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links_and_mods.cif
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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
DG9-SER DG9 DG9m1 NON-POLYMER SER SERm1 peptide DG9-SER
DNA-SER . DEL_OP3 DNA/RNA SER SERm1 peptide DNA-SER
DNA-TYR . DEL_OP3 DNA/RNA TYR TYRmod5 peptide DNA-TYR
SS . CYS-SS peptide . CYS-SS peptide SS-bridge
disulf CYS CYS-SS peptide CYS CYS-SS peptide SS-bridge
CYS-MPR CYS CYS-SS peptide MPR MPRm1 NON-POLYMER SS-bridge
TRANS . DEL-OXT peptide . DEL-HN1 peptide TRANS
CIS . DEL-OXT peptide . DEL-HN1 peptide CIS
PTRANS . DEL-OXT peptide . DEL-HNP P-peptide PTRANS
PCIS . DEL-OXT peptide . DEL-HNP P-peptide PCIS
NMTRANS . DEL-OXT1 peptide . DEL-NMH M-peptide NMTRANS
NMCIS . DEL-OXT1 peptide . DEL-NMH M-peptide NMCIS
pept-SUI . DEL-OXT peptide SUI SUImod1 NON-POLYMER pept-SUI
SUI-pept SUI SUImod2 NON-POLYMER . DEL-HN1 peptide SUI-pept
gap . . . . . . gap-link
p . DEL_HO3p DNA/RNA . DEL_OP3 DNA/RNA default-DNA/RNA-link
AA-RNA . DEL-OXT peptide . DEL_HO3p DNA/RNA aminoacyl-RNA
RNA-F86 . DEL_HO3p DNA/RNA F86 F86m1 NON-POLYMER RNA-F86
FOR_C-N FOR FORm1 NON-POLYMER . DEL-HN1 peptide bond_FOR-C_=_N-peptide
FOR-LYS LYS LYSmod3 peptide FOR FORm1 NON-POLYMER FOR-LYS
ACE_C-N ACE ACEmod NON-POLYMER . DEL-HN1 peptide bond_ACE-C_=_N_peptide
IVA_C-N IVA IVAm1 NON-POLYMER . DEL-HN1 peptide bond_IVA-C_=_N-peptide
BOC_C-N BOC BOCm1 NON-POLYMER . DEL-HN1 peptide bond_BOC-C_=_N-peptide
NME_N-C . DEL-OXT peptide NME NMEm1 NON-POLYMER bond_NME-N_=_C-peptide
ALPHA1-1 . DEL-HO1 pyranose . DEL-O1 pyranose glycosidic_bond_alpha1-1
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 . DEL-HO3 pyranose . DELk-O2 ketopyranose glycosidic_bond_alpha2-3
ALPHA2-4 . DELk-HO4 ketopyranose . DELk-O2 ketopyranose ALPHA2-4
ALPHA1-5 . DEL-HO5 ketopyranose . DEL-O1 pyranose ALPHA1-5
ALPHA1-4 . DEL-HO4 pyranose . DEL-O1 pyranose glycosidic_bond_alpha1-4
ALPHA1-6 . DEL-HO6 pyranose . DEL-O1 pyranose glycosidic_bond_alpha1-6
ALPHA1-7 . DEL-HO7 pyranose . DEL-O1 pyranose glycosidic_bond_alpha1-7
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 . DEL-HO3 pyranose . DELk-O2 ketopyranose glycosidic_bond_beta2-3
BETA2-4 . DELk-HO4 ketopyranose . DELk-O2 ketopyranose BETA2-4
BETA1-5 . DEL-HO5 ketopyranose . DEL-O1 pyranose BETA1-5
BETA1-4 . DEL-HO4 pyranose . DEL-O1 pyranose glycosidic_bond_beta1-4
BETA1-6 . DEL-HO6 pyranose . DEL-O1 pyranose glycosidic_bond_beta1-6
BETA1-7 . DEL-HO7 pyranose . DEL-O1 pyranose glycosidic_bond_beta1-7
pyr-SER . DEL-O1 pyranose SER DEL-HG peptide bond_pyr-C1_=_SER-OG
pyr-THR . DEL-O1 pyranose THR DEL-HG1 peptide bond_pyr-C1_=_THR-OG1
pyr-ASN . DEL-O1 pyranose ASN DEL-HD22 peptide bond_pyr-C1_=_ASN-ND2
ZN-CYS ZN . NON-POLYMER CYS CYSmod1 peptide bond_ZN_=_CYS-SG
ZN-HISND ZN . NON-POLYMER HIS DEL-HD1 peptide bond_ZN_=_HIS-ND1
ZN-HISNE ZN . NON-POLYMER HIS DEL-HE2 peptide bond_ZN_=_HIS-NE2
HEC-CYS1 CYS CYSmod1 peptide HEC HECmod1 NON-POLYMER HEC_CAC-CYS1
