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PRD_000632

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CNAEsing1.35Å1.33Å
CCAsing1.51Å1.53Å
NCBAsing1.35Å1.33Å
NHNsing0.97Å1.00Å
OCdoub1.21Å1.23Å
CANsing1.47Å1.47Å
CAHAsing1.09Å1.10Å
CBCAsing1.53Å1.53Å
CBHBsing1.09Å1.10Å
CBHBAsing1.09Å1.10Å
CGCBsing1.51Å1.53Å
CGOD1doub1.21Å1.23Å
CAAHAAsing1.09Å1.10Å
CAAHAAAsing1.09Å1.10Å
CAAHAABsing1.09Å1.10Å
CABHABsing1.09Å1.10Å
CABHABAsing1.09Å1.10Å
CACHACsing1.09Å1.10Å
CACHACAsing1.09Å1.10Å
CACHACBsing1.09Å1.10Å
NAEHNAEsing0.97Å1.00Å
NAEHNAAsing0.97Å1.00Å
OAICBAdoub1.21Å1.23Å
OAJCBBdoub1.21Å1.23Å
OAKPBKdoub1.48Å1.48Å
OALPBKsing1.61Å1.61Å
OALHOALsing0.97Å0.95Å
OAMHOAMsing0.97Å0.95Å
CANCAPsing1.38Å1.39ÅAromatic
CANHANsing1.08Å1.08Å
CAOCAQdoub1.38Å1.39ÅAromatic
CAOCBCsing1.39Å1.39ÅAromatic
CAOHAOsing1.08Å1.08Å
CAPHAPsing1.08Å1.08Å
CAQCBDsing1.38Å1.39ÅAromatic
CAQHAQsing1.08Å1.08Å
CARCAAsing1.53Å1.53Å
CARHARsing1.09Å1.10Å
CARHARAsing1.09Å1.10Å
NATCABsing1.47Å1.47Å
NATCAZsing1.35Å1.33Å
NAVCBGsing1.47Å1.47Å
NAVHNAVsing0.97Å1.00Å
OAWCBCsing1.36Å1.36Å
OAWPBKsing1.61Å1.61Å
CAZOAHdoub1.21Å1.23Å
CBACBGsing1.51Å1.53Å
CBBNAVsing1.35Å1.33Å
CBCCANdoub1.39Å1.39ÅAromatic
CBDCAPdoub1.38Å1.39ÅAromatic
CBDCBJsing1.51Å1.53Å
CBECACsing1.53Å1.53Å
CBECARsing1.53Å1.53Å
CBEHBEsing1.09Å1.10Å
CBGCBEsing1.53Å1.53Å
CBGHBGsing1.09Å1.10Å
CBHCAZsing1.51Å1.53Å
CBHCBIsing1.53Å1.53Å
CBHHBHsing1.09Å1.10Å
CBICBBsing1.51Å1.53Å
CBIHBIsing1.09Å1.10Å
CBJCBHsing1.53Å1.53Å
CBJCBIsing1.53Å1.53Å
CBJHBJsing1.09Å1.10Å
PBKOAMsing1.61Å1.61Å
ND2CGsing1.35Å1.33Å
ND2HND2sing0.97Å1.00Å
ND2HNDAsing0.97Å1.00Å
CABH31sing1.09Å1.10Å
NATH32sing0.97Å1.00Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
NAECCA114.8°120.0°
NAECO124.3°120.0°
CNAEHNAE120.0°120.0°
CNAEHNAA120.0°120.0°
CACO120.9°120.0°
CCAN110.2°109.5°
CCAHA109.0°109.4°
CCACB110.1°109.5°
CBANHN119.8°120.1°
CBANCA120.3°120.0°
NCBAOAI123.4°120.1°
NCBACBG116.4°119.9°
HNNCA119.9°120.0°
NCAHA108.3°109.5°
NCACB110.8°109.5°
