global_
_lib_name mon_lib
_lib_version 5.16
_lib_update 26/01/10
CONTENTS
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
ALA ALA 'ALANINE ' L-peptide 10 5 .
ARG ARG 'ARGININE ' L-peptide 24 11 .
HRG HRG 'homo-ARGININE ' L-peptide 29 13 .
ASN ASN 'ASPARAGINE ' L-peptide 14 8 .
ASP ASP 'ASPARTIC-ACID ' L-peptide 12 8 .
CSH CSH 'CYSTEINE ' L-peptide 11 6 .
CYS CYS 'CYSTINE ' L-peptide 11 6 .
GLN GLN 'GLUTAMINE ' L-peptide 17 9 .
GLU GLU 'GLUTAMIC-ACID ' L-peptide 15 9 .
GLY GLY 'GLYCINE ' L-peptide 7 4 .
HIS HIS 'HISTIDINE ' L-peptide 18 10 .
ILE ILE 'ISOLEUCINE ' L-peptide 19 8 .
LEU LEU 'LEUCINE ' L-peptide 19 8 .
LYS LYS 'LYSINE ' L-peptide 22 9 .
MET MET 'METHIONINE ' L-peptide 17 8 .
MSE MSE 'SELENOMETHIONINE ' L-peptide 17 8 .
ORN ORN 'ORNITHINE ' L-peptide 18 8 .
PHE PHE 'PHENYLALANINE ' L-peptide 20 11 .
PRO PRO 'PROLINE ' L-peptide 14 7 .
SER SER 'SERINE ' L-peptide 11 6 .
THR THR 'THREONINE ' L-peptide 14 7 .
TRP TRP 'TRYPTOPHAN ' L-peptide 24 14 .
TYR TYR 'TYROSINE ' L-peptide 21 12 .
VAL VAL 'VALINE ' L-peptide 16 7 .
ACE ACE 'acetyl ' polymer 6 3 .
FOR FOR 'Formyl ' polymer 2 2 .
ABA ABA 'ALPHA-AMINOBUTYRIC ACID ' L-peptide 13 6 .
BOC BOC 'TERT-BUTYLOXYCARBONYL GROUP ' polymer 16 7 .
BMT BMT '4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREO' L-peptide 31 13 .
SAR SAR 'SARCOSINE ' L-peptide 11 5 .
MLE MLE 'N-METHYLLEUCINE ' L-peptide 23 9 .
MVA MVA 'N-METHYLVALINE ' L-peptide 20 8 .
IVA IVA 'Isovaleric_acid ' polymer 15 6 .
DFO DFO '2,2-difluoro-3-hydrostatone ' polymer 27 14 .
NME NME 'N-methylamide ' polymer 6 2 .
AHT AHT '2-amino-2-hydroxyethyl-tyrosine ' non-polymer 27 16 .
PTR PTR 'PHOSPHOTYROSINE ' L-peptide 24 16 .
PCA PCA '5-pyrrolidone-2-carboxylic_acid ' L-peptide 14 8 .
HYP HYP '4-Hydroxyproline ' L-peptide 14 8 .
INI INI 'Amidinated_lysine_with_methyl_isonic' L-peptide 35 17 .
NLE NLE 'NORLEUCINE ' L-peptide 19 8 .
TYS TYS 'SULFONATED TYROSINE ' L-peptide 24 16 .
CGU CGU 'GAMMA-CARBOXY-GLUTAMIC ACID ' L-peptide 17 12 .
STA STA 'STATINE ' polymer 26 11 .
ILG ILG 'GLUTAMYL GROUP ' L-peptide 17 9 .
OCS OCS 'CYSTEINESULFONIC ACID ' L-peptide 13 9 .
KCX KCX 'LYSINE NZ-CARBOXYLIC ACID ' L-peptide 23 12 .
SAH SAH 'S-ADENOSYL-L-HOMOCYSTEINE ' L-peptide 43 26 .
SAM SAM 'S-ADENOSYLMETHIONINE ' L-peptide 47 26 .
SEP SEP 'PHOSPHOSERINE ' L-peptide 14 10 .
LLP LLP 'LYSINE-PYRIDOXAL-5*-PHOSPHATE ' L-peptide 38 24 .
5HP 5HP '5-Hydroxyproline ' L-peptide 14 8 .
CSO CSO 'S-HYDROXYCYSTINE ' L-peptide 12 7 .
ETA ETA 'ethanolamine ' polymer 9 4 .
TFA TFA 'TRIFLUOROACETYL GROUP ' polymer 6 6 .
ANI ANI '4-TRIFLUOROMEHYLANILINE ' polymer 17 11 .
MPR MPR 'BETA-MERCAPTOPROPIONATE ' polymer 9 5 .
DAM DAM 'N-METHYL-ALPHA-BETA-DEHYDROALANINE ' polymer 12 6 .
ACB ACB '2-AMINO-3-CARBONYLBUTANOIC ACID ' polymer 16 9 .
ADD ADD '2,6,8-TRIMETHYL-3-AMINO-9-BENZYL-9-M' polymer 54 23 .
CXM CXM 'N-CARBOXYMETHIONINE ' polymer 20 11 .
DIP DIP 'DIPENTYLAMINE ' polymer 34 11 .
BAL BAL 'BETA-ALANINE ' polymer 10 5 .
Ad A 'Adenosine ' DNA 32 21 .
Cd C 'Cytidine ' DNA 30 19 .
Gd G 'Guanosine ' DNA 33 22 .
Td T 'Thymidine ' DNA 32 20 .
Tr T 'Thymidine ' RNA 35 22 .
Ar A 'Adenosine ' RNA 33 22 .
Cr C 'Cytidine ' RNA 31 20 .
Gr G 'Guanosine ' RNA 34 23 .
Ur U 'Uridine ' RNA 30 20 .
YG YG 'Wybutosine ' RNA 65 39 .
PSU PSU 'Pseudouridine ' RNA 29 20 .
Ir I 'Inosine ' RNA 32 22 .
MAN-b-D MAN 'beta_D_mannose ' D-pyranose 24 12 .
NAG-b-D NAG 'beta_D_N-acetyl-Glucosamine ' D-pyranose 30 15 .
SIA SIA 'sialic-acid ' L-saccharide 39 21 .
FUC-a-L FUC 'alpha_L_fucose ' L-pyranose 23 11 .
GAL-b-D GAL 'beta_D_galactose ' D-pyranose 24 12 .
GLC-b-D GLC 'beta_D_glucose ' D-pyranose 24 12 .
XYL XYL 'xylose ' D-furanose 20 10 .
DRB DRB 'deoxyribose ' D-furanose 19 9 .
RIB RIB 'ribose ' D-furanose 20 10 .
FRC FRC 'alpha_fructose ' D-furanose 24 12 .
FRU FRU 'beta_fructose ' D-furanose 24 12 .
XYS XYS 'D-Xylose ' D-pyranose 18 10 .
XLS XLS 'D-Xylose_(open_chain_form) ' D-saccharide 20 10 .
ARB ARB 'beta_L_arabinose ' L-pyranose 20 10 .
RIP RIP 'RIBOSE(PYRANOSE FORM) ' L-pyranose 20 10 .
ABE ABE 'ABEQUOSE ' L-pyranose 22 10 .
RAM RAM 'RHAMNOSE ' L-pyranose 23 11 .
MAL MAL 'MALTOSE ' D-saccharide 45 23 .
LAT LAT 'LACTOSE ' D-saccharide 45 23 .
SUC SUC 'SUCROSE ' D-saccharide 45 23 .
GCU-b-D GCU 'D-GLUCURONIC ACID ' D-pyranose 22 13 .
CEG-b-D CEG '4,6-O-(1_cagboxyethylidene-beta-d-GL' non-polymer 30 17 .
FE . 'ferrum ' non-polymer 1 1 .
CEL . 'carbon ' non-polymer 1 1 .
P . 'phosphorus ' non-polymer 1 1 .
S . 'sulfur ' non-polymer 1 1 .
BR . 'bromine ' non-polymer 1 1 .
CL . 'chlorine ' non-polymer 1 1 .
CA . 'calcium ' non-polymer 1 1 .
NO . 'No ' non-polymer 1 1 .
CO . 'cobalt ' non-polymer 1 1 .
CU . 'copper ' non-polymer 1 1 .
ZN . 'zinc ' non-polymer 1 1 .
MG . 'magnesium ' non-polymer 1 1 .
MN . 'manganese ' non-polymer 1 1 .
CD . 'cadmium ' non-polymer 1 1 .
F . 'fluorine ' non-polymer 1 1 .
NA . 'sodium ' non-polymer 1 1 .
B . 'boron ' non-polymer 1 1 .
HG . 'mercury ' non-polymer 1 1 .
V . 'vanadium ' non-polymer 1 1 .
PB . 'lead ' non-polymer 1 1 .
HOH . 'water ' solvent 3 1 .
SO3 . 'SULFITE ION ' non-polymer 4 4 .
SO4 . 'sulphate-(SO4) ' non-polymer 5 5 .
PO3 . 'PHOSPHITE ION ' non-polymer 4 4 .
PO4 . 'phosphate-(PO4) ' non-polymer 5 5 .
CH2 . 'Methylene ' non-polymer 3 1 .
SCN . 'THIOCYANATE ION ' non-polymer 3 3 .
CYN . 'CYANIDE ION ' non-polymer 2 2 .
CMO . 'CARBON MONOXIDE ' non-polymer 2 2 .
GD . 'GADOLINIUM ATOM ' non-polymer 1 1 .
TB . 'Tb ' non-polymer 1 1 .
DY . 'Dy ' non-polymer 1 1 .
NH4 . 'AMMONIUM ION ' non-polymer 5 1 .
NH2 . 'AMINO GROUP ' non-polymer 3 1 .
OH . 'HYDROXIDE ION ' non-polymer 2 1 .
HO . 'HOLMIUM ATOM ' non-polymer 1 1 .
ER . 'Er ' non-polymer 1 1 .
TM . 'Tm ' non-polymer 1 1 .
DOD . 'DEUTERATED WATER ' non-polymer 3 1 .
OXY . 'OXYGEN MOLECULE ' non-polymer 2 2 .
C2O . 'CU-O-CU LINKAGE ' non-polymer 3 3 .
C1O . 'CU-O LINKAGE ' non-polymer 2 2 .
IN . 'INDIUM (III) ION ' non-polymer 1 1 .
NI . 'NICKEL (II) ION ' non-polymer 1 1 .
NO3 . 'NITRATE ION ' non-polymer 4 4 .
NO2 . 'NITRITE ION ' non-polymer 3 3 .
IOD . 'IODIDE ION ' non-polymer 1 1 .
MTO . 'BOUND WATER ' non-polymer 3 1 .
SR . 'STRONTIUM ION ' non-polymer 1 1 .
YB . 'YTTERBIUM (III) ION ' non-polymer 1 1 .
LU . 'Lu ' non-polymer 1 1 .
TH . 'Th ' non-polymer 1 1 .
PA . 'Pa ' non-polymer 1 1 .
AL . 'ALUMINUM ION ' non-polymer 1 1 .
HYD . 'HYDROXY GROUP ' non-polymer 2 1 .
IUM . 'URANYL(VI) ION ' non-polymer 3 3 .
UEL . 'U ' non-polymer 1 1 .
FLO . 'FLUORO GROUP ' non-polymer 1 1 .
TE . 'te ' non-polymer 1 1 .
K . 'POTASSIUM ION ' non-polymer 1 1 .
LI . 'LITHIUM ION ' non-polymer 1 1 .
RB . 'RUBIDIUM ION ' non-polymer 1 1 .
FE2 . 'FE(II) ION ' non-polymer 1 1 .
NMO . 'NITROGEN MONOXIDE ' non-polymer 2 2 .
OXO . 'OXO GROUP ' non-polymer 1 1 .
CO2 . 'CARBON DIOXIDE ' non-polymer 3 3 .
BA . 'BARIUM ION ' non-polymer 1 1 .
LA . 'La ' non-polymer 1 1 .
HF . 'Hf ' non-polymer 1 1 .
TA . 'Ta ' non-polymer 1 1 .
O . 'OXYGEN ATOM ' non-polymer 1 1 .
N . 'Nitrogen atom ' non-polymer 1 1 .
PER . 'PEROXIDE ION ' non-polymer 2 2 .
SM . 'SAMARIUM (III) ION ' non-polymer 1 1 .
EU . 'Eu ' non-polymer 1 1 .
CS . 'CESIUM ION ' non-polymer 1 1 .
MN3 . 'MANGANESE (III) ION ' non-polymer 1 1 .
CU1 . 'COPPER (I) ION ' non-polymer 1 1 .
H . 'HYDROGEN ATOM ' non-polymer 1 0 .
TL . 'THALLIUM (I) ION ' non-polymer 1 1 .
BI . 'Bismut ' non-polymer 1 1 .
PO . 'Po ' non-polymer 1 1 .
AT . 'At ' non-polymer 1 1 .
RN . 'Rn ' non-polymer 1 1 .
FR . 'Fr ' non-polymer 1 1 .
RA . 'Ra ' non-polymer 1 1 .
AC . 'Ac ' non-polymer 1 1 .
CE . 'Ce ' non-polymer 1 1 .
PR . 'Pr ' non-polymer 1 1 .
ND . 'Nd ' non-polymer 1 1 .
PM . 'Pm ' non-polymer 1 1 .
H2S . 'HYDROSULFURIC ACID ' non-polymer 3 1 .
BRO . 'BROMO GROUP ' non-polymer 1 1 .
IDO . 'IODO GROUP ' non-polymer 1 1 .
PT . 'PLATINUM (II) ION ' non-polymer 1 1 .
SI . '. ' non-polymer 1 1 .
GE . '. ' non-polymer 1 1 .
SN . '. ' non-polymer 1 1 .
SB . '. ' non-polymer 1 1 .
BE . '. ' non-polymer 1 1 .
SC . '. ' non-polymer 1 1 .
TI . '. ' non-polymer 1 1 .
ZR . '. ' non-polymer 1 1 .
NB . '. ' non-polymer 1 1 .
NP . '. ' non-polymer 1 1 .
CMA . '. ' non-polymer 1 1 .
Y . '. ' non-polymer 1 1 .
PU . '. ' non-polymer 1 1 .
AM . '. ' non-polymer 1 1 .
BK . '. ' non-polymer 1 1 .
CF . '. ' non-polymer 1 1 .
ES . '. ' non-polymer 1 1 .
FM . '. ' non-polymer 1 1 .
MD . '. ' non-polymer 1 1 .
LR . '. ' non-polymer 1 1 .
CR . '. ' non-polymer 1 1 .
MO . '. ' non-polymer 1 1 .
TC . '. ' non-polymer 1 1 .
RU . '. ' non-polymer 1 1 .
RH . '. ' non-polymer 1 1 .
PD . '. ' non-polymer 1 1 .
W . '. ' non-polymer 1 1 .
RE . '. ' non-polymer 1 1 .
OS . '. ' non-polymer 1 1 .
AG . '. ' non-polymer 1 1 .
AU . '. ' non-polymer 1 1 .
AS . '. ' non-polymer 1 1 .
SE . '. ' non-polymer 1 1 .
HE . '. ' non-polymer 1 1 .
NE . '. ' non-polymer 1 1 .
AR . '. ' non-polymer 1 1 .
KR . '. ' non-polymer 1 1 .
IR . '. ' non-polymer 1 1 .
GA . '. ' non-polymer 1 1 .
XE . '. ' non-polymer 1 1 .
DUM . 'dummy atom ' non-polymer 1 1 .
OLA . 'OLEIC ACID ' non-polymer 53 20 .
PLM . 'PALMITIC ACID ' non-polymer 49 18 .
5GP . 'GUANOSINE-5*-MONOPHOSPHATE ' non-polymer 36 24 .
MTX . 'METHOTREXATE ' non-polymer 53 33 .
RTL . 'RETINOL ' non-polymer 51 21 .
2GP . 'GUANOSINE-2*-MONOPHOSPHATE ' non-polymer 36 24 .
3GP . 'GUANOSINE-3*-MONOPHOSPHATE ' non-polymer 36 24 .
ADP . 'ADENOSINE-5*-DIPHOSPHATE ' non-polymer 39 27 .
2AM . 'ADENOSINE-2*-MONOPHOSPHATE ' non-polymer 35 23 .
AMP . 'ADENOSINE MONOPHOSPHATE ' non-polymer 35 23 .
ATP . 'ADENOSINE-5*-TRIPHOSPHATE ' non-polymer 43 31 .
BEN . 'BENZYLDIAMINE ' non-polymer 18 9 .
BNZ . 'BENZENE ' non-polymer 12 6 .
BTN . 'BIOTIN ' non-polymer 31 16 .
CAC . 'CACODYLATE ION ' non-polymer 11 5 .
CAM . 'CAMPHOR ' non-polymer 27 11 .
CAP . '2-CARBOXYARABINITOL-1,5-DIPHOSPHATE ' non-polymer 30 21 .
CBX . 'CARBOXY GROUP ' non-polymer 3 3 .
CBZ . 'CARBOBENZOXY GROUP ' non-polymer 17 10 .
CB3 . '10-PROPARGYL-5,8-DIDEAZAFOLIC ACID ' non-polymer 56 35 .
CIT . 'CITRIC ACID ' non-polymer 18 13 .
CMP . 'ADENOSINE-3*,5*-CYCLIC-MONOPHOSPHATE' non-polymer 33 22 .
COA . 'COENZYME A ' non-polymer 80 48 .
CO3 . 'CARBONATE ION ' non-polymer 4 4 .
DCE . '1,2-DICHLOROETHANE(ETHYLENE DICHLORI' non-polymer 8 4 .
DM1 . 'DAUNOMYCIN ' non-polymer 67 38 .
DMF . 'DIMETHYLFORMAMIDE ' non-polymer 12 5 .
DMS . 'DIMETHYL SULFOXIDE ' non-polymer 10 4 .
DMY . 'DISTAMYCIN A ' non-polymer 62 35 .
EOH . 'ETHANOL ' non-polymer 9 3 .
FAD . 'FLAVIN-ADENINE DINUCLEOTIDE ' non-polymer 84 53 .
FBP . 'FRUCTOSE-1,6-DISPHOSPHATE ' non-polymer 30 20 .
FMN . 'FLAVIN MONONUCLEOTIDE ' non-polymer 50 31 .
FMT . 'FORMIC ACID ' non-polymer 5 3 .
FOL . 'FOLIC ACID ' non-polymer 49 32 .
F6P . 'FRUCTOSE-6-PHOSPHATE ' non-polymer 27 16 .
G3P . '3-PHOSPHOGLYCEROL ' non-polymer 17 10 .
CH3 . 'METHYL GROUP ' non-polymer 4 1 .
ETH . 'ETHYL GROUP ' non-polymer 7 2 .
EDO . '1,2-ETHANEDIOL [ETHYLEN GLYCOL] ' non-polymer 10 4 .
BEZ . 'BENZOIC ACID ' non-polymer 14 9 .
ATA . '3-AMINO-1H-1,2,4-TRIAZOL ' non-polymer 10 6 .
HMD . 'heme-D ' non-polymer 75 44 .
HEC . 'heme-C ' non-polymer 75 43 .
SRM . 'SIROHEME ' non-polymer 97 63 .
PRX . 'PEROXIDE ' non-polymer 4 2 .
HEM . 'heme-(porphirin-IX) ' non-polymer 73 43 .
AZI . 'azide ' non-polymer 3 3 .
VO4 . 'Vanadate ' non-polymer 5 5 .
WO4 . 'TUNGSTATE(VI)ION ' non-polymer 5 5 .
MOH . 'Methanol ' non-polymer 6 2 .
ACN . 'Acetone ' non-polymer 10 4 .
FEO . 'mu-oxo-diiron ' non-polymer 3 3 .
GDP . 'GUANOSINE-5*-DIPHOSPHATE ' non-polymer 40 28 .
GTP . 'GUANOSINE-5*-TRIPHOSPHATE ' non-polymer 44 32 .
HT . 'HOECHST 33258 ' non-polymer 56 32 .
ICT . 'ISOCITRIC ACID ' non-polymer 18 13 .
IMD . 'IMIDAZOLE ' non-polymer 10 5 .
IMP . 'INOSINE-5*-MONOPHOSPHATE ' non-polymer 34 23 .
IPA . 'ISOPROPYL ALCOHOL ' non-polymer 12 4 .
LDA . 'LAURYL DIMETHYLAMINE-OXIDE ' non-polymer 48 16 .
MES . 'N-(EHTYLSULFITE)MORPHOLINE ' non-polymer 24 12 .
MPD . '2-METHYL-2,4-PENTANEDIOL ' non-polymer 22 8 .
MYR . 'MYRISTIC ACID ' non-polymer 43 16 .
NAD . 'NICOTINAMIDE-ADENINE-DINUCLEOTIDE ' non-polymer 70 44 .
NAP . 'NADP NICOTINAMIDE-ADENINE-DINUCLEOT' non-polymer 73 48 .
NDP . 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-D' non-polymer 75 48 .
NT . 'NETROPSIN ' non-polymer 57 31 .
OAA . 'OXALOACETATE ION ' non-polymer 11 9 .
OXM . 'OXAMIC ACID ' non-polymer 8 6 .
PGA . '2-PHOSPHOGLYCOLIC ACID ' non-polymer 11 9 .
PGH . 'PHOSPHOGLYCOLOHYDROXAMIC ACID ' non-polymer 14 10 .
PLP . 'PYRIDOXAL-5*-PHOSPHATE ' non-polymer 24 16 .
PMP . '4*-DEOXY-4*-AMINOPYRIDOXAL-5*-PHOSPH' non-polymer 27 16 .
PYR . 'PYRUVIC ACID ' non-polymer 9 6 .
RET . 'RETINAL ' non-polymer 49 21 .
SOR . 'D-SORBITOL ' non-polymer 26 12 .
SPH . 'SPHINGOSINE ' non-polymer 58 21 .
SPM . 'SPERMINE ' non-polymer 40 14 .
THP . 'THYMIDINE-3*,5*-DIPHOSPHATE ' non-polymer 36 25 .
TRS . 'TROMETHAMINE ' non-polymer 19 8 .
UFP . '5-FLUORO-2*-DEOXYURIDINE-5*-MONOPHOS' DNA 31 21 .
UMP . '2*-DEOXYURIDINE 5*-MONOPHOSPHATE ' DNA 31 20 .
BCT . 'BICARBONATE ION ' non-polymer 5 4 .
ACT . 'ACETATE ION ' non-polymer 7 4 .
PXZ . '2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-' non-polymer 34 22 .
AHG . '2,5-ANHYDROGLUCITOL-1,6-DIPHOSPHATE ' non-polymer 29 19 .
GOL . 'GLYCEROL ' non-polymer 14 6 .
HCA . '3-HYDROXY-3-CARBOXY-ADIPIC ACID ' non-polymer 21 14 .
DAN . '2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMI' non-polymer 36 20 .
SIN . 'SUCCINIC ACID ' non-polymer 12 8 .
GPS . '(9S,10S)-9-(S-GLUTATHIONYL)-20-HYDRO' non-polymer 60 35 .
FK5 . 'ASCOMYCIN ' non-polymer 126 57 .
CTP . 'CYTIDINE-5*-TRIPHOSPHATE ' non-polymer 41 29 .
OME . 'METHOXY GROUP ' non-polymer 5 2 .
AP5 . 'BIS(ADENOSINE)-5*-PENTAPHOSPHATE ' non-polymer 81 57 .
MAE . 'MALEIC ACID ' non-polymer 10 8 .
MLT . 'MALATE ION ' non-polymer 13 9 .
GTT . 'GLUTATHIONE ' non-polymer 35 20 .
NBN . 'N-BUTYL ISOCYANIDE ' non-polymer 15 6 .
PTL . 'PENTANAL ' non-polymer 16 6 .
TOS . 'P-SULFINOTOLUENE ' non-polymer 18 10 .
GNP . '5*-GUANOSYL-IMIDO-TRIPHOSPHATE ' non-polymer 45 32 .
TPP . 'THIAMIN DIPHOSPHATE ' non-polymer 42 26 .
AZM . '5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULF' non-polymer 19 13 .
REA . 'RETINOIC ACID ' non-polymer 49 22 .
FES . 'FE2/S2 (INORGANIC) CLUSTER ' non-polymer 4 4 .
FS3 . 'FE3-S4 CLUSTER ' non-polymer 7 7 .
FS4 . 'IRON/SULFUR CLUSTER ' non-polymer 8 8 .
CLF . 'FE(8)-S(7) CLUSTER ' non-polymer 15 15 .
MO4 . 'MAGNESIUM ION, 4 WATERS COORDINATED ' non-polymer 9 5 .
MO5 . 'MAGNESIUM ION, 5 WATERS COORDINATED ' non-polymer 11 6 .
MO6 . 'MAGNESIUM ION, 6 WATERS COORDINATED ' non-polymer 13 7 .
NCO . 'COBALT HEXAMMINE ION ' non-polymer 25 7 .
XUL . 'D-XYLULOSE ' non-polymer 20 10 .
PHB . 'P-HYDROXYBENZOIC ACID ' non-polymer 15 10 .
UDP . 'URIDINE-5*-DIPHOSPHATE ' non-polymer 36 25 .
DCT . '2*,3*-DIDEOXYCYTIDINE 5*-TRIPHOSPHAT' non-polymer 39 27 .
GSP . 'GUANOSINE DIPHOSPHATE MONOTHIOPHOSPH' non-polymer 46 32 .
C8E . '(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE' non-polymer 55 21 .
GTX . 'S-HEXYLGLUTATHIONE ' non-polymer 53 26 .
BCL . 'BACTERIOCHLOROPHYLL A ' non-polymer 140 66 .
BPH . 'BACTERIOPHEOPHYTIN A ' non-polymer 141 65 .
U10 . 'UBIQUINONE-10 ' non-polymer 153 63 .
INH . 'N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHE' non-polymer 70 35 .
EQP . '(4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-A' non-polymer 39 21 .
ALF . 'TETRAFLUOROALUMINATE ION ' non-polymer 5 5 .
SGN . 'N,O6-DISULFO-GLUCOSAMINE ' D-pyranose 31 20 .
BME . 'BETA-MERCAPTOETHANOL ' non-polymer 10 4 .
PHS . 'PHOSPHONO GROUP ' non-polymer 6 4 .
HED . '2-HYDROXYETHYL DISULFIDE ' non-polymer 18 8 .
DDF . '5,10-DIDEAZAFOLIC ACID ' non-polymer 51 32 .
POP . 'PYROPHOSPHATE 2- ' non-polymer 9 9 .
B12 . 'COBALAMIN ' non-polymer 178 91 .
NGM . 'NOGALAMYCIN ' non-polymer 105 56 .
EPE . '4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHA' non-polymer 33 15 .
HPA . 'HYPOXANTHINE ' non-polymer 14 10 .
IPH . 'PHENOL ' non-polymer 13 7 .
ACY . 'ACETIC ACID ' non-polymer 7 4 .
DMP . 'DMP323(INHIBITOR) ' non-polymer 80 42 .
GAC . 'DIHYDRO-ACARBOSE ' non-polymer 89 44 .
U0E . 'U89360E ' non-polymer 94 42 .
EST . 'ESTRADIOL ' non-polymer 44 20 .
UPG . 'URIDINE-5*-DIPHOSPHATE-GLUCOSE ' non-polymer 58 36 .
TTP . '2*-deoxy-thymidine-5*-tryphosphate ' non-polymer 42 29 .
DTT . '2,3-DIHYDROXY-1,4-DITHIOBUTANE ' non-polymer 18 8 .
DTT_oxd . '2,3-DIHYDROXY-1,4-DITHIOBUTANE (oxd)' non-polymer 16 8 .
061 . '2-BUTYL-6-HYDROXY-3-[2"-(1H-TETRAZOL' non-polymer 58 34 M
072 . '(+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)B' non-polymer 89 44 M
100 . '1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(' non-polymer 28 20 M
101 . '3"-MONOPHOSPHAT ' non-polymer 34 22 M
102 . 'GAMMA-DEOXY-GAMMA-SULFO-GUANOSINE-5"' non-polymer 46 32 M
103 . '3"-MONOPHOSPHAT ' non-polymer 33 21 M
104 . 'N,N"-BIS(2-AMINOETHYL)-1,2-ETHANEDIA' non-polymer 28 10 M
165 . 'N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL' non-polymer 74 39 .
13P . '1,3-DIHYDROXYACETONEPHOSPHATE ' non-polymer 15 10 M
146 . '[4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3' non-polymer 106 62 M
15P . 'POLYETHYLENE GLYCOL (N=34) ' non-polymer 244 104 M
1AP . '2,6-DIAMINOPURINE NUCLEOTIDE ' non-polymer 36 23 M
1AR . '4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-AL' D-pyranose 30 14 M
1BH . 'N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-' non-polymer 67 34 M
1C5 . '[[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GL' non-polymer 77 41 M
1CU . 'COPPER ION, 1 WATER COORDINATED ' non-polymer 4 2 M
1DA . '1-DEAZA-ADENOSINE ' non-polymer 33 19 M
1GL . '4-O-METHYL-2,6-DIDEOXY-ALPHA-D-GALAC' D-pyranose 25 11 M
1GN . '2-DEOXY-2-AMINOGALACTOSE ' D-pyranose 25 12 M
1IN . '1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-C' non-polymer 96 45 M
1MC . '1-METHYLCYTOSINE ' non-polymer 16 9 M
1MG . '1N-METHYLGUANOSINE-5"-MONOPHOSPHATE ' RNA 39 25 M
1MZ . '1-METHYLIMIDAZOLE ' non-polymer 13 6 M
1NB . '2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENA' non-polymer 28 12 M
1NI . '4-[2-(2-ACETYLAMINO-3-NAPHTHALEN-1-Y' non-polymer 116 58 M
1PA . 'PHENYLMETHYLACETIC ACID ALANINE ' L-peptide 27 16 M
1PC . '1-(PHENYL-1-CYCLOHEXYL)PIPERIDINE ' non-polymer 43 18 M
1PG . '2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY' non-polymer 41 17 M
1PI . '3-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-L' non-polymer 32 15 M
1PN . '(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM' non-polymer 37 20 M
1PY . '2-OXO-3-PHENYLPROPIONIC ACID ' non-polymer 19 12 M
1UN . '2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-B' non-polymer 85 40 M
216 . '[4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYD' non-polymer 60 30 M
24T . '2-AMINO-4-METHYLTHIAZOLE ' non-polymer 13 7 M
25T . '2-AMINO-5-METHYLTHIAZOLE ' non-polymer 14 7 M
26P . '2-AMINO-6-OXOPIMELIC ACID ' non-polymer 22 13 M
2AB . '4-(2-AMINOETHYL)BENZENESULFONIC ACID' non-polymer 22 12 M
2AN . '1-ANILINO-8-NAPHTHALENE SULFONATE ' non-polymer 33 21 M
2AP . '2-AMINOPYRIDINE ' non-polymer 14 7 M
2AS . 'BETA-METHYL-ASPARTIC ACID ' L-peptide 17 10 M
2BL . '(3S, 4R)-1-TOLUENESULPHONYL-3-ETHYL-' non-polymer 34 20 .
2CP . '2-CARBOXYPROPYL-COENZYME A ' non-polymer 91 54 M
2DA . '2",3"-DIDEOXYADENOSINE-5"-MONOPHOSPH' non-polymer 33 21 M
2DP . '3-[[3-METHYLPHOSPHONO-GLYCEROLYL]PHO' non-polymer 156 60 M
2DT . '3"-DEOXYTHYMIDINE-5"-MONOPHOSPHATE ' non-polymer 33 20 M
2EP . '2-ETHYLPIPERIDINE ' non-polymer 23 8 M
2EZ . '2-ETHYLIMIDAZOLE ' non-polymer 15 7 M
2FP . '1,6-FRUCTOSE DIPHOSPHATE (LINEAR FOR' non-polymer 30 20 M
2FU . 'BUT-2-ENEDIAL ' non-polymer 10 6 M
2GL . '4-O-ACETYL-2,6-DIDEOXY-ALPHA-D-GALAC' D-pyranose 27 13 M
2HP . 'DIHYDROGENPHOSPHATE ION ' non-polymer 7 5 M
2IB . '2-IODOBENZYL GROUP ' non-polymer 14 8 M
2MA . '2-METHYLADENOSINE-5"-MONOPHOSPHATE ' RNA 38 24 M
2MD . 'MONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3' non-polymer 73 47 M
2ME . 'METHOXYETHYL ' non-polymer 11 4 M
2MO . 'MOLYBDENUM (IV)OXIDE ION ' non-polymer 3 3 M
2MZ . '2-METHYLIMIDAZOLE ' non-polymer 12 6 M
2NO . 'NITROGEN DIOXIDE ' non-polymer 3 3 M
2OG . '2-OXO-GLUTARIC ACID ' non-polymer 14 10 M
2PA . 'DIAMIDOPHOSPHATE ' non-polymer 9 5 M
2PE . 'NONAETHYLENE GLYCOL ' non-polymer 66 28 M
2PG . '2-PHOSPHOGLYCERIC ACID ' non-polymer 15 11 M
2PH . '[7,8-DIHYDRO-PTERIN-6-YL METHANYL]-P' non-polymer 30 22 M
2PL . 'PHOSPHOGLYCOLIC ACID ' non-polymer 11 9 M
2PP . '2-PROPYL-PENTANOIC ACID ' non-polymer 25 10 M
2TB . '1,3-DIAMINO-4,5,6-TRIHYDROXY-CYCLOHE' non-polymer 27 11 M
345 . '4-[4-(4-CHLORO-PHENOXY)-BENZENESULFO' non-polymer 48 28 M
35G . 'GUANOSINE-3",5"-MONOPHOSPHATE ' non-polymer 34 23 M
3AP . '3-AMINOPYRIDINE ' non-polymer 14 7 M
3CN . '3-AMINOPROPYL ' non-polymer 12 4 M
3CP . '3-CARBOXYPROPYL-COENZYME A ' non-polymer 91 54 M
3DR . '1",2"-DIDEOXYRIBOFURANOSE-5"-PHOSPHA' DNA 21 12 M
3FM . '3-O-FORMAMIDO-ALPHA-D-MANNOPYRANOSID' D-pyranose 28 15 M
3GA . '3-PIPERIDYL-N-GUANIDINO-L-ALANINE ' L-peptide 32 15 M
3HB . '3-HYDROXYBENZOIC ACID ' non-polymer 15 10 M
3HP . '3-HYDROXYPHENYLACETATE ' non-polymer 18 11 M
3IB . '3-INDOLEBUTYRIC ACID ' non-polymer 27 15 M
3IN . 'N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R' non-polymer 106 51 M
3MA . '6-AMINO-3-METHYLPURINE ' non-polymer 19 11 M
3MB . '3-METHYLBENZAMIDE ' non-polymer 20 11 M
3MC . '3-METHYLCYTOSINE ' non-polymer 17 9 M
3MF . '3-O-METHYLFRUCTOSE IN LINEAR FORM ' non-polymer 27 13 M
3MP . '3-METHYLPYRIDINE ' non-polymer 14 7 M
3MT . '3-METHYLTHIAZOLIUM ION ' non-polymer 12 6 M
3PG . '3-PHOSPHOGLYCERIC ACID ' non-polymer 15 11 M
3PO . 'TRIPHOSPATE ' non-polymer 13 13 M
3PY . '3-HYDROXYPYRUVIC ACID ' non-polymer 10 7 M
450 . '[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA ' non-polymer 78 40 M
478 . '3-[(4-AMINO-BENZENESULFONYL)-ISOBUT ' non-polymer 70 35 M
4AB . '2,4-DIAMINO-6-[2,3-DIHYDROXY-PROP-3-' non-polymer 33 17 M
4AM . '4-AMINO-2-DEOXY-2,3-DEHYDRO-N-NEURAM' non-polymer 37 20 M
4AN . '6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DI' non-polymer 24 16 M
4AP . '4-AMINOPYRIDINE ' non-polymer 14 7 M
4HP . '4-HYDROXYPHENYLACETATE ' non-polymer 18 11 M
4IP . 'INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE' non-polymer 36 28 M
4MZ . '4-METHYLIMIDAZOLE ' non-polymer 12 6 M
4NC . '4-NITROCATECHOL ' non-polymer 16 11 M
4PB . 'N-HYDROXY-4-PHOSPHONO-BUTANAMIDE ' non-polymer 19 11 M
4PP . '(2S)-(3"-AMIDINO-3-BIPHENYL)-5-(4-PY' non-polymer 52 29 M
4SC . '4"-THIO-2"-DEOXYCYTIDINE-5"-MONOPHOS' non-polymer 36 20 M
4SU . '4-THIOURIDINE-5"-MONOPHOSPHATE ' RNA 32 21 M
4TB . '4-(2-THIENYL)BUTYRIC ACID ' non-polymer 20 11 M
577 . '4-[5-(4-FLUORO-PHENYL)-2-[4-METHANES' non-polymer 43 27 M
587 . 'C32-O-(1-METHYL-INDOL-5-YL) 18-HYDRO' non-polymer 143 67 M
5AD . '5"-DEOXYADENOSINE ' non-polymer 31 18 M
5AT . '5"-AMINO-5"-DEOXYTHYMIDINE ' non-polymer 32 17 M
5CM . '5-METHYL-2"-DEOXY-5"-CYTIDYLIC ACID ' DNA 35 21 M
5IT . '5-IODO-THYMIDINE-5"-PHOSPHATE ' DNA 31 21 M
5IU . '5-IODO-2"-DEOXYURIDINE-5"-MONOPHOSPH' DNA 31 21 M
5NC . '5-AZA-CYTIDINE-5"MONOPHOSPHATE ' DNA 31 20 M
5PA . 'N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXY' non-polymer 36 22 M
5PV . '5-PHENYLVALERIC ACID ' non-polymer 26 13 M
638 . '[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3' non-polymer 92 54 M
6CT . 'MONO-[5-HYDROXYMETHYL-2-METHYL-3-THY' non-polymer 38 21 M
6MP . '6-METHYLPURINE ' non-polymer 16 10 M
6PG . '6-PHOSPHOGLUCONIC ACID ' non-polymer 27 17 M
7MQ . 'MENAQUINONE-7 (ALTERED) ' non-polymer 112 48 M
818 . '18-HYDROXYASCOMYCIN ' non-polymer 126 57 .
