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D77

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CAQCAMsing1.44Å1.55Å
CAQCAPdoub1.34Å1.43Å
OAKCBMsing1.43Å1.55Å
CAMCAOtrip1.21Å1.27Å
CABCBMsing1.53Å1.42Å
CAPCALsing1.44Å1.52Å
CAOCBLsing1.51Å1.44Å
OAVCAAsing1.45Å1.45Å
OAVCAXsing1.34Å1.39Å
CBMCBKsing1.53Å1.61Å
CBMCBOsing1.56Å1.55Å
CBLCBOsing1.51Å1.67Å
CBLNAUsing1.44Å1.49Å
CALCANtrip1.20Å1.28Å
OAJCBKsing1.43Å1.42Å
CAXCBKsing1.51Å1.61Å
CAXOACdoub1.21Å1.24Å
CBOOAWsing1.42Å1.36Å
CBOCBNsing1.52Å1.55Å
OAHCBAsing1.36Å1.37Å
NAUCBCsing1.36Å1.43Å
OAECBEdoub1.22Å1.24Å
CANCBJsing1.49Å1.51Å
OAFCAYsing1.36Å1.35Å
CBACAYdoub1.40Å1.40ÅAromatic
CBACBGsing1.40Å1.40ÅAromatic
CBECBGsing1.47Å1.41Å
CBECBIsing1.47Å1.41Å
OAWCBNsing1.43Å1.39Å
CBCCBIdoub1.40Å1.44ÅAromatic
CBCCBBsing1.39Å1.41ÅAromatic
CBJCBNsing1.52Å1.57Å
CBJOAIsing1.43Å1.53Å
CBNCBBsing1.51Å1.43Å
CAYCARsing1.39Å1.39ÅAromatic
CBGCBFdoub1.41Å1.41ÅAromatic
CBICBHsing1.41Å1.44ÅAromatic
CBBCATdoub1.37Å1.40ÅAromatic
CARCASdoub1.38Å1.39ÅAromatic
CBFCASsing1.39Å1.41ÅAromatic
CBFCBDsing1.48Å1.40Å
CBHCBDsing1.47Å1.42Å
CBHCAZdoub1.40Å1.41ÅAromatic
CATCAZsing1.40Å1.38ÅAromatic
CBDOADdoub1.22Å1.24Å
CAZOAGsing1.36Å1.36Å
CAAH1sing1.09Å1.10Å
CAAH2sing1.09Å1.10Å
CAAH3sing1.09Å1.10Å
CBKH4sing1.09Å1.10Å
OAJH5sing0.97Å0.95Å
CABH6sing1.09Å1.10Å
CABH7sing1.09Å1.10Å
CABH8sing1.09Å1.10Å
OAKH9sing0.97Å0.95Å
CATH10sing1.08Å1.08Å
OAGH11sing0.97Å0.95Å
CASH12sing1.08Å1.08Å
CARH13sing1.08Å1.08Å
OAFH14sing0.97Å0.95Å
OAHH15sing0.97Å0.95Å
NAUH16sing1.01Å1.00Å
CBLH17sing1.08Å1.10Å
CAQH18sing1.08Å1.08Å
CAPH20sing1.08Å1.08Å
CBJH22sing1.09Å1.10Å
OAIH23sing0.97Å0.95Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CAMCAQCAP110.3°122.0°
CAQCAMCAO175.2°155.4°
CAMCAQH18124.8°118.3°
CAQCAPCAL110.8°121.8°
CAPCAQH18124.8°119.6°
CAQCAPH20124.6°119.7°
OAKCBMCAB105.4°109.5°
OAKCBMCBK111.0°109.5°
OAKCBMCBO112.1°109.5°
CBMOAKH9109.5°114.0°
CAMCAOCBL175.6°146.3°
CABCBMCBK109.3°109.5°
CABCBMCBO111.4°109.5°
CBMCABH6109.5°109.5°
CBMCABH7109.5°109.4°
CBMCABH8109.5°109.5°
CAPCALCAN172.6°157.7°
CALCAPH20124.6°118.5°
CAOCBLCBO104.6°105.4°
CAOCBLNAU106.7°105.6°
CAOCBLH17113.3°107.9°
CAAOAVCAX114.6°117.0°
OAVCAAH1109.5°109.5°
OAVCAAH2109.5°109.5°
OAVCAAH3109.5°109.5°
OAVCAXCBK119.6°120.0°
OAVCAXOAC121.0°120.0°
CBKCBMCBO107.7°109.5°
CBMCBKOAJ108.2°109.5°
CBMCBKCAX119.0°109.5°
CBMCBKH4104.5°109.5°
CBMCBOCBL109.8°113.6°
