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384

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CL2CAPsing1.74Å1.69Å
CAQCAPdoub1.38Å1.38ÅAromatic
CAQCARsing1.38Å1.39ÅAromatic
CBAOAZsing1.43Å1.46Å
CAPCAOsing1.38Å1.41ÅAromatic
CL1CARsing1.74Å1.72Å
CARCASdoub1.38Å1.40ÅAromatic
OAZCAYsing1.43Å1.37Å
CAOCANdoub1.38Å1.37ÅAromatic
CBCOBDsing1.43Å1.42Å
CBCCBBsing1.53Å1.48Å
OBDCBEsing1.43Å1.49Å
CASCANsing1.38Å1.37ÅAromatic
CAYCAXsing1.53Å1.51Å
CANSAKsing1.76Å1.76Å
OAWCAXsing1.43Å1.38Å
OAWCAFsing1.43Å1.44Å
CAANABsing1.46Å1.45Å
CAACAFsing1.53Å1.51Å
CBBNABsing1.47Å1.45Å
NABCsing1.34Å1.38Å
CAFCAEsing1.52Å1.55Å
SAKNsing1.66Å1.64Å
SAKOALdoub1.42Å1.44Å
SAKOAMdoub1.42Å1.44Å
NCAEsing1.46Å1.47Å
NCAsing1.46Å1.47Å
COdoub1.22Å1.23Å
CCAsing1.50Å1.49Å
CAECAIsing1.52Å1.56Å
CACBsing1.53Å1.52Å
CAICAHsing1.52Å1.50Å
CBCAHsing1.52Å1.53Å
CBAH1sing1.09Å1.10Å
CBAH2sing1.09Å1.10Å
CBAH3sing1.09Å1.10Å
CAYH4sing1.09Å1.10Å
CAYH5sing1.09Å1.10Å
CAXH6sing1.09Å1.10Å
CAXH7sing1.09Å1.10Å
CAFH8sing1.09Å1.10Å
CAAH9sing1.09Å1.10Å
CAAH10sing1.10Å1.10Å
CBBH11sing1.09Å1.10Å
CBBH12sing1.09Å1.10Å
CBCH13sing1.09Å1.10Å
CBCH14sing1.09Å1.10Å
CBEH15sing1.09Å1.10Å
CBEH16sing1.09Å1.10Å
CBEH17sing1.09Å1.10Å
CAH18sing1.10Å1.10Å
CBH19sing1.09Å1.10Å
CBH20sing1.10Å1.10Å
CAHH21sing1.09Å1.10Å
CAHH22sing1.09Å1.10Å
CAIH23sing1.09Å1.10Å
CAIH24sing1.09Å1.10Å
CAEH25sing1.09Å1.10Å
CASH26sing1.08Å1.08Å
CAQH27sing1.08Å1.08Å
CAOH28sing1.08Å1.08Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CL2CAPCAQ121.3°120.0°
CL2CAPCAO119.9°120.0°
CAPCAQCAR119.4°120.0°
CAQCAPCAO118.8°119.9°
CAPCAQH27120.3°119.9°
CAQCARCL1118.8°120.0°
CAQCARCAS121.5°120.0°
CARCAQH27120.3°120.1°
CBAOAZCAY109.8°114.0°
OAZCBAH1109.5°109.4°
OAZCBAH2109.5°109.5°
OAZCBAH3109.5°109.5°
CAPCAOCAN120.6°120.0°
CAPCAOH28119.7°119.9°
CL1CARCAS119.7°120.0°
CARCASCAN118.7°120.0°
CARCASH26120.6°120.0°
OAZCAYCAX110.3°109.5°
OAZCAYH4109.3°109.5°
OAZCAYH5109.3°109.4°
CAOCANCAS121.0°120.0°
CAOCANSAK119.5°120.0°
CANCAOH28119.7°120.0°
OBDCBCCBB111.2°109.5°
CBCOBDCBE112.0°114.0°
OBDCBCH13109.1°109.5°
OBDCBCH14109.1°109.5°
CBCCBBNAB111.9°109.5°
CBCCBBH11108.9°109.4°
CBCCBBH12108.9°109.5°
CBBCBCH13109.0°109.5°
CBBCBCH14109.1°109.5°
OBDCBEH15109.5°109.5°
OBDCBEH16109.5°109.5°
OBDCBEH17109.5°109.5°
CASCANSAK119.5°120.0°
CANCASH26120.7°120.0°