846 . '[4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCL' non-polymer 79 43 .
858 . 'C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN ' non-polymer 145 67 .
8BR . '8-BROMO-ADENOSINE-5"-MONOPHOSPHATE ' RNA 35 24 M
8IG . '8-IODO-GUANINE ' non-polymer 16 12 M
961 . '3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TET' non-polymer 54 29 M
9AD . '9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)AC' non-polymer 43 23 M
9DI . '9-DEAZAINOSINE ' non-polymer 32 19 M
A15 . '3"-3"-DICHLOROPHENOL-1,8-3H-BENZO[DE' non-polymer 44 30 M
A23 . 'ADENOSINE-5"-PHOSPHATE-2",3"-CYCLIC ' RNA 36 26 M
A2G . 'N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE ' non-polymer 30 15 M
A2P . 'ADENOSINE-2"-5"-DIPHOSPHATE ' non-polymer 38 27 M
A3P . 'ADENOSINE-3"-5"-DIPHOSPHATE ' non-polymer 38 27 M
A70 . '(2S)-2-[(3R)-3-BENZYL-4-N-(4-METHYLP' non-polymer 123 53 M
A76 . 'N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-' non-polymer 116 58 M
A77 . 'N-{1-BENZYL-(2R,3S)-2,3-DIHYDROXY-4-' non-polymer 116 58 M
A78 . 'N-{1-BENZYL-3-HYDROXY-4-[3-METHYL-2-' non-polymer 117 57 M
A79 . 'N-{1-BENZYL-(2S,3S)-2,3-DIHYDROXY-4-' non-polymer 116 58 M
A80 . 'N-(5,5,8,8-TETRAMETHYL-5,8-DIHYDRO-N' non-polymer 48 26 M
A85 . 'N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDRO' non-polymer 116 60 M
A88 . '(5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXY' non-polymer 80 43 M
A9A . '1-(SULFOGLYCOLOYL-LEUCYL-THREONYL-VA' non-polymer 143 72 M
AAA . '(2-ACETYL-5-METHYLANILINO)(2,6-DIBRO' non-polymer 39 23 M
AAC . 'ACETYLAMINO-ACETIC ACID ' non-polymer 14 8 M
AAH . '1-[N-4"-NITROBENZYL-N-4"-CARBOXYBUTY' non-polymer 39 23 .
AAN . '2-(4-NITROPHENYL)ACETIC ACID ' non-polymer 19 13 M
AAP . 'ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-' non-polymer 39 23 M
AAR . 'ARGININEAMIDE ' non-polymer 28 12 M
AAS . '3-ACTOXYMERCURI-4-AMINOBENZENESULFON' non-polymer 26 16 .
ABC . 'MODIFIED ACARBOSE HEXASACCHARIDE ' non-polymer 127 64 M
ABH . '2(S)-AMINO-6-BORONOHEXANOIC ACID ' L-peptide 27 13 M
ABN . 'BENZYLAMINE ' non-polymer 17 8 M
ABP . '8-BROMOADENOSINE-5"-DIPHOSPHATE ' non-polymer 39 28 M
ABU . 'GAMMA-AMINO-BUTANOIC ACID ' non-polymer 15 7 M
AC2 . '9-HYROXYETHOXYMETHYLGUANINE ' non-polymer 27 16 M
ACA . '6-AMINOHEXANOIC ACID ' non-polymer 21 9 M
ACD . 'ARACHIDONIC ACID ' non-polymer 53 22 M
ACH . 'ACETYLCHOLINE ' non-polymer 26 10 M
ACI . '6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-E' non-polymer 25 12 M
ACM . 'ACETAMIDE ' non-polymer 9 4 M
ACO . 'ACETYL COENZYME *A ' non-polymer 85 51 M
ACP . 'PHOSPHOMETHYLPHOSPHONIC ACID ADENYLA' non-polymer 45 31 M
ACR . 'ACARBOSE ' non-polymer 87 44 M
ACV . 'L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-V' non-polymer 47 24 M
ACX . 'ALPHA-CYCLODEXTRIN (CYCLOHEXA-AMYLOS' non-polymer 126 66 M
ADC . '(1"R,2"S)-9-(2-HYDROXY-3"-KETO-CYCLO' non-polymer 28 17 M
ADE . 'ADENINE ' non-polymer 15 10 M
ADG . 'O-3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRAN' non-polymer 26 12 M
ADM . 'ADAMANTANE ' non-polymer 26 10 M
ADN . 'ADENOSINE ' non-polymer 32 19 M
ADR . '2,6-DIAMINO-2,3,6-TRIDEOXY-ALPHA-D-R' non-polymer 24 10 M
ADS . 'ADENOSINE-5'-(DITHIO)PHOSPHATE ' non-polymer 37 23 M
ADT . '3"-DEOXY-3"-ACETAMIDO-THYMIDINE ' non-polymer 37 20 M
ADU . '3"-DEOXY-3"-ACETAMIDO-URIDINE ' non-polymer 35 20 M
ADW . 'ADENOSINE-5"-DITUNGSTATE ' non-polymer 42 27 M
AE2 . 'AETIOCHOLANOLONE ' non-polymer 51 21 M
AEB . 'AERUGINOSIN 98-B ' non-polymer 90 45 M
AEI . 'THREONINE-ASPARTIC ESTER ' L-peptide 30 16 M
AEN . '5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHY' non-polymer 36 21 M
AET . 'N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)' RNA 54 34 M
AF . '2-AMINOFLUORENE ' non-polymer 25 14 .
AF1 . '4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TR' D-pyranose 45 22 M
AF3 . 'ALUMINUM FLUORIDE ' non-polymer 4 4 M
AFA . 'N-(1-OXO-7-METHYLOCTADIEN-2,3-4,5-YL' non-polymer 38 19 M
AFP . 'ALPHA FRUCTOSE 1,6-DIPHOSPHATE ' non-polymer 30 20 M
AG7 . '4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(' non-polymer 84 43 M
AGF . 'O-(((1R)-((N-(PHENYL-METHOXY-CARBONY' non-polymer 55 32 M
AGL . '4,6-DIDEOXY-4-AMINO-ALPHA-D-GLUCOSE ' D-pyranose 24 11 M
AGM . '4-METHYL-ARGININE ' L-peptide 29 13 M
AGN . 'PHOSPHOAMINOPHOSPHONIC ACID 3"-O-(N-' non-polymer 61 41 M
AGP . '2-DEOXY-2-AMINO GLUCITOL-6-PHOSPHATE' non-polymer 30 16 M
AGS . 'PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE' non-polymer 44 31 M
AGU . 'AMINOGUANIDINE ' non-polymer 11 5 M
AH0 . '2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA' D-pyranose 35 19 M
AH1 . 'AHA001 ' non-polymer 74 40 M
AHA . '6-AMINO HEXANOIC ACID ' non-polymer 21 9 M
AHB . 'BETA-HYDROXYASPARAGINE ' L-peptide 17 10 M
AHC . '4-AMINOHYDROCINNAMIC ACID ' non-polymer 22 12 M
AHH . 'AMINO-HYDROXYHEPTANOIC ACID ' non-polymer 25 11 M
AHM . '2,5-ANHYDROMANNITOL-1,6-DIPHOSPHATE ' non-polymer 29 19 M
AHS . '(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTY' non-polymer 49 20 M
AHU . '1",5"-ANHYDRO-2",3"-DIDEOXY-2"-(5-IO' non-polymer 31 18 M
AHX . 'SERYL-HYDROXAMATE-ADENOSINE MONOPHOS' non-polymer 49 30 M
AIB . 'ALPHA-AMINOISOBUTYRIC ACID ' non-polymer 15 7 M
AIP . 'ANTIPAIN ' non-polymer 86 43 M
AIR . 'N5-CARBOXYAMINOIMIDAZOLE RIBONUCLEOT' non-polymer 31 19 M
AJ3 . '3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-' non-polymer 19 9 M
AKG . '2-OXYGLUTARIC ACID ' non-polymer 14 10 M
AL1 . '3,,4-DIHYDRO-2-(3-METHOXYPHENYL)-2H-' non-polymer 37 23 M
AL2 . '3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPH' non-polymer 38 24 M
AL3 . '3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMET' non-polymer 34 22 M
AL4 . '(R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-ME' non-polymer 41 22 M
AL5 . 'THIOPHENE-2,5-DISULFONIC ACID 2-AMID' non-polymer 35 21 M
AL6 . '2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E' non-polymer 35 23 M
AL7 . '(S)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-' non-polymer 42 25 M
AL8 . '(R)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-' non-polymer 42 25 M
AL9 . 'N-[(4-METHOXYPHENYL)METHYL]2,5-THIOP' non-polymer 36 22 M
ALD . 'CARBOBENZYLOXYLEUCINYL-LEUCINYL-LEUC' non-polymer 77 34 M
ALE . 'ADR L-EPINEPHRINE ' non-polymer 26 13 M
ALL . 'D-ALLOPYRANOSE ' non-polymer 24 12 M
ALM . '3-AMINO-BUTAN-2-ONE ' non-polymer 15 6 M
ALN . 'NAPHTHALEN-2-YL-3-ALANINE ' non-polymer 28 16 M
ALO . 'ALLO-THREONINE ' L-peptide 16 8 M
ALP . '2-(1-CARBOXY-2-HYDROXY-ETHYL)-5,5-DI' non-polymer 29 16 M
ALR . 'ALRESTATIN ' non-polymer 27 19 M
ALS . '2-AMINO-3-OXO-4-SULFO-BUTYRIC ACID ' non-polymer 15 12 M
ALT . 'THIOALANINE ' non-polymer 13 6 M
ALZ . 'BENZYL ' non-polymer 50 24 M
AMA . '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX' non-polymer 40 25 M
AMC . 'AMINOMETHYLCYCLOHEXANE ' non-polymer 24 8 M
AMD . 'ASPARTYL-2"-DEOXY-ADENOSINE-5"-MONOP' non-polymer 47 30 M
AMG . 'ALPHA-METHYL-D-GALACTOSIDE ' D-pyranose 27 13 M
AMH . 'TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CAR' non-polymer 25 11 M
AMI . 'ALLOSAMIZOLINE ' non-polymer 31 15 M
AMN . '9-DEOXY-9-AMINO-2-O-METHYL-5-N-ACETY' non-polymer 43 22 M
AMS . '3-MERCURI-4-AMINOBENZENESULFONAMIDE ' non-polymer 19 12 M
AMU . 'N-ACETYLMURAMIC ACID ' D-pyranose 38 20 M
AMW . 'ADENOSINE MONOTUNGSTATE ' non-polymer 37 23 M
AMX . 'AMIDOCARBOXYMETHYLDETHIA COENZYME *A' non-polymer 86 51 M
AMY . 'ANTIMYCIN ' non-polymer 76 38 M
ANA . '4-O-ACETYL-ALPHA-2-OMETHYL-5-N-ACETY' non-polymer 47 25 M
AND . '3-BETA-HYDROXY-5-ANDROSTEN-17-ONE ' non-polymer 49 21 M
ANE . 'ADENINE ' non-polymer 15 10 M
ANL . 'ANILINE ' non-polymer 14 7 M
ANO . '5-BETA-ANDROSTANE-3,17-DIONE ' non-polymer 49 21 M
ANP . 'PHOSPHOAMINOPHOSPHONIC ACID-ADENYLAT' non-polymer 44 31 M
ANS . '5-(DIMETHYLAMINO)-1-NAPHTHALENESULFO' non-polymer 29 17 M
ANT . 'ANTHRAMYCIN ' non-polymer 40 23 M
AOP . 'PENTYLOXYAMINO-ACETALDEHYDE ' non-polymer 25 10 M
AP . 'N-1-AMINOPYRENE ' non-polymer 28 17 M
AP1 . '3-[3-(3,4-DIMETHOXY-PHENYL)-1-(1-{1 ' non-polymer 96 50 M
AP2 . 'PHOSPHOMETHYLPHOSPHONIC ACID ADENOSY' non-polymer 41 27 M
AP3 . '2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROP' non-polymer 35 18 M
APA . 'AMIDO PHENYL PYRUVIC ACID ' non-polymer 24 15 M
APB . 'M-AMINOPHENYLBORONIC ACID ' non-polymer 18 10 M
APC . 'DIPHOSPHOMETHYLPHOSPHONIC ACID ADENO' non-polymer 45 31 M
APE . 'MODIFIED PHENYLALANINE ' non-polymer 24 13 M
APF . '1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL' non-polymer 30 18 M
APG . 'ATROLACTIC ACID (2-PHENYL-LACTIC ACI' non-polymer 21 12 M
APH . 'P-AMIDINOPHENYL-3-ALANINE ' L-peptide 27 15 M
API . '2,6-DIAMINOPIMELIC ACID ' non-polymer 25 13 M
APM . 'M-AMIDINOPHENYL-3-ALANINE ' non-polymer 27 15 M
APN . '2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN' non-polymer 36 21 M
APP . '1-ACETYL-2-CARBOXYPIPERIDINE ' non-polymer 24 12 M
APR . 'ADENOSINE-5-DIPHOSPHORIBOSE ' non-polymer 57 36 M
APT . '2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-M' non-polymer 35 23 M
APU . 'ADENYLYL-3"-5"-PHOSPHO-URIDINE-3"-MO' non-polymer 65 43 M
APY . '2-AMINOMETHYL-PYRIDINE ' non-polymer 16 8 M
AQS . 'N,N-BIS(3-AMINOPROPYL)-2-ANTHRAQUINO' non-polymer 53 28 M
AR1 . '(2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-' non-polymer 63 35 M
ARA . 'ALPHA-L-ARABINOSE ' D-pyranose 20 10 M
ARC . '3,7,11,15-TETRAMETHYL-HEXADECAN-1-OL' non-polymer 63 21 M
ARI . '[O4]-ACETOXY-2,3-DIDEOXYFUCOSE ' non-polymer 26 12 M
ARM . 'DEOXY-METHYL-ARGININE ' non-polymer 28 12 M
ARQ . 'BENZOYLAMINO-BENZYL-METHYL-[2-HYDROX' non-polymer 75 37 M
AS1 . 'NAG(A)-NAG(B)-GLC(C)-GLC(D)-GLC(G) ' non-polymer 119 61 M
AS2 . 'NAG(A)-NAG(B)-GLC(C)=GLC(D)-GLC(E)-G' non-polymer 182 94 M
ASC . 'ASCORBIC ACID ' non-polymer 20 12 M
ASE . 'N-ACETYL SEROTONIN ' non-polymer 30 16 M
ASG . '2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE' D-pyranose 33 19 M
ASK . 'DEHYDROXYMETHYLASPARTIC ACID ' non-polymer 17 9 M
ASL . 'ASPARTIC ACID-4-CARBOXYETHYL ESTER ' L-peptide 23 14 M
ASM . 'ASPARTIC ACID-4-CARBOXYMETHYL ESTER ' L-peptide 20 13 M
ASO . '1,5-ANHYDROSORBITOL ' D-pyranose 23 11 M
ASQ . 'PHOSPHOASPARTATE ' L-peptide 18 13 M
ATC . '9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-' non-polymer 67 37 .
ATF . 'PHOSPHODIFLUOROMETHYLPHOSPHONIC ACID' non-polymer 45 33 M
ATG . 'PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE' non-polymer 44 31 M
ATH . '4-HYDROXY-ACONITATE ION ' non-polymer 16 13 M
ATM . '3"-AZIDO-3"-DEOXYTHYMIDINE-5"-MONOPH' non-polymer 35 23 M
ATR . '2"-MONOPHOSPHOADENOSINE-5"-DIPHOSPHA' non-polymer 42 31 M
ATT . '2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2' non-polymer 37 22 M
ATZ . '2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMI' non-polymer 28 14 M
AUC . 'GOLD (I) CYANIDE ION ' non-polymer 5 5 M
AUR . 'AUROVERTIN B ' non-polymer 65 33 .
AXP . '4-ACETAMIDO-2,4-DIDEXOY-D-GLYCERO-BE' non-polymer 39 21 M
AYA . 'N-ACETYLALANINE ' non-polymer 17 9 M
AZA . '8-AZAXANTHINE ' non-polymer 14 11 M
AZD . '3"-AZIDO-3"-DEOXYTHYMIDINE-5"-DIPHOS' non-polymer 39 27 M
AZE . 'ALL-TRANS AXEROPHTHENE ' non-polymer 50 20 M
AZL . '1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINO' non-polymer 63 30 M
AZT . '3"-AZIDO-3"-DEOXYTHYMIDINE-5"-TRIPHO' non-polymer 43 31 M
B3I . '2,3,5-TRIIODOBENZOIC ACID ' non-polymer 14 12 M
B3P . '2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-' non-polymer 45 19 M
B7G . 'HEPTYL-BETA-D-GLUCOPYRANOSIDE ' D-pyranose 45 19 M
BA1 . 'BALANOL ' non-polymer 65 40 M
BAA . '(TERT-BUTYLOXYCARBONYL)-ALANYL-ALANY' non-polymer 39 18 M
BAB . 'BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE' non-polymer 41 25 M
BAC . 'N-(4-IODO-BENZYL)-FORMAMIDE ' non-polymer 19 11 M
BAF . '(TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO' non-polymer 39 18 M
BAO . 'BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHA' non-polymer 40 26 M
BAP . '1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROB' non-polymer 39 23 M
BAR . '8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-' non-polymer 26 16 .
BAT . '4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2' non-polymer 63 32 M
BAY . 'N-(1-BENZYL-2,3-DIHYDROXY-4-{3-METHY' non-polymer 162 80 M
BAZ . 'BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE' non-polymer 42 26 M
BBA . '2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLO' non-polymer 56 28 M
BCA . '4-HYDROXYBENZOYL COENZYME A ' non-polymer 93 57 M
BCB . 'BACTERIOCHLOROPHYLL B ' non-polymer 138 66 M
BCC . '6-AMINO-6-BENZYL-5-OXO-OCTAHYDRO-IND' non-polymer 40 20 .
BCD . 'BETA-CYCLODEXTRIN ' non-polymer 147 77 M
BCN . 'BICINE ' non-polymer 23 11 M
BCS . 'BENZYLCYSTEINE ' L-peptide 26 14 M
BCY . 'CARBOXYAMINO[4.3.0]BICYCLO1,6-DIAZAN' non-polymer 29 14 M
BDA . '4-METHYLBENZYL-N-BIS[DAUNOMYCIN] ' non-polymer 148 84 M
BDG . 'O-2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GL' D-pyranose 26 12 M
BDK . '2-[5-AMINO-6-OXO-2-(2-THIENYL)-1,6-D' non-polymer 67 37 M
BDM . 'BRODIMOPRIM-4,6-DICARBOXYLATE ' non-polymer 55 31 M
BDN . 'BENZAMIDINE ' non-polymer 17 9 M
BDR . 'BETA-D-RIBOFURANOSYL ' non-polymer 20 10 M
BE2 . '2-AMINOBENZOIC ACID ' non-polymer 16 10 M
BEA . '5-METHYL-1,2,4-TRIAZOLO[3,4-B]BENZOT' non-polymer 21 13 .
BEF . 'BERYLLIUM TRIFLUORIDE ION ' non-polymer 4 4 M
BEO . 'BUTENOIC ACID ' non-polymer 11 6 M
BET . 'TRIMETHYL GLYCINE ' non-polymer 19 8 M
BF2 . 'BERYLLIUM DIFLUORIDE ' non-polymer 3 3 M
BFP . 'BETA FRUCTOSE 1,6-DIPHOSPHATE ' non-polymer 30 20 M
BFS . 'N-[1-(4-BROMOPHENYL)ETHYL]-5-FLUORO ' non-polymer 33 20 M
BGF . '2,5-BIS(4-GUANYLPHENYL)FURAN ' non-polymer 41 23 M
BGL . 'B-2-OCTYLGLUCOSIDE ' D-pyranose 48 20 M
BGP . 'BETA-GALACTOSE-6-PHOSPHATE ' D-pyranose 27 16 M
BH4 . 'TETRAHYDROBIOPTERI ' non-polymer 32 17 M
BHA . '2-HYDROXY-4-AMINOBENZOIC ACID ' non-polymer 17 11 M
BHC . 'BENZENE HEXACARBOXYLIC ACID ' non-polymer 24 24 M
BHD . 'BETA-HYDROXYASPARTIC ACID ' L-peptide 15 10 M
BHO . 'BENZHYDROXAMIC ACID ' non-polymer 17 10 M
BIC . '3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0' non-polymer 39 20 M
BIN . '2,3-DICARBOXY-4-(2-CHLORO-PHENYL)-1-' non-polymer 47 28 M
BIO . 'BIOPTERIN ' non-polymer 28 17 M
BIP . '2-BENZYL-3-IODOPROPANOIC ACID ' non-polymer 23 13 M
BIS . '1,1,5,5-TETRAFLUOROPHOSPHOPENTYLPHOS' non-polymer 57 39 M
BIZ . 'BIZELESIN ' non-polymer 94 56 M
BLA . 'BILIVERDINE IX ALPHA ' non-polymer 75 43 M
BLG . '4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMIN' D-pyranose 63 35 M
BLV . 'BILIVERDIN IX GAMMA CHROMOPHORE ' non-polymer 75 43 M
BM2 . '-2-[(2-NAPHTHALENYLSUL ' non-polymer 67 35 M
BM9 . '[S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[' non-polymer 71 37 M
BMA . 'BETA-D-MANNOSE ' D-pyranose 24 12 M
BMD . 'BUTYRAMIDE ' non-polymer 15 6 M
BNA . 'BIS-(NAPHTHYL-1-METHYL) ACETIC ACID ' non-polymer 45 26 .
BNG . 'B-NONYLGLUCOSIDE ' D-pyranose 51 21 M
BNN . 'ACETYL-P-AMIDINOPHENYLALANINE ' non-polymer 32 18 M
BNO . 'NORLEUCINE BORONIC ACID ' non-polymer 23 9 M
BNS . '4-SULFONYLBENZENE GROUP ' non-polymer 14 9 M
BO3 . 'BORIC ACID ' non-polymer 7 4 M
BO4 . 'BORATE ION ' non-polymer 9 5 M
BOG . 'B-OCTYLGLUCOSIDE ' D-pyranose 48 20 M
BOT . 'BENZOTHIAZOLE ' non-polymer 14 9 M
BOZ . 'BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANO' non-polymer 45 27 M
BP . '(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TET' non-polymer 39 23 M
BPB . 'BACTERIOPHEOPHYTIN B ' non-polymer 141 65 M
BPG . '9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE ' non-polymer 39 22 M
BPM . '4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOS' non-polymer 33 23 M
BPN . 'PARANITROBENZYL ALCOHOL ' non-polymer 18 11 M
BPP . '(4-BENZYL-PIPERIDIN-1-YL)-(5-AMIDINO' non-polymer 51 27 M
BPT . 'BIS(TRANS-PLATINUM ETHYLENEDIAMINE D' non-polymer 38 14 M
BRB . 'PARA-BROMOBENZYL ALCOHOL ' non-polymer 16 9 M
BRC . '12-BROMODODECANOIC ACID ' non-polymer 37 15 M
BRI . '(O4)-METHYL-2-DEOXYFUCOSE ' non-polymer 25 11 M
BRL . '5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ET' non-polymer 44 25 M
BRM . '2-BROMOACETYL GROUP ' non-polymer 7 5 M
BRN . 'BERENIL ' non-polymer 36 21 M
BRU . '5-BROMO-2"-DEOXYURIDINE-5"-MONOPHOSP' DNA 31 21 M
BSP . '[6-HYDROXYBENZE ' non-polymer 44 36 M
BTA . '4-DEMETHYL-LEUCINE ' L-peptide 18 8 M
BTB . '2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HY' non-polymer 33 14 M
BTC . 'CYSTEINE ' L-peptide 13 7 M
BTD . '5-BROMOTHIENYLDEOXYURIDINE ' non-polymer 35 22 M
BTP . '2-THIOMETHYL-3-PHENYLPROPANOIC ACID ' non-polymer 24 13 M
BTR . '6-BROMO-TRYPTOPHAN ' L-peptide 26 16 M
BU1 . '1,4-BUTANEDIOL ' non-polymer 16 6 M
BUA . 'BUTANOIC ACID ' non-polymer 13 6 M
BUB . '1-BUTANE BORONIC ACID ' non-polymer 18 7 M
BUC . 'S,S-BUTYLTHIOCYSTEINE ' L-peptide 26 12 M
BUL . 'BULGECIN A ' non-polymer 62 35 M
BUQ . '4-HYDROXY-2-BUTANONE ' non-polymer 14 6 M
BUT . 'BUTYL GROUP ' non-polymer 13 4 M
BVD . '5-BROMOVINYLDEOXYURIDINE ' non-polymer 32 19 M
BX3 . '(+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDI' non-polymer 63 34 M
BZ1 . '(+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METH' non-polymer 44 23 M
BZA . '1R,2S,3R,4S-TETRAHYDRO-BENZO[A]ANTHR' non-polymer 37 21 M
BZB . 'BENZO[B]THIOPHENE-2-BORONIC ACID ' non-polymer 19 12 M
BZF . 'BENZOFURAN ' non-polymer 15 9 M
BZI . 'BENZIMIDAZOLE ' non-polymer 15 9 M
BZO . 'CARBOBENZOXY GROUP ' non-polymer 17 10 M
BZP . 'N1-CARBOXYPIPERAZINE ' non-polymer 18 9 M
BZS . 'L-BENZYLSUCCINIC ACID ' non-polymer 25 15 M
C20 . 'ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHO' non-polymer 92 41 M
C2F . '5-METHYLENE-5,6,7,8-TETRAHYDROFOLIC ' non-polymer 56 33 M
C2P . 'CYTIDINE-2'-MONOPHOSPHATE ' non-polymer 33 21 M
C3P . 'CYTIDINE-3'-MONOPHOSPHATE ' non-polymer 33 21 M
C3X . '2,3-EPOXYPROPYL-BETA-D-XYLOSIDE ' D-pyranose 28 14 .
C4X . '3,4-EPOXYBUTYL-BETA-D-XYLOSIDE ' D-pyranose 31 15 .
C5C . 'S-CYCLOPENTYL THIOCYSTEINE ' L-peptide 27 13 M
C5P . 'CYTIDINE-5"-MONOPHOSPHATE ' RNA 33 21 M
C5X . '4,5-EPOXYPENTYL-BETA-D-XYLOSIDE ' D-pyranose 34 16 .
C60 . '[[[3-(2-METHYL-PROPANE-2-SULFONYL)-1' non-polymer 112 51 M
C6C . 'S-CYCLOHEXYL THIOCYSTEINE ' L-peptide 30 14 M
C78 . '[1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCA' non-polymer 86 46 M
CAA . 'ACETOACETYL-COENZYME A ' non-polymer 90 54 M
CAB . '4-CARBOXY-4-AMINOBUTANAL ' non-polymer 17 9 M
CAG . 'PHOSPHONO-1-[2-NITROPHENYL]ETHYL-PHO' non-polymer 63 43 M
CAH . '5-EXO-HYDROXYCAMPHOR ' non-polymer 28 12 M
CAL . '5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISO' non-polymer 50 20 M
CAN . 'CANALINE ' L-peptide 18 9 M
CAO . 'OXIDIZED COENZYME A ' non-polymer 81 49 M
CAR . 'ARABINOSE-5"-PHOSPHAT ' RNA 33 21 M
CAS . 'S-(DIMETHYLARSENIC)CYSTEINE ' L-peptide 21 10 M
CAT . 'DODECANE-TRIMETHYLAMINE ' non-polymer 50 16 M
CAV . '5-AMINO-6-CYCLOHEXYL-3,4-DIHYDROXY-2' non-polymer 48 20 M
CAY . 'CARBOXYMETHYLENECYSTEINE ' L-peptide 18 11 M
CBA . '(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYME' non-polymer 39 26 M
CBD . 'CIBACRON BLUE ' non-polymer 68 51 M
CBG . 'DIMETHYLENE CARBONYL GROUP ' non-polymer 8 4 M
CBI . 'CELLOBIOSE ' D-pyranose 45 23 M
CBL . 'CHLORAMBUCIL ' non-polymer 37 19 M
CBM . 'CARBOXYMETHYL GROUP ' non-polymer 7 4 M
CBO . 'CARBENOXOLONE ' non-polymer 89 41 .
CBS . 'DI(N-ACETYL-D-GLUCOSAMINE) ' non-polymer 57 29 M
CCH . '[7-ETHENYL-12-FORMYL-3,8,13,17-TERTR' non-polymer 71 43 M
CCI . 'CALICHEAMICIN GAMMA-1-I ' non-polymer 120 59 M
CCM . '1-METHYL-1-CARBOXY-CYCLOPENTANE ' non-polymer 20 9 M
CCN . 'ACETONITRILE ' non-polymer 6 3 M
CCP . 'BUTYLPHOSPHONATE ' non-polymer 17 8 M
CCS . 'CARBOXYMETHYLATED CYSTEINE ' L-peptide 18 11 M
CCY . '2-(1-AMINO-2-MERCAPTO-ETHYL)-5-(4-HY' non-polymer 40 22 M
CD1 . 'CADMIUM ION, 1 WATER COORDINATED ' non-polymer 4 2 M
CDE . '1,2-DIMETHYL-PROPYLAMINE ' non-polymer 19 6 M
CDL . 'CARDIOLIPIN ' non-polymer 256 100 M
CDP . 'CYTIDINE-5"-DIPHOSPHATE ' non-polymer 37 25 M
CDR . '2,3-DIDEOXYFUCOSE ' non-polymer 21 9 M
CE9 . 'DODECYL NONA ETHYLENE GLYCOL ETHER ' non-polymer 102 40 M
CEA . 'S-HYDROXY-CYSTEINE ' L-peptide 14 8 M
CEB . '2-CHLORO-4-ETHYLAMINO-6-(S(-)-2"-CYA' non-polymer 32 17 M
CEC . 'CHLOROETHYLCARBAMOYL GROUP ' non-polymer 11 6 M
CEF . 'CEFOTAXIME GROUP ' non-polymer 46 30 M
CEM . 'N-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-' non-polymer 24 14 M
CEP . 'CEPHALOTHIN GROUP ' non-polymer 41 26 M
CER . '(2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,' non-polymer 35 16 M
CET . '2-CHLORO-4-ETHYLAMINO-6-(R(+)-2"-CYA' non-polymer 32 17 M
CFO . 'CHLORO DIIRON-OXO MOIETY ' non-polymer 4 4 M
CGP . '2"-DEOXYCYTIDINE-2"-DEOXYGUANOSINE-3' non-polymer 62 38 M
CGS . 'N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SU' non-polymer 50 27 M
CH . 'CYTIDINE-5"-MONOPHOSPHAT ' RNA 34 21 M
CHA . '1-HYDROXY-2-AMINO-3-CYCLOHEXYLPROPAN' non-polymer 30 11 M
CHB . '3-CHLORO-4-HYDROXYBENZOIC ACID ' non-polymer 15 11 M
CHF . 'CYCLOHEXYLFLUOROSTATONE ' non-polymer 36 18 M
CHG . 'CYCLOHEXYL-GLYCINE ' non-polymer 25 11 M
CHI . '[1-(4-FLUOROBENZYL)-2-(4-HYDROXYPIPE' non-polymer 54 31 M
CHO . 'GLYCOCHENODEOXYCHOLIC ACID ' non-polymer 74 32 M
CHP . '3-CHLORO-4-HYDROXYPHENYLGLYCINE ' L-peptide 20 13 M
CHR . 'NEOCARZINOSTATIN-CHROMOPHORE ' non-polymer 81 48 M
CHS . '4-AMINO-5-CYCLOHEXYL-3-HYDROXY-PENTA' non-polymer 35 15 M
CHX . 'CYCLOHEXANE ' non-polymer 18 6 M
CIC . 'CITRYL-THIOETHER-COENZYME *A ' non-polymer 97 59 M
CIN . '4-CARBOXYCINNAMIC ACID ' non-polymer 20 14 M
CIP . 'INOSITOL-2-METHYLENE-1,2-CYCLIC-MONO' non-polymer 27 15 M
CIR . 'CITRULLINE ' non-polymer 24 12 M
CKI . 'N-(2-AMINOETHYL)-5-CHLOROISOQUINOLIN' non-polymer 30 18 M
CLA . 'CHLOROPHYLL A ' non-polymer 137 65 M
CLB . 'D-PARA-CHLOROPHENYL-1-ACETAMIDOBORON' L-peptide 41 23 M
CLD . 'D-PARA-CHLOROPHENYL-1-ACTEAMIDOBORON' L-peptide 41 23 M
CLL . 'CHOLESTERYL LINOLEATE ' non-polymer 123 47 M
CLM . 'CHLORAMPHENICOL ' non-polymer 32 20 M
CLN . 'SULFUR SUBSTITUTED PROTOPORPHYRIN IX' non-polymer 74 44 .
CLP . 'FE-S CLUSTER ' non-polymer 16 16 M
CLQ . 'N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DI' non-polymer 48 22 M
CLT . '4-PHENYL-BUTANOIC ACID ' non-polymer 23 12 M
CLX . 'TRI-CHLORO-ACETALDEHYDE ' non-polymer 7 6 M
CM . 'CARBOXYMETHYL GROUP BOUND TO CYS B 1' non-polymer 7 4 M
CMC . 'CARBOXYMETHYL COENZYME *A ' non-polymer 85 52 M
CMD . '3"-DESAMINO-3"-(3-CYANO-4-MORPHOLINY' non-polymer 80 46 M
CME . 'S,S-(2-HYDROXYETHYL)THIOCYSTEINE ' L-peptide 21 11 M
CMS . 'CARBAMOYL SARCOSINE ' non-polymer 16 9 M
CMT . 'O-METHYLCYSTEINE ' non-polymer 17 8 M
CMX . 'CARBOXYMETHYLDETHIA COENZYME *A ' non-polymer 84 51 M
CN . 'CYANIDE GROUP ' non-polymer 2 2 M
CNA . 'CARBA-NICOTINAMIDE-ADENINE-DINUCLEOT' non-polymer 72 44 M
CND . '5-BETA-D-RIBOFURANOSYLNICOTINAMIDE A' non-polymer 70 44 M
CNM . 'ACETAMIDE ' non-polymer 9 4 M
CNP . '2-PROPENYL-N-ACETYL-NEURAMIC ACID ' non-polymer 45 23 M
CO8 . 'OCTANOYL-COENZYME A ' non-polymer 103 57 M
COB . 'CO-METHYLCOBALAMIN ' non-polymer 182 92 M
COD . 'DEPHOSPHO COENZYME A ' non-polymer 77 44 M
COE . 'FURO[2,3D]PYRIMIDINE ANTIFOLATE ' non-polymer 52 32 M
COF . 'TRIFLUOROACETONYL COENZYME A ' non-polymer 88 55 M
COH . 'PROTOPORPHYRIN IX CONTAINING CO ' non-polymer 73 43 .