HACACB108.4°109.4°
CACBHB108.6°109.4°
CACBHBA108.6°109.5°
CACBCG112.2°109.5°
HBCBHBA110.3°109.4°
HBCBCG108.6°109.5°
HBACBCG108.6°109.5°
CBCGOD1121.1°120.0°
CBCGND2114.8°120.0°
OD1CGND2124.0°120.0°
HAACAAHAAA109.4°109.4°
HAACAAHAAB109.5°109.5°
HAACAACAR109.5°109.5°
HAAACAAHAAB109.5°109.5°
HAAACAACAR109.5°109.5°
HAABCAACAR109.5°109.5°
HABCABHABA109.5°109.5°
HABCABNAT109.5°109.5°
HABCABH31109.5°109.5°
HABACABNAT109.5°109.5°
HABACABH31109.5°109.5°
HACCACHACA109.4°109.5°
HACCACHACB109.5°109.5°
HACCACCBE109.5°109.5°
HACACACHACB109.5°109.5°
HACACACCBE109.5°109.5°
HACBCACCBE109.5°109.5°
HNAENAEHNAA120.0°120.0°
OAICBACBG120.2°120.0°
OAJCBBNAV124.1°120.0°
OAJCBBCBI120.9°120.0°
OAKPBKOAL112.0°109.5°
OAKPBKOAW114.3°109.5°
OAKPBKOAM112.4°109.4°
PBKOALHOAL109.5°114.1°
OALPBKOAW104.9°109.5°
OALPBKOAM105.7°109.4°
HOAMOAMPBK109.5°114.0°
CAPCANHAN119.9°120.0°
CANCAPHAP119.8°120.0°
CAPCANCBC120.1°120.0°
CANCAPCBD120.4°120.0°
HANCANCBC119.9°120.0°
CAQCAOCBC120.3°120.0°
CAQCAOHAO119.9°120.0°
CAOCAQCBD120.2°120.0°
CAOCAQHAQ119.9°120.0°
CBCCAOHAO119.8°120.0°
CAOCBCOAW120.7°120.0°
CAOCBCCAN119.5°119.9°
HAPCAPCBD119.8°120.0°
CBDCAQHAQ119.9°120.0°
CAQCBDCAP119.5°120.1°
CAQCBDCBJ120.9°119.9°
CAACARHAR108.9°109.5°
CAACARHARA108.9°109.5°
CAACARCBE111.2°109.5°
HARCARHARA110.0°109.4°
HARCARCBE108.9°109.5°
HARACARCBE108.9°109.5°
CABNATCAZ117.2°120.0°
NATCABH31109.5°109.5°
CABNATH32121.4°120.0°
NATCAZOAH124.1°120.0°
NATCAZCBH114.9°120.0°
CAZNATH32121.4°120.0°
CBGNAVHNAV118.7°120.0°
NAVCBGCBA112.7°109.4°
CBGNAVCBB122.6°120.0°
NAVCBGCBE110.1°109.5°
NAVCBGHBG106.8°109.4°
HNAVNAVCBB118.7°120.0°
CBCOAWPBK112.4°114.0°
OAWCBCCAN119.4°120.1°
OAWPBKOAM106.9°109.4°
OAHCAZCBH121.0°120.0°
CBACBGCBE109.4°109.5°
CBACBGHBG107.5°109.5°
NAVCBBCBI115.0°120.0°
CAPCBDCBJ119.6°119.9°
CBDCBJCBH116.2°117.5°
CBDCBJCBI114.7°117.5°
CBDCBJHBJ95.3°115.6°
CACCBECAR110.5°109.5°
CACCBEHBE108.8°109.5°
CACCBECBG110.3°109.5°
CARCBEHBE107.9°109.5°
CARCBECBG111.1°109.5°
HBECBECBG108.1°109.4°