CBMCBOOAW119.6°111.1°
CBMCBOCBN132.7°119.7°
CBOCBLNAU109.6°112.8°
CBLCBOOAW116.4°125.0°
CBLCBOCBN112.2°118.7°
CBOCBLH17109.9°112.2°
CBLNAUCBC120.1°122.6°
CBLNAUH16106.7°111.0°
NAUCBLH17112.5°112.4°
CALCANCBJ176.0°153.7°
OAJCBKCAX112.9°109.5°
OAJCBKH4106.5°109.4°
CBKOAJH5109.5°113.9°
CBKCAXOAC119.4°120.0°
CAXCBKH4104.6°109.5°
OAWCBOCBN56.5°58.2°
CBOOAWCBN68.5°64.2°
CBOCBNOAW55.1°57.6°
CBOCBNCBJ102.1°118.3°
CBOCBNCBB120.7°116.3°
OAHCBACAY119.5°120.1°
OAHCBACBG119.3°120.2°
CBAOAHH15109.5°114.0°
NAUCBCCBI122.7°120.9°
NAUCBCCBB117.5°120.2°
CBCNAUH16106.8°111.0°
OAECBECBG119.0°120.1°
OAECBECBI121.1°120.0°
CANCBJCBN110.5°107.8°
CANCBJOAI104.2°109.8°
CANCBJH22107.5°109.7°
OAFCAYCBA118.3°119.9°
OAFCAYCAR121.4°119.9°
CAYOAFH14109.5°114.0°
CAYCBACBG121.2°119.6°
CBACAYCAR120.3°120.2°
CBACBGCBE120.6°120.3°
CBACBGCBF118.1°119.7°
CBGCBECBI120.0°119.9°
CBECBGCBF121.3°120.0°
CBECBICBC121.5°120.1°
CBECBICBH118.0°120.0°
OAWCBNCBJ129.1°123.5°
OAWCBNCBB115.7°110.0°
CBICBCCBB119.8°118.8°
CBCCBICBH120.5°119.9°
CBCCBBCBN123.4°117.9°
CBCCBBCAT117.9°121.3°
CBNCBJOAI119.9°109.8°
CBJCBNCBB114.9°117.5°
CBNCBJH22106.8°109.8°
OAICBJH22107.3°109.9°
CBJOAIH23109.5°114.0°
CBNCBBCAT118.7°120.9°
CAYCARCAS119.4°120.6°
CAYCARH13120.3°119.7°
CBGCBFCAS120.4°119.8°
CBGCBFCBD120.0°120.1°
CBICBHCBD121.6°120.0°
CBICBHCAZ117.9°119.7°
CBBCATCAZ123.3°120.3°
CBBCATH10118.4°119.9°
CARCASCBF120.6°120.1°
CARCASH12119.7°120.0°
CASCARH13120.3°119.7°
CASCBFCBD119.6°120.2°
CBFCASH12119.7°119.9°
CBFCBDCBH119.1°119.7°
CBFCBDOAD119.4°120.1°
CBDCBHCAZ120.5°120.3°
CBHCBDOAD121.6°120.1°
CBHCAZCAT120.6°119.7°
CBHCAZOAG120.0°120.2°
CATCAZOAG119.4°120.2°
CAZCATH10118.3°119.8°
CAZOAGH11109.5°114.0°
H1CAAH2109.5°109.4°
H1CAAH3109.5°109.5°
H2CAAH3109.5°109.4°
H6CABH7109.4°109.4°
H6CABH8109.5°109.5°
H7CABH8109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CAMCAQCAPH18180.0°179.8°
CAMCAQCAPCAL0.4°0.8°
CAQCAMCAOCBL11.7°60.1°
CAMCAQCAPH20179.6°178.1°
CAPCAQCAMCAO12.8°58.1°
CAQCAPCALH20180.0°178.9°
CAQCAPCALCAN1.0°108.0°
OAKCBMCABCBK119.3°120.0°
OAKCBMCABCBO121.8°120.0°
OAKCBMCBKCBO123.0°120.0°
OAKCBMCBOCBL42.3°58.7°
OAKCBMCBKOAJ18.0°66.2°
OAKCBMCBKCAX112.7°53.8°
OAKCBMCBOOAW96.1°154.2°
OAKCBMCBOCBN166.2°89.7°
OAKCBMCBKH4131.2°173.8°
OAKCBMCABH6180.0°91.0°
OAKCBMCABH760.0°28.9°
OAKCBMCABH860.0°148.9°
CAMCAOCBLCBO21.2°48.2°
CAMCAOCBLNAU94.9°71.5°
CAMCAOCBLH17140.9°168.1°
CAOCAMCAQH18167.2°121.6°