COI . '2-OXO-4-METHYLPENTANOIC ACID ' non-polymer 18 9 M
COM . '1-THIOETHANESULFONIC ACID ' non-polymer 12 7 M
COP . 'N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTER' non-polymer 67 42 M
COR . '2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPE' non-polymer 42 20 M
COS . 'COENZYME A PERSULFIDE ' non-polymer 81 49 M
COT . 'COA-S-ACETYL TRYPTAMINE ' non-polymer 107 63 M
CPA . '2"-DEOXYCYTIDINE-2"-DEOXYADENOSINE-3' non-polymer 61 37 M
CPC . '2-METHYL-1-METHYLAMINO-CYCLOPROPANE ' L-peptide 19 9 M
CPD . '[1-(3-DIMETHYLAMINO-PROPYL)-3-ETHYL-' non-polymer 84 48 M
CPG . 'GUANOSINE-5"-PHOSPHATE ' non-polymer 36 24 M
CPH . '1,8-DIHYDROXY-7-METHYL-3-(1,3,4-TRIH' non-polymer 52 28 M
CPI . '6-CARBOXYPIPERIDINE ' non-polymer 19 9 M
CPM . 'S-(2-CARBOXY-3-PHENYLPROPYL)THIODIIM' non-polymer 31 16 M
CPN . '2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN' non-polymer 34 19 M
CPP . '2-CYCLOPROPYLMETHYLENEPROPANAL ' non-polymer 20 8 M
CPR . '5"-MONOPHOSPHAT ' RNA 34 23 M
CPS . '3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMINO' non-polymer 100 42 M
CPT . 'CIS-PLATINUM-(NH3)2 ' non-polymer 9 3 M
CPU . 'N-CYCLOHEXYL-N"-(PROPYL)PHENYL UREA ' non-polymer 43 19 M
CPV . '5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISO' non-polymer 47 19 M
CRB . '[1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(' non-polymer 29 17 M
CRH . '1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHO' non-polymer 52 28 M
CRO . '[2-(1-AMINO-2-HYDROXY-PROPYL)-4-(4-H' non-polymer 39 22 M
CRP . '((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-' non-polymer 38 20 M
CRS . 'M-CRESOL ' non-polymer 16 8 M
CRT . 'SPIRILLOXANTHIN ' non-polymer 104 44 M
CRY . 'PROPANE-1,2,3-TRIOL ' non-polymer 14 6 M
CSB . 'CYS BOUND TO LEAD ION ' L-peptide 13 8 M
CSD . '3-SULFINOALANINE ' L-peptide 15 9 M
CSE . 'SELENOCYSTEINE ' L-peptide 13 7 M
CSP . 'S-PHOSPHOCYSTEINE ' L-peptide 16 11 M
CSS . 'S-MERCAPTOCYSTEINE ' L-peptide 14 8 M
CST . '[[PHENYLALANINE-CARBONYL-AMINO-2-(2-' non-polymer 84 45 M
CSW . 'CYSTEINE-S-DIOXIDE ' L-peptide 15 9 M
CSX . 'S-OXY CYSTEINE ' L-peptide 14 8 M
CSY . '[4-(4-HYDROXY-BENZYL)-2-(2-HYDROXY-1' non-polymer 40 22 M
CTA . 'CYCLOTHEONAMIDE A ' non-polymer 98 53 M
CTC . '7-CHLOROTETRACYCLINE ' non-polymer 56 33 M
CTD . '3-DEAZACYTIDINE ' non-polymer 31 17 M
CTH . '4-CHLOROTHREONINE ' L-peptide 16 9 M
CTO . 'TRIACETYLCHITOTRIOSE ' non-polymer 84 43 M
CTR . 'CELLOTRIOSE ' non-polymer 66 34 M
CUA . 'DINUCLEAR COPPER ION ' non-polymer 2 2 M
CUC . 'CYCLOHEXYLGLYCYL ' non-polymer 25 10 M
CUL . 'COPPER (II) CHLORIDE ' non-polymer 3 3 M
CXF . 'CYCLOHEXYLFORMAMIDE ' non-polymer 22 9 M
CXL . 'CYCLOHEXANOL ' non-polymer 19 7 M
CXP . 'CYCLOHEXANE PROPIONIC ACID ' non-polymer 26 11 M
CXS . '3-CYCLOHEXYL-1-PROPYLSULFONIC ACID ' non-polymer 32 14 M
CYB . 'PHYCOCYANOBILIN ' non-polymer 79 43 M
CYC . 'PHYCOCYANOBILIN ' non-polymer 79 43 M
CYF . '5-[2-(2-AMINO-2-CARBAMOYL-ETHYLSULFA' non-polymer 58 36 M
CYG . '2-AMINO-4-(AMINO-3-OXO-PROPYLSULFANY' L-peptide 28 16 M
CYH . 'CYCLOHEXANONE ' non-polymer 17 7 M
CYL . '3-AMINO-5-HYDROXYMETHYL-CYCLOHEXANE-' non-polymer 26 11 M
CYM . 'S-METHYLCYSTEINE ' L-peptide 16 8 M
CYP . '9R,10R-9-GLUTATHIONYL-10-HYDROXY-9,1' non-polymer 60 35 M
CYY . '2-DEOXYSTREPTAMINE ' non-polymer 25 11 M
D12 . 'DODECANE ' non-polymer 38 12 M
D13 . '4-[5-(3-IODO-PHENYL)-2-(4-METHANESUL' non-polymer 43 27 M
D16 . 'TOMUDEX (ZD1694) ' non-polymer 52 32 M
D18 . '2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHY' non-polymer 61 29 M
D19 . '2,5-BIS{[4-(N-CYCLOPROPYLDIAMINOMETH' non-polymer 57 29 M
D1P . '2"-DEOXY-RIBOFURANOSE-5"-PHOSPHATE ' DNA 22 13 M
D24 . '2,5-BIS-[4-[CYCLOPENTA-1,3-DIEN-5-YL' non-polymer 61 33 M
D3 . '1-(2-DEOXY-BETA-D-RIBOFURANOSYL)-4-(' DNA 52 32 M
D6G . '2-DEOXY-GLUCOSE-6-PHOSPHATE ' D-pyranose 26 15 M
DA3 . '(2S,5",S)-2-AMINO-3-(3-CARBOXY-2-ISO' non-polymer 22 14 M
DA6 . '6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHY' non-polymer 45 24 M
DAB . '2,4-DIAMINOBUTYRIC ACID ' L-peptide 17 8 M
DAC . '2-DECENOYL N-ACETYL CYSTEAMINE ' non-polymer 43 18 M
DAD . '2",3"-DIDEOXYADENOSINE-5"-TRIPHOSPHA' non-polymer 41 29 M
DAE . 'O,P-DINITROPHENYL AMINOETHYLDIPHOSPH' non-polymer 36 28 M
DAF . '1,4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-' D-pyranose 44 21 M
DAG . '4,6-DIDEOXY-4-AMINO-BETA-D-GLUCOPYRA' D-pyranose 24 11 M
DAH . '3,4-DIHYDROXYPHENYLALANINE ' non-polymer 24 14 M
DAO . 'LAURIC ACID ' non-polymer 37 14 M
DAP . '6-AMIDINE-2-(4-AMIDINO-PHENYL)INDOLE' non-polymer 36 21 M
DAQ . 'O,P-DINITROPHENYL AMINOPROPYLDIPHOSP' non-polymer 39 29 M
DAR . 'D-ARGININE ' D-peptide 26 12 M
DAS . 'D-ASPARTIC ACID ' D-peptide 14 9 M
DAV . 'DELTA-AMINO VALERIC ACID ' non-polymer 19 8 M
DBA . '(2,6-DIMETHYL-PHENOXY)-ACETIC ACID ' non-polymer 24 13 M
DBG . 'ACID-GUANYLATE ' non-polymer 71 47 M
DBV . '15,16-DIHYDROBILIVERDIN ' non-polymer 77 43 M
DBY . '3,5 DIBROMOTYROSINE ' L-peptide 23 15 M
DCA . 'DESULFO-COENZYME A ' non-polymer 79 47 M
DCB . '2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-B' non-polymer 58 35 M
DCF . '2"-DEOXYCOFORMYCIN ' non-polymer 35 19 .
DCG . '2"-DEOXY-GUANOSINE-5"-MONOPHOSPHATE ' DNA 35 23 M
DCH . '3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-' non-polymer 63 32 M
DCI . '2-METHYL-BUTYLAMINE ' non-polymer 19 6 M
DCM . '2"-DEOXYCYTIDINE-5"-MONOPHOSPHATE ' DNA 32 20 M
DCP . '2"-DEOXYCYTIDINE-5"-TRIPHOSPHATE ' non-polymer 40 28 M
DCS . 'D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXY' non-polymer 36 22 M
DCY . 'D-CYSTEINE ' D-peptide 13 7 M
DDA . '2,6-DIDEOXY-BETA-D-GLUCOSE ' D-pyranose 22 10 M
DDB . '3-METHYL-2,6-DIDEOXY-BETA-D-ALLOPYRA' D-pyranose 25 11 M
DDG . '2",3"-DIDEOXY-GUANOSINE-5"-MONOPHOSP' non-polymer 34 22 M
DDH . '[7,12-DEACETYL-3,8,13,17-TETRAMETHYL' non-polymer 75 45 M
DDL . '2,6-DIDEOXY-BETA-D-GALACTOSE ' D-pyranose 22 10 M
DDU . '2"-5'DIDEOXYURIDINE ' non-polymer 27 15 M
DEB . '6-DEOXYERYTHRONOLIDE B ' non-polymer 65 27 M
DEC . 'SEBACIC ACID ' non-polymer 30 14 M
DEN . 'INDENE ' non-polymer 17 9 M
DEP . 'DIETHYLPHOSPHONO GROUP ' non-polymer 19 9 .
DES . 'DIETHYLSTILBESTROL ' non-polymer 40 20 M
DET . 'UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE ' non-polymer 44 15 M
DFI . '2,2-DIFLUOROSTATINE ' non-polymer 28 14 M
DFP . 'DIISOPROPYLPHOSPHONO GROUP ' non-polymer 24 10 M
DFR . '3-DEOXY-3-METHYL-D-FRUCTOSE ' non-polymer 26 12 M
DFX . '1,2-DEOXY-2-FLUORO-XYLOSE ' D-pyranose 18 9 M
DG2 . '2,3-DIPHOSPHOGLYCERIC ACID ' non-polymer 18 15 M
DG3 . '2"-3"DIDEOXYGUANOSINE-5"-TRIPHOSPHAT' non-polymer 42 30 M
DGD . 'DIGALACTOSYL DIACYL GLYCEROL (DGDG) ' non-polymer 162 66 M
DGG . '1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEX' non-polymer 124 50 M
DGL . 'D-GLUTAMIC ACID ' D-peptide 17 10 M
DGN . 'D-GLUTAMINE ' D-peptide 19 10 M
DGP . '2"-DEOXYGUANOSINE-5"-MONOPHOSPHATE ' DNA 35 23 M
DGT . '2"-DEOXYGUANOSINE-5"-TRIPHOSPHATE ' non-polymer 43 31 M
DGX . 'DIGOXIN ' non-polymer 119 55 M
DHB . '3,4-DIHYDROXYBENZOIC ACID ' non-polymer 16 11 M
DHD . '2,4-DIOXO-PENTANEDIOIC ACID ' non-polymer 13 11 M
DHE . 'HEME D ' non-polymer 77 49 .
DHF . 'DIHYDROFOLIC ACID ' non-polymer 51 32 M
DHG . 'PHOSPHONIC ACID 2-DODECANOYLAMINO-HE' non-polymer 69 28 M
DHI . 'D-HISTIDINE ' D-peptide 20 11 M
DHN . '5-HYDROXY NORVALINE ' L-peptide 19 9 M
DHP . '3-DECYL-2,5-DIOXO-4-HYDROXY-3-PYRROL' non-polymer 41 18 M
DHQ . '3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE ' non-polymer 23 12 M
DHT . 'DIHYDROTESTOSTERONE ' non-polymer 51 21 M
DHU . '5,6-DIHYDROURIDINE-5"-PHOSPHATE ' RNA 34 21 M
DHY . '2-(3,4-DIHYDROXYPHENYL)ACETIC ACID ' non-polymer 19 12 M
DHZ . '3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE NUCLE' non-polymer 30 16 M
DI2 . 'AC-(D)PHE-PRO-BOROLYS-OH ' non-polymer 64 31 M
DI3 . 'AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-G' non-polymer 67 33 M
DI4 . 'AC-(D)PHE-PRO-BOROHOMOLYS-OH ' non-polymer 67 32 M
DI5 . 'AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH ' non-polymer 61 30 M
DIC . 'ISOCOUMARIN ' non-polymer 20 13 M
DIG . '2,5-DIDEOXY-2,5-IMINO-D-GLUCITOL ' non-polymer 24 11 M
DIL . 'D-ISOLEUCINE ' D-peptide 21 9 M
DIM . 'DIIMIDAZOLE LEXITROPSIN ' non-polymer 46 26 M
DIO . '1,4-DIETHYLENE DIOXIDE ' non-polymer 14 6 M
DIQ . '2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CA' non-polymer 32 14 .
DIT . 'DITERCALINIUM ' non-polymer 104 54 M
DIV . 'D-ISOVALINE ' D-peptide 18 8 M
DIX . 'METHYL(CYCLOPENTYL-PROPYL)AMINE ' non-polymer 29 10 M
DIY . '5-BUTYLPIPERIDINE ' non-polymer 29 10 M
DLF . '2-DEOXY-ALPHA-L-FUCOPYRANOSIDE ' D-pyranose 22 10 M
DLY . 'D-LYSINE ' D-peptide 23 10 M
DM2 . 'DOXORUBICIN ' non-polymer 68 39 M
DM3 . '6-DEOXYDAUNOMYCIN ' non-polymer 66 37 .
DM4 . '1-O-DEMETHYL-6-DEOXYDOXORUBICIN ' non-polymer 64 37 M
DM5 . 'IDARUBICIN ' non-polymer 63 36 M
DM6 . '4"-EPIDOXORUBICIN ' non-polymer 69 39 M
DM7 . '4"-DEOXY-4"-IODODOXORUBICIN ' non-polymer 68 39 M
DM8 . '2"-BROMO-4"-EPIDAUNORUBICIN ' non-polymer 67 39 M
DM9 . 'N-HYDROXYMETHYL-N-(2-METHOXYETHYL)-D' non-polymer 83 44 M
DMA . 'DIMETHYLALLYL DIPHOSPHATE ' non-polymer 23 14 M
DMB . '2-((3",5"-DIMETHYL-4"-HYDROXYPHENYL)' non-polymer 33 20 M
DMC . '3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-' non-polymer 36 18 M
DMD . '5,6-DIMETHYLBENZIMIDAZOLE ' non-polymer 21 11 M
DME . 'DECAMETHONIUM ION ' non-polymer 56 18 M
DMI . '2,3-DIMETHYLIMIDAZOLIUM ION ' non-polymer 16 7 M
DMM . '3"-DESAMINO-3"-(2-METHOXY-4-MORPHOLI' non-polymer 83 46 .
DMN . 'DIMETHYLAMINE ' non-polymer 10 3 M
DMO . 'ALPHA-DIFLUOROMETHYLORNITHINE ' non-polymer 23 12 M
DMQ . '[4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA' non-polymer 78 40 M
DMT . '3-HYDROXY-4,4-DIMETHYL-2-(METHYLAMIN' L-peptide 35 15 M
DNC . '3,5-DINITROCATECHOL ' non-polymer 18 14 M
DNJ . '1-DEOXY-NOJIRIMYCIN ' non-polymer 24 11 M
DNN . '7,8-DIAMINO-NONANOIC ACID ' non-polymer 32 13 M
DNP . '3-AMINO-ALANINE ' L-peptide 15 7 M
DO2 . '2-AMINO-6-OXO-HEXANOIC ACID ' L-peptide 20 10 M
DOB . '2,4-DIHYDROXYBENZOIC ACID ' non-polymer 16 11 M
DOC . '2",3"-DIDEOXYCYTIDINE-5"-MONOPHOSPHA' non-polymer 31 19 M
DOH . 'BETA-HYDROXY ASPARTIC ACID ' L-peptide 15 10 M
DOM . '2"-DEOXYMALTOSE ' D-pyranose 44 22 M
DOX . 'DIOXANE ' non-polymer 14 6 M
DP5 . '1,4-DIMERCAPTO-ALPHA-D-GLUCOPYRANOSY' non-polymer 66 34 M
DP7 . 'AC-(D)PHE-PRO-BOROARG-OH ' non-polymer 66 33 M
DPA . 'ANTHRANILATE ' non-polymer 34 19 M
DPC . '5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-P' non-polymer 54 28 M
DPE . 'N-UNDECANYLPHOSPHONATE METHYL ESTER ' non-polymer 41 15 M
DPG . 'PHOSPHORIC ACID 2,3-BIS-(3,7,11,15-T' non-polymer 152 59 M
DPH . 'DEAMINO-METHYL-PHENYLALANINE ' non-polymer 23 12 M
DPM . 'DIPYRROMETHANE COFACTOR ' non-polymer 50 30 M
DPP . 'DIAMMINOPROPANOIC ACID ' L-peptide 14 7 M
DPS . '3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIP' non-polymer 64 36 M
DPX . 'MONO-{4-[(4-AMINO-2-METHYL-PYRIMIDIN' non-polymer 43 26 M
DQN . 'DUROQUINONE ' non-polymer 24 12 M
DRI . '4-O-METHYL-2,6-DIDEOXY-BETA-D-GLUCOS' D-pyranose 25 11 M
DSA . '4-HYDROXY-8-METHYL-6-(4,5,6-TRIMETHO' non-polymer 60 35 M
DSC . 'DODECANESULFONATE ION ' non-polymer 41 16 M
DSD . '7-(CARBOXYAMINO)-8-AMINO-NONANOIC AC' non-polymer 34 16 M
DSE . 'N-METHYL-D-SERINE ' L-peptide 16 8 M
DSI . '4-HYDROXY-6-(1H-INDOLE-2-CARBONYL)-8' non-polymer 48 29 M
DSN . 'D-SERINE ' D-peptide 13 7 M
DSP . 'D-ASPARTIC ACID ' D-peptide 14 9 M
DSR . '2,6-DIDEOXY-4-THIO-BETA-D-ALLOSEPYRA' D-pyranose 22 10 M
DSS . 'METHYL METHYLSULFINYLMETHYL SULFIDE ' non-polymer 14 6 M
DSX . 'BATIMASTAT (BB-99) ' non-polymer 63 32 M
DSY . '5-(DIMETHYLAMINO)-2-NAPHTHALENESULFO' non-polymer 29 17 M
DTO . '1-HYDROXYSULFANYL-4-MERCAPTO-BUTANE-' non-polymer 19 9 M
DTP . '5"-TRIPHOSPHAT ' non-polymer 42 30 M
DTY . 'D-TYROSINE ' D-peptide 23 13 M
DUD . 'DEOXYURIDINE-5"-DIPHOSPHATE ' non-polymer 35 24 M
DUO . '4-HYDROXY-2,8-DIMETHYL-1-OXO-6-(4,5,' non-polymer 64 37 M
DUR . '2"-DEOXYURIDINE ' non-polymer 28 16 M
DX9 . '(+)-2-[4-[((S)-1-ACETIMIDOYL-3-PYRRO' non-polymer 59 33 M
DXA . '1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHO' non-polymer 61 31 M
DXB . '1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHO' non-polymer 52 28 M
DXX . 'METHYLMALONIC ACID ' non-polymer 12 8 M
DZF . '5-DEAZAFOLIC ACID ' non-polymer 50 32 M
E . 'N-((-)-(7S,8R,9S,10R)[7,8,9-TRIHYDRO' DNA 71 45 .
E20 . '1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON' non-polymer 57 28 M
E3G . 'ESTRONE BETA-D-GLUCURONIDE ' non-polymer 61 32 .
E4N . 'TETRAETHYLAMMONIUM ION ' non-polymer 29 9 M
E4P . 'ERYTHOSE-4-PHOSPHATE ' non-polymer 19 12 M
E64 . 'N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL' non-polymer 54 25 M
E6C . 'N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LE' non-polymer 49 22 M
EAA . 'ETHACRYNIC ACID ' non-polymer 30 19 M
EBP . 'DIETHYL 4-METHYLBENZYLPHOSPHONATE ' non-polymer 35 16 M
EDC . 'N3,N4-ETHENO-2"-DEOXYCYTIDINE-5"-MON' DNA 35 22 M
EDR . 'EDROPHONIUM ION ' non-polymer 28 12 M
EEB . 'URIDINE-DIPHOSPHATE-3(N-ACETYLGLUCOS' D-pyranose 75 45 M
EEE . 'ETHYL ACETATE ' non-polymer 14 6 M
EFC . 'S,S-(2-FLUOROETHYL)THIOCYSTEINE ' L-peptide 20 11 M
EG1 . 'AMINOMETHYLENECARBONYLAMINODI(ETHYLO' non-polymer 50 26 M
EG2 . 'AMINODI(ETHYLOXY)ETHYLAMINOCARBONYLB' non-polymer 43 22 M
EG3 . 'BENZENESULFONAMIDEAMINOCARBONYLBENZE' non-polymer 63 33 M
EHP . '3-HYDROXYPHENYLALANINE ' L-peptide 23 13 M
EJT . '1,3-DI(N-PROPYLOXY-A-MANNOPYRANOSYL)' D-pyranose 87 46 M
ELA . '9-OCTADECENOIC ACID ' non-polymer 53 20 M
EMC . 'ETHYL MERCURY ION ' non-polymer 8 3 M
EMP . '2,4-DIDEOXY-4-(ETHYLAMINO)-3-O-METHY' D-pyranose 29 12 M
EMR . 'N-AMINOETHYLMORPHOLINE ' non-polymer 23 9 M
ENC . 'ETHYL ISOCYANIDE ' non-polymer 10 4 M
ENO . '3-(4-HYDROXY-PHENYL)PYRUVIC ACID ' non-polymer 20 13 M
EOA . 'N-PHENETHYL-FORMAMIDE ' non-polymer 22 11 M
EOT . '[(1-[(BIS-CARBOXYMETHYL-AMINO)-METHY' non-polymer 58 34 M
EOX . 'ETHYLOXY GROUP ' non-polymer 8 3 M
EPI . '4-ETHYLPIPERIDINE ' non-polymer 23 8 M
EPN . '3-(4-NITRO-PHENOXY)-PROPAN-1-OL ' non-polymer 25 14 M
EPO . '1-OXO-(2-HYDROXYBUTYL)-4-OXO GROUP ' non-polymer 11 7 M
EPT . 'HEPTANYL-P-PHENOL ' non-polymer 34 14 M
EPU . 'URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOS' D-pyranose 70 44 M
EQU . 'EQUILENIN ' non-polymer 38 20 M
ERG . 'ERGOSTEROL ' non-polymer 73 29 M
ERI . '(4O)-ACETOXY-2-DEOXY-3-METHYLFUCOSE ' non-polymer 30 14 M
ESO . 'O3-PHOSPHONOESTRONE ' non-polymer 45 24 M
ETD . 'ETHENYLENE GROUP ' non-polymer 4 2 M
ETF . 'TRIFLUOROETHANOL ' non-polymer 9 6 M
ETN . 'METHYLETHYLAMINE ' non-polymer 13 4 M
ETO . 'ETHOXYCARBONYL GROUP ' non-polymer 10 5 M
ETR . 'N-ETHYL RETINAMIDE ' non-polymer 57 24 M
ETS . '(4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDR' non-polymer 35 19 M
EUG . '2-METHOXY-4-VINYL-PHENOL ' non-polymer 21 11 M
EYS . 'S-SELANYLCYSTEINAL ' non-polymer 15 7 M
F43 . 'FACTOR 430 ' non-polymer 106 62 M
F89 . 'S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXO' non-polymer 59 37 M
FAA . 'N5-(4-HYDROXYBENZYL)FLAVIN-ADENINE D' non-polymer 99 61 M
FAB . 'FLAVIN-ADENINE DINUCLEOTIDE-N5-ISOBU' non-polymer 96 58 M
FAC . '1,1,1,3,3,3-HEXAFLUOROPROPANEDIOL ' non-polymer 13 11 M
FAG . '[1",2"-DIDEOXY[2-AMINO-5-([9-HYDROXY' DNA 74 47 M
FAM . 'ALPHA-FLUORO-AMIDOCARBOXYMETHYLDETHI' non-polymer 86 52 M
FAN . 'FORMANILIDE ' non-polymer 16 9 M
FAR . 'FARNESYL ' non-polymer 41 15 M
FAS . 'ARABINO-FLAVIN-ADENINE DINUCLEOTIDE ' non-polymer 84 53 M
FAT . '1-HEXYLDECANOIC ACID ' non-polymer 49 18 M
FBA . '4-FLUOROBENZYLAMINE ' non-polymer 18 9 M
FBE . '1-FORMYL-4-AMINO-2-BUTENE ' non-polymer 16 7 M
FCA . 'ALPHA-D-FUCOSE ' D-pyranose 23 11 M
FCB . 'BETA-D-FUCOSE ' D-pyranose 23 11 M
FCI . 'FERRICROCIN-IRON ' non-polymer 95 51 .
FCN . 'FOSFOMYCIN ' non-polymer 13 8 M
FCO . 'CARBONMONOXIDE-(DICYANO) IRON ' non-polymer 7 7 M
FCT . 'DEOXY-2-FLUORO-B-D-CELLOTRIOSIDE ' non-polymer 65 34 M
FCX . 'ALPHA-FLUORO-CARBOXYMETHYLDETHIA COE' non-polymer 84 52 M
FCY . 'FREE CYSTEINE ' L-peptide 13 7 M
FDA . 'DIHYDROFLAVINE-ADENINE DINUCLEOTIDE ' non-polymer 86 53 M
FDI . '4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTAN' non-polymer 40 21 M
FDP . 'FRUCTOSE-2,6-DIPHOSPHATE ' non-polymer 30 20 M
FDS . 'FLUORESCIN ' non-polymer 38 25 M
FEA . 'MONOAZIDO-MU-OXO-DIIRON ' non-polymer 6 6 M
FEL . 'HYDRATED FE ' non-polymer 10 4 M
FEN . 'N-(4-HYDROXYPHENYL)ALL-TRANS RETINAM' non-polymer 62 29 M
FER . '3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROP' non-polymer 23 14 M
FFC . '2-DEOXY-2-FLUORO-B-D-CELLOBIOSIDE ' non-polymer 43 22 M
FFF . 'TRIFLUOROFURNESYL DIPHOSPHATE ' non-polymer 49 27 M
FFO . '5-FORMYL-6-HYDROFOLIC ACID ' non-polymer 53 34 M
FGL . 'L-2-AMINO-3-OXOPROPIONIC ACID ' L-peptide 11 7 M
FHB . '3-FLUORO-4-HYDROXYBENZOIC ACID ' non-polymer 15 11 M
FHC . '2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROP' non-polymer 19 13 M
FHP . '1-HYDROXY-3,7,11-TRIMETHYLDODECA-2,6' non-polymer 45 20 M
FII . '[(3,7,11-TRIMETHYL-DODECA-2,6,10-TRI' non-polymer 52 24 M
FIP . '5-FLUOROINDOLE PROPANOL PHOSPHATE ' non-polymer 29 18 M
FKA . 'BENZYL-CARBAMIC ACID [8-DEETHYL-ASCO' non-polymer 143 67 M
FKP . 'METHYLPIPERAZINOFORSKOLIN ' non-polymer 89 39 .
FL9 . 'AURON ' non-polymer 31 23 M
FLA . 'TRIFLUOROALANINE ' L-peptide 12 9 M
FLC . 'CITRATE ANION ' non-polymer 18 13 M
FLD . 'BIS-(N-ETHYLPYRIDINIUM-(3-METHOXYCAR' non-polymer 98 50 M
FLE . 'FUROYL-LEUCINE ' non-polymer 30 16 M
FLP . 'FLURBIPROFEN ' non-polymer 30 18 M
FLU . '2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-' non-polymer 36 25 M
FLX . 'N-[(FURAN-2-YL)CARBONYL]-(S)-LEUCYL-' non-polymer 55 31 M
FMA . '6-(3-TETRADECANOIC ACID) FLAVINE MON' non-polymer 91 47 M
FMB . 'FORMYCIN B ' non-polymer 31 19 M
FMC . 'FORMYCIN ' non-polymer 32 19 M
FME . 'N-FORMYLMETHIONINE ' L-peptide 21 11 M
FMP . 'FORMYCIN-5"-MONOPHOSPHATE ' RNA 35 23 M
FMR . 'FUMARATE ' non-polymer 10 8 M
FMS . 'TRIFLUOROMETHANE SULFONAMIDE ' non-polymer 10 8 M
FNS . 'N-SULFO-FLAVIN MONONUCLEOTIDE ' non-polymer 54 35 M
FOC . 'FUCITOL ' non-polymer 25 11 M
FOE . '2-(2-AMINO-3-OXO-PROPYLSULFANYL)-N-(' L-peptide 39 21 M
FOG . '1-HYDROXY-3-PHENYLALANINE-PROPYLENE ' non-polymer 30 15 M
FOK . 'FORSKOLIN ' non-polymer 63 29 .
FON . 'FOLINIC ACID ' non-polymer 55 34 M
FOS . '[[N-(BENZYLOXYCARBONYL)AMINO]METHYL]' non-polymer 26 16 M
FPA . '1,1 DIFLUORO-N-PHENYLETHYL ACETAMIDE' non-polymer 25 14 M
FPI . 'N-FORMYLPIPERIDINE ' non-polymer 19 8 M
FPO . 'FLUORO-PHOSPHITE ION ' non-polymer 5 5 M
FPP . 'FARNESYL DIPHOSPHATE ' non-polymer 49 24 M
FRA . 'BICYCLO[2.2.2]OCTENE DERIVATIVE ' non-polymer 53 31 M
FRD . '1-METHYL-2-PHENYL-ETHYLAMINE GROUP ' non-polymer 19 10 M
FTR . 'FLUOROTRYPTOPHANE ' L-peptide 26 16 M
FTY . 'DEOXY-DIFLUROMETHELENE-PHOSPHOTYROSI' L-peptide 28 19 M
FUA . 'FUSIDIC ACID ' non-polymer 84 37 M
FUM . 'FUMARIC ACID ' non-polymer 10 8 M
FUP . '2",3"-DIDEOXY-3"-FLUORO-URIDIDINE-5"' non-polymer 34 24 M
FVF . 'ALANYL-CARBONYL)AMINO)-ISOBUTYL)HYDR' non-polymer 74 41 M
FYA . 'PHENYLALANINYL-ADENOSINE-5"-PHOSPHAT' non-polymer 57 33 M
G16 . 'ALPHA-D-GLUCOSE 1,6-BISPHOSPHATE ' D-pyranose 30 20 M
G1P . 'ALPHA-D-GLUCOSE-1-PHOSPHATE ' D-pyranose 27 16 M
G20 . '4-ACETYL-4-GUANIDINO-6-METHYL(PROPYL' non-polymer 46 24 M
G21 . '5-ACETYLAMINO-4-AMINO-6-(PHENETHYLPR' non-polymer 56 28 .
G23 . '(2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENY' non-polymer 57 31 M
G26 . '2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO' non-polymer 79 41 M
G28 . '5-N-ACETYL-4-AMINO-6-DIETHYLCARBOXAM' non-polymer 43 21 M
G2F . '2-DEOXY-2FLUORO-GLUCOSE ' D-pyranose 23 12 M
G37 . '2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO' non-polymer 102 55 M
G39 . '5-N-ACETYL-3-(1-ETHYLPROPYL)-1-CYCLO' non-polymer 43 20 M
G4D . '4-DEOXY-ALPHA-D-GLUCOSE ' D-pyranose 23 11 M
G4S . 'D-GALACTOSE-4-SULFATE GROUP ' D-pyranose 27 16 M
G6P . 'ALPHA-D-GLUCOSE-6-PHOSPHATE ' D-pyranose 27 16 M
G7M . 'N7-METHYL-GUANOSINE-5"-MONOPHOSPHATE' RNA 40 25 M
GA2 . '9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUAN' non-polymer 31 18 M
GAA . 'METANITROPHENYL-ALPHA-D-GALACTOSIDE ' D-pyranose 36 21 M
GAB . 'GABACULINE ' non-polymer 16 10 M
GAI . 'GUANIDINE ' non-polymer 9 4 M
GAM . 'ALPHA-METHYL-L-GLUTAMIC ACID ' L-peptide 20 11 M
GAN . '2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-' non-polymer 93 42 .
GAP . 'GLYCYL-ADENOSINE-5"-PHOSPHATE ' non-polymer 44 27 M
GAR . 'GLYCINAMIDE RIBONUCLEOTIDE ' non-polymer 31 18 M
GAS . 'N-(P-CYANOPHENYL)-N"-DIPHENYLMETHYL-' non-polymer 48 29 M
GB . 'METHYLPHOSPHONIC ACID ESTER GROUP ' non-polymer 8 4 M
GBC . 'GABACULINE ' non-polymer 20 10 M
GBI . 'S-(3-IODOBENZYL)GLUTATHIONE ' non-polymer 48 28 M
GBP . 'S-(N-HYDROXY-N-BROMOPHENYLCARBAMOYL)' non-polymer 52 31 M
GBS . '4-GUANIDINOBENZOIC ACID ' non-polymer 21 13 M
GBX . '2-AMINO-4-[1-(CARBOXYMETHYL-CARBAMOY' non-polymer 68 43 M
GC4 . '4-DEOXY-D-GLUCURONIC ACID ' D-pyranose 21 12 M
GCG . 'BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINY' non-polymer 95 48 M
GCL . '1-CYCLOHEXYL-2-AMINO-3,4-DIHYDROXY-6' non-polymer 46 17 M
GCM . 'GLYCYLMETHYLENE GROUP ' non-polymer 11 5 M
GCN . '3-DEOXY-D-GLUCOSAMINE ' D-pyranose 24 11 M
GCO . 'GLUCONIC ACID ' non-polymer 24 13 M
GCP . 'PHOSPHOMETHYLPHOSPHONIC ACID GUANYLA' non-polymer 46 32 M
GDB . '1-(S-GLUTATHIONYL)-2,4-DINITROBENZEN' non-polymer 49 32 M
GDM . 'GELDANAMYCIN ' non-polymer 80 40 M
GDN . 'GLUTATHIONE S-(2,4 DINITROBENZENE) ' non-polymer 49 32 M
GDS . 'OXIDIZED GLUTATHIONE DISULFIDE ' non-polymer 68 40 M
GDU . 'GALACTOSE-URIDINE-C1,5"-DIPHOSPHATE ' non-polymer 58 36 M
GE1 . '3,4-DIDEOXY-2,6-AMINO-ALPHA-D GALACT' non-polymer 24 10 M
GE2 . '3,5-DIAMINO-CYCLOHEXANOL ' non-polymer 23 9 M
GE3 . '5-METHYL-4-METHYLAMINO-TETRAHYDRO-PY' non-polymer 27 12 M
GEL . '1-O-OCTYL-2-HEPTYLPHOSPHONYL-SN-GLYC' non-polymer 74 31 M
GEP . 'N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-E' non-polymer 52 24 M
GER . 'GERAN-8-YL GERAN ' non-polymer 54 20 M
GFP . '2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE-1-P' D-pyranose 26 16 M
GGL . 'GAMMA-GLUTAMIC ACID ' non-polymer 17 10 M
GHP . '4-HYDROXYPHENYLGLYCINE ' L-peptide 20 12 M
GIP . 'S-(N-HYDROXY-N-IODOPHENYLCARBAMOYL)G' non-polymer 52 31 M
GIS . 'ETHYL-(2-CARBOXY-4-GUANIDINIUM-PHENY' non-polymer 33 20 M
GL3 . 'THIOGLYCIN ' non-polymer 10 5 M
GLA . 'ALPHA D-GALACTOSE ' D-pyranose 24 12 M
GLB . 'BETA-D-GALACTOSE ' D-pyranose 24 12 M
GLD . '4,6-DIDEOXYGLUCOSE ' D-pyranose 22 10 M
GLE . '1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO' non-polymer 57 26 M
GLF . '1-FLUORO-ALPHA-1-DEOXY-D-GLUCOSE ' D-pyranose 23 12 M
GLI . 'ALA-ALA-PHE-PSI((S)-CHOH-CH2)-GLY-VA' non-polymer 88 41 M
GLL . 'GLYCOLURIL ' non-polymer 16 10 M
GLM . '1-AMINO-PROPAN-2-ONE ' non-polymer 12 5 M
GLO . 'D-GLUCOSE IN LINEAR FORM ' non-polymer 24 12 M
GLP . 'GLUCOSAMINE 6-PHOSPHATE ' D-pyranose 28 16 M
GLS . 'BETA-D-GLUCOPYRANOSE SPIROHYDANTOIN ' D-pyranose 29 17 M
GLT . '5-DEOXY-5-THIO-ALPHA-D-GLUCOSE ' non-polymer 24 12 M
GLV . 'GLYOXYLIC ACID ' non-polymer 7 5 M
GLZ . 'AMINO-ACETALDEHYDE ' non-polymer 9 4 M
GM1 . 'AMINOMETHYLAMIDE ' non-polymer 11 5 M
GMA . '4-AMIDO-4-CARBAMOYL-BUTYRIC ACID ' non-polymer 19 10 M
GMH . 'L-GLYCERO-D-MANNO-HEPTOPYRANOSE ' D-pyranose 28 14 M
GMY . 'GELDANAMYCIN ' non-polymer 80 40 .