CAYCAXOAW111.6°109.4°
CAXCAYH4109.3°109.5°
CAXCAYH5109.3°109.5°
CAYCAXH6108.9°109.5°
CAYCAXH7108.9°109.5°
CANSAKN103.7°107.2°
CANSAKOAL107.9°106.4°
CANSAKOAM106.7°106.4°
CAXOAWCAF116.9°114.0°
OAWCAXH6108.9°109.5°
OAWCAXH7108.9°109.4°
OAWCAFCAA103.5°109.7°
OAWCAFCAE107.7°109.4°
OAWCAFH8111.8°108.9°
NABCAACAF113.0°110.8°
CAANABCBB117.1°118.4°
CAANABC124.2°123.7°
NABCAAH9108.6°110.7°
NABCAAH10108.6°108.6°
CAACAFCAE112.7°110.6°
CAACAFH8110.7°109.2°
CAFCAAH9108.6°110.1°
CAFCAAH10108.6°108.6°
CBBNABC118.6°118.0°
NABCBBH11108.8°109.4°
NABCBBH12108.8°109.4°
NABCO118.4°118.5°
NABCCA125.0°122.4°
CAFCAEN109.5°111.1°
CAFCAECAI113.4°112.0°
CAECAFH8110.2°109.1°
CAFCAEH25107.4°107.6°
NSAKOAL107.8°106.4°
NSAKOAM110.7°106.4°
SAKNCAE116.6°119.8°
SAKNCA119.4°120.0°
OALSAKOAM118.9°123.2°
CAENCA117.1°120.1°
NCAECAI110.9°110.8°
NCAEH25108.3°107.5°
NCAC114.0°110.1°
NCACB111.1°109.8°
NCAH18107.2°108.9°
OCCA116.6°119.1°
CCACB110.5°109.6°
CCAH18107.0°109.2°
CAECAICAH112.1°111.4°
CAECAIH23108.8°109.5°
CAECAIH24108.8°108.9°
CAICAEH25107.2°107.6°
CACBCAH108.7°110.9°
CBCAH18106.6°109.1°
CACBH19109.7°110.5°
CACBH20109.7°108.7°
CAICAHCB110.4°111.7°
CAICAHH21109.2°109.0°
CAICAHH22109.2°109.1°
CAHCAIH23108.8°109.3°
CAHCAIH24108.8°108.9°
CAHCBH19109.7°110.1°
CAHCBH20109.7°108.5°
CBCAHH21109.3°109.1°
CBCAHH22109.3°109.1°
H1CBAH2109.5°109.5°
H1CBAH3109.5°109.5°
H2CBAH3109.5°109.5°
H4CAYH5109.5°109.5°
H6CAXH7109.5°109.5°
H9CAAH10109.4°107.9°
H11CBBH12109.5°109.5°
H13CBCH14109.5°109.4°
H15CBEH16109.5°109.5°
H15CBEH17109.4°109.4°
H16CBEH17109.5°109.4°
H19CBH20109.5°108.0°
H21CAHH22109.5°108.9°
H23CAIH24109.4°108.7°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CL2CAPCAQCAO179.0°179.7°
CL2CAPCAQCAR179.4°180.0°
CL2CAPCAOCAN179.5°179.8°
CL2CAPCAQH270.6°0.3°
CL2CAPCAOH280.5°0.3°
CAPCAQCARH27180.0°179.7°
CAPCAQCARCL1179.1°180.0°
CAPCAQCARCAS0.3°0.0°
CAQCAPCAOCAN0.5°0.5°
CAQCAPCAOH28179.5°180.0°
CARCAQCAPCAO0.3°0.3°
CAQCARCL1CAS179.4°180.0°
CAQCARCASCAN0.4°0.1°
CAQCARCASH26179.7°180.0°
CBAOAZCAYCAX177.8°175.2°
OAZCBAH1H2120.0°120.0°
OAZCBAH1H3120.0°120.1°
OAZCBAH2H3120.0°120.1°
CBAOAZCAYH462.1°64.7°
CBAOAZCAYH557.6°55.2°
CAPCAOCANH28180.0°179.5°
CAPCAOCANCAS0.5°0.5°
CAPCAOCANSAK179.6°179.7°
CAOCAPCAQH27179.6°180.0°
CL1CARCASCAN179.0°180.0°
CL1CARCASH261.0°0.0°
CL1CARCAQH271.0°0.3°