HEC-CYS2 CYS CYSmod1 peptide HEC HECmod2 NON-POLYMER HEC_CAB-CYS2
FE-CYS FE . NON-POLYMER CYS CYSmod1 peptide bond_FE_=_CYS-SG
FE-HISND FE . NON-POLYMER HIS DEL-HD1 peptide bond_FE_=_HIS-ND1
FE-HISNE FE . NON-POLYMER HIS DEL-HE2 peptide bond_FE_=_HIS-NE2
FES1-CYS FES . NON-POLYMER CYS CYSmod1 peptide bond_FES1_CYS-SG
FES2-CYS FES . NON-POLYMER CYS CYSmod1 peptide bond_FES2_CYS-SG
SF41-CYS SF4 . NON-POLYMER CYS CYSmod1 peptide bond_SF41_CYS-SG
SF42-CYS SF4 . NON-POLYMER CYS CYSmod1 peptide bond_SF42_CYS-SG
SF43-CYS SF4 . NON-POLYMER CYS CYSmod1 peptide bond_SF43_CYS-SG
SF44-CYS SF4 . NON-POLYMER CYS CYSmod1 peptide bond_SF44_CYS-SG
SF31-CYS SF3 . NON-POLYMER CYS CYSmod1 peptide bond_SF31_CYS-SG
SF37-CYS SF3 . NON-POLYMER CYS CYSmod1 peptide bond_SF37_CYS-SG
SF33-CYS SF3 . NON-POLYMER CYS CYSmod1 peptide bond_SF33_CYS-SG
SF34-CYS SF3 . NON-POLYMER CYS CYSmod1 peptide bond_SF34_CYS-SG
ACYSNN ACY ACYmod NON-POLYMER SNN SNNmod1 NON-POLYMER 'ACYSNN'
pept-SNN . DEL-OXT peptide SNN SNNmod NON-POLYMER 'pept-SNN'
TPN-TPN TPN TPNmodC NON-POLYMER TPN TPNmodN NON-POLYMER TPN-TPN
pept-ORN . DEL-OXT peptide ORN ORN-NE peptide pept-ORN
symmetry . . . . . . dummy_link
02J-pept 02J 02Jmod1 NON-POLYMER . DEL-HN1 peptide 02J-pept
ALPHA2-6 . DEL-HO6 pyranose . DELk-O2 ketopyranose ALPHA2-6
ALPHA2-8 . DEL-HO8 ketopyranose . DELk-O2 ketopyranose ALPHA2-8
BETA2-6 . DEL-HO6 pyranose . DELk-O2 ketopyranose BETA2-6
BETA2-8 . DEL-HO8 ketopyranose . DELk-O2 ketopyranose BETA2-8
CYS-BME CYS CYSmod1 peptide BME BMEmod1 NON-POLYMER CYS-BME
CR8-pept CR8 CR8mod1 NON-POLYMER . DEL-HN1 peptide CR8-pept
CRO-pept CRO CROmod1 NON-POLYMER . DEL-HN1 peptide CRO-pept
CYS-CYC CYS CYSmod1 peptide CYC CYCmod1 NON-POLYMER CYS-CYC
CYS-FAD CYS CYSmod2 peptide FAD FADmod1 NON-POLYMER CYS-FAD
CYS-PEB CYS CYSmod1 peptide PEB PEBmod1 NON-POLYMER CYS-PEB
Ddisul DCY CYS-SS peptide DCY CYS-SS peptide Ddisul
HIS-FAD1 HIS HISmod1 peptide FAD FADmod2 NON-POLYMER HIS-FAD1
HIS-FAD2 HIS HISmod2 peptide FAD FADmod3 NON-POLYMER HIS-FAD2
GTP-p GTP GTPmod1 NON-POLYMER . DEL_OP3 DNA/RNA GTP-p
GYC-pept GYC GYCmod1 NON-POLYMER . DEL-HN1 peptide GYC-pept
CYS-HEMB CYS CYSmod1 peptide HEM HEMmod2 NON-POLYMER CYS-HEMB
CYS-HEMC CYS CYSmod1 peptide HEM HEMmod3 NON-POLYMER CYS-HEMC
HIS_TYR1 HIS HISmod1 peptide TYR TYRmod1 peptide HIS_TYR1
HIS_TYR2 HIS HISmod3 peptide TYR TYRmod2 peptide HIS_TYR2
IAS-pept IAS IASmod1 NON-POLYMER . DEL-HN1 peptide IAS-pept
pept-IAS . DEL-OXT peptide IAS DEL-HN1 NON-POLYMER pept-IAS
LYS-CYS LYS LYSmod1 peptide CYS CYSmod1 peptide LYS-CYS
LYS-RET LYS LYSmod2 peptide RET RETmod1 NON-POLYMER LYS-RET
LYS-ASN LYS LYSmod3 peptide ASN ASNmod1 peptide LYS-ASN
MDO-pept MDO MDOmod1 NON-POLYMER . DEL-HN1 peptide MDO-pept
MET-TYR MET METmod1 peptide TYR TYRmod3 peptide MET-TYR
NRQ-pept NRQ NRQmod1 NON-POLYMER . DEL-HN1 peptide NRQ-pept
PJE-010 PJE PJEmod1 NON-POLYMER 010 010mod1 NON-POLYMER PJE-010
PJE-CYS PJE PJEmod2 NON-POLYMER CYS CYSmod1 peptide PJE-CYS
PJE-LEU PJE PJEmod3 NON-POLYMER LEU LEUmod1 peptide PJE-LEU