GN7 . 'N7-2-DEOXY-GUANOSINE-5"-MONOPHOSPHAT' DNA 35 23 M
GNA . '2,4-DEOXY-4-GUANIDINO-5-N-ACETYL-NEU' non-polymer 44 23 M
GNB . 'S-P-NITROBENZYLOXYCARBONYLGLUTATHION' non-polymer 55 33 M
GNH . 'AMINOPHOSPHONIC ACID-GUANYLATE ESTER' non-polymer 42 28 M
GNT . '(-)-GALANTHAMINE ' non-polymer 42 21 .
GP3 . 'DIGUANOSINE-5"-TRIPHOSPHATE ' non-polymer 75 51 M
GP6 . '1-(4-AMIDINOPHENYL)-3-(4-CHLOROPHENY' non-polymer 33 20 M
GP8 . '1-(2-AMIDINOPHENYL)-3-(PHENOXYPHENYL' non-polymer 44 26 M
GPC . '2"-FLUOROGUANYLYL-(3"-5")-PHOSPHOCYT' non-polymer 63 40 M
GPE . 'L-ALPHA-GLYCEROPHOSPHORYLETHANOLAMIN' non-polymer 26 13 M
GPG . 'GUANYLYL-2",5"-PHOSPHOGUANOSINE ' non-polymer 67 43 M
GPL . 'GUANOSINE-5"-MONOPHOSPHAT ' non-polymer 57 33 M
GPM . 'GLUCOPYRANOSYL-1-METHYL-PHOSPHONIC A' D-pyranose 29 16 M
GPN . '2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN' non-polymer 37 22 M
GPP . 'GERANYL DIPHOSPHATE ' non-polymer 36 19 M
GPR . '(9R,10R)-9-(S-GLUTATHIONYL)-10-HYDRO' non-polymer 60 35 M
GPX . 'MONOPHOSPHAT ' non-polymer 41 31 M
GR3 . '3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OX' non-polymer 84 39 M
GR4 . 'R3-ACETOXY-17-(1-FORMYL-5-METHYL-3-O' non-polymer 108 52 M
GS . 'GUANOSINE-5"-THIO-MONOPHOSPHATE ' DNA 36 23 M
GSA . 'O4-SULFONYLGALACTOSE ' D-pyranose 27 16 M
GSB . 'S-BENZYL-GLUTATHIONE ' non-polymer 48 27 M
GSC . '2-ETHYLTHIO GLYCINE ' L-peptide 16 8 M
GSE . 'L-ALPHA-GLYCEROPHOSPHORYLSERINE ' non-polymer 28 16 M
GSR . 'MONOPHOSPHAT ' DNA 52 32 M
GSS . 'MONOPHOSPHAT ' DNA 52 32 M
GT9 . 'S-NONYL-CYSTEINE ' L-peptide 40 16 M
GTB . 'S-(P-NITROBENZYL)GLUTATHIONE ' non-polymer 50 30 M
GTD . '1-(S-GLUTATHIONYL)-2,5-TRINITROCYCLO' non-polymer 53 35 M
GTH . '3-O-GLUCOPYRANOSYL-THREONINE-[2-DEOX' non-polymer 64 33 M
GTN . 'PHOSPHOAMINOPHOSPHONIC ACID GUANYLAT' non-polymer 45 32 M
GTO . 'PHOSPHOMETHYLPHOSPHONIC ACID-GUANYLA' non-polymer 46 32 M
GTS . 'GLUTATHIONE SULFONIC ACID ' non-polymer 37 23 M
GUD . 'GLUCOSE-URIDINE-C1,5"-DIPHOSPHATE ' non-polymer 58 36 M
GUM . '4-METHYL-UMBELLIFERYL-N-ACETYL-CHITO' non-polymer 75 41 M
GUN . 'GUANINE ' non-polymer 16 11 M
GUP . 'BETA-L-GULOPYRANOSIDE ' D-pyranose 24 12 M
GUR . 'GLYCOLURIL ' non-polymer 16 10 M
GW3 . '7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F' non-polymer 39 20 M
H2B . '2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8' non-polymer 30 17 M
H2P . 'HEPTULOSE-2-PHOSPHATE ' D-pyranose 30 17 M
H4B . '5,6,7,8-TETRAHYDROBIOPTERIN ' non-polymer 32 17 M
H5M . 'TRANS-3-HYDROXY-5-METHYLPROLINE ' L-peptide 20 10 M
H5P . 'HYDANTOCIDIN-5"-PHOSPHATE ' non-polymer 28 19 M
HAA . '2-(3,4-DIHYDROXYPHENYL)ACETIC ACID ' non-polymer 19 12 M
HAB . '2-((4"-HYDROXYPHENYL)-AZO)BENZOIC AC' non-polymer 27 18 M
HAC . 'BETA-CYCLOHEXYL-ALANINE ' non-polymer 28 12 M
HAD . '(CARBOXYHYDROXYAMINO)ETHANOIC ACID ' non-polymer 12 9 M
HAE . '2-HYDROXYAMINO-2-ETHANAL ' non-polymer 10 5 M
HAG . '4-S-GLUTATHIONYL-5-PENTYL-TETRAHYDRO' non-polymer 62 31 M
HAI . 'CYCLOHEXYLAMMONIUM ION ' non-polymer 21 7 M
HAM . 'HISTIDYL-ADENOSINE MONOPHOSPHATE ' non-polymer 54 33 M
HAP . '(N-(2-HYDROXAMATEMETHYLENE-4-METHYL-' non-polymer 52 25 M
HAR . 'N-OMEGA-HYDROXY-L-ARGININE ' L-peptide 26 13 M
HAV . 'HYDROXYAMINOVALINE ' non-polymer 21 9 M
HAX . 'N-HYDROXYAMIDOCARBOXYMETHYLDETHIA CO' non-polymer 87 52 M
HAZ . '4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHY' non-polymer 65 33 M
HBA . 'P-HYDROXYBENZALDEHYDE ' non-polymer 15 9 M
HBD . '4-HYDROXYBENZAMIDE ' non-polymer 17 10 M
HBI . '7,8-DIHYDROBIOPTERIN ' non-polymer 30 17 M
HBY . '(S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3' non-polymer 42 22 M
HC4 . '4"-HYDROXYCINNAMIC ACID ' non-polymer 19 12 M
HCI . 'HYDROCINNAMIC ACID ' non-polymer 20 11 M
HDA . 'HADACIDIN ' non-polymer 12 8 M
HDF . '8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHY' non-polymer 43 26 M
HDS . '1-HEXADECANOSULFONIC ACID ' non-polymer 53 20 M
HDZ . 'NITROGEN OF METHYLHYDRAZINE ' non-polymer 2 2 M
HE1 . '4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHO' non-polymer 27 16 M
HE6 . '6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHY' non-polymer 59 37 .
HEA . 'HEME-A ' non-polymer 114 60 .
HEE . 'N-HEXYLPHOSPHONATE ETHYL ESTER ' non-polymer 30 12 M
HEF . '1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL' non-polymer 37 21 M
HEG . 'PROTOPORPHYRIN IX CONTAINING MG ' non-polymer 73 43 .
HEP . 'PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHO' non-polymer 43 23 M
HEX . 'HEXANE ' non-polymer 20 6 M
HEZ . 'HEXANE-1,6-DIOL ' non-polymer 22 8 M
HF1 . '4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUT' non-polymer 27 17 M
HFA . 'ALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ' non-polymer 21 12 M
HFP . 'ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID' non-polymer 51 20 M
HGA . 'GLUTAMINE HYDROXAMATE ' L-peptide 20 11 M
HGB . '4-(HYDROXYMERCURY)BENZOIC ACID ' non-polymer 16 11 M
HGU . 'N-HYDROXYGUANIDINE ' non-polymer 10 5 M
HHO . '1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-' non-polymer 33 12 M
HHP . '6-HYDROXYMETHYL-7,8-DIHYDROPTERIN ' non-polymer 23 14 M
HIB . '4-HYDROXY-5-IODO-2,3-DIMETHOXY-6-MET' non-polymer 26 16 M
HIC . '4-METHYL-HISTIDINE ' L-peptide 22 12 M
HII . '2-METHYL-3-(2-AMINOTHIAZOLO)PROPANAL' non-polymer 21 11 M
HIN . '(2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYL' non-polymer 43 22 M
HIO . 'N-HYDROXY-N-ISOPROPYLOXAMIC ACID ' non-polymer 18 10 M
HIP . 'ND1-PHOSPHONOHISTIDINE ' L-peptide 23 15 M
HLE . '3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC' non-polymer 28 13 M
HMA . 'HYDROXYAMINOALANINE ' non-polymer 15 7 M
HMB . '4-HYDROXY-4-METHOXYBUTANAL ' non-polymer 18 8 M
HMC . '5-HYDROXYMETHYL-CHONDURITOL ' non-polymer 24 12 M
HMF . '2-AMINO-4-PHENYL-BUTYRIC ACID ' L-peptide 25 13 M
HMG . '3-HYDROXY-3-METHYLGLUTARYL-COENZYME ' non-polymer 97 58 M
HMI . '2-HYDROXYCARBAMOYL-4-METHYL-PENTANOI' non-polymer 24 12 M
HMP . '1-HYDROXYAMINE-2-ISOBUTYLMALONIC ACI' non-polymer 24 12 M
HMR . 'BETA-HOMOARGININE ' non-polymer 28 13 M
HNI . 'PROTOPORPHYRIN IX CONTAINING NI(II) ' non-polymer 73 43 .
HNP . 'HYDANTOCIDIN-5"-MONOPHOSPHATE ' non-polymer 28 19 M
HOE . '2"-(4-HYDROXYPHENYL)-5-(4-METHYL-1-P' non-polymer 57 32 M
HOM . '7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHY' non-polymer 28 16 M
HOP . '(1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-P' non-polymer 54 28 M
HP1 . 'IMIDAZOLE-PYRROLE-HYDROXYPYRROLE POL' non-polymer 88 48 M
HP3 . '2,3-PROPANDIOL ' non-polymer 13 5 M
HPB . '2-HYDROXY-3-AMINO-4-PHENYL BUTANE ' non-polymer 27 12 M
HPG . 'HYDROXYPROPYLOXY GROUP ' non-polymer 12 5 M
HPH . 'PHENYLALANINOL GROUP ' non-polymer 23 11 M
HPP . 'HYDROXYPHENYL PROPIONIC ACID ' non-polymer 21 12 M
HPR . '6-HYDROXY-7,8-DIHYDRO PURINE NUCLEOS' non-polymer 33 19 M
HQU . '3-HYDROXYQUINALDIC ACID ' non-polymer 20 14 M
HRI . 'ALPHA-CHLOROISOCAPROIC ACID ' non-polymer 19 9 M
HSM . 'HISTAMINE ' non-polymer 17 8 M
HSO . 'HISTIDINOL ' non-polymer 20 10 M
HSP . '4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHO' non-polymer 30 17 M
HT1 . '2"-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PI' non-polymer 62 34 M
HT2 . '5-AMIDINO-2-[2-(4-AMIDINOPHENYL)-5-B' non-polymer 48 30 M
HTA . 'N-[3-(N"-HYDROXYCARBOXAMIDO)-2-(2-ME' non-polymer 56 27 M
HTO . 'HEPTANE-1,2,3-TRIOL ' non-polymer 26 10 M
HTP . '4,5,6-TRIHYDROXY-7-HYDROXYMETHYL-4,5' non-polymer 26 14 M
HTR . 'BETA-HYDROXYTRYPTOPHANE ' L-peptide 27 16 M
HUP . 'HUPERAINE A ' non-polymer 38 18 M
HV5 . 'TERT-BUTYLALANINE ' L-peptide 21 9 M
HV7 . '1-METHYLAMINE-2-HYDROXY-4-METHOXY-BE' non-polymer 22 11 M
HV8 . 'BENZYL-2-AMINO-PARAMETHOXY-BENZYLSTA' non-polymer 48 25 M
HXC . 'HEXANOYL-COENZYME A ' non-polymer 97 55 M
HXP . '3,6-DIHYDROXY-XANTHENE-9-PROPIONIC A' non-polymer 34 21 M
HY1 . 'PHENYLACETALDEHYDE ' non-polymer 17 9 M
HYA . '2,3,4,N-TETRAHYDROXY-BUTYRIMIDIC ACI' non-polymer 19 10 M
HYB . '[2-(2-METHYL-PROPANE-2-SULFONYLMETHY' non-polymer 82 40 M
I10 . '1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]A' non-polymer 65 34 M
I11 . '[[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRI' non-polymer 68 32 M
I2P . 'D-MYO-INOSITOL-2,4,5-TRIPHOSPHATE ' non-polymer 33 24 M
I3N . '1-BENZYL-5-METHOXY-2-METHYL-1H-INDOL' non-polymer 41 23 M
I3P . 'D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE ' non-polymer 33 24 M
I48 . 'N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)' non-polymer 49 27 M
I4B . 'ISOBUTYLBENZENE ' non-polymer 24 10 M
IA . '2"-(3-IODOPHENYL)-5-(4-METHYL-1-PIPE' non-polymer 56 32 M
IAS . 'ASPARTYL GROUP ' L-peptide 15 8 .
IB . '2"-(3-IODO-4-METHOXYPHENYL)-5-(4-MET' non-polymer 60 34 M
IB2 . 'P1-P2-METHYLENE-P3-THIO-DIADENOSINE ' non-polymer 76 49 M
IBB . '5-(2-IMIDAZOLINYL)-2-[2-(4-HYDROXYPH' non-polymer 50 30 M
IBR . '(2-BROMOETHYL)(2-"FORMYL-4"-AMINOPHE' non-polymer 28 16 M
IBZ . '2-IODOBENZYLTHIO GROUP ' non-polymer 15 9 M
ICA . 'ISOCITRATE CALCIUM COMPLEX ' non-polymer 18 14 M
ICI . 'ISOCITRIC ACID ' non-polymer 18 13 M
ICL . 'TERT-BU ' non-polymer 47 24 M
ICU . 'METHYL(2-ACETOXY-2-(2-CARBOXY-4-AMIN' non-polymer 31 19 M
ID2 . '5-IODODEOXYURIDINE ' non-polymer 28 17 M
IDC . '5-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-I' non-polymer 47 25 M
IDG . 'O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDO' D-pyranose 26 12 M
IDM . 'INDOLINE ' non-polymer 18 9 M
IDP . 'INOSINE-5"-DIPHOSPHATE ' non-polymer 38 27 M
IDS . 'O2-SULFO-GLUCURONIC ACID ' D-pyranose 25 17 M
IDU . '1,4-DIDEOXY-O2-SULFO-GLUCURONIC ACID' D-pyranose 23 15 M
IGL . 'ALPHA-AMINO-2-INDANACETIC ACID ' L-peptide 26 14 M
IGP . 'INDOLE-3-GLYCEROL PHOSPHATE ' non-polymer 31 19 M
IGU . '2"-DEOXYISOGUANINE GROUP ' DNA 35 22 M
IHB . '3-IODO-4-HYDROXYBENZOIC ACID ' non-polymer 15 11 M
IHN . 'CARBONYL-2-HYDROXY-5-METHYLH ' non-polymer 110 48 M
IHP . 'INOSITOL HEXAPHOSPHATE ' non-polymer 42 36 M
IIC . '4-IMIDAZOLMETHYLENE-5-IMIDAZOLONE CH' non-polymer 36 19 M
IIL . 'ISO-ISOLEUCINE ' L-peptide 21 9 M
IIN . '2-METHYL-3-AMINO-3-PHENYLISOINDOL-1-' non-polymer 32 18 M
IIP . 'IMIDAZOLE-PYRROLE POLYAMIDE ' non-polymer 88 47 M
IK2 . '4"-DEOXY-4"-ACETYLYAMINO-PYRIDOXAL-5' non-polymer 33 21 M
IKT . '3-(1-AMINOETHYL)NONANEDIOIC ACID ' non-polymer 35 16 M
IM1 . '(2R,4S,5S,1"S)-2-PHENYLMETHYL-4-HYDR' non-polymer 81 39 M
IM2 . '3-(2-FORMIMIDOYLAMINO-ETHYLSULFANYL)' non-polymer 38 20 M
IMC . '2"-DEOXY-5-METHYLISOCYTOSINE ' DNA 35 20 M
IMG . '1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZA' non-polymer 35 20 M
IMH . '1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPO' non-polymer 33 19 M
IMI . '2-IMINOBIOTIN ' non-polymer 32 16 M
IML . 'N-METHYL-ISOLEUCINE ' L-peptide 24 10 M
IMM . '1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL' non-polymer 40 25 M
IMN . 'INDOMETHACIN ' non-polymer 40 25 M
IMO . '6-O-PHOSPHORYL INOSINE MONOPHOSPHATE' non-polymer 37 27 M
IMU . 'MONO-[5-(2-AMINO-4-OXO-4,5-DIHYDRO-3' non-polymer 38 24 M
IN1 . 'PROPIONIC ACID 2,2-DIHYDROXY-3-(1-GL' non-polymer 47 23 M
IN2 . 'N,N-DIMETHYLCARBAMOYL-ALPHA-AZALYSIN' non-polymer 32 15 M
IN3 . '1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5' non-polymer 73 40 M
IN4 . 'PENTAN ' non-polymer 50 26 M
IN5 . '1-[(3-HYDROXY-METHYL-5-PHOSPHONOOXY ' non-polymer 36 22 M
IN6 . 'N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3' non-polymer 82 43 M
IN7 . '[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENE' non-polymer 47 26 M
IN8 . '[2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-Y' non-polymer 46 28 M
IN9 . '2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2' non-polymer 37 27 M
INA . '1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCIN' non-polymer 82 42 M
INB . '1-OCTADECYL-2-ACETAMIDO-2-DEOXY-SN-G' non-polymer 88 35 M
INC . '2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PE' non-polymer 31 14 M
IND . 'INDOLE ' non-polymer 16 9 M
INN . 'PENTANOYL)L-3-(TERT-BUTYL) ' non-polymer 66 29 M
INO . '2-HYDROXYISONICOTINIC ACID N-OXIDE ' non-polymer 15 11 M
INP . '4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/' non-polymer 85 42 M
INS . '1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE ' non-polymer 24 12 M
INU . 'N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHY' non-polymer 63 34 M
INY . 'CARPROPAMIDE ' non-polymer 38 20 M
IOB . '3-IODO-BENZYL ALCOHOL ' non-polymer 16 9 M
IOP . 'INDOLYLPROPIONIC ACID ' non-polymer 24 14 M
IP2 . 'D-MYO-INOSITOL-4,5-DIPHOSPHATE ' non-polymer 30 20 M
IP3 . '1-HYDROXY-3-METHYLBUTANE ' non-polymer 18 6 M
IP4 . '1-METHYL-2-OXY-5,5-DIMETHYL PYRROLID' non-polymer 22 9 M
IPD . 'D-MYO-INOSITOL-1-PHOSPHATE ' non-polymer 27 16 M
IPL . 'MONOIMIDAZOLE LEXITROPSIN ' non-polymer 58 31 M
IPM . '3-ISOPROPYLMALIC ACID ' non-polymer 22 12 M
IPN . '2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN' non-polymer 33 20 M
IPO . 'PARA-IODO-D-PHENYLALANINE HYDROXAMIC' non-polymer 25 14 M
IPP . '(P-IODOPHENYLACETYLAMINO)METHYLPHOSP' non-polymer 26 15 M
IPT . 'ISOPROPYL-1-BETA-D-THIOGALACTOSIDE ' D-pyranose 33 15 M
IPY . 'IMIDAZOLE-PYRROLE POLYAMIDE ' non-polymer 89 47 M
IQB . 'N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-' non-polymer 47 27 M
IQP . '1-(5-ISOQUINOLINESULFONYL)-2-METHYLP' non-polymer 37 20 M
IQS . 'N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOL' non-polymer 33 18 M
IRP . '(1S)-1(9-DEAZAHYPOXANTHIN-9YL)1,4-DI' non-polymer 36 23 M
ISA . '3-(4-IODO-PHENYL)-2-MERCAPTO-PROPION' non-polymer 21 13 M
ISF . 'P-(2"-IODO-5"-THENOYL)HYDROTROPIC AC' non-polymer 29 19 M
ISO . 'PARA-ISOPROPYLANILINE ' non-polymer 23 10 M
ISP . 'PHOSPHORYLISOPROPANE ' non-polymer 15 8 M
ISQ . 'ISOQUINOLINE ' non-polymer 17 10 M
ITM . 'ISOCITRIC ACID-MAGNESIUM COMPLEX ' non-polymer 18 14 M
ITR . 'IMINO-TRYPTOPHAN ' L-peptide 24 15 M
ITS . 'INOSITOL 1,3,4,5-TETRAKISPHOSPHATE ' non-polymer 36 28 M
ITU . 'ETHYLISOTHIOUREA ' non-polymer 14 6 M
IU5 . 'ISO-URSODEOXYCHOLIC ACID ' non-polymer 67 28 M
IYG . 'N-ALPHA-ACETYL-3,5-DIIODOTYROSYLGLYC' non-polymer 35 22 M
IYR . '3-IODO-TYROSINE ' L-peptide 23 14 M
J77 . '(METHYLPYRIDAZINE PIPERIDINE ETHYLOX' non-polymer 54 27 M
J78 . '(METHYLPYRIDAZINE PIPERIDINE PROPYLO' non-polymer 57 28 M
J80 . '(METHYLPYRIDAZINE PIPERIDINE BUTYLOX' non-polymer 60 29 M
JEN . '3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PI' non-polymer 41 21 M
K21 . '4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIO' non-polymer 62 30 M
KAI . '3-CARBOXYMETHYL-4-ISOPROPYL-PYRROLID' L-peptide 30 15 M
KAN . 'KANAMYCIN A ' D-pyranose 69 33 M
KDO . '3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID ' non-polymer 29 16 M
KET . '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX' non-polymer 36 24 M
KNI . '(N-TERT-BUTYL-THIOPROLINE)-(5-ISOQUI' non-polymer 87 46 M
KPH . 'LYSINE PHOSPHINIC ACID GROUP ' non-polymer 24 10 M
KTH . '2-KETOTHIAZOLE ' non-polymer 10 7 M
L04 . '6-(4"-FLUORO-BIPHENYL-4-YL)-4-(3-MET' non-polymer 99 52 M
LAC . 'LACTIC ACID ' non-polymer 11 6 M
LCS . 'L-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXY' non-polymer 36 22 M
LDP . 'L-DOPAMINE ' non-polymer 22 11 M
LEA . 'LEVULINIC ACID ' non-polymer 16 7 M
LEO . 'D-LIMONENE 1,2-EPOXIDE ' non-polymer 27 11 M
LGP . 'GUANOSINE-5"-MONOPHOSPHAT ' non-polymer 34 22 M
LI1 . '1-[2,6,10.14-TETRAMETHYL-HEXADECAN-1' non-polymer 131 45 M
LIP . 'L-MYO-INOSITOL-1-PHOSPHATE ' non-polymer 27 16 M
LLY . 'NZ-(DICARBOXYMETHYL)LYSINE ' L-peptide 30 17 M
LML . 'ISOBUTYL MALONIC ACID ' non-polymer 21 11 M
LMT . 'DODECYL-BETA-D-MALTOSIDE ' non-polymer 81 35 M
LNO . 'L-LEUCYL-HYDROXYLAMINE ' non-polymer 24 10 M
LOF . '3-PHENYL-LACTIC ACID ' non-polymer 21 12 M
LOL . 'LEUCINOL ' non-polymer 23 8 M
LOM . 'THIAZOLE ' non-polymer 8 5 M
LOV . '5-AMINO-4-HYDROXY-2-ISOPROPYL-7-METH' non-polymer 40 16 M
LP1 . '4-[2-(2-ACETYLAMINO-3-NAPHTALEN-1-YL' non-polymer 116 58 M
LP2 . 'N2-[[[3-NAPHTYL-N-METHYLCARBONYL-ALA' non-polymer 116 58 M
LPA . 'LIPOIC ACID ' non-polymer 25 12 M
LPC . '[1-MYRISTOYL-GLYCEROL-3-YL]PHOSPHONY' non-polymer 77 31 M
LPF . '1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUC' non-polymer 49 26 M
LPL . 'LEU-HYDROXYETHYLENE-LEU ' non-polymer 43 17 M
LPM . '6,8-DIMERCAPTO-OCTANOIC ACID AMIDE ' non-polymer 29 12 M
LTA . '4,8-DIAMINO-3-HYDROXY-OCTANOIC ACID ' non-polymer 37 15 M
LTR . 'L-TRYPTOPHAN ' L-peptide 26 15 M
LYC . 'LYCOPENE ' non-polymer 96 40 M
LYM . 'DEOXY-METHYL-LYSINE ' non-polymer 26 10 M
LYT . 'BUTYLAMINE ' non-polymer 16 5 M
LYW . '1-AMINO-1-CARBONYL PENTANE ' non-polymer 20 8 M
LYZ . '5-HYDROXYLYSINE ' L-peptide 24 11 M
M1A . '6-AMINO-1-METHYLPURINE ' non-polymer 19 11 M
M3L . 'N-TRIMETHYLLYSINE ' L-peptide 33 13 M
M6P . 'ALPHA-D-MANNOSE-6-PHOSPHATE ' D-pyranose 27 16 M
M6T . 'DIPHOSPHAT ' non-polymer 45 27 M
M7G . '7N-METHYL-8-HYDROGUANOSINE-5"-DIPHOS' non-polymer 45 29 M
MA1 . '1,4-DITHIO-ALPHA-D-MANNOSE ' D-pyranose 24 12 M
MA2 . '4-METHYLTHIO-ALPHA-D-MANNOSE ' D-pyranose 27 13 M
MA3 . 'O1-METHYL-4-THIO-ALPHA-D-MANNOSE ' D-pyranose 27 13 M
MA4 . 'CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE ' D-pyranose 79 35 M
MA6 . '6N-DIMETHYLADENOSINE-5"-MONOPHOSHATE' RNA 41 25 M
MAA . 'N-METHYLALANINE ' non-polymer 15 7 M
MAC . 'MERCURY ACETATE ION ' non-polymer 8 5 M
MAI . 'DEOXO-METHYLARGININE ' non-polymer 30 12 M
MAK . 'ALPHA-KETOMALONIC ACID ' non-polymer 8 8 M
MAP . 'MAGNESIUM-5"-ADENYLY-IMIDO-TRIPHOSPH' non-polymer 45 32 M
MAR . '4"-EPI-4"-(2-DEOXYFUCOSE)DAUNOMYCIN ' non-polymer 86 47 M
MAS . 'DIMETHYLAMINOSULFONYL GROUP ' non-polymer 12 6 M
MAT . '2,4-DIDEOXY-4-[2-(PROPYL)AMINO]-3-O-' D-pyranose 32 13 M
MBA . '2-METHYLBUTYLAMINE ' non-polymer 19 6 M
MBG . 'METHYL-BETA-GALACTOSE ' D-pyranose 27 13 M
MBH . '1-BENZYL-1-METHYL-1-(2-ACETYL)HYDRAZ' non-polymer 28 13 M
MBN . 'TOLUENE ' non-polymer 15 7 M
MBO . 'MERCURIBENZOIC ACID ' non-polymer 14 10 M
MBR . 'TRIBROMOMETHANE ' non-polymer 5 4 M
MCA . 'METHYLMALONYL-COENZYME A ' non-polymer 90 55 M
MCD . 'METHYLMALONYL(CARBADETHIA)-COENZYME ' non-polymer 92 55 M
MCE . 'CHLOROETHYL GROUP ' non-polymer 7 3 M
MCN . 'PTERIN CYTOSINE DINUCLEOTIDE ' non-polymer 64 44 M
MCP . '2-CARBOXY-4-METHYLPIPERIDINE ' non-polymer 22 10 M
MCY . 'N-METHYLCYSTEINE ' L-peptide 16 8 M
MD2 . 'N,N"-BIS(2,3-BUTADIENYL)-1,4-BUTANE-' non-polymer 34 14 M
MDA . '2,6-DIDEOXY-3 C-METHYL-D-RIBOPYRANOS' D-pyranose 25 11 M
MDC . 'N-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLA' non-polymer 49 28 M
MDG . '7N-METHYL-8-HYDROGUANOSINE-5"-DIPHOS' non-polymer 45 29 M
MDH . 'N-METHYLDEHYDROBUTYRINE ' non-polymer 16 8 M
MDL . '[DEHYDROXY-N-METHYL-TYROSYL-PROLINYL' non-polymer 69 40 M
MDM . 'METHYL-O3-(ALPHA-D-MANNOSE)-ALPHA-D-' D-pyranose 48 24 M
MDP . 'N-CARBOXY-N-METHYL-MURAMIC ACID ' D-pyranose 38 21 M
MEB . 'ONE HALF OF PARA-XYLENE ' non-polymer 9 4 M
MEN . 'N-METHYL ASPARAGINE ' L-peptide 19 10 M
MEV . '(R)-MEVALONATE ' non-polymer 21 10 M
MF2 . 'CIS-2,6-DIMETHYLMORPHOLINOOCTYLCARBA' non-polymer 49 19 M
MF3 . '2-AMINO-4-TRIFLUOROMETHYLSULFANYL-BU' L-peptide 19 12 M
MFB . 'BETA-L-METHYL-FUCOSE ' D-pyranose 26 12 M
MFD . '(2S,3S,8S,9S)-3-AMINO-9-METHOXY-2,6,' non-polymer 52 24 M
MFU . 'ALPHA-L-METHYL-FUCOSE ' D-pyranose 26 12 M
MG7 . '7-METHYLGUANOSINE ' non-polymer 37 21 M
MGA . 'BETA-METHYL-D-GALACTOSIDE ' D-pyranose 27 13 M
MGD . '2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,' non-polymer 71 47 M
MGL . 'O1-METHYL-GLUCOSE ' D-pyranose 27 13 M
MGN . '2-METHYL-GLUTAMINE ' L-peptide 22 11 M
MGT . '7N-METHYL-8-HYDROGUANOSINE-5"-TRIPHO' non-polymer 49 33 M
MGY . 'N-METHYLGLYCINE ' L-peptide 12 6 M
MHB . '2-((3"-METHYL-4"-HYDROXYPHENYL)AZO)B' non-polymer 30 19 M
MHF . '5,10-METHENYL-6,7,8-TRIHYDROFOLIC AC' non-polymer 54 33 M
MHL . 'N-METHYL-4-HYDROXY-LEUCINE ' L-peptide 25 11 M
MHM . '[7,12-DIETHYL-3,8,13,17-TETRAMETHYL-' non-polymer 73 43 M
MHO . 'S-OXYMETHIONINE ' L-peptide 20 10 M
MHS . 'N1-METHYLATED HISTIDINE ' L-peptide 22 12 M
MIA . '2-METHYLTHIO-N6-ISOPENTENYL-ADENOSIN' RNA 54 30 M
MIC . 'ALPHA-METHYLISOCITRIC ACID ' non-polymer 21 14 M
MID . 'N==ALPHA==(2-NAPHTHYL-SULFONYL-GLYCY' non-polymer 68 37 M
MIL . 'MILRINONE ' non-polymer 25 16 M
MIM . '[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-' non-polymer 95 43 M
MIN . 'METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCI' non-polymer 62 28 M
MIP . 'MONOISOPROPYL ESTER PHOSPHONIC ACID ' non-polymer 15 7 M
MIS . 'MONOISOPROPYLPHOSPHORYLSERINE ' L-peptide 26 14 M
MIT . 'ARGATROBAN ' non-polymer 70 35 M
MK1 . 'BUTYLAMINOCARBONYL)-4(3-PYRID ' non-polymer 92 45 M
MKC . '6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL ' non-polymer 44 22 M
MLC . 'MALONYL-COENZYME A ' non-polymer 87 54 M
MLY . 'N-DIMETHYL-LYSINE ' L-peptide 29 12 M
MLZ . 'N-METHYL-LYSINE ' L-peptide 28 11 M
MM4 . 'MOLYBDENUM (IV) OXIDE ' non-polymer 3 3 M
MMC . 'METHYL MERCURY ION ' non-polymer 5 2 M
MMP . 'N-METHYLMESOPORPHYRIN ' non-polymer 81 43 M
MMT . '5"-O-(DIMETHYLAMINO)-THYMIDINE ' non-polymer 39 20 M
MN1 . '4-CARBOXYPIPERIDINE ' non-polymer 19 9 M
MN2 . '1-CARBOXYETHYLAMINOMETHYL-4-AMINOMET' non-polymer 31 15 M
MN7 . '1-CARBOXY-4-ISOBUTYLAMINOMETHYLBENZE' non-polymer 31 15 M
MN8 . '2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BE' non-polymer 38 21 M
MNA . '2-O-METHYL-5-N-ACETYL-ALPHA-D- NEURA' non-polymer 42 22 M
MNC . 'METHYL ISOCYANIDE ' non-polymer 6 3 M
MNG . 'MENOGARIL ' non-polymer 70 39 .
MNL . '4,N-DIMETHYLNORLEUCINE ' non-polymer 27 11 M
MNO . '(3S)-N-METHANESULFONYL-3-({1-[N-(2-N' non-polymer 70 38 M
MNP . '2-(3-NITROPHENYL)ACETIC ACID ' non-polymer 19 13 M
MNQ . 'M-NITROPHENYL AMINOETHYLDIPHOSPHATE ' non-polymer 34 25 M
MNS . '5-(DIMETHYLAMINO)-1-NAPHTHALENESULFO' non-polymer 31 17 M
MNT . '2"(3")-O-N-METHYLANTHRANILOYL-ADENOS' non-polymer 55 36 M
MNV . 'N-METHYL-C-AMINO VALINE ' non-polymer 23 9 M
MO2 . 'MAGNESIUM ION, 2 WATERS COORDINATED ' non-polymer 7 3 M
MO3 . 'MAGNESIUM ION, 3 WATERS COORDINATED ' non-polymer 10 4 M
MOB . 'ACI ' non-polymer 35 22 M
MOC . '2,6-DIAMINO-5-METHYL-4,7-DIOXO-2,3,4' non-polymer 38 22 M
MOL . '3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-' non-polymer 39 20 M
MOO . 'MOLYBDATE ION ' non-polymer 5 5 M
MOP . '4-METHYLPENTANAL ' non-polymer 19 7 M
MOR . 'N-CARBONYLMORPHOLINE ' non-polymer 17 8 M
MOT . 'N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDI' non-polymer 52 32 M
MP3 . '3-PHOSPHOGLYCERIC ACID ' non-polymer 15 11 M
MPA . '(1R)-MENTHYL HEXYL PHOSPHONATE GROUP' non-polymer 51 19 M
MPB . '4-HYDROXY-BENZOIC ACID METHYL ESTER ' non-polymer 19 11 M
MPC . '(1S)-MENTHYL HEXYL PHOSPHONATE GROUP' non-polymer 51 19 M
MPH . '(1-AMINO-3-METHYLSULFANYL-PROPYL)-PH' non-polymer 20 10 M
MPI . 'IMIDAZO[1,2-A]PYRIDINE ' non-polymer 16 9 M
MPJ . '(1-AMINO-3-METHYLSULFANYL-PROPYL)-PH' non-polymer 21 9 M
MPL . 'N-METHYL-PYRIDOXAL-5'-PHOSPHATE ' non-polymer 28 17 M
MPP . '3-(3,4-DIMETHOXYPHENYL)PROPIONIC ACI' non-polymer 28 15 M
MPS . 'METHYLPHOSPHINIC ACID ' non-polymer 9 4 M
MQ0 . '(3-AMINOMETHYL-CINNOLIN-4-YL)-(3,3-D' non-polymer 48 28 M
MQ7 . 'MENAQUINONE-7 ' non-polymer 112 48 M
MQI . '2-METHYL-8-QUINOLINESULFONYL ' non-polymer 22 14 M
MR2 . '3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCH' non-polymer 46 31 M
MRC . 'MUPIROCIN ' non-polymer 78 35 M
MRP . '3-O-METHYL-ALPHA-L-RHAMNOPYRANOSIDE ' D-pyranose 26 12 M
MS2 . '2,2-DICHLORO-1-METHANESULFINYL-3-MET' non-polymer 37 21 M
MSA . '(2-S-METHYL) SARCOSINE ' L-peptide 16 8 M
MSB . '1-METHYLOXY-4-SULFONE-BENZENE ' non-polymer 18 11 M
MSH . '3-METHANESULFONYL-HEXANE ' non-polymer 26 10 M
MSU . 'SUCCINIC ACID MONOMETHYL ESTER ' non-polymer 16 9 M
MTA . '5"-DEOXY-5"-METHYLTHIOADENOSINE ' non-polymer 35 20 M
MTB . '2-((3"-TERTBUTYL-4"-HYDROXYPHENYL)AZ' non-polymer 39 22 M
MTC . '[1,8-DIHYDROXY-11-OXO-13-(2-METHYLTR' non-polymer 43 26 .