CABCBMCBKCBO121.2°120.0°
CABCBMCBOCBL75.5°178.8°
CABCBMCBKOAJ133.8°173.8°
CABCBMCBKCAX3.1°66.2°
CABCBMCBOOAW146.1°34.2°
CABCBMCBOCBN76.0°30.3°
CABCBMCBKH4113.0°53.8°
CBMCABH6H7120.0°120.0°
CBMCABH6H8120.0°120.1°
CBMCABH7H8120.0°120.0°
CABCBMOAKH9180.0°132.4°
CAPCALCANCBJ18.3°75.0°
CALCAPCAQH18179.5°179.4°
CAOCBLCBOCBM76.6°28.7°
CAOCBLCBONAU114.0°114.7°
CAOCBLCBOH17121.9°117.2°
CAOCBLNAUH17124.7°117.4°
CAOCBLCBOOAW143.5°170.5°
CAOCBLCBOCBN81.1°120.1°
CAOCBLNAUCBC64.0°148.4°
CAOCBLNAUH1657.5°13.8°
CAAOAVCAXCBK150.0°180.0°
CAAOAVCAXOAC27.8°0.0°
OAVCAAH1H2120.0°120.0°
OAVCAAH1H3120.0°120.1°
OAVCAAH2H3120.0°120.0°
OAVCAXCBKCBM70.3°65.0°
OAVCAXCBKOAJ58.2°175.0°
OAVCAXCBKOAC177.8°180.0°
CAXOAVCAAH1180.0°60.1°
CAXOAVCAAH260.0°180.0°
CAXOAVCAAH360.0°60.0°
OAVCAXCBKH4173.6°55.0°
CBKCBMCBOCBL164.7°61.2°
CBMCBKOAJCAX133.9°120.0°
CBMCBKOAJH4111.9°120.0°
CBMCBKCAXH4116.1°120.0°
CBMCBKCAXOAC111.9°115.0°
CBKCBMCBOOAW26.3°85.8°
CBKCBMCBOCBN43.8°150.3°
CBMCBKOAJH5180.0°71.1°
CBKCBMCABH660.6°29.0°
CBKCBMCABH759.3°148.9°
CBKCBMCABH8179.3°91.1°
CBKCBMOAKH961.8°12.4°
CBMCBOCBLOAW139.9°141.8°
CBMCBOCBLCBN157.7°148.8°
CBMCBOCBLNAU169.4°143.4°
CBOCBMCBKOAJ105.0°53.8°
CBOCBMCBKCAX124.3°173.8°
CBMCBOOAWCBN124.0°112.6°
CBMCBOCBNCBJ28.3°16.0°
CBMCBOCBNCBB157.3°164.3°
CBOCBMCBKH48.2°66.2°
CBOCBMCABH658.3°149.0°
CBOCBMCABH7178.2°91.1°
CBOCBMCABH861.8°28.9°
CBOCBMOAKH958.6°107.6°
CBMCBOCBLH1745.2°88.5°
CBOCBLNAUH17122.6°128.0°
CBLCBOOAWCBN100.2°104.8°
CBOCBLNAUCBC48.7°33.8°
CBLCBOCBNCBJ122.7°130.9°
CBLCBOCBNCBB6.3°17.4°
CBOCBLNAUH16170.2°100.8°
NAUCBLCBOOAW29.5°74.8°
NAUCBLCBOCBN32.9°5.4°
CBLNAUCBCH16121.5°134.6°
CBLNAUCBCCBI144.7°145.5°
CBLNAUCBCCBB34.1°37.6°
CALCANCBJCBN44.7°33.6°
CALCANCBJOAI174.8°153.2°
CANCALCAPH20179.0°70.9°
CALCANCBJH2271.6°85.9°
OAJCBKCAXH4115.4°119.9°
OAJCBKCAXOAC119.6°5.0°
CAXCBKOAJH546.1°48.9°
OACCAXCBKH44.2°125.0°
CBOOAWCBNCBJ76.3°104.7°
OAWCBOCBNCBB101.5°98.0°
OAWCBOCBLH1794.6°53.3°
CBOCBNCBJCAN73.9°54.5°
CBOCBNCBBCBC10.9°16.0°
CBOCBNCBJCBB132.5°148.0°
CBOCBNCBJOAI164.9°174.1°
CBOCBNCBBCAT166.9°163.3°
CBNCBOCBLH17157.0°122.7°
CBOCBNCBJH2242.8°65.1°
OAHCBACAYOAF0.2°0.4°
OAHCBACAYCBG179.5°180.0°
OAHCBACBGCBE0.3°1.6°
OAHCBACAYCAR179.4°179.6°
OAHCBACBGCBF180.0°178.9°
NAUCBCCBICBE0.6°5.5°
NAUCBCCBICBB178.8°176.9°
NAUCBCCBBCBN1.2°9.9°
NAUCBCCBICBH179.3°174.9°
NAUCBCCBBCAT179.1°170.8°
CBCNAUCBLH17171.3°94.2°
OAECBECBGCBA1.1°3.7°