LYS-PLP LYS LYSmod4 peptide PLP PLPmod1 NON-POLYMER LYS-PLP
TRP-TYR TRP TRPmod1 peptide TYR TYRmod4 peptide TRP-TYR
pep-NH2 . DEL-OXT peptide NH2 NH2mod1 NON-POLYMER pep-NH2
pept-CR8 . DEL-OXT pept CR8 CR8mod2 NON-POLYMER pept-CR8
pept-CRO . DEL-OXT peptide CRO CROmod2 NON-POLYMER pept-CRO
pept-GYC . DEL-OXT peptide GYC GYCmod2 NON-POLYMER pept-GYC
pept-NRQ . DEL-OXT peptide NRQ NRQmod2 NON-POLYMER pept-NRQ
pept-LYS . DEL-OXT pept LYS LYSmod5 peptide pept-LYS
pept-MDO . DEL-OXT peptide MDO MDOmod2 NON-POLYMER pept-MDO
MS6-pept MS6 MS6mod1 NON-POLYMER . MS6mod2 peptide MS6-pept
pept-MS6 . DEL-OXT peptide MS6 MS6delNH NON-POLYMER pept-MS6
data_mod_list
loop_
_chem_mod.id
_chem_mod.name
_chem_mod.comp_id
_chem_mod.group_id
DG9m1 DG9 DG9 NON-POLYMER
SERm1 SERINE SER peptide
CYS-SS HG-deletete CYS peptide
CYSmod1 CYS-HG-delete_with_atom_type CYS peptide
MPRm1 MPR-HS3-delete_with_atom_type MPR NON-POLYMER
FORm1 FOR-H2-delete FOR NON-POLYMER
NH3 NH3-terminus . peptide
NH1 NH1-terminus . peptide
NH2 NH2-terminus_for_proline . peptide
ACEmod ACEmod-for_ACE_PEP_link ACE NON-POLYMER
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
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
DEL_OP3 DN/RNA-OP3-delete . DNA/RNA
DEL_HO3p DNA/RNA-OP3-delete . DNA/RNA
F86m1 "[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate" F86 NON-POLYMER
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
DELk-O2 delete_O2_from_saccharide . ketopyranose
DEL-HO1 delete_HO1_from_pyranose . pyranose
DEL-HO2 delete_HO2_from_saccharide . pyranose
DEL-HO3 delete_HO3_from_saccharide . pyranose
DEL-HO4 delete_HO4_from_saccharide . pyranose
DELk-HO4 delete_HO4_from_saccharide . ketopyranose
DEL-HO5 delete_HO4_from_saccharide . ketopyranose
DEL-HO6 delete_HO6_from_saccharide . pyranose
DEL-HO7 delete_HO7_from_sacharide . pyranose
DEL-HO8 delete_HO4_from_saccharide . ketopyranose
DEL-HD1 delete_HD1_from_HIS HIS peptide
DEL-HE2 delete_HE2_from_HIS HIS peptide
DEL-OXT delete_OXT_from_peptide . peptide
DEL-OXT1 delete_OXT_from_peptide . peptide
DEL-HN1 delete_Hs_from_peptide . peptide
DEL-NMH delete_Hs_from_NMpeptide . peptide
DEL-HNP delete_Hs_from_peptide . peptide
SUImod1 "(3-AMINO-2,5-DIOXO-1-PYRROLIDINYL)ACETIC ACID" SUI NON-POLYMER
SUImod2 "(3-AMINO-2,5-DIOXO-1-PYRROLIDINYL)ACETIC ACID" SUI NON-POLYMER
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
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 peptide
DEL-HG delete_HG_from_SER SER peptide
DEL-HG1 delete_HG1_from_THR THR peptide
ACYmod 'ACYmod' ACY NON-POLYMER
IVAm1 'IVA_delOXT' IVA NON-POLYMER
BOCm1 'BOC_delO3' BOC NON-POLYMER
NMEm1 'NME_delH' NME NON-POLYMER
SNNmod 'SNNmod' SNN NON-POLYMER
SNNmod1 'SNNmod' SNN NON-POLYMER
TPNmodC 2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN TPN NON-POLYMER
TPNmodN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN TPN NON-POLYMER
ORN-NE 'ORNITHINE ' ORN peptide
HECmod1 'HEME C CAB-C3B bond order ' HEC NON-POLYMER