MTE . 'ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-O' non-polymer 36 24 M
MTF . 'N-METHYLTHIOFORMAMIDE ' non-polymer 9 4 M
MTS . '(4S-TRANS)-4-(METHYLAMINO)-5,6-DIHYD' non-polymer 32 18 M
MTT . 'MALTOTETRAOSE ' non-polymer 87 45 M
MTY . 'META-TYROSINE ' L-peptide 23 13 M
MUG . '4-METHYLUMBELLIFERYL-ALPHA-D-GLUCOSE' non-polymer 42 24 M
MUP . 'METHOXYUNDECYLPHOSPHINIC ACID ' non-polymer 42 16 M
MUR . 'MURAMIC ACID ' D-pyranose 33 17 M
MW2 . 'MANGANESE DIHYDRATE ION ' non-polymer 7 3 M
MXA . '6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PY' non-polymer 43 24 M
MXY . '2-O-METHYL FUCOSE ' D-pyranose 26 12 M
MYG . 'GLUCOSAMINYL-(ALPHA-6)-D-MYO-INOSITO' non-polymer 46 23 M
MYT . 'METYRAPONE ' non-polymer 31 17 M
MZM . '5-ACETAMIDO-4-METHYL-1,3,4-THIADIAZO' non-polymer 23 14 M
N5M . 'ANY 5"-MONOPHOSPHATE NUCLEOTIDE ' RNA 22 13 M
N1T . 'DIPHOSPHAT ' non-polymer 43 26 M
N25 . '1,3-BIS-(4-METHOXY-BENZENESULFONYL)-' non-polymer 61 34 M
N2B . 'ETHYLBENZENE ' non-polymer 18 8 M
N3T . 'DIPHOSPHAT ' non-polymer 43 26 M
N4B . 'N-BUTYLBENZENE ' non-polymer 24 10 M
NA5 . 'SODIUM ION, 5 WATERS COORDINATED ' non-polymer 16 6 M
NA6 . 'SODIUM ION, 6 WATERS COORDINATED ' non-polymer 19 7 M
NAA . 'N-ACETYL-D-ALLOSAMINE ' D-pyranose 30 15 M
NAB . '2-((4"-HYDROXYNAPHTHYL)-AZO)BENZOIC ' non-polymer 33 22 M
NAC . '3-ACETYL PYRIDINE ADENINE DINUCLEOTI' non-polymer 71 44 M
NAE . 'NICOTINAMIDE ADENINE DINUCLEOTIDE AC' non-polymer 78 48 M
NAF . 'M-(N,N,N-TRIMETHYLAMMONIO)-2,2,2-TRI' non-polymer 32 17 M
NAH . 'NICOTINAMIDE-ADENINE-DINUCLEOTIDE ' non-polymer 70 44 M
NAL . 'BETA-(2-NAPHTHYL)-ALANINE ' non-polymer 28 16 M
NAM . 'NAM NAPTHYLAMINOALANINE ' non-polymer 30 16 M
NAN . '5-N-ACETYL-ALPHA-D-NEURAMINIC ACID ' non-polymer 39 21 M
NAQ . 'NICOTINAMIDE ADENINE DINUCLEOTIDE 3-' non-polymer 84 50 M
NAR . 'NARINGENIN ' non-polymer 32 20 M
NAS . '2-NAPHTHALENESULFONIC ACID ' non-polymer 21 14 M
NAW . 'SODIUM ION, 3 WATERS COORDINATED ' non-polymer 10 4 M
NAX . 'BETA-6-HYDROXY-1,4,5,6-TETRHYDRONICO' non-polymer 74 45 M
NBD . 'N6-BENZYL-NICOTINAMIDE-ADENINE-DINUC' non-polymer 83 51 M
NBE . 'NITROSOBENZENE ' non-polymer 13 8 M
NBG . '1-N-ACETYL-BETA-D-GLUCOSAMINE ' D-pyranose 30 15 M
NBP . 'NICOTINAMIDE 8-BROMO-ADENINE DINUCLE' non-polymer 73 49 M
NBU . 'N-BUTANE ' non-polymer 14 4 M
NBZ . 'NITROBENZENE ' non-polymer 14 9 M
NCA . 'NICOTINAMIDE ' non-polymer 15 9 M
NCM . 'NORCAMPHOR ' non-polymer 18 8 M
NCR . '2-NITRO-P-CRESOL ' non-polymer 18 11 M
NCS . 'SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDR' non-polymer 84 48 M
NDC . 'NICOTINAMIDE ADENINE DINUCLEOTIDE CY' non-polymer 85 51 M
NDD . '2,6-DICARBOXYNAPHTHALENE ' non-polymer 22 16 M
NDO . 'NICOTINAMIDE-(6-DEAMINO-6-HYDROXY-AD' non-polymer 72 48 M
NDT . '2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1' non-polymer 34 21 M
NEB . '2-DEOXY-D-STREPTAMINE ' non-polymer 26 11 M
NEC . 'ADENOSIN ' non-polymer 38 22 M
NED . '2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUC' D-pyranose 28 12 M
NEN . '1-ETHYL-PYRROLIDINE-2,5-DIONE ' non-polymer 18 9 M
NEO . 'NEOPTERIN ' non-polymer 29 18 M
NEP . 'N1-PHOSPHONOHISTIDINE ' L-peptide 22 15 M
NET . 'TETRAETHYLAMMONIUM ION ' non-polymer 29 9 M
NEV . 'NEVIRAPINE ' non-polymer 34 20 M
NF . 'N,N"-(3,7-DIAZANONYLENE)-BIS-NAPHTHA' non-polymer 69 39 M
NFA . 'PHENYLALANINE AMIDE ' non-polymer 24 12 M
NFP . '3-AMINO-5-PHENYLPENTANE ' non-polymer 29 12 M
NGA . 'N-ACETYL-D-GALACTOSAMINE ' D-pyranose 30 15 M
NGL . 'ACETYLGALACTOSAMINE-4-SULFATE ' D-pyranose 33 19 M
NGS . 'N-ACETYL-D-GLUCOSAMINE-6-SULFATE GRO' D-pyranose 33 19 M
NGU . 'U-58872, HYDROXY DERIVATIVE OF NOGAL' non-polymer 106 57 M
NHD . 'NICOTINAMIDE PURIN-6-OL-DINUCLEOTIDE' non-polymer 69 44 M
NHM . 'S-(2-OXO)PENTADECYLCOA ' non-polymer 124 64 M
NHP . '4-(2-AMINOPHENYLTHIO)-BUTYLPHOSPHONI' non-polymer 30 16 M
NHR . '2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLI' non-polymer 54 35 M
NHS . '10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID ' non-polymer 54 35 M
NI1 . 'NICKEL ION, 1 WATER COORDINATED ' non-polymer 4 2 M
NI2 . 'NICKEL (II) ION, 2 WATERS COORDINATE' non-polymer 7 3 M
NIC . 'NITROISOCITRIC ACID ' non-polymer 17 13 M
NIO . 'NICOTINIC ACID ' non-polymer 13 9 M
NIP . '4-HYDROXY-5-IODO-3-NITROPHENYLACETYL' non-polymer 39 23 M
NIT . '4-NITROANILINE ' non-polymer 16 10 M
NIU . '6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PH' non-polymer 44 22 .
NIV . 'NEVIRAPINE ' non-polymer 34 20 .
NLP . '(1-AMINO-PENTYL)-PHOSPHONIC ACID ' non-polymer 22 10 M
NMA . 'N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXY' non-polymer 38 22 M
NMB . '2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENO' non-polymer 75 41 M
NMC . 'N-CYCLOPROPYLMETHYL GLYCINE ' L-peptide 19 9 M
NMQ . 'N-METHYL O-NITROPHENYL AMINOETHYLDIP' non-polymer 37 26 M
NMX . 'NITROMETHYLDETHIA COENZYME A ' non-polymer 84 51 M
NNO . '6-HYDROXYISONICOTINIC ACID N-OXIDE ' non-polymer 15 11 M
NO1 . 'NITROGEN OXIDE ' non-polymer 2 2 M
NOA . 'NAPHTHYLOXYACETIC ACID ' non-polymer 24 15 M
NOD . 'N-ETHYLHYDROXY-DOXORUBICIN ' non-polymer 75 42 .
NOJ . '1-DEOXYNOJIRIMYCIN ' non-polymer 24 11 M
NON . 'METHYL NONANOATE (ESTER) ' non-polymer 32 12 M
NOP . 'PYRIDOXAL-5"-PHOSPHATE-N-OXIDE ' non-polymer 25 17 M
NOR . 'CYCLOHEXYL-NORSTATINE ' non-polymer 42 17 M
NOS . 'INOSINE ' non-polymer 31 19 M
NOV . 'NOVOBIOCIN ' non-polymer 80 44 M
NOX . 'N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIP' non-polymer 49 24 M
N4H . '4-HYDROXY-3-NITROPHENYLACETYL-EPSILO' non-polymer 39 22 M
NP3 . '1-[2-DEOXY-RIBOFURANOSYL]-1H-[3-NITR' DNA 31 20 M
NPA . '2-(4-HYDROXY-3-NITROPHENYL)ACETIC AC' non-polymer 20 14 M
NPC . '4-HYDROXY-3-NITROPHENYLACETYL-EPSILO' non-polymer 39 22 M
NPE . '5-(PARA-NITROPHENYL PHOSPHONATE)-PEN' non-polymer 32 20 M
NPH . 'CYSTEINE-METHYLENE-CARBAMOYL-1,10-PH' L-peptide 40 25 M
NPI . '2-AMINOPIMELIC ACID ' non-polymer 23 12 M
NPL . 'N-METHYL-4-DEOXY-4-AMINO-PYRIDOXAL-5' non-polymer 31 17 M
NPN . 'N-PROPYL ISOCYANIDE ' non-polymer 12 5 M
NPO . 'P-NITROPHENOL ' non-polymer 15 10 M
NPP . 'N-(2-AMINO-ETHYL)-4,6-DINITRO-N"-(2,' non-polymer 55 28 M
NPT . 'NEOPENTYLAMINE ' non-polymer 19 6 M
NPY . 'NAPHTHYL GROUP ' non-polymer 17 10 M
NS1 . 'DIHYDRO-NEUROSPORENE ' non-polymer 102 40 M
NS5 . 'DIHYDRO-NEUROSPORENE ' non-polymer 102 40 M
NSA . '2,2-DICHLORO-N-PHENYL-ACETAMIDE ' non-polymer 19 12 M
NTA . 'NITRILOTRIACETIC ACID ' non-polymer 19 13 M
NTB . 'TERTIARY-BUTYLAMINO GROUP ' non-polymer 15 5 M
NTC . '2-HYDROXY-2-NITROMETHYL SUCCINIC ACI' non-polymer 18 13 M
NTM . 'QUINOLINIC ACID ' non-polymer 15 12 M
NTP . 'HEPARIN PENTASACCHARIDE ' non-polymer 151 100 M
NTS . 'NAPHTHALENE TRISULFONATE ' non-polymer 27 22 M
NTZ . 'NOJIRIMYCINE TETRAZOLE ' non-polymer 24 14 M
NU1 . '8-HYDROXY-2-METHYL-3-HYDRO-QUINAZOLI' non-polymer 21 13 M
NVA . 'NORVALINE ' L-peptide 18 8 M
NVI . '1-VINYLIMIDAZOLE ' non-polymer 14 7 M
O2 . 'OXYGEN MOLECULE ' non-polymer 2 2 M
O4M . 'MANGANESE TETRAHYDRATE ION ' non-polymer 13 5 M
OAP . '4-(S)-[(1-OXO-7-PHENYLHEPTYL)AMINO]-' non-polymer 72 36 M
OAR . 'N-(4-AMINO-5-HYDROXY-PENTYL)-GUANIDI' non-polymer 27 11 M
OBN . 'OUABAIN ' non-polymer 85 41 M
OC1 . 'CALCIUM ION, 1 WATER COORDINATED ' non-polymer 4 2 M
OC2 . 'CALCIUM ION, 2 WATERS COORDINATED ' non-polymer 7 3 M
OC4 . 'CALCIUM ION, 4 WATERS COORDINATED ' non-polymer 13 5 M
OC5 . 'CALCIUM ION, 5 WATERS COORDINATED ' non-polymer 16 6 M
OC6 . 'CALCIUM ION, 6 WATERS COORDINATED ' non-polymer 19 7 M
OC7 . 'CALCIUM ION, 7 WATERS COORDINATED ' non-polymer 22 8 M
OCL . 'COBALT ION, 1 WATER COORDINATED ' non-polymer 4 2 M
OCM . 'COBALT ION, 3 WATERS COORDINATED ' non-polymer 10 4 M
OCN . 'COBALT ION, 2 WATERS COORDINATED ' non-polymer 7 3 M
OCO . 'COBALT ION,6 WATERS COORDINATED ' non-polymer 19 7 M
OCP . 'OCTYL-PHOSPHINIC ACID 1,2-BIS-OCTYLC' non-polymer 97 39 M
OCT . 'N-OCTANE ' non-polymer 26 8 M
OCY . 'HYDROXYETHYLCYSTEINE ' L-peptide 20 10 M
ODS . '4-METHYLPIPERAZIN-1-YL CARBONYL GROU' non-polymer 20 9 M
OET . 'ETHYL GROUP ' non-polymer 7 2 M
OF1 . 'FERROUS ION, 1 WATER COORDINATED ' non-polymer 4 2 M
OFO . 'HYDROXY DIIRON-OXO MOIETY ' non-polymer 5 4 M
OHE . 'HYDROXYETHYL GROUP ' non-polymer 8 3 M
OHO . 'CYCLOHEXANE AMINOCARBOXYLIC ACID ' non-polymer 22 10 M
OHT . '4-HYDROXYTAMOXIFEN ' non-polymer 58 29 M
OIC . 'OCTAHYDROINDOLE-2-CARBOXYLIC ACID ' L-peptide 26 12 M
OIP . '2"-DEOXY-INOSINIC ACID ' DNA 33 22 M
OLE . '2-HYDROXY-4-METHYL-PENTANOIC ACID ' non-polymer 20 9 M
OLI . 'OLEIC ACID ' non-polymer 53 20 M
OLO . 'OLOMOUCINE ' non-polymer 40 22 M
OMD . '2-(3,6-DIHYDROXYPHENYL)ACETIC ACID ' non-polymer 19 12 M
OMP . 'OROTIDINE-5"-MONOPHOSPHATE ' RNA 34 24 M
OMT . 'S-DIOXYMETHIONINE ' L-peptide 21 11 M
ONL . '5-OXO-L-NORLEUCINE ' L-peptide 20 10 M
ONP . 'O-NITROPHENYL AMINOETHYLDIPHOSPHATE ' non-polymer 34 25 M
OPG . 'OXIRANPSEUDOGLUCOSE ' non-polymer 24 12 M
OPH . '2-HYDROXY-3-PHENYL-PROPIONIC ACID ME' non-polymer 25 13 M
OPR . 'C-(3-OXOPROPYL)ARGININE ' non-polymer 33 15 M
ORO . 'OROTIC ACID ' non-polymer 14 11 M
ORP . '2-DEOXY-5-PHOSPHONO-RIBOSE ' non-polymer 22 13 M
OSS . '6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHY' non-polymer 40 18 M
OTB . 'TERTIARY-BUTOXYFORMIC ACID ' non-polymer 17 8 M
OTE . '2-{2-[2-(2-OCTYLOXY-ETHOXY)-ETHOXYL]' non-polymer 55 21 M
OTG . 'ORTHO-TOLUOYLGLUCOSAMINE ' D-pyranose 40 21 M
OVA . '3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[' non-polymer 47 21 M
OXA . 'OXYDIMETHYLENE GROUP ' non-polymer 7 3 M
OXE . 'ORTHO-XYLENE ' non-polymer 18 8 M
OXL . 'OXALATE ION ' non-polymer 6 6 M
OXP . '2-OXO-3-PENTENOIC ACID ' non-polymer 13 8 M
OXS . '2-OXALOSUCCINIC ACID ' non-polymer 16 13 M
P24 . '1-(AMINOETHYL)AMINO-4-AMINOBUTANE ' non-polymer 26 9 M
P28 . '3",5"-DINITRO-N-ACETYL-L-THYRONINE ' non-polymer 43 29 M
P3M . '1-3 SUGAR RING OF PENTAMANNOSYL 6-PH' non-polymer 69 38 M
P4C . 'O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL ' non-polymer 50 22 M
P4P . 'TETRAPHENYLPHOSPHONIUM ' non-polymer 45 25 M
P5P . 'RIBOSIDE-5"-MONOPHOSPHAT ' non-polymer 33 22 M
PA1 . 'PAROMOMYCIN (RING 1) ' D-pyranose 25 12 M
PA2 . 'PAROMOMYCIN (RING 2) ' non-polymer 24 10 M
PA3 . 'PAROMOMYCIN (RING 3) ' non-polymer 18 8 M
PA4 . 'PAROMOMYCIN (RING 4) ' non-polymer 26 12 M
PAA . '(N-METHYLPYRIDYL)ACETIC ACID ' non-polymer 20 11 M
PAB . '4-AMINOBENZOIC ACID ' non-polymer 16 10 M
PAC . '2-PHENYLACETIC ACID ' non-polymer 17 10 M
PAD . '5-BETA-D-RIBOFURANOSYLPICOLINAMIDE A' non-polymer 70 44 M
PAG . '2-PHOSPHO-D-GLYCERIC ACID ' non-polymer 15 11 M
PAH . 'PHOSPHONOACETOHYDROXAMIC ACID ' non-polymer 13 9 M
PAL . 'N-(PHOSPHONACETYL)-L-ASPARTIC ACID ' non-polymer 22 16 M
PAO . 'N-(PHOSPHONOACETYL)-L-ORNITHINE ' L-peptide 28 16 M
PAP . '3"-PHOSPHATE-ADENOSINE-5"-DIPHOSPHAT' non-polymer 42 31 M
PAQ . '2-OXY-4-HYDROXY-5-(2-HYDRAZINOPYRIDI' L-peptide 37 22 M
PBA . 'PHENYLETHANE BORONIC ACID ' non-polymer 22 11 M
PBB . 'S-(4-BROMOBENZYL)CYSTEINE ' L-peptide 26 15 M
PBM . 'TRIMETHYL LEAD ION ' non-polymer 13 4 M
PBN . '4-PHENYLBUTYLAMINE ' non-polymer 26 11 M
PBP . '1-(4-BROMO-PHENYL)-ETHANONE ' non-polymer 17 10 M
PBZ . 'P-AMINO BENZAMIDINE ' non-polymer 20 10 M
PC . 'PHOSPHOCHOLINE ' non-polymer 24 11 M
PC2 . 'DI-STEAROYL-3-SN-PHOSPHATIDYLCHOLINE' non-polymer 142 54 M
PCB . '4,4"-BIS([H]METHYLSULFONYL)-2,2",5,5' non-polymer 34 24 M
PCD . 'MOLYBDOPTERIN CYTOSINE DINUCLEOTIDE ' non-polymer 74 48 M
PCG . 'CYCLIC GUANOSINE MONOPHOSPHATE ' non-polymer 34 23 M
PCL . 'PLATINUM(II) DI-CHLORIDE ' non-polymer 3 3 M
PCM . '1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUC' non-polymer 85 43 M
PCP . '1-ALPHA-PYROPHOSPHORYL-2-ALPHA,3-ALP' non-polymer 32 22 M
PCR . 'P-CRESOL ' non-polymer 16 8 M
PCU . 'CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PO' non-polymer 89 53 M
PD1 . '1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHE' non-polymer 79 38 .
PDA . '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX' non-polymer 35 21 M
PDC . 'PYRIDINE-2,6-DICARBOXYLIC ACID ' non-polymer 15 12 M
PDO . '1,3-PROPANDIOL ' non-polymer 13 5 M
PDP . 'PYRIDOXAL-5"-DIPHOSPHATE ' non-polymer 28 20 M
PDT . '1,3-PROPANEDITHIOL ' non-polymer 13 5 M
PDU . '5(1-PROPYNYL)-2"-DEOXYURIDINE-5-MONO' DNA 40 23 M
PE2 . '9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-' non-polymer 33 18 M
PEA . '2-PHENYLETHYLAMINE ' non-polymer 21 9 M
PEB . 'PHYCOERYTHROBILIN ' non-polymer 81 43 M
PEC . 'S,S-PENTYLTHIOCYSTEINE ' L-peptide 29 13 M
PEE . '2-HEXADEC-11-ENYLO ' non-polymer 124 49 M
PEG . 'DI(HYDROXYETHYL)ETHER ' non-polymer 17 7 M
PEO . 'HYDROGEN PEROXIDE ' non-polymer 4 2 M
PEP . '2-PHOSPHOPYRUVIC ACID ' non-polymer 14 10 M
PET . '1,5-DI(4-AMIDINOPHENOXY)-3-OXA-PENTA' non-polymer 47 25 M
PFB . '2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL ' non-polymer 16 13 M
PFG . '10-PARPARGYL-5,8-DIDEAZAFOLATE-4-GLU' non-polymer 101 62 M
PFM . '1-AMINO-7-(2-METHYL-3-OXIDO-5-((PHOS' non-polymer 41 25 M
PFZ . '1-(N-IMIDAZOLYL)-2-HYDROXY-2-(2,3-DI' non-polymer 44 22 M
PG4 . 'TETRAETHYLENE GLYCOL ' non-polymer 31 13 M
PG5 . '1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ET' non-polymer 30 12 M
PG6 . '1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METH' non-polymer 44 18 M
PGC . 'O-PHOSPHOGLYCOLOHYDROXAMATE ' non-polymer 14 10 M
PGD . '2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,' non-polymer 69 47 M
PGE . 'TRIETHYLENE GLYCOL ' non-polymer 24 10 M
PGL . 'AMINOMETHYLENEPHOSPHINIC ACID ' non-polymer 11 5 M
PGO . '1,2-PROPANEDIOL ' non-polymer 13 5 M
PGP . 'GUANOSINE-3",5"-DIPHOSPHATE ' RNA 39 28 M
PGS . 'GUANOSINE-5"-MONOPHOSPHAT ' non-polymer 38 27 M
PGU . '4-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX' non-polymer 40 25 M
PGY . 'PHENYLGLYCINE ' L-peptide 19 11 M
PH1 . '1,2-[DI-2,6,10,14-TETRAMETHYL-HEXADE' non-polymer 133 45 M
PH2 . '2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-' non-polymer 23 14 M
PHA . 'PHENYLALANINAL ' non-polymer 22 11 M
PHC . 'N-METHYL-N-(METHYLBENZYL)FORMAMIDE ' non-polymer 25 12 M
PHD . 'ASPARTYL PHOSPHATE ' L-peptide 18 13 M
PHG . 'PHENYLMERCURY ' non-polymer 12 7 M
PHI . 'IODO-PHENYLALANINE ' L-peptide 22 13 M
PHL . 'L-PHENYLALANINOL ' non-polymer 24 11 M
PHM . 'PHENYLALANYLMETHANE ' non-polymer 25 12 M
PHN . '1,10-PHENANTHROLINE ' non-polymer 22 14 M
PHP . '(2-PHENYL-1-CARBOBENZYL-OXYVALYL-AMI' non-polymer 105 55 M
PHT . 'PHTHALIC ACID ' non-polymer 16 12 M
PHY . '1(S)-AMINOETHYL-(2-CARBOXYPROPYL)PHO' non-polymer 28 16 M
PI . 'HYDROGENPHOSPHATE ION ' non-polymer 6 5 M
PI1 . '1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-' non-polymer 102 49 M
PI2 . '2-{11-[1-HYDROXY-2-(3-METHYL-BUTYLAM' non-polymer 68 32 M
PI3 . '11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO' non-polymer 68 31 M
PI4 . '1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-' non-polymer 82 39 M
PI5 . 'N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6' non-polymer 102 49 M
PI6 . '[1-BENZYL-3-(8-SEC-BUTYL-7,10-DIOXO-' non-polymer 91 43 M
PI7 . 'N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6' non-polymer 101 48 M
PID . 'PERIDININ ' non-polymer 96 46 M
PIG . '2-[2-(2-HYDROXY-ETHOXY)-ETHOXY]-ETHA' non-polymer 24 10 M
PIM . '4-PHENYL-1H-IMIDAZOLE ' non-polymer 19 11 M
PIN . 'PIPERAZINE-N,N"-BIS(2-ETHANESULFONIC' non-polymer 34 18 M
PIP . 'PIPERIDINE ' non-polymer 17 6 M
PIR . '2-(4-AMINO-PHENYL)-5-HYDROXYMETHYL-P' non-polymer 32 16 M
PIV . 'PIVALIC ACID ' non-polymer 16 7 M
PKF . 'CARBOBENZOXY-PRO-LYS-PHE-Y(PO2)-ALA-' non-polymer 103 52 M
PL1 . 'COBALT (III)-DEGLYCOPEPLEOMYCIN ' non-polymer 148 80 M
PLA . '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX' non-polymer 40 25 M
PLC . 'DIUNDECYL PHOSPHATIDYL CHOLINE ' non-polymer 106 42 M
PLE . 'LEUCINE PHOSPHINIC ACID ' non-polymer 23 9 M
PLG . 'N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOS' non-polymer 32 20 M
PLH . 'METHYLAMINO-PHENYLALANYL-LEUCYL-HYDR' non-polymer 52 25 M
PLS . '[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYME' non-polymer 35 22 M
PLT . '[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYME' non-polymer 47 30 M
PLU . 'LEUCINE PHOSPHONIC ACID ' non-polymer 22 10 M
PLY . 'PALMITOYL ' non-polymer 48 17 M
PMA . 'PYROMELLITIC ACID ' non-polymer 20 18 M
PMB . 'PARA-MERCURY-BENZENESULFONIC ACID ' non-polymer 15 11 M
PME . 'N-L-ALPHA-ASPARTYL L-PHENYLALANINE 1' non-polymer 38 21 M
PMS . 'BENZYLSULFINIC ACID ' non-polymer 18 10 M
PMY . 'AGLYCON OF PEPLOMYCIN ' non-polymer 144 77 M
PNA . '4"-NITROPHENYL-ALPHA-D-MANNOPYRANOSI' D-pyranose 36 21 M
PNB . '4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYC' non-polymer 40 24 M
PNC . 'PARA-NITROBENZYL GLUTARYL GLYCINIC A' non-polymer 39 23 M
PNG . '4"-NITROPHENYL-ALPHA-D-GLUCOPYRANOSI' D-pyranose 36 21 M
PNL . 'PROPANAL ' non-polymer 10 4 M
PNO . 'P-METHYL AMINOPHOSPHINIC ACID ' non-polymer 11 5 M
PNP . 'METHYL-PHOSPHONIC ACID MONO-(4-NITRO' non-polymer 21 14 M
PNQ . 'P-NITROPHENYL AMINOETHYLDIPHOSPHATE ' non-polymer 34 25 M
PNT . '1,3-BIS(4-AMIDINOPHENOXY)PENTANE ' non-polymer 49 25 M
POB . '2-[(1-AMINO-ETHYL)-PHOSPHATE-PHOSPHI' non-polymer 29 17 M
POC . 'PHOSPHOCHOLINE ' non-polymer 24 11 M
POL . 'N-PROPANOL ' non-polymer 12 4 M
POM . 'CIS-5-METHYL-4-OXOPROLINE ' L-peptide 18 10 M
POR . 'PORPHYRIN FE(III) ' non-polymer 37 25 .
POS . '1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]' non-polymer 70 38 M
PP1 . '1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,' non-polymer 40 21 M
PP4 . '(2S)-[1-((N-FORMYL)-L-VALYL)AMINO-2-' non-polymer 70 38 M
PP5 . '(2S)-[1-((N-(NAPHTHALENEACETYL))-L-V' non-polymer 70 38 M
PP6 . 'METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)' non-polymer 71 39 M
PP7 . 'CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-MET' non-polymer 90 44 M
PP8 . '2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-VA' non-polymer 89 43 M
PP9 . 'PROTOPORPHYRIN IX ' non-polymer 74 42 M
PPB . '1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-P' non-polymer 59 32 M
PPC . '5-PHOSPHORIBOSYL-1-(BETA-METHYLENE) ' non-polymer 32 22 M
PPD . '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX' non-polymer 37 24 M
PPE . '4-[(1,3-DICARBOXY-PROPYLAMINO)-METHY' non-polymer 41 25 M
PPG . '4-(2-AMINO-ETHOXY)-2-[(3-HYDROXY-2-M' non-polymer 45 26 M
PPH . 'PHENYLALANINE PHOSPHINIC ACID ' non-polymer 23 12 M
PPI . 'PROPANOIC ACID ' non-polymer 10 5 M
PPL . 'PIPERIDINE-2-CARBOXYLIC ACID TERT-BU' non-polymer 33 13 M
PPM . 'PHOSPHONOMETHYL GROUP ' non-polymer 7 5 M
PPN . 'PARA-NITROPHENYLALANINE ' L-peptide 24 15 M
PPO . '3H-PYRAZOLO[4,3-D]PYRIMIDIN-7-OL ' non-polymer 14 10 M
PPP . '3-PHENYL-1,2-PROPANDIOL ' non-polymer 23 11 M
PPS . '3"-PHOSPHATE-ADENOSINE-5"-PHOSPHATE ' non-polymer 42 31 M
PPT . '3-(P-TOLYL)PROPIONIC ACID ' non-polymer 23 12 M
PPX . '[PHENYLALANINYL-PROLINYL]-[2-(PYRIDI' non-polymer 55 28 M
PPY . '3-PHENYLPYRUVIC ACID ' non-polymer 19 12 M
PQN . 'PHYLLOQUINONE ' non-polymer 79 33 M
PQQ . 'PYRROLOQUINOLINE QUINONE ' non-polymer 27 24 M
PR3 . 'S,S-PROPYLTHIOCYSTEINE ' non-polymer 23 10 M
PRA . '3-PHENYLPROPYLAMINE ' non-polymer 24 10 M
PRB . '13-ACETYLPHORBOL ' non-polymer 59 29 .
PRE . 'PREPHENIC ACID ' non-polymer 24 16 M
PRH . '6-HYDROXY-1,6-DIHYDRO PURINE NUCLEOS' non-polymer 34 19 M
PRL . 'PROFLAVIN ' non-polymer 27 16 M
PRP . 'ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC A' non-polymer 30 22 M
PRR . '3-(METHYL-PYRIDINIUM)ALANINE ' L-peptide 25 13 M
PRS . 'THIOPROLINE ' L-peptide 14 8 M
PSA . '3-HYDROXY-4-AMINO-5-PHENYLPENTANOIC ' non-polymer 29 15 M
PSE . 'O-PHOSPHOETHANOLAMINE ' non-polymer 18 10 M
PSF . '1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERI' non-polymer 62 30 M
PSI . '2-(2-{5-[2-(2-AMINO-PROPIONYLAMINO)-' non-polymer 88 41 M
PSO . '4"-HYDROXYMETHYL-4,5",8-TRIMETHYLPSO' non-polymer 33 19 M
PSS . 'ETHYLAMINOBENZYLMETHYLCARBONYL GROUP' non-polymer 27 13 M
PST . 'THYMIDINE-5"-THIOPHOSPHATE ' non-polymer 34 21 M
PT2 . '1,10-PHENANTHROLINE-PLATINUM(II)ETHY' non-polymer 33 19 M
PTA . '[(1-AMINO-3-METHYL-BUTYL)-HYDROXY-PH' non-polymer 27 13 M
PTE . 'TUNGSTOPTERIN COFACTOR ' non-polymer 79 52 M
PTH . 'CE1-METHYLENE-HYDROXY-PHOSPHOTYROSIN' L-peptide 30 19 M
PTN . 'PLATINUM TRIAMINE ION ' non-polymer 13 4 M
PTO . 'PSEUDOTROPINE ' non-polymer 25 10 M
PTP . 'THYMIDINE-3",5"-DIPHOSPHATE ' non-polymer 37 25 M
PTS . '(2,3-B)THIOPYRAN-2-SULFON ' non-polymer 29 17 M
PTT . 'TUNGSTOPTERIN ' non-polymer 73 52 M
PUA . 'ADENYLATE-3"-PHOSPHATE-[[2"-DEOXY-UR' non-polymer 71 50 M
PUB . 'PHYCOUROBILIN ' non-polymer 83 43 M
PUR . 'PURINE RIBOSIDE ' non-polymer 31 18 M
PUT . '1,4-DIAMINOBUTANE ' non-polymer 18 6 M
PVA . '1-AMINO-2-METHYL-PROPYLPHOSPHONIC AC' non-polymer 19 9 M
PVB . 'PURVALANOL ' non-polymer 54 30 M
PVL . 'PYRUVOYL GROUP ' non-polymer 8 5 M
PXA . '2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-' non-polymer 33 22 M
PXF . '2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-' non-polymer 34 23 M
PXG . '3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZ' non-polymer 39 25 M
PXY . 'PARA-XYLENE ' non-polymer 18 8 M
PY2 . '3-(MERCAPTOMETHYLENE)PYRIDINE ' non-polymer 15 8 M
PYA . '3-(1,10-PHENANTHROL-2-YL)-L-ALANINE ' L-peptide 32 20 M
PYM . 'PYRUVAMIDE ' non-polymer 11 6 M
PYS . '2-PYRIDINETHIOL ' non-polymer 12 7 M
PYX . 'S-[S-THIOPYRIDOXAMINYL]CYSTEINE ' L-peptide 35 19 M
PYZ . '4-IODOPYRAZOLE ' non-polymer 9 6 M
PZQ . 'PRAZIQUANTEL ' non-polymer 47 23 M
Q82 . '[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA ' non-polymer 82 44 M
QNC . '2-CARBONYLQUINOLINE ' non-polymer 19 12 M
QND . 'QUINALDIC ACID ' non-polymer 19 13 M
QSI . '5"-O-[N-(L-GLUTAMINYL)-SULFAMOYL]ADE' non-polymer 54 32 M
QUE . '3,5,7,3",4"-PENTAHYDROXYFLAVONE ' non-polymer 32 22 M
QUI . '2-CARBOXYQUINOXALINE ' non-polymer 18 13 M
QUO . '2-AMINO-7-DEAZA-(2",3"-DIHYDROXY-C ' RNA 57 33 M
R . '2"-DEOXY-N6-(R)STYRENE OXIDE ADENOSI' DNA 51 31 M
R12 . '9-(4-HYDROXY-2,6-DIMETHYL-PHENYL)-3,' non-polymer 45 22 M
R13 . '3-METHYL-7-(5,5,8,8-TETRAMETHYL-5,6,' non-polymer 54 25 M
R1P . 'RIBOSE-1-PHOSPHATE ' non-polymer 23 14 M
R56 . '5-OXO-6-PHENYLMETHANESULFONYLAMINO-H' non-polymer 59 31 M
RA2 . '1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL' non-polymer 50 25 M
RAD . 'C49-METHYL RAPAMYCIN ' non-polymer 147 66 M
RAI . '1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5"' non-polymer 40 23 M
RAL . 'RALOXIFENE ' non-polymer 61 34 M
RAP . 'RAPAMYCIN IMMUNOSUPPRESSANT DRUG ' non-polymer 144 65 .
RBF . 'RIBOFLAVINE ' non-polymer 47 27 M
RBU . 'BIS(2,2"-BIPYRIDINE)-2-IMIDAZOL ' non-polymer 50 30 .
RCO . 'RESORCINOL ' non-polymer 14 8 M
RDC . 'RADICICOL ' non-polymer 42 25 M
RE9 . '6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIME' non-polymer 49 22 .
RFL . '8-DEMETHYL-8-DIMETHYLAMINO-FLAVIN-AD' non-polymer 89 55 M
RG1 . 'RHODOPIN GLUCOSIDE ' non-polymer 118 52 M
RGS . '4N-MALONYL-CYSTEINYL-2,4-DIAMINOBUTY' non-polymer 68 40 M
RHA . '6-DEOXY-MANNOSE-1'-PHOSPHATE ' D-pyranose 26 15 M
RHD . 'RHODIUM HEXAMINE ION ' non-polymer 25 7 M
RHS . '3-(CARBOXYAMIDE(2-CARBOXYAMIDE-2-TER' non-polymer 43 17 M
RIA . '2"-O-[(5"-PHOSPHO)RIBOSYL]ADENOSINE-' RNA 55 36 M
RIC . 'MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-' non-polymer 41 24 M
RIN . '3-AMINO-AZACYCLOTRIDECAN-2-ONE ' non-polymer 39 15 M
RIT . 'RITONAVIR ' non-polymer 98 50 M
RMN . '(R)-MANDELIC ACID ' non-polymer 18 11 M
RNG . '(6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2' non-polymer 31 16 M
RO2 . '3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H' non-polymer 55 32 M
RO4 . '[[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-' non-polymer 63 28 M
RON . 'NORVALINE ' L-peptide 18 8 M
RPD . '5"-PHOSPHAT ' RNA 49 30 M
RPH . '6-HYDROXO-OCTAHYDRO-INDOLE-2-CARBALD' non-polymer 27 12 M
RPL . '5"-PHOSPHAT ' RNA 49 30 M
RPX . 'C16-ETHOXY-RAPAMYCIN,IMMUNOSUPPRESSA' non-polymer 143 66 .