CARCASCANCAO0.5°0.2°
CARCASCANH26180.0°179.9°
CARCASCANSAK179.7°180.0°
CASCARCAQH27179.7°179.7°
OAZCAYCAXH4120.1°120.0°
OAZCAYCAXH5120.1°120.0°
OAZCAYCAXOAW61.7°65.8°
CAYOAZCBAH1180.0°56.0°
CAYOAZCBAH260.0°175.9°
CAYOAZCBAH360.0°64.1°
OAZCAYH4H5119.6°119.9°
OAZCAYCAXH6178.0°174.2°
OAZCAYCAXH758.7°54.2°
CAOCANCASSAK179.8°179.8°
CAOCANSAKN75.8°90.2°
CAOCANSAKOAL38.4°156.2°
CAOCANSAKOAM167.3°23.3°
CAOCANCASH26179.5°179.7°
OBDCBCCBBH13120.3°120.0°
OBDCBCCBBH14120.3°120.0°
OBDCBCCBBNAB61.8°65.9°
OBDCBCCBBH11177.8°54.0°
OBDCBCCBBH1258.5°174.1°
OBDCBCH13H14119.2°120.0°
CBCOBDCBEH15180.0°64.6°
CBCOBDCBEH1660.0°175.4°
CBCOBDCBEH1760.0°55.4°
CBBCBCOBDCBE73.7°176.3°
CBCCBBNABCAA72.6°95.3°
CBCCBBNABH11120.4°120.0°
CBCCBBNABH12120.4°120.0°
CBCCBBNABC110.6°84.9°
CBCCBBH11H12118.9°120.1°
CBBCBCH13H14119.2°120.0°
CBEOBDCBCH13166.0°56.2°
CBEOBDCBCH1446.5°63.7°
OBDCBEH15H16120.0°120.1°
OBDCBEH15H17120.0°120.0°
OBDCBEH16H17120.0°120.0°
CASCANSAKN104.0°90.0°
CASCANSAKOAL141.8°23.6°
CASCANSAKOAM12.9°156.5°
CASCANCAOH28179.5°180.0°
CAYCAXOAWH6120.3°120.0°
CAYCAXOAWH7120.3°120.0°
CAYCAXOAWCAF161.3°173.6°
CAXCAYH4H5119.6°120.0°
CAYCAXH6H7119.0°120.0°
CANSAKNOAL114.2°113.5°
CANSAKNOAM114.1°113.6°
CANSAKOALOAM121.6°122.9°
CANSAKNCAE80.1°90.0°
CANSAKNCA129.7°89.9°
SAKCANCASH260.3°0.1°
SAKCANCAOH280.4°0.2°
CAXOAWCAFCAA156.2°150.7°
CAXOAWCAFCAE84.2°87.9°
OAWCAXCAYH458.5°54.2°
OAWCAXCAYH5178.2°174.2°
OAWCAXH6H7119.0°120.0°
CAXOAWCAFH837.0°31.2°
OAWCAFCAANAB167.4°37.6°
OAWCAFCAACAE116.1°120.7°
OAWCAFCAAH8119.9°119.3°
OAWCAFCAEH8122.2°119.0°
OAWCAFCAEN119.0°53.8°
OAWCAFCAECAI116.6°178.4°
CAFOAWCAXH640.9°66.4°
CAFOAWCAXH778.4°53.6°
OAWCAFCAAH972.1°160.3°
OAWCAFCAAH1046.8°81.7°
OAWCAFCAEH251.6°63.6°
NABCAACAFH9120.5°122.7°
NABCAACAFH10120.6°119.3°
CAANABCBBC176.8°179.7°
NABCAACAFCAE76.5°83.1°
CAANABCO178.9°177.1°
CAANABCCA1.9°3.3°
NABCAACAFH847.4°156.9°
NABCAAH9H10118.4°118.8°
CAANABCBBH1147.8°144.7°
CAANABCBBH12167.0°24.7°
CAFCAANABCBB114.8°112.4°
CAFCAANABC61.8°67.9°
CAACAFCAEH8124.2°120.1°
CAACAFCAEN5.4°67.1°
CAACAFCAECAI129.8°57.5°
CAFCAAH9H10118.4°118.4°
CAACAFCAEH25112.0°175.5°
CBBNABCO2.4°2.6°
CBBNABCCA174.6°177.0°
CBBNABCAAH9124.7°125.2°
CBBNABCAAH105.7°6.9°
NABCBBH11H12118.9°120.0°
NABCBBCBCH1358.4°174.0°
NABCBBCBCH14177.9°54.1°
NABCCAN4.7°57.8°
NABCOCA177.3°179.6°