HECmod2 'HEME C CAC-C3C bond order ' HEC NON-POLYMER
02Jmod1 "5-methyl-1,2-oxazole-3-carboxylic acid" 02J NON-POLYMER
BMEmod1 BETA-MERCAPTOETHANOL BME NON-POLYMER
CR8mod1 "2-[1-AMINO-2-(1H-IMIDAZOL-5-YL)ETHYL]-1-(CARBOXYMETHYL)-4-[(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL]-1H-IMIDAZOL-5-OLATE" CR8 NON-POLYMER
CROmod1 "{2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" CRO NON-POLYMER
CYCmod1 PHYCOCYANOBILIN CYC NON-POLYMER
FADmod1 "FLAVIN-ADENINE DINUCLEOTIDE" FAD NON-POLYMER
PEBmod1 PHYCOERYTHROBILIN PEB NON-POLYMER
HISmod1 HISTIDINE HIS peptide
FADmod2 "FLAVIN-ADENINE DINUCLEOTIDE" FAD NON-POLYMER
HISmod2 HISTIDINE HIS peptide
FADmod3 "FLAVIN-ADENINE DINUCLEOTIDE" FAD NON-POLYMER
GTPmod1 "GUANOSINE-5'-TRIPHOSPHATE" GTP NON-POLYMER
GYCmod1 "[(4Z)-2-[(1R)-1-AMINO-2-MERCAPTOETHYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID" GYC NON-POLYMER
HEMmod2 "PROTOPORPHYRIN IX CONTAINING FE" HEM NON-POLYMER
HEMmod3 "PROTOPORPHYRIN IX CONTAINING FE" HEM NON-POLYMER
TYRmod1 TYROSINE TYR peptide
HISmod3 HISTIDINE HIS peptide
TYRmod2 TYROSINE TYR peptide
IASmod1 "BETA-L-ASPARTIC ACID" IAS NON-POLYMER
LYSmod1 LYSINE LYS peptide
CYSmod2 CYSTEINE CYS peptide
LYSmod2 LYSINE LYS peptide
RETmod1 RETINAL RET NON-POLYMER
LYSmod3 LYSINE LYS peptide
ASNmod1 ASPARAGINE ASN peptide
MDOmod1 "{2-[(1S)-1-aminoethyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" MDO NON-POLYMER
METmod1 METHIONINE MET peptide
TYRmod3 TYROSINE TYR peptide
NRQmod1 "{(4Z)-4-(4-hydroxybenzylidene)-2-[3-(methylthio)propanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" NRQ NON-POLYMER
PJEmod1 "(E,4S)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid" PJE NON-POLYMER
010mod1 phenylmethanol 010 NON-POLYMER
PJEmod2 "(E,4S)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid" PJE NON-POLYMER
PJEmod3 "(E,4S)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid" PJE NON-POLYMER
LEUmod1 LEUCINE LEU peptide
LYSmod4 LYSINE LYS peptide
PLPmod1 "PYRIDOXAL-5'-PHOSPHATE" PLP NON-POLYMER
TRPmod1 TRYPTOPHAN TRP peptide
TYRmod4 TYROSINE TYR peptide
TYRmod5 TYROSINE TYR peptide
NH2mod1 'AMINO GROUP ' NH2 NON-POLYMER
CR8mod2 "2-[1-AMINO-2-(1H-IMIDAZOL-5-YL)ETHYL]-1-(CARBOXYMETHYL)-4-[(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL]-1H-IMIDAZOL-5-OLATE" CR8 NON-POLYMER
CROmod2 "{2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" CRO NON-POLYMER
GYCmod2 "[(4Z)-2-[(1R)-1-AMINO-2-MERCAPTOETHYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID" GYC NON-POLYMER
NRQmod2 "{(4Z)-4-(4-hydroxybenzylidene)-2-[3-(methylthio)propanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" NRQ NON-POLYMER
LYSmod5 LYSINE LYS peptide
MDOmod2 "{2-[(1S)-1-aminoethyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" MDO NON-POLYMER
MS6mod1 DEL-OXT_equiv_for_MS6-pept MS6 NON-POLYMER
MS6mod2 DEL-HN1_equiv_for_MS6-pept . peptide
MS6delNH MS6_for_pept MS6 NON-POLYMER
ASPprot "Protonation of ASP" ASP peptide
GLUprot "Protonation of GLU" GLU peptide
HISprot1 HISTIDINE HIS peptide