RRS . 'N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-' non-polymer 69 33 M
RS1 . '4-[4-(4-CHLORO-PHENOXY)-BENZENESULFO' non-polymer 48 28 M
RS2 . 'N-HYDROXY-2-[4-(4-PHENOXY-BENZENESUL' non-polymer 48 27 M
RS7 . '3-(2-OCTYLPHENYL)PROPANOIC ACID ' non-polymer 44 19 M
RSS . '5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO' non-polymer 66 32 M
RUB . 'RIBULOSE-1,5-DIPHOSPHATE ' non-polymer 26 18 M
RUN . '2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLO' non-polymer 93 47 M
RWJ . '[1-(BENZOTHIAZOLE-2-CARBONYL)-4-GUAN' non-polymer 52 27 M
S27 . 'N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-' non-polymer 53 26 M
S4U . '4-THIOURIDINE-5"-PHOSPHATE ' non-polymer 32 21 M
S57 . '1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEX' non-polymer 42 21 M
S58 . '1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHY' non-polymer 37 26 M
S5H . '5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCI' non-polymer 67 30 M
S80 . 'N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-IS' non-polymer 66 29 .
SAA . '(S)-ATROLACTIC ACID ' non-polymer 21 12 M
SAB . '4-SULFONAMIDE-[1-(4-AMINOBUTANE)]BEN' non-polymer 35 18 M
SAD . 'BETA-METHYLENE-SELENAZOLE-4-CARBOXYA' non-polymer 68 43 M
SAE . 'SELENAZOLE-4-CARBOXYAMIDE-ADENINE DI' non-polymer 68 43 M
SAL . '2-HYDROXYBENZOIC ACID ' non-polymer 15 10 M
SAN . 'SULFANILAMIDE ' non-polymer 19 11 M
SAP . 'MONOTHIOPHOSPHAT ' non-polymer 45 31 M
SAS . '2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)S' non-polymer 41 28 M
SB1 . '(21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2' non-polymer 70 31 M
SB2 . '4-[5-(4-FLUORO-PHENYL)-2-(4-METHANES' non-polymer 43 27 M
SB3 . '1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHY' non-polymer 68 33 M
SB4 . '4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)' non-polymer 44 25 M
SB5 . '4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL' non-polymer 39 23 M
SB6 . '4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLME' non-polymer 38 22 M
SBA . 'CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCI' non-polymer 65 29 M
SBD . 'D-NAPHTHYL-1-ACETAMIDO BORONIC ACID ' D-peptide 47 26 M
SBI . 'SORBINIL ' non-polymer 26 17 M
SBL . 'L-NAPHTHYL-1-ACETAMIDO BORONIC ACID ' L-peptide 47 26 M
SBT . '2-BUTANOL ' non-polymer 15 5 M
SBU . 'SEC-BUTYL GROUP ' non-polymer 13 4 M
SBX . '1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,' non-polymer 74 33 M
SC4 . '1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHY' non-polymer 44 27 M
SCA . 'SUCCINYL-COENZYME A ' non-polymer 90 55 M
SCC . 'THIOETHYL GROUP ' non-polymer 8 3 M
SCD . 'SUCCINYL(CARBADETHIA)-COENZYME A ' non-polymer 92 55 M
SCH . 'S-METHYL THIOCYSTEINE GROUP ' L-peptide 17 9 M
SCI . 'L-THIOCITRULLINE ' non-polymer 24 12 M
SCP . '[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYME' non-polymer 36 22 M
SCR . 'SUCROSE OCTASULFATE ' D-pyranose 69 55 M
SCS . 'S,S-ETHYLTHIOCYSTEINE ' non-polymer 20 9 M
SD8 . '2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIP' non-polymer 46 26 .
SDK . '1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]' non-polymer 84 42 M
SDZ . '1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY' non-polymer 62 29 M
SE4 . 'SELENATE ION ' non-polymer 5 5 M
SEA . 'THIOETHYLAMINE ' non-polymer 11 4 M
SEB . 'O-BENZYLSULFONYL-SERINE ' L-peptide 29 17 M
SEC . '2-AMINO-3-SELENINO-PROPIONIC ACID ' L-peptide 15 9 M
SEG . 'HYDROXYALANINE ' L-peptide 13 7 M
SEM . '3-AMINO-4-OXYBENZYL-2-BUTANONE ' non-polymer 29 14 M
SEO . '2-MERCAPTOETHANOL ' non-polymer 10 4 M
SES . '2-AMINO-4-BUTYL-5-PROPYLSELENAZOLE ' non-polymer 31 13 M
SET . 'AMINOSERINE ' non-polymer 15 7 M
SEU . 'S-ETHYLISOTHIOUREA ' non-polymer 14 6 M
SFG . 'ADENOSYL-ORNITHINE ' L-peptide 49 27 M
SFN . 'SULFONATE GROUP ' non-polymer 4 4 M
SFO . 'SULFO GROUP ' non-polymer 5 4 M
SGA . 'O3-SULFONYLGALACTOSE ' D-pyranose 27 16 M
SGC . '4-DEOXY-4-THIO-BETA-D-GLUCOPYRANOSE ' D-pyranose 24 12 M
SGL . '1-HYDROXY-1-THIO-GLYCEROL ' non-polymer 15 7 M
SGM . 'MONOTHIOGLYCEROL ' non-polymer 14 6 M
SGP . 'GUANOSINE-2",3"-CYCLOPHOSPHOROTHIOAT' non-polymer 35 23 M
SHA . 'SALICYLHYDROXAMIC ACID ' non-polymer 18 11 M
SHC . 'S-HEXYLCYSTEINE ' non-polymer 31 13 M
SHH . 'OCTANEDIOIC ACID HYDROXYAMIDE PHENYL' non-polymer 39 19 M
SHP . '(4-HYDROXYMALTOSEPHENYL)GLYCINE ' D-pyranose 62 34 M
SIF . '3-TRIMETHYLSILYLSUCCINIC ACID ' non-polymer 24 12 M
SIG . 'STIGMATELLIN ' non-polymer 77 35 M
SIH . 'PROGESTERONE-11-ALPHA-OL-HEMISUCCINA' non-polymer 64 31 .
SKD . '2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL' non-polymer 36 20 M
SLE . '2-(THIOMETHYLENE)-4-METHYLPENTANOIC ' non-polymer 23 10 M
SLZ . 'L-THIALYSINE ' L-peptide 21 10 M
SMA . 'STIGMATELLIN A ' non-polymer 79 37 M
SMC . 'S-METHYLCYSTEINE ' L-peptide 16 8 M
SME . 'METHIONINE SULFOXIDE ' L-peptide 20 10 M
SMN . '(S)-MANDELIC ACID ' non-polymer 18 11 M
SN6 . '1-METHYL-4-[4-[4-(4-(1-METHYLQUINOLI' non-polymer 62 35 M
SN7 . '4-[4-[2-AMINO-4-[4,6-(N-METHYLQUINOL' non-polymer 66 37 M
SNC . 'S-NITROSO-CYSTEINE ' L-peptide 14 9 M
SNN . '3-AMINOSUCCINIMIDE ' non-polymer 14 8 M
SOA . 'ISATOIC ANHYDRIDE ' non-polymer 18 9 M
SOC . 'DIOXYSELENOCYSTEINE ' L-peptide 14 9 M
SOM . 'METHYL PHOSPHINIC ACID ' non-polymer 8 4 M
SOT . 'N-SULFONYLMORPHOLINE ' non-polymer 17 9 M
SPA . 'THIOPHENEACETIC ACID ' non-polymer 14 9 M
SPD . 'SPERMIDINE ' non-polymer 29 10 M
SPE . 'THERMINE ' non-polymer 37 13 M
SPG . 'GUANOSIN ' non-polymer 38 27 M
SPN . 'SPEROIDENONE ' non-polymer 113 43 M
SPO . 'SPHEROIDENE ' non-polymer 102 42 M
SPP . '(1-(5-METHANSULPHONAMIDO-1H-INDOL-2-' non-polymer 60 32 M
SPY . 'PYRIDINYLSULFONYL ' non-polymer 13 9 M
SQU . '2,10,23-TRIMETHYL-TETRACOSANE ' non-polymer 83 27 M
SRB . 'L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORO' non-polymer 34 20 M
SRD . 'D-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORO' non-polymer 34 20 M
SRS . '4-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO' non-polymer 72 33 M
SSA . '5"-O-(N-(L-SERYL)-SULFAMOYL)ADENOSIN' non-polymer 48 29 M
SSB . '3-BUTYLTHIOLANE 1-OXIDE ' non-polymer 26 10 M
SSP . 'DITHIOBIS-(PROPANE) ' non-polymer 22 8 M
ST1 . '4-(ACETYLAMINO)-3-HYDROXY-5-NITROBEN' non-polymer 24 17 M
ST2 . '4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBEN' non-polymer 24 15 M
ST3 . '4-(ACETYLAMINO)-3-AMINO BENZOIC ACID' non-polymer 23 14 M
ST4 . '4-(ACETYLAMINO)-3-GUANIDINOBENZOIC A' non-polymer 30 17 M
ST5 . '4-(ACETYLAMINO)-3-[(HYDROXYACETYL)AM' non-polymer 29 18 M
ST6 . '4-(ACETYLAMINO)-3-[(AMINOACETYL)AMIN' non-polymer 31 18 M
STB . '4-SULFONAMIDE-[4-(THIOMETHYLAMINOBUT' non-polymer 39 20 M
STE . 'STEARIC ACID ' non-polymer 55 20 M
STG . 'ESTRIOL 3-(B-D-GLUCURONIDE) ' non-polymer 64 33 M
STL . 'RESVERATROL ' non-polymer 29 17 M
STO . 'STAUROSPORINE ' non-polymer 61 35 .
STP . '5"-O-(1-THIOTRIPHOSPHATE ' non-polymer 43 30 M
STR . 'PROGESTERONE ' non-polymer 53 23 M
STU . 'STAUROSPORINE ' non-polymer 61 35 .
STY . 'TYROSINE-O-SULPHONIC ACID ' L-peptide 26 17 M
SU1 . '3-[(3-(2-CARBOXETHYL)-4-METHYLPYRROL' non-polymer 43 22 M
SU2 . '3-[4-(1-FORMYLPIPERAZIN-4-YL)-BENZYL' non-polymer 46 25 M
SVA . 'SERINE VANADATE ' L-peptide 18 12 M
SX . 'SULFUR OXIDE ' non-polymer 2 2 M
T16 . 'BOROLOG2 ' non-polymer 67 35 .
T19 . 'PHENYLMETHYLENECARBOXY-(METHYLENEAMI' non-polymer 76 42 .
T29 . 'TRI166 (BIFUNCTIONAL BORONATE INHIBI' non-polymer 68 34 .
T3 . '3,5,3"TRIIODOTHYRONINE ' non-polymer 34 23 M
T33 . '3,3"-DEIODO-THYROXINE ' non-polymer 34 22 M
T3P . 'THYMIDINE-3"-PHOSPHAT ' non-polymer 34 21 M
T42 . 'MORPHOLINO-DIPHENYLALANINE-METHOXYPR' non-polymer 81 42 M
T44 . '3,5,3",5"-TETRAIODO-L-THYRONINE ' non-polymer 34 24 M
T5A . 'P1-(5"-ADENOSYL)P5-(5"-THYMIDYL)PENT' non-polymer 80 55 M
T6A . 'N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)' RNA 51 33 M
T6P . 'TREHALOSE-6-PHOSPHATE ' D-pyranose 48 27 M
T80 . 'METHYLPENTA(OXYETHYL) HEPTADECANOATE' non-polymer 94 36 M
TAA . 'MONO-[2-(2,2-DICHLOR ' non-polymer 57 37 M
TAC . 'TETRACYCLINE ' non-polymer 56 32 .
TAD . 'BETA-METHYLENE-THIAZOLE-4-CARBOXYAMI' non-polymer 68 43 M
TAF . 'THYMINE-5"-PHOSPHAT ' DNA 34 22 M
TAM . 'TRIS(HYDROXYETHYL)AMINOMETHANE ' non-polymer 28 11 M
TAP . '7-THIONICOTINAMIDE-ADENINE-DINUCLEOT' non-polymer 73 48 M
TAR . 'TARTARIC ACID ' non-polymer 14 10 M
TB9 . '4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-' non-polymer 41 21 .
TBG . 'T-BUTYL GLYCINE ' L-peptide 21 9 M
TBM . '4-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMET' non-polymer 35 15 M
TBO . '5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-' non-polymer 41 21 .
TBT . '8,9,10,11-TETRAHYDRO-BENZO[A]ANTHRAC' non-polymer 37 21 M
TBU . 'TERTIARY-BUTYL ALCOHOL ' non-polymer 15 5 M
TBZ . '2"-(4-METHOXYPHENYL)-5-(3-AMINO-1-P ' non-polymer 70 41 M
TC4 . 'BUTYL-PHOSPHINIC ACID 2,3-BIS-BUTYLC' non-polymer 60 26 M
TCA . 'PHENYLETHYLENECARBOXYLIC ACID ' non-polymer 18 11 M
TCH . 'TAUROCHOLIC ACID ' non-polymer 79 35 M
TCK . 'N-TOSYL-L-LYSINYL METHYL KETONE ' non-polymer 42 20 M
TCL . 'TRICLOSAN ' non-polymer 24 17 M
TCM . 'THIOCAMPHOR ' non-polymer 27 11 .
TCN . 'TETRACYANONICKELATE ION ' non-polymer 9 9 M
TCP . '5"-METHYLTHYMIDINE ' non-polymer 34 18 M
TCR . 'CYCLOMETHYLTRYPTOPHAN ' non-polymer 27 16 M
TCS . '4-CHLORO-2-HYDROXYPHENYL 2,4-DICHLOR' non-polymer 24 17 M
TDB . '6-METHYL-2(PROPANE-1-SULFONYL)-2H-TH' non-polymer 30 17 M
TDG . 'THIODIGALACTOSIDE ' D-pyranose 45 23 M
TDP . 'THIAMIN DIPHOSPHATE ' non-polymer 42 26 M
TDR . 'THYMINE ' non-polymer 15 9 M
TEA . 'TRIETHYLAMMONIUM ION ' non-polymer 23 7 M
TEM . 'N-(2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-T' non-polymer 22 11 M
TEP . 'THEOPHYLLINE ' non-polymer 21 13 M
TER . 'N-(3-AMINO-PROPYL)-N-(5-AMINOPROPYL)' non-polymer 40 14 M
TES . 'TESTOSTERONE ' non-polymer 49 21 M
TET . 'URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOS' non-polymer 77 50 M
TFH . 'NITROGEN OF TRIFLUORO-ETHYLHYDRAZINE' non-polymer 2 2 M
TFI . '2-[5-METHANESULFONYLAMINO-2-(4-AMINO' non-polymer 55 33 M
TFK . '3-[[(METHYLAMINO)SULFONYL]AMINO]-2-O' non-polymer 56 33 M
TFP . '10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROP' non-polymer 52 28 M
THA . 'TACRINE ' non-polymer 29 15 M
THB . 'TETRAHYDROBIOPTERIN ' non-polymer 32 17 M
THC . 'N-METHYLCARBONYLTHREONINE ' L-peptide 21 11 M
THE . 'THREONATE ION ' non-polymer 16 9 M
THF . '5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID' non-polymer 55 34 M
THI . 'THIAZOLO-3-PHENYLISOINDOL-1-ONE ' non-polymer 32 19 M
THJ . 'TETRATHIONATE ' non-polymer 5 5 M
THK . '4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUOR' non-polymer 56 29 M
THM . 'THYMIDINE ' non-polymer 31 17 M
THO . 'REDUCED THREONINE ' non-polymer 18 7 M
THS . 'THYMIDINE-5"-(DITHIO)PHOSPHATE ' non-polymer 36 21 M
THT . 'TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTE' non-polymer 63 24 M
THX . '6-({6-[6-(6-CARBAMOYL-3,6,7,8-TETRAH' non-polymer 125 73 M
THZ . 'BENZOTHIAZOLE ' non-polymer 14 9 M
TI1 . '[2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA' non-polymer 53 26 M
TI2 . '(2-SULFANYL-3-PHENYLPROPANOYL)-PHE-T' non-polymer 62 35 M
TI3 . '[(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-' non-polymer 52 29 M
TIA . '2-(1,5-DIDEOXYRIBOSE)-4-AMIDO-THIAZO' non-polymer 28 16 M
TIB . '4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-' non-polymer 41 21 M
TIH . 'BETA(2-THIENYL)ALANINE ' L-peptide 19 11 M
TLX . 'N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO' non-polymer 43 16 .
TM5 . 'THIO-MALTOPENTAOSE ' non-polymer 108 56 M
TM6 . 'THIO-MALTOHEXAOSE ' non-polymer 129 67 M
TMB . 'N-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMET' non-polymer 35 15 M
TMD . '(6,7-DIHYDRO)4-[(E)-BUTENYL]-4,N-DIM' L-peptide 34 14 M
TMF . '5,10-METHYLENE-6-HYDROFOLIC ACID ' non-polymer 52 33 M
TMM . '1,3,5-BENZENETRICARBOXYLIC ACID ' non-polymer 18 15 M
TMP . 'THYMIDINE-5"-PHOSPHATE ' DNA 34 21 M
TMQ . 'TRIMETREXATE ' non-polymer 51 27 M
TMR . '2,6-DIDEOXY-4-THIOMETHYL-BETA-D-RIBO' D-pyranose 25 11 M
TMT . '2,3,4-TRIMETHYL-1,3-THIAZOLE ' non-polymer 18 8 M
TMZ . '3,4,5-TRIMETHYL-1,3-THIAZOLE ' non-polymer 18 8 M
TNB . 'S-(2,3,6-TRINITROPHENYL)CYSTEINE ' L-peptide 29 22 M
TNK . '6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROP' non-polymer 51 27 .
TNP . '3,5,6,8-TETRAMETHYL-N-METHYL PHENANT' non-polymer 38 19 M
TNT . '1,3-BIS(AMIDINOPHENOXY)PROPANE ' non-polymer 43 23 M
TOA . '3-DEOXY-3-AMINO GLUCOSE ' D-pyranose 26 12 M
TOB . '1,3-DIAMINO-5,6-DIHYDROXYCYCLOHEXANE' non-polymer 26 10 M
TOC . '2,3,6-TRIDEOXY-2,6-DIAMINO GLUCOSE ' D-pyranose 27 11 M
TOL . 'TOLRESTAT ' non-polymer 37 24 M
TOP . 'TRIMETHOPRIM ' non-polymer 39 21 M
TOT . '1,1-(4,4,8,8-TETRAMETHYL-4,8-DIAZAUN' non-polymer 115 57 .
TP7 . 'PHOSPHORIC ACID N-(1-HYDROXY-7-MERCA' non-polymer 42 21 M
TPA . 'TRANS-2-PHENYLCYCLOPROPYLAMINE ' non-polymer 22 10 M
TPH . '2-AMINO-3-PHENYL-PROPANE-1,1-DIOL GR' non-polymer 24 12 M
TPI . '4-CARBAMOYL-4-{[6-(DIFLUORO-PHOSPHON' non-polymer 43 29 M
TPN . '2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN' non-polymer 36 20 M
TPO . 'PHOSPHOTHREONINE ' L-peptide 19 12 M
TPQ . '2,4,5-TRIHYDROXYPHENYLALANINE ' non-polymer 25 15 M
TPS . 'THIAMIN PHOSPHATE ' non-polymer 38 22 M
TPT . '2,2":6",2""-TERPYRIDINE PLATINUM(II)' non-polymer 30 19 M
TPV . 'N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6' non-polymer 75 42 M
TPX . '(3R,4S)N-PARA-TOLUENESULPHONYL-3-ETH' non-polymer 37 21 M
TRA . 'ACONITATE ION ' non-polymer 15 12 M
TRB . '4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-' non-polymer 41 21 .
TRC . 'TRICARBALLYLIC ACID ' non-polymer 17 12 M
TRD . 'TRIDECANE ' non-polymer 41 13 M
TRF . 'N1-FORMYL-TRYPTOPHAN ' L-peptide 28 17 M
TRG . 'L-(N,N DIMETHYL)LYSINE ' L-peptide 29 12 M
TRI . '1,2,4-TRIAZOLE ' non-polymer 8 5 M
TRN . 'NZ2-TRYPTOPHAN ' L-peptide 25 15 M
TRO . '2-HYDROXY-TRYPTOPHAN ' L-peptide 27 16 M
TRZ . 'TRAZEOLIDE ' non-polymer 50 23 M
TS . 'THYMIDINE-5"-THIOPHOSPHATE ' DNA 36 21 M
TS2 . '2-AMINO-4-[4-(4-AMINO-4-CARBOXY-BUTY' non-polymer 93 48 M
TS3 . 'BIS[[5-GLUTAMYL-CYSTEINYL-GLYCYL]-AM' non-polymer 95 48 M
TS4 . 'GLUTATHIONYLSPERMIDINE ' non-polymer 122 58 M
TSA . '8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-' non-polymer 26 16 .
TSM . 'TERT-BUTYLSULFONYL GROUP ' non-polymer 16 7 M
TSN . 'TRICHOSTATIN A ' non-polymer 44 22 M
TSP . '3"-THIO-THYMIDINE-5"-PHOSPHATE ' non-polymer 34 21 M
TXL . 'TAXOTERE ' non-polymer 111 58 .
TYA . 'PHOSPHORIC ACID 2-AMINO-3-(4-HYDROXY' non-polymer 58 34 M
TYD . 'DIPHOSPHAT ' non-polymer 38 25 M
TYI . '3,5-DIIODOTRYROSINE ' L-peptide 23 15 M
TYL . 'N-(4-HYDROXYPHENYL)ACETAMIDE (TYLENO' non-polymer 20 11 M
TYN . 'AMINOBENZOFURAZAN-O-TYROSINE ' L-peptide 38 23 M
TYQ . '3-AMINO-6-HYDROXY-TYROSINE ' L-peptide 26 15 M
TYV . 'TYVELOSE ' D-pyranose 22 10 M
TYY . '3-(4-HYDROXY-3-IMINO-6-OXO-CYCLOHEXA' L-peptide 24 15 M
TZE . '2-(4-METHYL-THIAZOL-5-YL)-ETHANOL ' non-polymer 18 9 M
TZL . '2-(SEC-BUTYL)THIAZOLE ' non-polymer 20 9 M
U01 . '3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPY' non-polymer 40 23 M
U02 . '[2-(3-{[6-(1-BENZYL-PROPYL)-4-HYDROX' non-polymer 79 41 M
U03 . '4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROP' non-polymer 41 23 M
U04 . '({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3' non-polymer 61 33 M
U05 . '6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NIT' non-polymer 36 22 M
U18 . '(S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-O' non-polymer 59 37 M
U2G . 'URIDYLYL-2"-5"-PHOSPHO-GUANOSINE ' non-polymer 63 40 M
U3P . '3"-URIDINEMONOPHOSPHATE ' non-polymer 34 21 M
U5P . 'URIDINE-5"-MONOPHOSPHATE ' non-polymer 32 21 M
U89 . 'N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-' non-polymer 82 48 M
UAP . '1,4-DIDEOXY-5-DEHYDRO-O2-SULFO-GLUCU' D-pyranose 21 15 M
UC1 . '[4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)' non-polymer 40 22 M
UC2 . 'N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-' non-polymer 42 23 M
UC3 . '1-METHYL ETHYL 2-CHLORO-5-[[[(1-METH' non-polymer 38 20 M
UC4 . '1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,' non-polymer 41 23 M
UD1 . 'URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAM' non-polymer 64 39 M
UFG . 'URIDINE-5"-DIPHOSPHATE-4-DEOXY-4-FLU' non-polymer 57 36 M
UFM . 'URIDINE-5"-DIPHOSPHATE-MANNOSE ' non-polymer 58 36 M
UIN . '5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(' non-polymer 47 23 M
UKC . '8-ETHYL-6-METHOXY-3-METHYL-8H-1,3A,7' non-polymer 40 23 M
UM3 . '2"-DEOXYURIDINE 3"-MONOPHOSPHAT ' non-polymer 31 20 M
UMA . 'URIDINE-5"-DIPHOSPHATE-N-ACETYLMURAM' non-polymer 82 49 M
UMG . 'METHYL-UMBELLIFERTL-N-ACETYL-CHITOTR' non-polymer 102 55 M
UND . 'UNDECANE ' non-polymer 35 11 M
UNK . 'Unknown amino acid ' L-peptide 10 5 .
UNI . '4-CYANO-N-(3-CYCLOPROPYL(5,6,7,8,9,1' non-polymer 64 36 M
UNN . '(6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-ME' non-polymer 47 28 M
UP5 . 'P1-(ADENOSINE-5"-P5-(URIDINE-5')PENT' non-polymer 78 55 M
UPA . 'URIDYLYL-2"-5"-PHOSPHO-ADENOSINE ' non-polymer 62 39 M
UPP . 'PHENYL-URIDINE-5"-DIPHOSPHATE ' non-polymer 47 31 M
UQ . 'UBIQUINONE-10 ' non-polymer 153 63 M
UQ1 . 'UBIQUINONE-1 ' non-polymer 36 18 M
UQ2 . 'UBIQUINONE-2 ' non-polymer 49 23 M
UR2 . '4-[3-CARBOXYMETHYL-3-(4-PHOSPHONOOXY' non-polymer 73 39 M
URA . 'URACIL ' non-polymer 12 8 M
URE . 'UREA ' non-polymer 8 4 M
URF . '5-FLUOROURACIL ' non-polymer 12 9 M
URS . 'N-PHENYLTHIOUREA ' non-polymer 18 10 M
UVC . 'URIDINE-2",3"-VANADATE ' non-polymer 33 21 .
V35 . 'D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ET' non-polymer 31 17 M
V36 . 'L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ET' non-polymer 31 17 M
V7O . 'META VANADATE ' non-polymer 26 26 .
VAC . 'N,N-BIS(2-HYDROXY-1-INDANYL)-2,6- DI' non-polymer 88 46 M
VAD . 'DEAMINOHYDROXYVALINE ' non-polymer 17 8 M
VAF . 'METHYLVALINE ' non-polymer 21 8 M
VAN . 'VANCOMYCIN ' non-polymer 178 101 .
VAS . '2,3-DIMETHYL-BUTYRALDEHYDE ' non-polymer 18 7 M
VAX . '4-EPI-VANCOSAMINYL DERIVATIVE OF VAN' non-polymer 201 111 .
VDX . '5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXY' non-polymer 74 30 M
VG1 . 'ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADA' D-pyranose 31 20 M
VK3 . 'MENADIONE ' non-polymer 21 13 M
VX . 'O-ETHYLMETHYLPHOSPHONIC ACID ESTER G' non-polymer 14 6 M
VXA . 'METHYLPHOSPHONIC ACID ESTER GROUP ' non-polymer 7 4 M
W01 . '2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZ' non-polymer 45 24 M
W02 . '2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZ' non-polymer 45 24 M
W03 . '2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZ' non-polymer 46 24 M
W33 . '5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZ' non-polymer 45 24 M
W35 . '5-(5-(4-(4,5-DIHYDRO-2-OXAZOLY)PHENO' non-polymer 45 23 M
W42 . '5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-' non-polymer 57 31 M
W43 . 'ISOXAZ ' non-polymer 54 27 M
W54 . '5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-' non-polymer 45 25 M
W56 . '5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL' non-polymer 48 24 M
W59 . '5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHE' non-polymer 57 27 M
W71 . '5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHEN' non-polymer 51 25 M
W84 . '5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PH' non-polymer 54 26 M
W8R . '5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PH' non-polymer 54 26 M
W91 . '5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-' non-polymer 39 23 M
WW7 . 'N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHAL' non-polymer 43 22 M
X . '2"-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-1' DNA 72 47 M
X2F . '2-DEOXY-2-FLUORO XYLOPYRANOSE ' D-pyranose 19 10 M
XAN . 'XANTHINE ' non-polymer 15 11 M
XAO . 'CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-MET' non-polymer 46 17 M
XBP . 'XYLULOSE-1,5-BISPHOSPHATE ' non-polymer 26 18 M
XDP . 'D-XYLULOSE-2,2-DIOL-1,5-BISPHOSPHATE' non-polymer 29 19 M
XK2 . '[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEX' non-polymer 84 46 M
XL1 . 'ETHANETHIOL ' non-polymer 9 3 M
XMP . 'XANTHOSINE-5"-MONOPHOSPHATE ' non-polymer 36 24 M
XV6 . '[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3' non-polymer 92 54 M
Y3 . '4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2' non-polymer 32 23 M
YOF . '3-FLUOROTYROSINE ' L-peptide 23 14 M
YYG . '4-(3-[5-O-PHOSPHONORIBOFURANOSYL]-4,' RNA 67 40 M
Z23 . 'DI[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-' non-polymer 48 29 M
Z5A . 'P1-(5"-ADENOSYL)P5-(5"-(3"AZIDO-3"-D' non-polymer 81 57 M
ZAF . 'O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L' non-polymer 58 33 M
ZAP . '[N-(BENZYLOXYCARBONYL)AMINO](4-AMIDI' non-polymer 41 25 M
ZEB . '4-HYDROXY-3,4-DIHYDRO-ZEBULARINE ' non-polymer 31 17 M
ZID . 'ISONICOTINIC-ACETYL-NICOTINAMIDE-ADE' non-polymer 81 52 M
ZK9 . '[3-AMINOMETHYLPHENYL-OXY-]-[BENZAMID' non-polymer 48 28 M
ZMR . 'ZANAMIVIR ' non-polymer 42 23 M
ZPR . 'N-BENZYLOXYCARBONYL-L-PROLYL-L-PROLI' non-polymer 46 24 M
ZRA . 'BENZOYL-ARGININE-ALANINE-METHYL KETO' non-polymer 56 27 M
ZST . '3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMET' non-polymer 40 29 M
ZYA . 'BENZOYL-TYROSINE-ALANINE-METHYL KETO' non-polymer 52 28 M
#
# --- LIST OF RECOGNIZED MODIFIED MONOMERS ---
#
data_deriv_list
loop_
_chem_comp_deriv.comp_id
_chem_comp_deriv.source_comp_id
_chem_comp_deriv.mod_id
_chem_comp_deriv.name
_chem_comp_deriv.group
ALA-D ALA PEPT-D D-ALANINE D-peptide
ARG-D ARG PEPT-D D-ARGININE D-peptide
ASN-D ASN PEPT-D D-ASPARAGINE D-peptide
ASP-D ASP PEPT-D D-ASPARTIC-ACID D-peptide
CSH-D CSH PEPT-D D-CYSTEINE D-peptide
CYS-D CYS PEPT-D D-CYSTINE D-peptide
GLN-D GLN PEPT-D D-GLUTAMINE D-peptide
GLU-D GLU PEPT-D D-GLUTAMIC-ACID D-peptide
HIS-D HIS PEPT-D D-HISTIDINE D-peptide
ILE-D ILE PEPT-D D-ISOLEUCINE D-peptide
LEU-D LEU PEPT-D D-LEUCINE D-peptide
LYS-D LYS PEPT-D D-LYSINE D-peptide
MET-D MET PEPT-D D-METHIONINE D-peptide
MSE-D MSE PEPT-D D-SELENOMETHIONINE D-peptide
ORN-D ORN PEPT-D D-ORNITHINE D-peptide
PHE-D PHE PEPT-D D-PHENYLALANINE D-peptide
PRO-D PRO PEPT-D D-PROLINE D-peptide
PTR-D PTR PEPT-D D-PHOSPHOTYROSINE D-peptide
SER-D SER PEPT-D D-SERINE D-peptide
THR-D THR PEPT-D D-THREONINE D-peptide
TRP-D TRP PEPT-D D-TRYPTOPHAN D-peptide
TYR-D TYR PEPT-D D-TYROSINE D-peptide
VAL-D VAL PEPT-D D-VALINE D-peptide
NLE-D NLE PEPT-D D-NORLEUCINE D-peptide
ILG-D ILG PEPT-D D-GLUTAMYL_GROUP D-peptide
OCS-D OCS PEPT-D D-CYSTEINESULFONIC_ACID D-peptide
KCX-D KCX PEPT-D D-LYSINE_NZ-CARBOXYLIC_ACID D-peptide
SAH-D SAH PEPT-D S-ADENOSYL-D-HOMOCYSTEINE D-peptide
SAM-D SAM PEPT-D S-ADENOSYLMETHIONINE D-peptide
SEP-D SEP PEPT-D D-PHOSPHOSERINE D-peptide
LLP-D LLP PEPT-D D-LYSINE-PYRIDOXAL-5*-PHOSPHATE D-peptide
HYP-D HYP PEPT-D 4-D-Hydroxyproline D-peptide
5HP-D 5HP PEPT-D 5-D-Hydroxyproline D-peptide
CSO-D CSO PEPT-D S-D-HYDROXYCYSTINE D-peptide
BLE LEU B2C LEUCINE_BORONIC_ACID non-polymer
BLY LYS B2C LYSINE_BORONIC_ACID non-polymer
B1F PHE B2C PHENYLALANINE_BORONIC_ACID non-polymer
B2F PHE B2C PHENYLALANINE_BORONIC_ACID non-polymer
B2A ALA B2C ALANINE_BORONIC_ACID non-polymer
B2I ILE B2C ISOLEUCINE_BORONIC_ACID non-polymer
B2V VAL B2C VALINE_BORONIC_ACID non-polymer
BLE-D LEU B2C_D D-LEUCINE_BORONIC_ACID non-polymer
BLY-D LYS B2C_D D-LYSINE_BORONIC_ACID non-polymer
B1F-D PHE B2C_D D-PHENYLALANINE_BORONIC_ACID non-polymer
B2F-D PHE B2C_D D-PHENYLALANINE_BORONIC_ACID non-polymer
B2A-D ALA B2C_D DLALANINE_BORONIC_ACID non-polymer
B2I-D ILE B2C_D D-ISOLEUCINE_BORONIC_ACID non-polymer
B2V-D VAL B2C_D D-VALINE_BORONIC_ACID non-polymer
1MA Ar 1MA 6-HYDRO-1-METHYLADENOSINE-5*-MON RNA
2MG Gr 2MG 2N-METHYLGUANOSINE-5*-MONOPHOSPH RNA
M2G Gr M2G 2N-DIMETHYLGUANOSINE-5*-MONOPHOS RNA
OMC Cr O2*MET O2*-METHYLCYTIDINE-5*-MONOPHOSPH RNA
OMG Gr O2*MET O2*-METHYLGUANOSINE-5*-MONOPHOSP RNA
OMU Ur O2*MET O2*-METHYLURIDINE-5*-MONOPHOSPHA RNA
5MU Ur C5MET 5-METHYLURIDINE-5*-MONOPHOSPHATE RNA
5MC Cr C5MET 5-METHYLCYTIDINE-5*-MONOPHOSPHAT RNA
7MG Gr N7MET 7N-METHYL-8-HYDROGUANOSINE-5*-MO RNA
H2U Ur . 5,6-DIHYDROURIDINE RNA
MAN-b-L MAN-b-D SUG-b-L beta_L_mannose L-pyranose
NAG-b-L NAG-b-D SUG-b-L beta_L_N-acetyl-Glucose L-pyranose
GAL-b-L GAL-b-D SUG-b-L beta_L_galactose L-pyranose
GLC-b-L GLC-b-D SUG-b-L beta_L_glucose L-pyranose
MAN-a-D MAN-b-D SUG-a-D alpha_D_mannose D-pyranose
NAG-a-D NAG-b-D SUG-a-D alpha_D_N-acetyl-Glucose D-pyranose
GAL-a-D GAL-b-D SUG-a-D alpha_D_galactose D-pyranose
GLC-a-D GLC-b-D SUG-a-D alpha_D_glucose D-pyranose
MAN-a-L MAN-b-D SUG-a-L alpha_L_mannose L-pyranose
NAG-a-L NAG-b-D SUG-a-L alpha_L_N-acetyl-Glucose L-pyranose
GAL-a-L GAL-b-D SUG-a-L alpha_L_galactose L-pyranose
GLC-a-L GLC-b-D SUG-a-L alpha_L_glucose L-pyranose
FUC-a-D FUC-a-L SUG-a-D alpha_D_fucose D-pyranose
FUC-b-L FUC-a-L SUG-b-L beta_L_fucose L-pyranose
FUC-b-D FUC-a-L SUG-b-D beta_D_fucose D-pyranose
MAG NAG-b-D O1MET metil_NAG D-pyranose
MMA MAN-b-D O1MET metil_MAN D-pyranose
GSA GAL-b-D S2O4 O4-sulfonylgalactose D-pyranose
GCU-a-D GCU-b-D SUG-a-D alpha_D_GLUCURONIC_ACID D-pyranose
CEG-a-D CEG-b-D SUG-a-D alpha-D-CEG non-polymer
GCU-a-L GCU-b-D SUG-a-L alpha_L_GLUCURONIC_ACID L-pyranose
CEG-a-L CEG-b-D SUG-a-L alpha-L-CEG non-polymer
GCU-b-L GCU-b-D SUG-b-L beta_L_GLUCURONIC_ACID L-pyranose
CEG-b-L CEG-b-D SUG-b-L beta-L-CEG non-polymer
# --- LIST OF SYNONYMS ---
#
data_comp_synonym_list
loop_
_chem_comp_synonym.comp_id
_chem_comp_synonym.comp_alternative_id
_chem_comp_synonym.mod_id
TRP TRY .