NABCCACB121.3°63.2°
CNABCAAH958.7°54.5°
CNABCAAH10177.7°172.9°
CNABCBBH11129.0°35.0°
CNABCBBH129.7°155.1°
NABCCAH18123.0°177.3°
CAFCAENSAK130.4°109.7°
CAFCAENCAI125.9°125.2°
CAFCAENH25116.8°117.5°
CAFCAENCA78.7°70.3°
CAFCAECAIH25118.3°118.0°
CAFCAECAICAH75.8°118.1°
CAECAFCAAH944.0°39.6°
CAECAFCAAH10162.9°157.6°
CAFCAECAIH23163.8°3.0°
CAFCAECAIH2444.6°121.7°
NSAKOALOAM127.0°123.0°
SAKNCAECA150.9°180.0°
SAKNCAC137.5°100.2°
SAKNCAECAI103.8°125.1°
SAKNCACB96.9°138.9°
SAKNCAH1819.2°19.5°
SAKNCAEH2513.6°7.8°
OALSAKNCAE165.7°156.5°
OALSAKNCA15.5°23.6°
OAMSAKNCAE34.1°23.5°
OAMSAKNCA116.1°156.5°
CAENCAC72.5°79.8°
NCAECAIH25118.0°117.3°
CAENCACB53.2°41.0°
NCAECAICAH47.9°6.7°
NCAECAFH8118.8°172.8°
CAENCAH18169.3°160.5°
NCAECAIH2372.5°127.7°
NCAECAIH24168.3°113.5°
NCACO178.3°121.8°
NCACCB126.0°121.0°
NCACH18118.3°119.5°
CANCAECAI47.1°54.9°
NCACBH18116.5°119.3°
NCACBCAH57.3°17.5°
NCACBH19177.2°104.9°
NCACBH2062.6°136.7°
CANCAEH25164.5°172.2°
OCCACB55.7°117.2°
OCCAH1859.9°2.3°
CCACBH18115.9°119.5°
CCACBCAH70.3°138.7°
CCACBH1949.6°16.3°
CCACBH20169.9°102.2°
CAECAICAHH23120.4°121.1°
CAECAICAHH24120.4°120.2°
CAECAICAHCB56.1°47.7°
CAICAECAFH85.6°62.6°
CAECAICAHH21176.2°168.3°
CAECAICAHH2264.1°73.0°
CAECAIH23H24118.8°118.9°
CACBCAHCAI60.3°61.5°
CACBCAHH19119.9°122.6°
CACBCAHH20119.9°119.3°
CACBH19H20120.4°118.9°
CACBCAHH21179.6°177.9°
CACBCAHH2259.9°59.1°
CAICAHCBH21120.1°120.5°
CAICAHCBH22120.1°120.6°
CAICAHCBH19179.8°61.1°
CAICAHCBH2059.6°179.2°
CAICAHH21H22119.6°118.8°
CAHCAIH23H24118.8°118.8°
CAHCAICAEH25165.9°124.0°
CAHCBCAH18173.8°101.8°
CAHCBH19H20120.4°118.3°
CBCAHH21H22119.6°119.0°
CBCAHCAIH2364.3°73.4°
CBCAHCAIH24176.5°167.9°
H1CBAH2H3120.0°120.0°
H4CAYCAXH661.9°65.8°
H4CAYCAXH7178.8°174.2°
H5CAYCAXH657.9°54.2°
H5CAYCAXH761.5°65.8°
H8CAFCAAH9167.9°80.4°
H8CAFCAAH1073.1°37.6°
H8CAFCAEH25123.8°55.4°
H11CBBCBCH1361.9°66.0°
H11CBBCBCH1457.5°174.0°
H12CBBCBCH13178.8°54.1°
H12CBBCBCH1461.8°65.9°
H15CBEH16H17120.0°119.9°
H18CACBH1966.3°135.8°
H18CACBH2053.9°17.4°
H19CBCAHH2159.7°59.4°
H19CBCAHH2260.0°178.2°
H20CBCAHH2160.5°58.6°
H20CBCAHH22179.7°60.2°
H21CAHCAIH2355.8°47.2°
H21CAHCAIH2463.4°71.5°
H22CAHCAIH23175.5°165.9°
H22CAHCAIH2456.3°47.3°
H23CAICAEH2545.5°115.0°
H24CAICAEH2573.7°3.7°

222926

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