HISprot2 HISTIDINE HIS peptide
data_link_DG9-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
DG9-SER 1 P2A 2 OG SINGLE 1.607 0.0108
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
DG9-SER 1 O3 1 P2A 2 OG 107.777 3.00
DG9-SER 1 O4A 1 P2A 2 OG 107.777 3.00
DG9-SER 1 O6A 1 P2A 2 OG 103.482 3.00
DG9-SER 2 CB 2 OG 1 P2A 119.008 2.40
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
DG9-SER sp3_sp3_1 2 CB 2 OG 1 P2A 1 O3 180.000 10.0 3
DG9-SER sp3_sp3_2 2 CA 2 CB 2 OG 1 P2A 180.000 10.0 3
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
DG9-SER 1 P2A 1 O6A 1 O3 2 OG both
data_link_DNA-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
DNA-SER 1 P 2 OG SINGLE 1.607 0.0108
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
DNA-SER 1 OP1 1 P 2 OG 107.777 3.00
DNA-SER 1 OP2 1 P 2 OG 107.777 3.00
DNA-SER 1 "O5'" 1 P 2 OG 103.482 3.00
DNA-SER 2 CB 2 OG 1 P 119.008 2.40
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
DNA-SER sp3_sp3_1 2 CB 2 OG 1 P 1 OP1 60.000 10.0 3
DNA-SER sp3_sp3_2 2 CA 2 CB 2 OG 1 P 180.000 10.0 3
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
DNA-SER 1 P 1 "O5'" 2 OG 1 OP2 both
data_link_DNA-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
DNA-TYR 1 P 2 OH SINGLE 1.618 0.0100
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
DNA-TYR 1 OP1 1 P 2 OH 108.075 3.00
DNA-TYR 1 OP2 1 P 2 OH 108.075 3.00
DNA-TYR 1 "O5'" 1 P 2 OH 101.281 3.00
DNA-TYR 2 CZ 2 OH 1 P 121.950 3.00
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
DNA-TYR sp3_sp3_1 1 OP1 1 P 2 OH 2 CZ 180.000 10.0 3
DNA-TYR sp2_sp2_1 2 CE1 2 CZ 2 OH 1 P 180.000 5.0 2
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
DNA-TYR 1 P 1 "O5'" 2 OH 1 OP2 both
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
data_link_disulf
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
disulf 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
disulf 1 CB 1 SG 2 SG 103.800 1.800
disulf 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
disulf ss 1 CB 1 SG 2 SG 2 CB 90.00 10.0 2
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 S3 SINGLE 2.032 0.0100
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 S3 103.477 2.39
CYS-MPR 2 C3 2 S3 1 SG 103.834 1.50
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 sp3_sp3_1 2 C3 2 S3 1 SG 1 CB 180.000 10.0 3
CYS-MPR sp3_sp3_2 2 C2 2 C3 2 S3 1 SG 180.000 10.0 3
CYS-MPR sp3_sp3_3 1 CA 1 CB 1 SG 2 S3 180.000 10.0 3
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 1.337 0.011
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 CA 1 C 2 N 115.917 1.50
TRANS 1 O 1 C 2 N 123.469 1.50
TRANS 1 C 2 N 2 CA 122.095 1.76
TRANS 1 C 2 N 2 H 119.176 1.83
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 plan-1 1 CA 0.020
TRANS plan-1 1 C 0.020
TRANS plan-1 2 N 0.020
TRANS plan-1 1 O 0.020
TRANS plan-2 2 CA 0.020
TRANS plan-2 1 C 0.020
TRANS plan-2 2 H 0.020
TRANS plan-2 2 N 0.020
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 1.337 0.011