ALA-D DAL .
VAL-D DVA .
PHE-D DPN .
PRO DPR .
TRP-D DTR .
THR DTH .
LEU-D DLE .
Ad DA .
Cd DC .
Gd DG .
Td DT .
Ad A .
Cd C .
Gd G .
Td T .
Ur U .
Ad +A .
Cd +C .
Gd +G .
Td +T .
Ur +U .
XYL XLS .
SO4 SUL .
SO4 SO1 .
SO4 SO2 .
PO4 PHO .
P SPS .
P IPS .
ZN ZN1 .
ZN ZN2 .
3GP GMP .
HOH WAT .
HOH H2O .
HOH OH2 .
HOH DOD .
HOH TIP
BEZ BOX .
ATA AMT .
GTT GSH .
PLM PAM .
NAG-b-D NGA .
NAG-b-D NAG .
MAN-b-D MAN .
GAL-b-D GAL .
GLC-b-D GLC .
FUC-a-L FUC .
FUC-a-D FCA .
FUC-b-D FCB .
GCU-b-D GCU .
CEG-b-D CEG .
#
data_comp_synonym_atom_list
loop_
_chem_comp_synonym_atom.comp_id
_chem_comp_synonym_atom.comp_alternative_id
_chem_comp_synonym_atom.atom_id
_chem_comp_synonym_atom.atom_alternative_id
SIA . O1 O1A
SIA . O3 O1B
PCA . OE OE1
THR . OG1 OG
ILE . CD1 CD
5GP . P PA
5GP . O1P O1A
5GP . O2P O2A
5GP . O3P O3A
2AM . P PA
2AM . O1P O1A
2AM . O2P O2A
2AM . O3P O3A
3GP . P PA
3GP . O1P O1A
3GP . O2P O2A
3GP . O3P O3A
HOH . O OW
HOH . O OH2
HOH . H1 D1
HOH . H2 D2
HYP . CD CD2
HYP . OD OD1
CH3 . C C1
CH3 . C C1A
CH3 . H1 H11
CH3 . H2 H12
CH3 . H3 H13
CH3 . H1 HC1
CH3 . H2 HC2
CH3 . H3 HC3
CH3 . H1 H1A1
CH3 . H2 H1A2
CH3 . H3 H1A3
NCO . N1 NH1
NCO . N2 NH2
NCO . N3 NH3
NCO . N4 NH4
NCO . N5 NH5
NCO . N6 NH6
2GP . O2P O4P
2GP . C5* C5R
2GP . O5* O5R
2GP . C4* C4R
2GP . O4* O4R
2GP . C1* C1R
2GP . C2* C2R
2GP . O2* O2R
2GP . C3* C3R
2GP . O3* O3R
AMP . P PA
AMP . O1P O1A
AMP . O2P O2A
AMP . O3P O3A
MO5 . O1 OA
MO5 . O2 OB
MO5 . O3 OC
MO5 . O4 OD
MO5 . O5 OE
MO4 . O1 OB
MO4 . O2 OC
MO4 . O3 OD
MO4 . O4 OF
MO6 . O1 OA
MO6 . O2 OB
MO6 . O3 OC
MO6 . O4 OD
MO6 . O5 OE
MO6 . O6 OF
FOL . O4 OH4
BEN . C C7
BOC . O1 OT1
BOC . C CT1
BOC . O2 OT2
BOC . CT CT2
BOC . C1 CT3
BOC . C2 CT4
BOC . C3 CT5
M2G . C2A CM2
M2G . C2B CM1
2MG . C2A CM2
OMC . C2A CM2
OMG . C2A CM2
OMU . C2A CM2
5MC . C5A CM5
5MU . C5A CM5
1MA . C1 CM1
7MG . C7 CM7
OME . C1 CM
OME . O1 O
FBP . O1P O11
FBP . O2P O12
FBP . O3P O13
FBP . P2 P6
FBP . O4P O61
FBP . O5P O62
FBP . O6P O63
CB3 . O4 OA4
MAE . O1 O1A
MAE . O2 O1B
MAE . O3 O4A
MAE . O4 O4B
MPD . CM C6
MPD . O2 O7
MPD . O4 O8
PMP . N4A N4
PMP . O4P OP4
PMP . O1P OP1
PMP . O2P OP2
PMP . O3P OP3
BEZ BOX C C1,
BEZ BOX O1 O1,
BEZ BOX O2 O2,
CBZ . O1 O
CBZ . O2 OA
CBZ . C1, CB
CBZ . C1 CG
CBZ . C2 CD1
CBZ . C6 CD2
CBZ . C5 CE1
CBZ . C3 CE2
CBZ . C4 CZ
OAA . O4 O6
OAA . O3 O7
OAA . C4 C6
PLM . C10 CA
PLM . C11 CB
PLM . C12 CC
PLM . C13 CD
PLM . C14 CE
PLM . C15 CF
PLM . C16 CG
SPH . N2 N
SPH . C2 CA
SPH . C1 C
SPH . O1 O
TFA . C C1
TFA . CT C2
TOS . O1S O1
TOS . O2S O2
MPR . C C1
MPR . CA C2
MPR . HA1 H21
MPR . HA2 H22
MPR . CB C3
MPR . HB1 H31
MPR . HB2 H32
MPR . SG S3
ADD . N N3
ADD . C C1
ACB . N N2
ILG . H HN1
ILG-D . H HN1
ALA . H HN1
HEM . NA N_A
HEM . NB N_B
HEM . NC N_C
HEM . ND N_D
HEC . NA N_A
HEC . NB N_B
HEC . NC N_C
HEC . ND N_D
HMD . NA N_A
HMD . NB N_B
HMD . NC N_C
HMD . ND N_D
MMA . CM C7
MMA . HM1 H71
MMA . HM2 H72
MMA . HM3 H73
RIB . C1 C1*
RIB . C2 C2*
RIB . C3 C3*
RIB . C5 C5*
RIB . C4 C5*
RIB . O1 O1*
RIB . O2 O2*
RIB . O3 O3*
RIB . O4 O4*
RIB . O5 O5*
ILE . CD1 CD
Td THY C5M CM5
Tr THY C5M CM5
Td THY C5M CA5
Tr THY C5M CA5
Td THY C5M C5A
Tr THY C5M C5A
THY . C5M C5A
THY . C5M CA5
THY . C5M CA5
Ad . O1P OP1
Ad . O2P OP2
Ad . O5* 'O5''
Ad . C5* 'C5''
Ad . C4* 'C4''
Ad . O4* 'O4''
Ad . C3* 'C3''
Ad . O3* 'O3''
Ad . C1* 'C1''
Ad . C2* 'C2''
Cd . O1P OP1
Cd . O2P OP2
Cd . O5* 'O5''
Cd . C5* 'C5''
Cd . C4* 'C4''
Cd . O4* 'O4''
Cd . C3* 'C3''
Cd . O3* 'O3''
Cd . C1* 'C1''
Cd . C2* 'C2''
Gd . O1P OP1
Gd . O2P OP2
Gd . O5* 'O5''
Gd . C5* 'C5''
Gd . C4* 'C4''
Gd . O4* 'O4''
Gd . C3* 'C3''
Gd . O3* 'O3''
Gd . C1* 'C1''
Gd . C2* 'C2''
Td . O1P OP1
Td . O2P OP2
Td . O3P OP3
Td . O5* 'O5''
Td . C5* 'C5''
Td . C4* 'C4''
Td . O4* 'O4''
Td . C3* 'C3''
Td . O3* 'O3''
Td . C1* 'C1''
Td . C2* 'C2''
Td . C5M C7
Ar . O1P OP1
Ar . O2P OP2
Ar . O3P OP3
Ar . O5* 'O5''
Ar . C5* 'C5''
Ar . C4* 'C4''
Ar . O4* 'O4''
Ar . C3* 'C3''
Ar . O3* 'O3''
Ar . C1* 'C1''
Ar . C2* 'C2''
Cr . O1P OP1
Cr . O2P OP2
Cr . O3P OP3
Cr . O5* 'O5''
Cr . C5* 'C5''
Cr . C4* 'C4''
Cr . O4* 'O4''
Cr . C3* 'C3''
Cr . O3* 'O3''
Cr . C1* 'C1''
Cr . C2* 'C2''
Gr . O1P OP1
Gr . O2P OP2
Gr . O3P OP3
Gr . O5* 'O5''
Gr . C5* 'C5''
Gr . C4* 'C4''
Gr . O4* 'O4''
Gr . C3* 'C3''
Gr . O3* 'O3''
Gr . C1* 'C1''
Gr . C2* 'C2''
Ur . O1P OP1
Ur . O2P OP2
Ur . O3P OP3
Ur . O5* 'O5''
Ur . C5* 'C5''
Ur . C4* 'C4''
Ur . O4* 'O4''
Ur . C3* 'C3''
Ur . O3* 'O3''
Ur . C1* 'C1''
Ur . C2* 'C2''
Tr . O1P OP1
Tr . O2P OP2
Tr . O3P OP3
Tr . O5* 'O5''
Tr . C5* 'C5''
Tr . C4* 'C4''
Tr . O4* 'O4''
Tr . C3* 'C3''
Tr . O3* 'O3''
Tr . C1* 'C1''
Tr . C2* 'C2''
Tr . C5M C7
CSX . OD O1
# --- LIST OF LINKS ---
#
data_link_list
loop_
_chem_link.id
_chem_link.comp_id_1
_chem_link.mod_id_1
_chem_link.group_comp_1
_chem_link.comp_id_2
_chem_link.mod_id_2
_chem_link.group_comp_2
_chem_link.name
SS CYS . . CYS . . SS-bridge
MPR-CYS MPR . . CYS . . SS-bridge
CYS-MPR CYS . . MPR . . SS-bridge
TRANS . . peptide . . peptide default-peptide-link
PTRANS . . peptide PRO . . default-peptide-link_pro
NMTRANS . . peptide PRO . . default-peptide-link_cn
CIS . . peptide . . peptide cis-peptide-link
PCIS . . peptide PRO . . cis-peptide-link_pro
NMCIS . . peptide PRO . . cis-peptide-link_cn
gap . . . . . . gap-link
p . . DNA/RNA . . DNA/RNA default-DNA/RNA-link
FOR_C-N FOR . . . . peptide bond_FOR-C_=_N-peptide
FOR_C-C . . peptide FOR . . bond_FOR-C_=_C-peptide
FOR-LYZ LYZ . . FOR . . bond_FOR-C_=_NZ-LYZ
ACE_C-N ACE . . . . peptide bond_ACE-C_=_N_peptide
AHT-ALA AHT . . ALA . . bond_AHT-N2_=_CB-ALA
DFO-NME DFO . . NME . . bond_DFO-C_=_N-NME
DFO_C-N DFO . . . . peptide bond_DFO-C_=_N-peptide
DFO_N-C . . peptide DFO . . bond_DFO-N_=_C-peptide
STA-NME DFO . . NME . . bond_DFO-C_=_N-NME
STA_C-N DFO . . . . peptide bond_DFO-C_=_N-peptide
STA_N-C . . peptide DFO . . bond_DFO-N_=_C-peptide
STA_DFO STA . . DFO . . bond_STA-C_=_N-DFO
DFO_STA DFO . . STA . . bond_DFO-C_=_N-STA
STA_STA STA . . STA . . bond_STA-C_=_N-STA
DFO_DFO DFO . . DFO . . bond_DFO-C_=_N-DFO
IVA_C-N IVA . . . . peptide bond_IVA-C_=_N-peptide
BOC_C-N BOC . . . . peptide bond_BOC-C_=_N-peptide
NME_N-C . . peptide NME . . bond_NME-N_=_C-peptide
LINK_C-N . . polymer . . polymer bond_C_=_N
LINK_CNp . . polymer . . peptide bond_C_=_N-peptide
LINK_CpN . . peptide . . polymer bond_C-peptide_=_N
BETA1-2 . DEL-HO2 pyranose . DEL-O1 pyranose glycosidic_bond_beta1-2
BETA1-3 . DEL-HO3 pyranose . DEL-O1 pyranose glycosidic_bond_beta1-3
BETA2-3 SIA DEL-O2 . . DEL-HO3 pyranose glycosidic_bond_beta1-3
BETA1-4 . DEL-HO4 pyranose . DEL-O1 pyranose glycosidic_bond_beta1-4
BETA1-6 . DEL-HO6 pyranose . DEL-O1 pyranose glycosidic_bond_beta1-6
ALPHA1-2 . DEL-HO2 pyranose . DEL-O1 pyranose glycosidic_bond_alpha1-2
ALPHA1-3 . DEL-HO3 pyranose . DEL-O1 pyranose glycosidic_bond_alpha1-3
ALPHA2-3 SIA DEL-O2 . . DEL-HO3 pyranose glycosidic_bond_alpha2-3
ALPHA1-4 . DEL-HO4 pyranose . DEL-O1 pyranose glycosidic_bond_alpha1-4
ALPHA1-6 . DEL-HO6 pyranose . DEL-O1 pyranose glycosidic_bond_alpha1-6
MAN-SER MAN DEL-O1 . SER DEL-HG . bond_MAN-C1_=_SER-OG
NAG-SER . DEL-O1 pyranose SER DEL-HG . bond_NAG-C1_=_SER-OG
NAG-THR . DEL-O1 pyranose THR DEL-HG1 . bond_NAG-C1_=_THR-OG1
MAN-THR MAN DEL-O1 . THR DEL-HG1 . bond_MAN-C1_=_THR-OG1
NAG-ASN . DEL-O1 pyranose ASN DEL-HD22 . bond_NAG-C1_=_ASN-ND2
MAN-ASN MAN DEL-O1 . ASN DEL-HD22 . bond_MAN-C1_=_ASN-ND2
XYS-THR XYS XYS-O1 . THR DEL-HG1 . bond_XYS-C1_=_THR-OG1
XYS-SER XYS XYS-O1 . SER DEL-HG . bond_XYS-C1_=_SER-OG
XYS-ASN XYS XYS-O1 . ASN DEL-HD22 . bond_XYS-C1_=_ASN-ND2
ZN-CYS ZN . . CYS . . bond_ZN_=_CYS-SG
FE-CYS FE . . CYS . . bond_FE_=_CYS-SG
SFN-TYR SFN . . TYR . . bond_SFN-S_=_TYR-OH
CH2-N2 CH2 . . . . DNA/RNA bond_CH2-CH2_=_Ar-N2
DM1-CH2 DM1 . . CH2 . . bond_DM1-N3*_=_CH2-CH2
CH3-N1 CH3 . . . . DNA/RNA bond_CH3-C_=_Ar-N1
CH3-O2* CH3 . . . . DNA/RNA bond_CH3-C_=-O2*
MG-O1P MG . . . . DNA/RNA bond_MG_=-O1P
MG-O2P MG . . . . DNA/RNA bond_MG_=-O2P
BR-C5 BR . . . . DNA/RNA bond_BR_=-C5
ILG_CD-N ILG . . . . polymer bond_ILG-CD_=N-polymer
ILG_CD-p ILG . . . . peptide bond_ILG-CD_=N-peptide
symmetry . . . . . . dummy_link
# --- LIST OF MODIFICATIONS ---
#
data_mod_list
loop_
_chem_mod.id
_chem_mod.name
_chem_mod.comp_id
_chem_mod.group_id
NH3 NH3-terminus . peptide
NH1 NH1-terminus . peptide
NH2 NH2-terminus_for_proline . peptide
NH2N NH2-terminus_proline_type_with_CN . peptide
COO COO-terminus . peptide
AA-STAND AA_to_residue_modification . peptide
AA-STPRO AA_to_residue_modification_for_proline . peptide
NA-STAND DNA/RNA_to_residue_modification . DNA/RNA
CM-COO CM-COO-terminus . polymer
5*END DNA/RNA-5*-terminus . DNA/RNA
3*END DNA/RNA-3*-terminus . DNA/RNA
p5*END DNA/RNA-p5*-terminus . DNA/RNA
p3*END DNA/RNA-p3*-terminus . DNA/RNA
FOR-N N-terminus_of_formyl . .
FOR-C C-terminus_of_formyl . .
G-N2 delete_N2_from_guanosine . DNA/RNA
DEL-O1 delete_O1_from_saccharide . pyranose
DEL-O2 delete_O2_from_saccharide . sacharid
DEL-HO2 delete_HO2_from_saccharide . pyranose
DEL-HO3 delete_HO3_from_saccharide . pyranose
DEL-HO4 delete_HO4_from_saccharide . pyranose
DEL-HO6 delete_HO6_from_saccharide . pyranose
DEL-OXT delete_OXT_from_peptide . peptide
DEL-HN1 delete_Hs_from_peptide . peptide
SUG-b-L change_sugar_to_beta_L . pyranose
SUG-a-D change_sugar_to_alpha_D . pyranose
SUG-b-D change_sugar_to_beta_D . pyranose
SUG-a-L change_sugar_to_alpha_L . pyranose
O1MET O1_metyl_of_sugar . pyranose
S2O4 O4_sulfonyl_of_GAL GAL-b-D .
PEPT-D change_peptide_to_D . peptide
1MA N1-metyl_of_adenosine . DNA/RNA
1MG N1-metyl_of_guanosine . DNA/RNA
2MG N2-metyl_of_guanosine . DNA/RNA
M2G N2-dimetyl_of_guanosine . DNA/RNA
O2*MET O2*_metyl . DNA/RNA
C5MET C5_metyl . DNA/RNA
N7MET N7_metyl . DNA/RNA
RNA-O2* delete_O2*_from_RNA . DNA/RNA
XYS-O1 delete_O1_from_XYS . .
B2C replace_B_to_C . peptide
B2C_D replace_B_to_C_for_D-peptide . peptide
RENAME change_monomer"s_name . .
TERMINUS chain_terminus_without_modification . .
DEL-HD22 delete_HD22_from_ASN ASN .
DEL-HG delete_HG_from_SER SER .
DEL-HG1 delete_HG1_from_THR THR .
--- SS ---
#
data_link_SS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
SS 1 SG 2 SG single 2.031 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
SS 1 CB 1 SG 2 SG 103.800 1.800
SS 1 SG 2 SG 2 CB 103.800 1.800
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
SS ss 1 CB 1 SG 2 SG 2 CB 90.00 10.0 2
--- MPR-CYS ---
#
data_link_MPR-CYS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
MPR-CYS 1 SG 2 SG single 2.031 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
MPR-CYS 1 CB 1 SG 2 SG 110.000 3.000
MPR-CYS 1 SG 2 SG 2 CB 110.000 3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
MPR-CYS ss 1 CB 1 SG 2 SG 2 CB 90.00 10.0 2
--- CYS-MPR ---
#
data_link_CYS-MPR
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
CYS-MPR 1 SG 2 SG single 2.031 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
CYS-MPR 1 CB 1 SG 2 SG 110.000 3.000
CYS-MPR 1 SG 2 SG 2 CB 110.000 3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
CYS-MPR ss 1 CB 1 SG 2 SG 2 CB 90.00 10.0 2
--- TRANS ---
#
data_link_TRANS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
TRANS 1 C 2 N single 1.329 .014
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
TRANS 1 O 1 C 2 N 123.000 1.600
TRANS 1 CA 1 C 2 N 116.200 2.000
TRANS 1 C 2 N 2 H 124.300 3.000
TRANS 1 C 2 N 2 CA 121.700 1.800
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
TRANS psi 1 N 1 CA 1 C 2 N 160.00 30.0 2
TRANS omega 1 CA 1 C 2 N 2 CA 180.00 5.0 0
TRANS phi 1 C 2 N 2 CA 2 C 60.00 20.0 3
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
TRANS plane1 1 CA .020
TRANS plane1 1 C .020
TRANS plane1 1 O .020
TRANS plane1 2 N .020
TRANS plane2 1 C .020
TRANS plane2 2 N .020
TRANS plane2 2 CA .020
TRANS plane2 2 H .020
--- PTRANS ---
#
data_link_PTRANS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
PTRANS 1 C 2 N single 1.341 .016
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
PTRANS 1 O 1 C 2 N 123.000 1.600
PTRANS 1 CA 1 C 2 N 116.900 1.500
PTRANS 1 C 2 N 2 CD 125.000 4.100
PTRANS 1 C 2 N 2 CA 122.600 5.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
PTRANS psi 1 N 1 CA 1 C 2 N 160.00 30.0 2
PTRANS omega 1 CA 1 C 2 N 2 CA 180.00 5.0 0
PTRANS phi 1 C 2 N 2 CA 2 C 60.00 20.0 3
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
PTRANS plane1 1 CA .020
PTRANS plane1 1 C .020
PTRANS plane1 1 O .020
PTRANS plane1 2 N .020
PTRANS plane2 1 C .050
PTRANS plane2 2 N .050
PTRANS plane2 2 CA .050
PTRANS plane2 2 CD .050
--- NMTRANS ---
#
data_link_NMTRANS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
NMTRANS 1 C 2 N single 1.329 .014
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
NMTRANS 1 O 1 C 2 N 123.000 1.600
NMTRANS 1 CA 1 C 2 N 116.200 2.000
NMTRANS 1 C 2 N 2 CN 124.300 3.000
NMTRANS 1 C 2 N 2 CA 121.700 1.800
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
NMTRANS psi 1 N 1 CA 1 C 2 N 160.00 30.0 2
NMTRANS omega 1 CA 1 C 2 N 2 CA 180.00 5.0 0
NMTRANS phi 1 C 2 N 2 CA 2 C 60.00 20.0 3
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
NMTRANS plane1 1 CA .020
NMTRANS plane1 1 C .020
NMTRANS plane1 1 O .020
NMTRANS plane1 2 N .020
NMTRANS plane2 1 C .050
NMTRANS plane2 2 N .050
NMTRANS plane2 2 CA .050
NMTRANS plane2 2 CN .050
--- CIS ---
#
data_link_CIS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
CIS 1 C 2 N single 1.329 .014
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
CIS 1 O 1 C 2 N 123.000 1.600
CIS 1 CA 1 C 2 N 116.200 2.000
CIS 1 C 2 N 2 H 124.300 3.000
CIS 1 C 2 N 2 CA 121.700 1.800
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
CIS psi 1 N 1 CA 1 C 2 N 160.00 30.0 2
CIS omega 1 CA 1 C 2 N 2 CA .00 5.0 0
CIS phi 1 C 2 N 2 CA 2 C 60.00 20.0 3
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
CIS plane1 1 CA .020
CIS plane1 1 C .020
CIS plane1 1 O .020
CIS plane1 2 N .020
CIS plane2 1 C .020
CIS plane2 2 N .020
CIS plane2 2 CA .020
CIS plane2 2 H .020
--- PCIS ---
#
data_link_PCIS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
PCIS 1 C 2 N single 1.341 .016
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
PCIS 1 O 1 C 2 N 123.000 1.600
PCIS 1 CA 1 C 2 N 116.900 1.500
PCIS 1 C 2 N 2 CD 125.000 4.100
PCIS 1 C 2 N 2 CA 122.600 5.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
PCIS psi 1 N 1 CA 1 C 2 N 160.00 30.0 2
PCIS omega 1 CA 1 C 2 N 2 CA .00 5.0 0
PCIS phi 1 C 2 N 2 CA 2 C 60.00 20.0 3
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
PCIS plane1 1 CA .020
PCIS plane1 1 C .020
PCIS plane1 1 O .020
PCIS plane1 2 N .020
PCIS plane2 1 C .050
PCIS plane2 2 N .050
PCIS plane2 2 CA .050
PCIS plane2 2 CD .050
--- NMCIS ---
#
data_link_NMCIS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
NMCIS 1 C 2 N single 1.329 .014
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
NMCIS 1 O 1 C 2 N 123.000 1.600
NMCIS 1 CA 1 C 2 N 116.200 2.000
NMCIS 1 C 2 N 2 CN 124.300 3.000
NMCIS 1 C 2 N 2 CA 121.700 1.800
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
NMCIS psi 1 N 1 CA 1 C 2 N 160.00 30.0 2
NMCIS omega 1 CA 1 C 2 N 2 CA .00 5.0 0
NMCIS phi 1 C 2 N 2 CA 2 C 60.00 20.0 3
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
NMCIS plane1 1 CA .020
NMCIS plane1 1 C .020
NMCIS plane1 1 O .020
NMCIS plane1 2 N .020
NMCIS plane2 1 C .050
NMCIS plane2 2 N .050
NMCIS plane2 2 CA .050
NMCIS plane2 2 CN .050
--- gap ---
#
data_link_gap
#
--- p ---
#
data_link_p
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
p 1 O3* 2 P single 1.600 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
p 1 O3* 2 P 2 O5* 103.000 3.000
p 1 O3* 2 P 2 O1P 108.000 3.000
p 1 O3* 2 P 2 O2P 108.000 3.000
p 1 C3* 1 O3* 2 P 120.000 3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
p epsil 1 C4* 1 C3* 1 O3* 2 P 190.00 30.0 3
p zeta 1 C3* 1 O3* 2 P 2 O5* 260.00 30.0 3
p alpha 1 O3* 2 P 2 O5* 2 C5* 300.00 20.0 3
--- FOR_C-N ---
#
data_link_FOR_C-N
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
FOR_C-N 1 C 2 N single 1.329 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
FOR_C-N 1 C 2 N 2 CA 121.700 3.000
FOR_C-N 1 O 1 C 2 N 123.000 3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
FOR_C-N var1 1 O 1 C 2 N 2 CA .00 30.0 2
--- FOR_C-C ---
#
data_link_FOR_C-C
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
FOR_C-C 1 C 2 C single 1.521 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
FOR_C-C 1 C 2 C 2 O 124.100 3.000
FOR_C-C 1 O 1 C 2 C 129.100 3.000
--- FOR-LYZ ---
#
data_link_FOR-LYZ
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
FOR-LYZ 1 NZ 2 C single 1.329 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
FOR-LYZ 2 C 1 NE 1 CE 111.000 3.000
FOR-LYZ 2 O 2 C 1 NZ 120.000 3.000
FOR-LYZ 2 OXT 2 C 1 NZ 120.000 3.000
FOR-LYZ 2 O 2 C 2 OXT 120.000 3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
FOR-LYZ var1 1 CD 1 CE 1 NZ 2 C 180.00 30.0 2
FOR-LYZ var2 1 CE 1 NZ 2 C 2 OXT 180.00 30.0 2
--- ACE_C-N ---
#
data_link_ACE_C-N
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
ACE_C-N 1 C 2 N single 1.329 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
ACE_C-N 1 C 2 N 2 CA 121.700 3.000
ACE_C-N 1 O 1 C 2 N 123.000 3.000
ACE_C-N 1 CH3 1 C 2 N 116.200 3.000
ACE_C-N 1 C 2 N 2 H 124.300 3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
ACE_C-N omega 1 CH3 1 C 2 N 2 CA 180.00 5.0 2
ACE_C-N phi 1 C 2 N 2 CA 2 C 60.00 20.0 3
--- AHT-ALA ---
#
data_link_AHT-ALA
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
AHT-ALA 1 N2 2 CB single 1.521 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
AHT-ALA 1 N2 2 CB 2 CA 109.900 3.000
AHT-ALA 1 C2 1 N2 2 CB 119.300 3.000
--- DFO-NME ---
#
data_link_DFO-NME
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
DFO-NME 1 C 2 N single 1.308 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
DFO-NME 1 C 2 N 2 CH3 123.400 3.000
DFO-NME 1 O 1 C 2 N 126.200 3.000
--- DFO_C-N ---
#
data_link_DFO_C-N
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
DFO_C-N 1 C 2 N single 1.340 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
DFO_C-N 1 O 1 C 2 N 129.100 3.000
DFO_C-N 1 C 2 N 2 CA 119.300 3.000
--- DFO_N-C ---
#
data_link_DFO_N-C
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
DFO_N-C 1 C 2 N single 1.340 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
DFO_N-C 1 O 1 C 2 N 129.100 3.000
DFO_N-C 1 C 2 N 2 CA 119.300 3.000
--- STA-NME ---
#
data_link_STA-NME
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
STA-NME 1 C 2 N single 1.308 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
STA-NME 1 C 2 N 2 CH3 123.400 3.000
STA-NME 1 O 1 C 2 N 126.200 3.000
--- STA_C-N ---
#
data_link_STA_C-N
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
STA_C-N 1 C 2 N single 1.340 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
STA_C-N 1 O 1 C 2 N 129.100 3.000
STA_C-N 1 C 2 N 2 CA 119.300 3.000
--- STA_N-C ---
#
data_link_STA_N-C
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
STA_N-C 1 C 2 N single 1.340 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
STA_N-C 1 O 1 C 2 N 129.100 3.000
STA_N-C 1 C 2 N 2 CA 119.300 3.000
--- STA_DFO ---
#
data_link_STA_DFO
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
STA_DFO 1 C 2 N single 1.340 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
STA_DFO 1 O 1 C 2 N 129.100 3.000
STA_DFO 1 C 2 N 2 CA 119.300 3.000
--- DFO_STA ---
#
data_link_DFO_STA
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
DFO_STA 1 C 2 N single 1.340 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
DFO_STA 1 O 1 C 2 N 129.100 3.000
DFO_STA 1 C 2 N 2 CA 119.300 3.000
--- STA_STA ---
#
data_link_STA_STA
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
STA_STA 1 C 2 N single 1.340 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
STA_STA 1 O 1 C 2 N 129.100 3.000
STA_STA 1 C 2 N 2 CA 119.300 3.000
--- DFO_DFO ---
#
data_link_DFO_DFO
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
DFO_DFO 1 C 2 N single 1.340 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
DFO_DFO 1 O 1 C 2 N 129.100 3.000
DFO_DFO 1 C 2 N 2 CA 119.300 3.000
--- IVA_C-N ---
#
data_link_IVA_C-N
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
IVA_C-N 1 C 2 N single 1.340 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
IVA_C-N 1 O 1 C 2 N 129.100 3.000
IVA_C-N 1 C 2 N 2 CA 119.300 3.000
--- BOC_C-N ---
#
data_link_BOC_C-N
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
BOC_C-N 1 C 2 N single 1.340 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
BOC_C-N 1 O1 1 C 2 N 129.100 3.000
BOC_C-N 1 C 2 N 2 CA 119.300 3.000
--- NME_N-C ---
#
data_link_NME_N-C
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
NME_N-C 1 C 2 N single 1.308 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
NME_N-C 1 O 1 C 2 N 126.200 3.000
NME_N-C 1 C 2 N 2 CH3 123.400 3.000
--- LINK_C-N ---
#
data_link_LINK_C-N
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
LINK_C-N 1 C 2 N single 1.329 .020
--- LINK_CNp ---
#
data_link_LINK_CNp
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
LINK_CNp 1 C 2 N single 1.329 .020
--- LINK_CpN ---
#
data_link_LINK_CpN
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
LINK_CpN 1 C 2 N single 1.329 .020
--- BETA1-2 ---
#
data_link_BETA1-2
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
BETA1-2 1 O2 2 C1 single 1.439 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
BETA1-2 1 C2 1 O2 2 C1 108.700 3.000
BETA1-2 1 O2 2 C1 2 O5 112.300 3.000
BETA1-2 1 O2 2 C1 2 C2 109.470 3.000
BETA1-2 1 O2 2 C1 2 H1 109.470 3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
BETA1-2 BETA_1 1 O2 2 C1 2 C2 2 C3 .00 20.0 1
BETA1-2 BETA_2 1 C2 1 O2 2 C1 2 C2 .00 20.0 1
BETA1-2 BETA_3 1 C1 1 C2 1 O2 2 C1 .00 20.0 1
loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
BETA1-2 2 C1 1 O2 2 O5 2 C2 positiv
--- BETA1-3 ---
#
data_link_BETA1-3
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
BETA1-3 1 O3 2 C1 single 1.439 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
BETA1-3 1 C3 1 O3 2 C1 108.700 3.000
BETA1-3 1 O3 2 C1 2 O5 112.300 3.000
BETA1-3 1 O3 2 C1 2 C2 109.470 3.000
BETA1-3 1 O3 2 C1 2 H1 109.470 3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
BETA1-3 BETA_1 1 O3 2 C1 2 C2 2 C3 .00 20.0 1
BETA1-3 BETA_2 1 C3 1 O3 2 C1 2 C2 .00 20.0 1
BETA1-3 BETA_3 1 C2 1 C3 1 O3 2 C1 .00 20.0 1
loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
BETA1-3 2 C1 1 O3 2 O5 2 C2 positiv
--- BETA2-3 ---
#
data_link_BETA2-3
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
BETA2-3 1 C2 2 O3 single 1.439 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
BETA2-3 1 C2 2 O3 2 C1 108.700 3.000
BETA2-3 1 C1 1 C2 2 O3 112.300 3.000
--- BETA1-4 ---
#
data_link_BETA1-4
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
BETA1-4 1 O4 2 C1 single 1.439 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
BETA1-4 1 C4 1 O4 2 C1 108.700 3.000
BETA1-4 1 O4 2 C1 2 O5 112.300 3.000
BETA1-4 1 O4 2 C1 2 C2 109.470 3.000
BETA1-4 1 O4 2 C1 2 H1 109.470 3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
BETA1-4 BETA_1 1 O4 2 C1 2 C2 2 C3 .00 20.0 1
BETA1-4 BETA_2 1 C4 1 O4 2 C1 2 C2 .00 20.0 1
BETA1-4 BETA_3 1 C3 1 C4 1 O4 2 C1 .00 20.0 1
loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
BETA1-4 2 C1 1 O4 2 O5 2 C2 positiv
--- BETA1-6 ---
#
data_link_BETA1-6
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
BETA1-6 1 O6 2 C1 single 1.439 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
BETA1-6 1 C6 1 O6 2 C1 108.700 3.000
BETA1-6 1 O6 2 C1 2 O5 112.300 3.000
BETA1-6 1 O6 2 C1 2 C2 109.470 3.000
BETA1-6 1 O6 2 C1 2 H1 109.470 3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
BETA1-6 BETA_1 1 O6 2 C1 2 C2 2 C3 .00 20.0 1
BETA1-6 BETA_2 1 C6 1 O6 2 C1 2 C2 .00 20.0 1
BETA1-6 BETA_3 1 C5 1 C6 1 O6 2 C1 .00 20.0 1
loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
BETA1-6 2 C1 1 O6 2 O5 2 C2 positiv
--- ALPHA1-2 ---
#
data_link_ALPHA1-2
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
ALPHA1-2 1 O2 2 C1 single 1.439 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
ALPHA1-2 1 C2 1 O2 2 C1 108.700 3.000
ALPHA1-2 1 O2 2 C1 2 O5 112.300 3.000
ALPHA1-2 1 O2 2 C1 2 C2 109.470 3.000
ALPHA1-2 1 O2 2 C1 2 H1 109.470 3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
ALPHA1-2 ALPHA_1 1 O2 2 C1 2 C2 2 C3 .00 20.0 1
ALPHA1-2 ALPHA_2 1 C2 1 O2 2 C1 2 C2 .00 20.0 1
ALPHA1-2 ALPHA_3 1 C1 1 C2 1 O2 2 C1 .00 20.0 1
loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
ALPHA1-2 2 C1 1 O2 2 O5 2 C2 negativ
--- ALPHA1-3 ---
#
data_link_ALPHA1-3
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
ALPHA1-3 1 O3 2 C1 single 1.439 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
ALPHA1-3 1 C3 1 O3 2 C1 108.700 3.000
ALPHA1-3 1 O3 2 C1 2 O5 112.300 3.000
ALPHA1-3 1 O3 2 C1 2 C2 109.470 3.000
ALPHA1-3 1 O3 2 C1 2 H1 109.470 3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
ALPHA1-3 ALPHA_1 1 O3 2 C1 2 C2 2 C3 .00 20.0 1
ALPHA1-3 ALPHA_2 1 C3 1 O3 2 C1 2 C2 .00 20.0 1
ALPHA1-3 ALPHA_3 1 C2 1 C3 1 O3 2 C1 .00 20.0 1
loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
ALPHA1-3 2 C1 1 O3 2 O5 2 C2 negativ
--- ALPHA2-3 ---
#
data_link_ALPHA2-3
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
ALPHA2-3 1 C2 2 O3 single 1.439 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
ALPHA2-3 1 C2 2 O3 2 C3 108.700 3.000
ALPHA2-3 1 C1 1 C2 2 O3 112.300 3.000
--- ALPHA1-4 ---
#
data_link_ALPHA1-4
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
ALPHA1-4 1 O4 2 C1 single 1.439 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
ALPHA1-4 1 C4 1 O4 2 C1 108.700 3.000
ALPHA1-4 1 O4 2 C1 2 O5 112.300 3.000
ALPHA1-4 1 O4 2 C1 2 C2 109.470 3.000
ALPHA1-4 1 O4 2 C1 2 H1 109.470 3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
ALPHA1-4 ALPHA_1 1 O4 2 C1 2 C2 2 C3 .00 20.0 1
ALPHA1-4 ALPHA_2 1 C4 1 O4 2 C1 2 C2 .00 20.0 1
ALPHA1-4 ALPHA_3 1 C3 1 C4 1 O4 2 C1 .00 20.0 1
loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
ALPHA1-4 2 C1 1 O4 2 O5 2 C2 negativ
--- ALPHA1-6 ---
#
data_link_ALPHA1-6
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
ALPHA1-6 1 O6 2 C1 single 1.439 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
ALPHA1-6 1 C6 1 O6 2 C1 108.700 3.000
ALPHA1-6 1 O6 2 C1 2 O5 112.300 3.000
ALPHA1-6 1 O6 2 C1 2 C2 109.470 3.000
ALPHA1-6 1 O6 2 C1 2 H1 109.470 3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
ALPHA1-6 ALPHA_1 1 O6 2 C1 2 C2 2 C3 .00 20.0 1
ALPHA1-6 ALPHA_2 1 C6 1 O6 2 C1 2 C2 .00 20.0 1
ALPHA1-6 ALPHA_3 1 C5 1 C6 1 O6 2 C1 .00 20.0 1
loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
ALPHA1-6 2 C1 1 O6 2 O5 2 C2 negativ
--- MAN-SER ---
#
data_link_MAN-SER
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
MAN-SER 1 C1 2 OG single 1.439 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
MAN-SER 1 C1 2 OG 2 CB 108.700 3.000
MAN-SER 1 O5 1 C1 2 OG 112.300 3.000
--- NAG-SER ---
#
data_link_NAG-SER
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
NAG-SER 1 C1 2 OG single 1.439 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
NAG-SER 1 C1 2 OG 2 CB 108.700 3.000
NAG-SER 1 O5 1 C1 2 OG 112.300 3.000
--- NAG-THR ---
#
data_link_NAG-THR
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
NAG-THR 1 C1 2 OG1 single 1.439 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
NAG-THR 1 C1 2 OG1 2 CB 108.700 3.000
NAG-THR 1 O5 1 C1 2 OG1 112.300 3.000
--- MAN-THR ---
#
data_link_MAN-THR
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
MAN-THR 1 C1 2 OG1 single 1.439 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
MAN-THR 1 C1 2 OG1 2 CB 108.700 3.000
MAN-THR 1 O5 1 C1 2 OG1 112.300 3.000
--- NAG-ASN ---
#
data_link_NAG-ASN
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
NAG-ASN 1 C1 2 ND2 single 1.439 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
NAG-ASN 1 C1 2 ND2 2 CG 121.000 3.000
NAG-ASN 1 C1 2 ND2 2 HD2 119.000 3.000
NAG-ASN 1 O5 1 C1 2 ND2 112.300 3.000
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
NAG-ASN plane1 1 C1 .020
NAG-ASN plane1 2 ND2 .020
NAG-ASN plane1 2 CG .020
NAG-ASN plane1 2 OD1 .020
NAG-ASN plane1 2 CB .020
NAG-ASN plane1 2 HD21 .020
--- MAN-ASN ---
#
data_link_MAN-ASN
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
MAN-ASN 1 C1 2 ND2 single 1.439 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
MAN-ASN 1 C1 2 ND2 2 CG 108.700 3.000
MAN-ASN 1 O5 1 C1 2 ND2 112.300 3.000
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
MAN-ASN plane1 1 C1 .020
MAN-ASN plane1 2 ND2 .020
MAN-ASN plane1 2 CG .020
MAN-ASN plane1 2 OD1 .020
MAN-ASN plane1 2 CB .020
MAN-ASN plane1 2 HD21 .020
--- XYS-THR ---
#
data_link_XYS-THR
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
XYS-THR 1 C1 2 OG1 single 1.413 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
XYS-THR 1 C1 2 OG1 2 CB 118.700 3.000
XYS-THR 1 O5 1 C1 2 OG1 116.100 3.000
--- XYS-SER ---
#
data_link_XYS-SER
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
XYS-SER 1 C1 2 OG single 1.413 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
XYS-SER 1 C1 2 OG 2 CB 118.700 3.000
XYS-SER 1 O5 1 C1 2 OG 116.100 3.000
--- XYS-ASN ---
#
data_link_XYS-ASN
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
XYS-ASN 1 C1 2 ND2 single 1.439 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
XYS-ASN 1 C1 2 ND2 2 CG 118.700 3.000
XYS-ASN 1 O5 1 C1 2 ND2 116.100 3.000
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
XYS-ASN plane1 1 C1 .020
XYS-ASN plane1 2 ND2 .020
XYS-ASN plane1 2 CG .020
XYS-ASN plane1 2 OD1 .020
XYS-ASN plane1 2 CB .020
XYS-ASN plane1 2 HD21 .020
--- ZN-CYS ---
#
data_link_ZN-CYS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
ZN-CYS 1 ZN 2 SG single 2.340 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
ZN-CYS 1 ZN 2 SG 2 CB 109.000 3.000
--- FE-CYS ---
#
data_link_FE-CYS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
FE-CYS 1 FE 2 SG single 2.260 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
FE-CYS 1 FE 2 SG 2 CB 109.470 3.000
--- SFN-TYR ---
#
data_link_SFN-TYR
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
SFN-TYR 1 S 2 OH single 1.669 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
SFN-TYR 1 S 2 OH 2 CZ 120.000 3.000
SFN-TYR 1 O3 1 S 2 OH 98.000 3.000
--- CH2-N2 ---
#
data_link_CH2-N2
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
CH2-N2 1 CH2 2 N2 single 1.465 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
CH2-N2 1 CH2 2 N2 2 C2 111.100 3.000
--- DM1-CH2 ---
#
data_link_DM1-CH2
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
DM1-CH2 1 N3* 2 CH2 single 1.529 .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
DM1-CH2 1 C3* 1 N3* 2 CH2 117.400 3.000
--- CH3-N1 ---
#
data_link_CH3-N1
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
CH3-N1 1 C 2 N1 single 1.465 .020
--- CH3-O2* ---
#
data_link_CH3-O2*
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
CH3-O2* 1 C 2 O2* single 1.410 .020
--- MG-O1P ---
#
data_link_MG-O1P
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
MG-O1P 1 MG 2 O1P single 2.180 .020
--- MG-O2P ---
#
data_link_MG-O2P
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
MG-O2P 1 MG 2 O2P single 2.180 .020
--- BR-C5 ---
#
data_link_BR-C5
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
BR-C5 1 BR 2 C5 single 1.820 .020
--- ILG_CD-N ---
#
data_link_ILG_CD-N
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
ILG_CD-N 1 CD 2 N . 1.330 .020
--- ILG_CD-p ---
#
data_link_ILG_CD-p
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
ILG_CD-p 1 CD 2 N . 1.330 .020
--- symmetry ---
#
data_link_symmetry
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
symmetry 0 . 0 . . .000 .020
--- NH3 ---
#
data_mod_NH3
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
NH3 change N N . NT3 -.200
NH3 add . H1 H HNT3 .100
NH3 add . H2 H HNT3 .100
NH3 add . H3 H HNT3 .100
NH3 delete H . . . .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
NH3 change N n/a . CA START
NH3 add H1 N . . .