OAECBECBGCBI179.5°180.0°
OAECBECBICBC1.1°5.6°
OAECBECBGCBF179.2°176.8°
OAECBECBICBH178.9°174.8°
CANCBJCBNOAW128.5°122.6°
CANCBJCBNOAI121.2°119.6°
CANCBJCBNH22116.7°119.5°
CANCBJOAIH22113.8°120.8°
CANCBJCBNCBB58.6°93.5°
CANCBJOAIH23180.0°60.1°
OAFCAYCBACAR179.7°180.0°
OAFCAYCBACBG179.8°179.7°
OAFCAYCARCAS179.6°179.6°
OAFCAYCARH130.4°0.4°
CAYCBACBGCBE179.9°178.4°
CAYCBACBGCBF0.5°1.1°
CBACAYCARCAS0.7°0.3°
CBACAYCARH13179.3°179.6°
CBACAYOAFH14180.0°90.0°
CAYCBAOAHH15179.3°90.0°
CBACBGCBECBF179.6°179.5°
CBACBGCBECBI179.3°176.3°
CBGCBACAYCAR0.1°0.4°
CBACBGCBFCAS0.4°1.1°
CBACBGCBFCBD179.9°178.7°
CBGCBAOAHH150.2°89.9°
CBGCBECBICBC179.4°174.4°
CBGCBECBICBH0.6°5.2°
CBECBGCBFCAS179.9°178.4°
CBECBGCBFCBD0.2°1.8°
CBECBICBCCBH179.9°179.6°
CBECBICBCCBB179.4°177.6°
CBICBECBGCBF0.3°3.3°
CBECBICBHCBD0.3°2.0°
CBECBICBHCAZ179.5°177.1°
OAWCBNCBBCBC52.1°79.0°
OAWCBNCBJCBB172.9°143.9°
OAWCBNCBJOAI110.4°117.8°
OAWCBNCBBCAT130.0°100.4°
OAWCBNCBJH2211.8°3.1°
CBICBCCBBCBN177.6°173.2°
CBICBCCBBCAT0.3°6.2°
CBCCBICBHCBD179.6°177.6°
CBCCBICBHCAZ0.4°3.3°
CBICBCNAUH1623.3°79.9°
CBCCBBCBNCBJ134.0°132.6°
CBCCBBCBNCAT177.9°179.4°
CBBCBCCBICBH0.6°2.0°
CBCCBBCATCAZ0.2°4.9°
CBCCBBCATH10179.8°175.0°
CBBCBCNAUH16155.5°97.0°
CBNCBJOAIH22121.9°120.8°
CBJCBNCBBCAT43.9°48.1°
CBNCBJOAIH2355.8°178.5°
OAICBJCBNCBB62.6°26.1°
CBNCBBCATCAZ178.2°174.4°
CBNCBBCATH101.8°5.6°
CBBCBNCBJH22175.3°147.0°
CAYCARCASH13180.0°180.0°
CAYCARCASCBF0.8°0.3°
CAYCARCASH12179.2°179.7°
CARCAYOAFH140.4°90.0°
CBGCBFCASCAR0.2°0.4°
CBGCBFCASCBD179.7°179.8°
CBGCBFCBDCBH0.4°5.0°
CBGCBFCBDOAD179.4°174.9°
CBGCBFCASH12179.8°179.5°
CBICBHCBDCBF0.2°3.1°
CBICBHCBDCAZ179.2°179.0°
CBICBHCAZCAT0.0°4.7°
CBICBHCBDOAD179.7°176.9°
CBICBHCAZOAG179.6°175.4°
CBBCATCAZCBH0.3°0.6°
CBBCATCAZH10180.0°179.9°
CBBCATCAZOAG179.3°179.4°
CARCASCBFH12180.0°179.9°
CARCASCBFCBD179.5°179.4°
CASCBFCBDCBH179.9°175.2°
CASCBFCBDOAD0.3°4.8°
CBFCASCARH13179.2°179.6°
CBFCBDCBHOAD179.8°180.0°
CBFCBDCBHCAZ179.0°177.9°
CBDCBFCASH120.5°0.7°
CBDCBHCAZCAT179.2°176.3°
CBDCBHCAZOAG1.2°3.7°
CBHCAZCATOAG179.6°180.0°
CAZCBHCBDOAD1.2°2.2°
CBHCAZCATH10179.7°179.4°
CBHCAZOAGH110.7°90.0°
CATCAZOAGH11179.7°90.0°
OAGCAZCATH100.7°0.5°
H1CAAH2H3120.0°120.0°
H4CBKOAJH568.1°168.9°
H6CABH7H8120.0°120.0°
H12CASCARH130.8°0.3°
H16NAUCBLH1767.2°131.2°
H18CAQCAPH200.5°1.7°
H22CBJOAIH2366.1°60.7°

223532

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