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 CA 1 C 2 N 115.917 1.50
CIS 1 O 1 C 2 N 123.469 1.50
CIS 1 C 2 N 2 CA 122.095 1.76
CIS 1 C 2 N 2 H 119.176 1.83
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 0.00 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 plan-1 1 CA 0.020
CIS plan-1 1 C 0.020
CIS plan-1 2 N 0.020
CIS plan-1 1 O 0.020
CIS plan-2 2 CA 0.020
CIS plan-2 1 C 0.020
CIS plan-2 2 H 0.020
CIS plan-2 2 N 0.020
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 1.352 0.010
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 CA 1 C 2 N 118.415 1.50
PTRANS 1 O 1 C 2 N 121.016 1.53
PTRANS 2 CA 2 N 1 C 120.469 1.50
PTRANS 2 CD 2 N 1 C 124.005 1.50
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 plan-1 1 CA 0.020
PTRANS plan-1 1 C 0.020
PTRANS plan-1 2 N 0.020
PTRANS plan-1 1 O 0.020
PTRANS plan-2 1 C .020
PTRANS plan-2 2 N .020
PTRANS plan-2 2 CA .020
PTRANS plan-2 2 CD .020
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 1.352 0.010
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 CA 1 C 2 N 118.415 1.50
PCIS 1 O 1 C 2 N 121.016 1.53
PCIS 2 CA 2 N 1 C 120.469 1.50
PCIS 2 CD 2 N 1 C 124.005 1.50
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 0.00 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 plan-1 1 CA 0.020
PCIS plan-1 1 C 0.020
PCIS plan-1 2 N 0.020
PCIS plan-1 1 O 0.020
PCIS plan-2 1 C .020
PCIS plan-2 2 N .020
PCIS plan-2 2 CA .020
PCIS plan-2 2 CD .020
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 1.346 0.020
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
NMTRANS 1 CA 1 C 2 N 118.492 1.50
NMTRANS 1 O 1 C 2 N 121.426 2.26
NMTRANS 2 CA 2 N 1 C 121.862 2.35
NMTRANS 2 CN 2 N 1 C 121.178 3.00
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 plan-2 1 CA 0.020
NMTRANS plan-2 1 C 0.020
NMTRANS plan-2 2 N 0.020
NMTRANS plan-2 1 O 0.020
NMTRANS plan-3 2 CA 0.020
NMTRANS plan-3 2 CN 0.020
NMTRANS plan-3 1 C 0.020
NMTRANS plan-3 2 N 0.020
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
data_link_pept-SUI
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
pept-SUI 1 C 2 N SINGLE 1.338 0.0100
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
pept-SUI 1 CA 1 C 2 N 117.912 3.00
pept-SUI 1 O 1 C 2 N 123.381 1.50
pept-SUI 2 CA 2 N 1 C 121.847 1.50
pept-SUI 1 C 2 N 2 H 118.403 1.50
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
pept-SUI sp2_sp2_1 1 CA 1 C 2 N 2 CA 180.000 5 2
pept-SUI sp2_sp3_1 1 C 2 N 2 CA 2 CB 0.000 10.0 6
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
pept-SUI plan-1 1 CA 0.020
pept-SUI plan-1 1 C 0.020
pept-SUI plan-1 2 N 0.020
pept-SUI plan-1 1 O 0.020
pept-SUI plan-2 2 CA 0.020
pept-SUI plan-2 1 C 0.020
pept-SUI plan-2 2 H 0.020
pept-SUI plan-2 2 N 0.020
data_link_SUI-pept
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
SUI-pept 1 C 2 N SINGLE 1.339 0.0146
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
SUI-pept 1 C2A 1 C 2 N 115.222 3.00
SUI-pept 1 O 1 C 2 N 123.211 1.64
SUI-pept 2 CA 2 N 1 C 121.976 2.97
SUI-pept 1 C 2 N 2 H 119.006 3.00