NH3 add H2 N . . .
NH3 add H3 N . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
NH3 add N H1 single .960 .020
NH3 add N H2 single .960 .020
NH3 add N H3 single .960 .020
NH3 change N CA single 1.491 .021
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
NH3 add H2 N H3 109.470 3.000
NH3 add H3 N CA 109.470 3.000
NH3 add H2 N CA 109.470 3.000
NH3 add H1 N H2 109.470 3.000
NH3 add H1 N H3 109.470 3.000
NH3 add H1 N CA 109.470 3.000
--- NH1 ---
#
data_mod_NH1
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
NH1 change N N . NH1 .000
NH1 add . HN H HNH1 .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
NH1 change N n/a . CA START
NH1 add HN N . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
NH1 add N HN single .960 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
NH1 add HN N CA 120.000 3.000
NH1 add HN N CD 120.000 3.000
--- NH2 ---
#
data_mod_NH2
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
NH2 change N N . NH2 .000
NH2 add . HN1 H HNH2 .000
NH2 add . HN2 H HNH2 .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
NH2 change N n/a . CA START
NH2 add HN1 N . . .
NH2 add HN2 N . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
NH2 add N HN1 single .960 .020
NH2 add N HN2 single .960 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
NH2 add HN1 N CA 109.470 3.000
NH2 add HN2 N CD 109.470 3.000
NH2 add HN1 N HN2 109.470 3.000
--- NH2N ---
#
data_mod_NH2N
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
NH2N change N N . NH2 .000
NH2N add . HN1 H HNH2 .000
NH2N add . HN2 H HNH2 .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
NH2N change N n/a . CA START
NH2N add HN1 N . . .
NH2N add HN2 N . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
NH2N add N HN1 single .960 .020
NH2N add N HN2 single .960 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
NH2N add HN1 N CA 109.470 3.000
NH2N add HN2 N CN 109.470 3.000
NH2N add HN1 N HN2 109.470 3.000
--- COO ---
#
data_mod_COO
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
COO change C C . C .340
COO change O O . OC -.350
COO add . OXT O OC -.350
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
COO add OXT C . . END
COO change C n/a . OXT .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
COO change C O deloc 1.231 .020
COO add C OXT deloc 1.231 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
COO change CA C O 121.000 3.000
COO add CA C OXT 121.000 3.000
COO add O C OXT 118.000 3.000
loop_
_chem_mod_tor.mod_id
_chem_mod_tor.function
_chem_mod_tor.id
_chem_mod_tor.atom_id_1
_chem_mod_tor.atom_id_2
_chem_mod_tor.atom_id_3
_chem_mod_tor.atom_id_4
_chem_mod_tor.new_value_angle
_chem_mod_tor.new_value_angle_esd
_chem_mod_tor.new_period
COO add psi N CA C OXT 160.00 30.0 2
loop_
_chem_mod_plane_atom.mod_id
_chem_mod_plane_atom.function
_chem_mod_plane_atom.plane_id
_chem_mod_plane_atom.atom_id
_chem_mod_plane_atom.new_dist_esd
COO add oxt C .020
COO add oxt CA .020
COO add oxt O .020
COO add oxt OXT .020
--- AA-STAND ---
#
data_mod_AA-STAND
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
AA-STAND change N N . NH1 -.204
AA-STAND delete H . . . .000
AA-STAND delete HN . . . .000
AA-STAND delete H1 . . . .000
AA-STAND delete H2 . . . .000
AA-STAND delete H3 . . . .000
AA-STAND delete HN1 . . . .000
AA-STAND delete HN2 . . . .000
AA-STAND delete HN3 . . . .000
AA-STAND delete OXT . . . .000
AA-STAND delete HXT . . . .000
AA-STAND add . H H HNH1 .204
AA-STAND change C C . C .318
AA-STAND change O O . O -.422
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
AA-STAND change N n/a . . START
AA-STAND change C CA . . END
AA-STAND add H N . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
AA-STAND add N H single .860 .020
AA-STAND change N CA single 1.458 .021
AA-STAND change C O double 1.231 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
AA-STAND add H N CA 114.000 3.000
AA-STAND change CA C O 120.800 1.700
--- AA-STPRO ---
#
data_mod_AA-STPRO
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
AA-STPRO change N N . N -.048
AA-STPRO delete H . . . .000
AA-STPRO delete HN . . . .000
AA-STPRO delete H1 . . . .000
AA-STPRO delete H2 . . . .000
AA-STPRO delete H3 . . . .000
AA-STPRO delete HN1 . . . .000
AA-STPRO delete HN2 . . . .000
AA-STPRO delete HN3 . . . .000
AA-STPRO delete OXT . . . .000
AA-STPRO delete HXT . . . .000
AA-STPRO change C C . C .318
AA-STPRO change O O . O -.422
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
AA-STPRO change N n/a . . START
AA-STPRO change C CA . . END
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
AA-STPRO change N CA single 1.458 .021
AA-STPRO change C O double 1.231 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
AA-STPRO change CA C O 120.000 1.700
--- NA-STAND ---
#
data_mod_NA-STAND
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
NA-STAND delete O3T . . . .000
NA-STAND delete O3P . . . .000
NA-STAND delete HOP1 . . . .000
NA-STAND delete HOP2 . . . .000
NA-STAND delete HOP3 . . . .000
NA-STAND change O3* . . OC2 .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
NA-STAND add P n/a . . START
--- CM-COO ---
#
data_mod_CM-COO
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
CM-COO change C C . C .340
CM-COO change O O . OC -.350
CM-COO add . OXT O OC -.350
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
CM-COO add OXT C . . END
CM-COO change C n/a . OXT .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
CM-COO change C O deloc 1.231 .020
CM-COO add C OXT deloc 1.231 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
CM-COO change CM C O 121.000 3.000
CM-COO add CM C OXT 121.000 3.000
loop_
_chem_mod_tor.mod_id
_chem_mod_tor.function
_chem_mod_tor.id
_chem_mod_tor.atom_id_1
_chem_mod_tor.atom_id_2
_chem_mod_tor.atom_id_3
_chem_mod_tor.atom_id_4
_chem_mod_tor.new_value_angle
_chem_mod_tor.new_value_angle_esd
_chem_mod_tor.new_period
CM-COO add psi CH CM C OXT 160.00 30.0 2
--- 5*END ---
#
data_mod_5*END
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
5*END delete P . . . .000
5*END delete O1P . . . .000
5*END delete O2P . . . .000
5*END change O5* O5* . OH1 -.212
5*END add . HO5* H HOH1 .142
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
5*END delete P n/a . . .
5*END delete O1P n/a . . .
5*END delete O2P n/a . . .
5*END change O5* n/a . C5* START
5*END add HO5* O5* . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
5*END add O5* HO5* single .980 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
5*END add C5* O5* HO5* 120.000 3.000
--- 3*END ---
#
data_mod_3*END
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
3*END change O3* O3* . OH1 -.257
3*END add . HO3* H HOH1 .156
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
3*END change O3* C3* . . END
3*END add HO3* O3* . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
3*END add O3* HO3* single .980 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
3*END add C3* O3* HO3* 120.000 3.000
loop_
_chem_mod_tor.mod_id
_chem_mod_tor.function
_chem_mod_tor.id
_chem_mod_tor.atom_id_1
_chem_mod_tor.atom_id_2
_chem_mod_tor.atom_id_3
_chem_mod_tor.atom_id_4
_chem_mod_tor.new_value_angle
_chem_mod_tor.new_value_angle_esd
_chem_mod_tor.new_period
3*END add hh C4* C3* O3* HO3* .00 30.0 3
--- p5*END ---
#
data_mod_p5*END
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
p5*END add . O3T O OP -.340
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
p5*END change P O3T . O5* .
p5*END add O3T n/a . P START
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
p5*END add O3T P deloc 1.480 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
p5*END add O3T P O1P 109.470 3.000
p5*END add O3T P O2P 109.470 3.000
p5*END add O3T P O5* 109.470 3.000
--- p3*END ---
#
data_mod_p3*END
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
p3*END change O3* O3* . OH1 -.257
p3*END add . HO3* H HOH1 .156
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
p3*END change O3* C3* . . END
p3*END add HO3* O3* . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
p3*END add O3* HO3* single .980 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
p3*END add C3* O3* HO3* 120.000 3.000
loop_
_chem_mod_tor.mod_id
_chem_mod_tor.function
_chem_mod_tor.id
_chem_mod_tor.atom_id_1
_chem_mod_tor.atom_id_2
_chem_mod_tor.atom_id_3
_chem_mod_tor.atom_id_4
_chem_mod_tor.new_value_angle
_chem_mod_tor.new_value_angle_esd
_chem_mod_tor.new_period
p3*END add hh C4* C3* O3* HO3* .00 30.0 3
--- FOR-N ---
#
data_mod_FOR-N
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
FOR-N add . H H HC1 .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
FOR-N add H C . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
FOR-N add C H single .960 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
FOR-N add H C O 121.000 3.000
--- FOR-C ---
#
data_mod_FOR-C
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
FOR-C change O O . OC -.350
FOR-C add . OXT O OC -.350
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
FOR-C add OXT C . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
FOR-C change C O deloc 1.231 .020
FOR-C add C OXT deloc 1.231 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
FOR-C add O C OXT 120.000 3.000
--- G-N2 ---
#
data_mod_G-N2
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
G-N2 delete N2 . . . .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
G-N2 delete N2 n/a . . .
--- DEL-O1 ---
#
data_mod_DEL-O1
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
DEL-O1 delete O1 . . . .000
DEL-O1 delete HO1 . . . .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
DEL-O1 delete O1 n/a . . .
DEL-O1 delete HO1 n/a . . .
--- DEL-O2 ---
#
data_mod_DEL-O2
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
DEL-O2 delete O2 . . . .000
DEL-O2 delete HO2 . . . .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
DEL-O2 delete O2 n/a . . .
DEL-O2 delete HO2 n/a . . .
--- DEL-HO2 ---
#
data_mod_DEL-HO2
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
DEL-HO2 delete HO2 . . . .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
DEL-HO2 change O2 n/a . . END
--- DEL-HO3 ---
#
data_mod_DEL-HO3
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
DEL-HO3 delete HO3 . . . .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
DEL-HO3 change O3 n/a . . END
--- DEL-HO4 ---
#
data_mod_DEL-HO4
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
DEL-HO4 delete HO4 . . . .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
DEL-HO4 change O4 n/a . . END
--- DEL-HO6 ---
#
data_mod_DEL-HO6
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
DEL-HO6 delete HO6 . . . .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
DEL-HO6 change O6 n/a . . END
--- DEL-OXT ---
#
data_mod_DEL-OXT
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
DEL-OXT delete OXT . . . .000
DEL-OXT change O . O . .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
DEL-OXT delete OXT n/a . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
DEL-OXT change C O double 1.231 .020
--- DEL-HN1 ---
#
data_mod_DEL-HN1
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
DEL-HN1 delete H2 . . . .000
DEL-HN1 delete H3 . . . .000
DEL-HN1 change H1 H . . .000
DEL-HN1 change N . . NH1 .000
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
DEL-HN1 change N H single .960 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
DEL-HN1 change H N CA 114.000 3.000
--- SUG-b-L ---
#
data_mod_SUG-b-L
#
loop_
_chem_mod_chir.mod_id
_chem_mod_chir.function
_chem_mod_chir.atom_id_centre
_chem_mod_chir.atom_id_1
_chem_mod_chir.atom_id_2
_chem_mod_chir.atom_id_3
_chem_mod_chir.new_volume_sign
SUG-b-L change C5 C4 O5 C6 negativ
SUG-b-L change C1 O1 O5 C2 positiv
--- SUG-a-D ---
#
data_mod_SUG-a-D
#
loop_
_chem_mod_chir.mod_id
_chem_mod_chir.function
_chem_mod_chir.atom_id_centre
_chem_mod_chir.atom_id_1
_chem_mod_chir.atom_id_2
_chem_mod_chir.atom_id_3
_chem_mod_chir.new_volume_sign
SUG-a-D change C5 C4 O5 C6 positiv
SUG-a-D change C1 O1 O5 C2 negativ
--- SUG-b-D ---
#
data_mod_SUG-b-D
#
loop_
_chem_mod_chir.mod_id
_chem_mod_chir.function
_chem_mod_chir.atom_id_centre
_chem_mod_chir.atom_id_1
_chem_mod_chir.atom_id_2
_chem_mod_chir.atom_id_3
_chem_mod_chir.new_volume_sign
SUG-b-D change C5 C4 O5 C6 positiv
SUG-b-D change C1 O1 O5 C2 positiv
--- SUG-a-L ---
#
data_mod_SUG-a-L
#
loop_
_chem_mod_chir.mod_id
_chem_mod_chir.function
_chem_mod_chir.atom_id_centre
_chem_mod_chir.atom_id_1
_chem_mod_chir.atom_id_2
_chem_mod_chir.atom_id_3
_chem_mod_chir.new_volume_sign
SUG-a-L change C5 C4 O5 C6 negativ
SUG-a-L change C1 O1 O5 C2 negativ
--- O1MET ---
#
data_mod_O1MET
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
O1MET change O1 . . O2 .000
O1MET delete HO1 . . . .000
O1MET add . CM C CH3 .000
O1MET add . HM1 H HCH .000
O1MET add . HM2 H HGH .000
O1MET add . HM3 H HCH .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
O1MET change O1 C1 . CM .
O1MET delete HO1 n/a . . .
O1MET add CM O1 . HM3 .
O1MET add HM1 CM . . .
O1MET add HM2 CM . . .
O1MET add HM3 CM . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
O1MET add O1 CM single 1.420 .020
O1MET add CM HM1 single .960 .020
O1MET add CM HM2 single .960 .020
O1MET add CM HM3 single .960 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
O1MET add C1 O1 CM 120.000 3.000
O1MET add O1 CM HM1 109.470 3.000
O1MET add O1 CM HM2 109.470 3.000
O1MET add O1 CM HM3 109.470 3.000
O1MET add HM2 CM HM1 109.470 3.000
O1MET add HM3 CM HM1 109.470 3.000
O1MET add HM3 CM HM2 109.470 3.000
--- S2O4 ---
#
data_mod_S2O4
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
S2O4 change O4 . . O2 .000
S2O4 delete HO4 . . . .000
S2O4 add . S S S .000
S2O4 add . O1S O O .000
S2O4 add . O2S O O .000
S2O4 add . O3S O O .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
S2O4 change O4 C4 . S .
S2O4 delete HO4 n/a . . .
S2O4 add S O4 . O3S .
S2O4 add O1S S . . .
S2O4 add O2S S . . .
S2O4 add O3S S . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
S2O4 add O4 S single 1.590 .020
S2O4 add S O1S deloc 1.440 .020
S2O4 add S O2S deloc 1.440 .020
S2O4 add S O3S deloc 1.440 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
S2O4 add C4 O4 S 120.000 3.000
S2O4 add O4 S O1S 109.470 3.000
S2O4 add O4 S O2S 109.470 3.000
S2O4 add O4 S O3S 109.470 3.000
S2O4 add O2S S O1S 109.470 3.000
S2O4 add O3S S O1S 109.470 3.000
S2O4 add O3S S O2S 109.470 3.000
--- PEPT-D ---
#
data_mod_PEPT-D
#
loop_
_chem_mod_chir.mod_id
_chem_mod_chir.function
_chem_mod_chir.atom_id_centre
_chem_mod_chir.atom_id_1
_chem_mod_chir.atom_id_2
_chem_mod_chir.atom_id_3
_chem_mod_chir.new_volume_sign
PEPT-D change CA N CB C positiv
--- 1MA ---
#
data_mod_1MA
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
1MA change N1 . . NR6 .000
1MA add . C1 C CH3 .000
1MA add . H11 H HCH .000
1MA add . H12 H HGH .000
1MA add . H13 H HCH .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
1MA add C1 N1 . H13 .
1MA add H11 C1 . . .
1MA add H12 C1 . . .
1MA add H13 C1 . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
1MA add C1 N1 single 1.465 .020
1MA add C1 H11 single .960 .020
1MA add C1 H12 single .960 .020
1MA add C1 H13 single .960 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
1MA add N1 C1 H11 109.470 3.000
1MA add N1 C1 H12 109.470 3.000
1MA add N1 C1 H13 109.470 3.000
1MA add H12 C1 H11 109.470 3.000
1MA add H13 C1 H11 109.470 3.000
1MA add H13 C1 H12 109.470 3.000
--- 1MG ---
#
data_mod_1MG
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
1MG change N1 . . NR6 .000
1MG add . C1A C CH3 .000
1MG add . H1A1 H HCH .000
1MG add . H1A2 H HGH .000
1MG add . H1A3 H HCH .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
1MG add C1A N1 . H1A3 .
1MG add H1A1 C1A . . .
1MG add H1A2 C1A . . .
1MG add H1A3 C1A . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
1MG add C1A N1 single 1.465 .020
1MG add C1A H1A1 single .960 .020
1MG add C1A H1A2 single .960 .020
1MG add C1A H1A3 single .960 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
1MG add N1 C1A H1A1 109.470 3.000
1MG add N1 C1A H1A2 109.470 3.000
1MG add N1 C1A H1A3 109.470 3.000
1MG add H1A2 C1A H1A1 109.470 3.000
1MG add H1A3 C1A H1A1 109.470 3.000
1MG add H1A3 C1A H1A2 109.470 3.000
--- 2MG ---
#
data_mod_2MG
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
2MG change N2 . . NH1 .000
2MG add . C2A C CH3 .000
2MG add . H2A1 H HCH .000
2MG add . H2A2 H HGH .000
2MG add . H2A3 H HCH .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
2MG change N2 C2 . C2A .
2MG add C2A N2 . H2A3 .
2MG add H2A1 C2A . . .
2MG add H2A2 C2A . . .
2MG add H2A3 C2A . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
2MG add C2A N2 single 1.465 .020
2MG add C2A H2A1 single .960 .020
2MG add C2A H2A2 single .960 .020
2MG add C2A H2A3 single .960 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
2MG add C2 N2 C2A 115.000 3.000
2MG add N2 C2A H2A1 109.470 3.000
2MG add N2 C2A H2A2 109.470 3.000
2MG add N2 C2A H2A3 109.470 3.000
2MG add H2A2 C2A H2A1 109.470 3.000
2MG add H2A3 C2A H2A1 109.470 3.000
2MG add H2A3 C2A H2A2 109.470 3.000
--- M2G ---
#
data_mod_M2G
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
M2G change N2 . . N .000
M2G add . C2A C CH3 .000
M2G add . H2A1 H HCH .000
M2G add . H2A2 H HGH .000
M2G add . H2A3 H HCH .000
M2G add . C2B C CH3 .000
M2G add . H2B1 H HCH .000
M2G add . H2B2 H HGH .000
M2G add . H2B3 H HCH .000
M2G delete H21 . . . .000
M2G delete H22 . . . .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
M2G change N2 C2 . C2A .
M2G add C2A N2 . H2A3 .
M2G add H2A1 C2A . . .
M2G add H2A2 C2A . . .
M2G add H2A3 C2A . . .
M2G add C2B N2 . H2B3 .
M2G add H2B1 C2B . . .
M2G add H2B2 C2B . . .
M2G add H2B3 C2B . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
M2G add C2A N2 single 1.465 .020
M2G add C2A H2A1 single .960 .020
M2G add C2A H2A2 single .960 .020
M2G add C2A H2A3 single .960 .020
M2G add C2B N2 single 1.465 .020
M2G add C2B H2B1 single .960 .020
M2G add C2B H2B2 single .960 .020
M2G add C2B H2B3 single .960 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
M2G add C2 N2 C2A 118.000 3.000
M2G add C2 N2 C2B 118.000 3.000
M2G add C2A N2 C2B 124.000 3.000
M2G add N2 C2A H2A1 109.470 3.000
M2G add N2 C2A H2A2 109.470 3.000
M2G add N2 C2A H2A3 109.470 3.000
M2G add H2A2 C2A H2A1 109.470 3.000
M2G add H2A3 C2A H2A1 109.470 3.000
M2G add H2A3 C2A H2A2 109.470 3.000
M2G add N2 C2B H2B1 109.470 3.000
M2G add N2 C2B H2B2 109.470 3.000
M2G add N2 C2B H2B3 109.470 3.000
M2G add H2B2 C2B H2B1 109.470 3.000
M2G add H2B3 C2B H2B1 109.470 3.000
M2G add H2B3 C2B H2B2 109.470 3.000
--- O2*MET ---
#
data_mod_O2*MET
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
O2*MET change O2* . . OC2 .000
O2*MET delete HO2* . . . .000
O2*MET add . C2A C CH3 .000
O2*MET add . H2A1 H HCH .000
O2*MET add . H2A2 H HGH .000
O2*MET add . H2A3 H HCH .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
O2*MET change O2* C2* . C2A .
O2*MET add C2A O2* . H2A3 .
O2*MET add H2A1 C2A . . .
O2*MET add H2A2 C2A . . .
O2*MET add H2A3 C2A . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
O2*MET add O2* C2A single 1.420 .020
O2*MET add C2A H2A1 single .960 .020
O2*MET add C2A H2A2 single .960 .020
O2*MET add C2A H2A3 single .960 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
O2*MET add C2* O2* C2A 120.000 3.000
O2*MET add O2* C2A H2A1 109.470 3.000
O2*MET add O2* C2A H2A2 109.470 3.000
O2*MET add O2* C2A H2A3 109.470 3.000
O2*MET add H2A2 C2A H2A1 109.470 3.000
O2*MET add H2A3 C2A H2A1 109.470 3.000
O2*MET add H2A3 C2A H2A2 109.470 3.000
--- C5MET ---
#
data_mod_C5MET
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
C5MET change C5 . . CR6 .000
C5MET add . C5A C CH3 .000
C5MET add . H5A1 H HCH .000
C5MET add . H5A2 H HGH .000
C5MET add . H5A3 H HCH .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
C5MET add C5A C5 . H5A3 .
C5MET add H5A1 C5A . . .
C5MET add H5A2 C5A . . .
C5MET add H5A3 C5A . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
C5MET add C5A C5 single 1.500 .020
C5MET add C5A H5A1 single .960 .020
C5MET add C5A H5A2 single .960 .020
C5MET add C5A H5A3 single .960 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
C5MET add C4 C5 C5A 122.000 3.000
C5MET add C6 C5 C5A 118.000 3.000
C5MET add C5 C5A H5A2 109.470 3.000
C5MET add C5 C5A H5A3 109.470 3.000
C5MET add H5A2 C5A H5A1 109.470 3.000
C5MET add H5A3 C5A H5A1 109.470 3.000
C5MET add H5A3 C5A H5A2 109.470 3.000
--- N7MET ---
#
data_mod_N7MET
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
N7MET change N7 . . NR5 .000
N7MET add . C7 C CH3 .000
N7MET add . H71 H HCH .000
N7MET add . H72 H HGH .000
N7MET add . H73 H HCH .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
N7MET add C7 N7 . H73 .
N7MET add H71 C7 . . .
N7MET add H72 C7 . . .
N7MET add H73 C7 . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
N7MET add C7 N7 single 1.465 .020
N7MET add C7 H71 single .960 .020
N7MET add C7 H72 single .960 .020
N7MET add C7 H73 single .960 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
N7MET add C5 N7 C7 126.000 3.000
N7MET add C8 N7 C7 126.000 3.000
N7MET add N7 C7 H71 109.470 3.000
N7MET add N7 C7 H72 109.470 3.000
N7MET add N7 C7 H73 109.470 3.000
N7MET add H72 C7 H71 109.470 3.000
N7MET add H73 C7 H71 109.470 3.000
N7MET add H73 C7 H72 109.470 3.000
--- RNA-O2* ---
#
data_mod_RNA-O2*
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
RNA-O2* delete O2* . . . .000
RNA-O2* delete HO2* . . . .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
RNA-O2* delete O2* n/a . . .
RNA-O2* delete HO2* n/a . . .
--- XYS-O1 ---
#
data_mod_XYS-O1
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
XYS-O1 delete O1 . . . .000
XYS-O1 delete HO1 . . . .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
XYS-O1 delete O1 n/a . . .
XYS-O1 delete HO1 n/a . . .
--- B2C ---
#
data_mod_B2C
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
B2C change N N . NT3 -.200
B2C add . H1 H HNT3 .100
B2C add . H2 H HNT3 .100
B2C add . H3 H HNT3 .100
B2C delete H . . . .000
B2C change C B B B .000
B2C change O O1 O O .000
B2C add . O2 O O .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
B2C change N n/a . CA START
B2C add H1 N . . .
B2C add H2 N . . .
B2C add H3 N . . .
B2C change B CA . . END
B2C change CA N . B .
B2C change O1 B . . .
B2C add O2 B . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
B2C add N H1 single .960 .020
B2C add N H2 single .960 .020
B2C add N H3 single .960 .020
B2C change N CA single 1.491 .021
B2C change B CA single 1.560 .020
B2C change B O1 deloc 1.480 .020
B2C add B O2 deloc 1.480 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
B2C add H2 N H3 109.470 3.000
B2C add H3 N CA 109.470 3.000
B2C add H2 N CA 109.470 3.000
B2C add H1 N H2 109.470 3.000
B2C add H1 N H3 109.470 3.000
B2C add H1 N CA 109.470 3.000
B2C add O1 B O2 112.000 3.000
B2C change CA B O1 126.000 3.000
B2C add CA B O2 126.000 3.000
loop_
_chem_mod_tor.mod_id
_chem_mod_tor.function
_chem_mod_tor.id
_chem_mod_tor.atom_id_1
_chem_mod_tor.atom_id_2
_chem_mod_tor.atom_id_3
_chem_mod_tor.atom_id_4
_chem_mod_tor.new_value_angle
_chem_mod_tor.new_value_angle_esd
_chem_mod_tor.new_period
B2C add hhb N CA B O2 .00 30.0 3
loop_
_chem_mod_chir.mod_id
_chem_mod_chir.function
_chem_mod_chir.atom_id_centre
_chem_mod_chir.atom_id_1
_chem_mod_chir.atom_id_2
_chem_mod_chir.atom_id_3
_chem_mod_chir.new_volume_sign
B2C change CA N CB B negativ
--- B2C_D ---
#
data_mod_B2C_D
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
B2C_D change N N . NT3 -.200
B2C_D add . H1 H HNT3 .100
B2C_D add . H2 H HNT3 .100
B2C_D add . H3 H HNT3 .100
B2C_D delete H . . . .000
B2C_D change C B B B .000
B2C_D change O O1 O O .000
B2C_D add . O2 O O .000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
B2C_D change N n/a . CA START
B2C_D add H1 N . . .
B2C_D add H2 N . . .
B2C_D add H3 N . . .
B2C_D change B CA . . END
B2C_D change CA N . B .
B2C_D change O1 B . . .
B2C_D add O2 B . . .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
B2C_D add N H1 single .960 .020
B2C_D add N H2 single .960 .020
B2C_D add N H3 single .960 .020
B2C_D change N CA single 1.491 .021
B2C_D change B CA single 1.560 .020
B2C_D change B O1 deloc 1.480 .020
B2C_D add B O2 deloc 1.480 .020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
B2C_D add H2 N H3 109.470 3.000
B2C_D add H3 N CA 109.470 3.000
B2C_D add H2 N CA 109.470 3.000
B2C_D add H1 N H2 109.470 3.000
B2C_D add H1 N H3 109.470 3.000
B2C_D add H1 N CA 109.470 3.000
B2C_D add O1 B O2 112.000 3.000
B2C_D change CA B O1 126.000 3.000
B2C_D add CA B O2 126.000 3.000
loop_
_chem_mod_tor.mod_id
_chem_mod_tor.function
_chem_mod_tor.id
_chem_mod_tor.atom_id_1
_chem_mod_tor.atom_id_2
_chem_mod_tor.atom_id_3
_chem_mod_tor.atom_id_4
_chem_mod_tor.new_value_angle
_chem_mod_tor.new_value_angle_esd
_chem_mod_tor.new_period
B2C_D add hhb N CA B O2 .00 30.0 3
loop_
_chem_mod_chir.mod_id
_chem_mod_chir.function
_chem_mod_chir.atom_id_centre
_chem_mod_chir.atom_id_1
_chem_mod_chir.atom_id_2
_chem_mod_chir.atom_id_3
_chem_mod_chir.new_volume_sign
B2C_D change CA N CB B positiv
--- RENAME ---
#
data_mod_RENAME
#
--- TERMINUS ---
#
data_mod_TERMINUS
#
--- DEL-HD22 ---
#
data_mod_DEL-HD22
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
DEL-HD22 delete HD22 . . . .000
--- DEL-HG ---
#
data_mod_DEL-HG
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
DEL-HG delete HG . . . .000
--- DEL-HG1 ---
#
data_mod_DEL-HG1
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
DEL-HG1 delete HG1 . . . .000