CBECBGHBG110.3°109.5°
CAZCBHCBI115.9°117.5°
CAZCBHHBH94.6°115.5°
CAZCBHCBJ116.4°117.5°
CBICBHHBH135.3°117.6°
CBHCBICBB114.4°117.5°
CBHCBIHBI136.2°117.5°
CBICBHCBJ60.0°60.0°
CBHCBICBJ60.1°60.0°
HBHCBHCBJ134.9°117.5°
CBBCBIHBI95.1°115.5°
CBBCBICBJ116.9°117.5°
HBICBICBJ134.0°117.5°
CBHCBJCBI59.9°60.0°
CBHCBJHBJ134.6°117.5°
CBICBJHBJ135.8°117.5°
CGND2HND2120.0°120.0°
CGND2HNDA120.0°120.0°
HND2ND2HNDA120.0°120.0°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
NAECCAO179.5°179.7°
NAECCAN17.4°180.0°
NAECCAHA101.4°60.0°
NAECCACB139.9°59.9°
CNAEHNAEHNAA179.9°180.0°
CCANCBA97.2°85.0°
CCANHN82.8°95.1°
CCANHA119.1°120.0°
CCANCB122.2°120.1°
CCAHACB119.8°120.0°
CCACBHB62.4°65.0°
CCACBHBA177.6°54.9°
CCACBCG57.6°175.0°
CACNAEHNAE179.4°0.1°
CACNAEHNAA0.5°180.0°
CBANHNCA180.0°180.0°
CBANCAHA21.9°35.0°
CBANCACB140.7°155.0°
NCBAOAICBG178.6°180.0°
NCBACBGNAV41.0°180.0°
NCBACBGCBE81.8°60.0°
NCBACBGHBG158.5°60.1°
HNNCAHA158.1°145.0°
HNNCACB39.3°25.0°
HNNCBAOAI179.3°180.0°
HNNCBACBG0.6°0.0°
OCCAN163.2°0.3°
OCCAHA78.1°120.3°
OCCACB40.6°119.7°
OCNAEHNAE0.0°179.7°
OCNAEHNAA180.0°0.3°
NCAHACB120.3°120.0°
NCACBHB175.4°55.0°
NCACBHBA55.4°174.9°
NCACBCG64.6°65.0°
CANCBAOAI0.7°0.0°
CANCBACBG179.4°180.0°
HACACBHB56.7°175.0°
HACACBHBA63.3°65.0°
HACACBCG176.7°55.0°
CACBHBHBA118.9°120.0°
CACBHBCG122.3°120.0°
CACBHBACG122.3°120.0°
CACBCGOD133.3°0.0°
CACBCGND2147.1°180.0°
HBCBHBACG118.8°120.0°
HBCBCGOD1153.4°120.0°
HBCBCGND227.1°60.0°
HBACBCGOD186.7°120.0°
HBACBCGND292.8°60.0°
CBCGOD1ND2179.5°180.0°
CBCGND2HND2179.5°0.0°
CBCGND2HNDA0.5°180.0°
OD1CGND2HND20.0°180.0°
OD1CGND2HNDA180.0°0.0°
HAACAAHAAAHAAB120.0°120.0°
HAACAAHAAACAR120.0°120.0°
HAACAAHAABCAR120.0°120.0°
HAACAACARHAR60.0°60.0°
HAACAACARHARA60.0°60.0°
HAACAACARCBE180.0°180.0°
HAAACAAHAABCAR120.0°120.0°
HAAACAACARHAR60.0°60.0°
HAAACAACARHARA180.0°179.9°
HAAACAACARCBE60.0°60.0°
HAABCAACARHAR180.0°180.0°
HAABCAACARHARA60.0°60.0°
HAABCAACARCBE60.0°60.0°
HABCABHABANAT120.0°120.0°
HABCABHABAH31120.0°120.0°
HABCABNATH31120.0°120.0°
HABCABNATCAZ180.0°180.0°
HABCABNATH320.0°0.0°
HABACABNATH31120.0°120.0°
HABACABNATCAZ60.0°60.0°
HABACABNATH32120.0°120.0°
HACCACHACAHACB120.0°120.0°
HACCACHACACBE120.0°120.0°
HACCACHACBCBE120.0°120.0°
HACCACCBECAR180.0°60.0°
HACCACCBEHBE61.7°180.0°
HACCACCBECBG56.7°60.1°
HACACACHACBCBE120.0°120.0°
HACACACCBECAR60.0°60.0°
HACACACCBEHBE178.3°60.0°
HACACACCBECBG63.3°180.0°
HACBCACCBECAR60.0°180.0°
HACBCACCBEHBE58.3°59.9°
HACBCACCBECBG176.7°60.0°
OAICBACBGNAV140.3°0.0°
OAICBACBGCBE96.9°120.0°
OAICBACBGHBG22.8°119.9°
OAJCBBNAVCBG2.4°0.0°
OAJCBBNAVHNAV177.6°180.0°
OAJCBBNAVCBI179.7°180.0°
OAJCBBCBICBH23.1°68.6°
OAJCBBCBIHBI169.9°145.7°
OAJCBBCBICBJ44.3°0.0°
OAKPBKOALOAW124.5°120.1°
OAKPBKOALOAM122.8°120.0°
OAKPBKOALHOAL0.0°180.0°
OAKPBKOAMHOAM0.0°60.0°
OAKPBKOAWCBC69.9°55.0°
OAKPBKOAWOAM125.1°120.0°
OALPBKOAMHOAM122.4°60.0°
OALPBKOAWCBC167.1°65.1°
OALPBKOAWOAM111.9°119.9°
HOALOALPBKOAW124.5°60.0°
HOALOALPBKOAM122.8°60.0°
HOAMOAMPBKOAW126.2°180.0°
CAPCANHANCBC180.0°179.7°
CAPCANCBCCAO0.5°0.1°
CANCAPHAPCBD180.0°179.9°
CANCAPCBDCAQ0.3°0.1°
CAPCANCBCOAW172.4°180.0°
CANCAPCBDCBJ178.6°179.4°
HANCANCBCCAO179.5°179.7°
HANCANCAPHAP0.1°0.0°
HANCANCBCOAW7.6°0.2°
HANCANCAPCBD179.9°179.9°
CAQCAOCBCHAO180.0°179.1°
CAOCAQCBDHAQ180.0°179.1°
CAQCAOCBCOAW172.3°179.5°
CAQCAOCBCCAN0.5°0.6°
CAOCAQCBDCAP0.3°0.6°
CAOCAQCBDCBJ178.6°180.0°
CBCCAOCAQCBD0.1°0.9°
CBCCAOCAQHAQ179.9°180.0°
CAOCBCOAWCAN172.8°179.9°
CAOCBCOAWPBK67.3°90.0°
HAOCAOCAQCBD179.8°180.0°
HAOCAOCAQHAQ0.1°0.9°
HAOCAOCBCOAW7.7°0.4°
HAOCAOCBCCAN179.5°179.7°
HAPCAPCBDCAQ179.7°180.0°
HAPCAPCANCBC179.9°179.7°
HAPCAPCBDCBJ1.4°0.6°
CAQCBDCAPCBJ178.9°179.3°
CAQCBDCBJCBH66.4°66.5°
CAQCBDCBJCBI133.5°2.1°
CAQCBDCBJHBJ79.9°147.8°
HAQCAQCBDCAP179.7°179.7°
HAQCAQCBDCBJ1.4°0.9°
CAACARHARHARA119.3°120.0°
CAACARHARCBE121.4°120.0°
CAACARHARACBE121.4°120.0°
CAACARCBECAC63.6°65.0°
CAACARCBEHBE177.6°55.0°
CAACARCBECBG59.2°175.0°
HARCARHARACBE119.3°120.0°
HARCARCBECAC56.4°175.0°
HARCARCBEHBE62.4°65.0°
HARCARCBECBG179.2°54.9°
HARACARCBECAC176.4°55.0°
HARACARCBEHBE57.6°175.0°
HARACARCBECBG60.8°65.0°
CABNATCAZH32180.0°180.0°
CABNATCAZOAH1.1°0.0°
CABNATCAZCBH178.0°180.0°
NATCAZOAHCBH179.1°180.0°
NATCAZCBHCBI178.5°62.0°
NATCAZCBHHBH32.3°83.7°
NATCAZCBHCBJ113.8°130.6°
CAZNATCABH3160.0°60.0°
CBGNAVHNAVCBB180.0°180.0°
NAVCBGCBACBE122.8°120.0°
NAVCBGCBAHBG117.5°119.9°
NAVCBGCBECAC178.9°60.0°
NAVCBGCBECAR56.0°60.0°
NAVCBGCBEHBE62.3°180.0°
NAVCBGCBEHBG117.6°120.0°
CBGNAVCBBCBI177.9°180.0°
HNAVNAVCBGCBA123.1°25.0°
HNAVNAVCBGCBE0.7°95.0°
HNAVNAVCBGHBG119.0°145.0°
HNAVNAVCBBCBI2.1°0.0°
CBCOAWPBKOAM55.2°175.0°
PBKOAWCBCCAN119.9°89.9°
OAHCAZCBHCBI0.7°117.9°
OAHCAZCBHHBH146.9°96.3°
OAHCAZCBHCBJ67.0°49.3°
OAHCAZNATH32178.9°180.0°
CBACBGNAVCBB56.9°155.0°
CBACBGCBECAC56.7°180.0°
CBACBGCBECAR179.7°60.0°
CBACBGCBEHBE62.1°60.0°
CBACBGCBEHBG118.1°120.1°
CBBNAVCBGCBE179.3°85.0°
CBBNAVCBGHBG60.9°35.0°
NAVCBBCBICBH157.2°111.4°
NAVCBBCBIHBI10.5°34.3°
NAVCBBCBICBJ135.4°180.0°
CBCCANCAPCBD0.1°0.2°
CAPCBDCBJCBH114.8°114.1°
CAPCBDCBJCBI47.7°177.3°
CAPCBDCBJHBJ99.0°31.6°
CBDCBJCBHCAZ1.4°0.0°
CBDCBJCBICBH107.2°107.5°
CBDCBJCBHHBH129.6°145.0°
CBDCBJCBICBB148.8°145.0°
CBDCBJCBIHBI19.8°0.0°
CBDCBJCBHHBJ129.0°145.0°
CBDCBJCBIHBJ128.3°145.1°
CACCBECARHBE118.8°120.0°
CACCBECARCBG122.8°120.0°
CACCBEHBECBG119.8°120.0°
CACCBECBGHBG61.3°59.9°
CARCBEHBECBG120.3°120.0°
CARCBECBGHBG61.6°180.0°
HBECBECBGHBG179.9°60.0°
CAZCBHCBIHBH128.0°145.1°
CAZCBHCBICBJ106.9°107.5°
CAZCBHHBHCBJ135.1°145.6°
CAZCBHCBICBB144.9°145.0°
CAZCBHCBIHBI17.0°0.1°
CAZCBHCBJHBJ127.7°145.0°
CBHCAZNATH322.0°0.0°
CBICBHHBHCBJ90.2°68.7°
CBHCBICBBHBI146.7°145.6°
CBHCBICBBCBJ67.4°68.6°
CBHCBIHBICBJ90.3°68.7°
CBICBHCBJHBJ126.3°107.5°
HBHCBHCBICBB16.9°0.0°
HBHCBHCBIHBI111.0°145.0°
HBHCBHCBJHBJ0.6°0.1°
CBBCBIHBICBJ135.9°145.7°
CBBCBICBJHBJ20.5°0.0°
HBICBICBJHBJ108.5°145.0°
CGND2HND2HNDA180.0°180.0°
H31CABNATH32120.0°120.0°

222926

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