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90B

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CAWCAXsing1.53Å1.49Å
CAWNAVsing1.47Å1.45Å
CATCASsing1.53Å1.49Å
CATCAUsing1.53Å1.48Å
CASCAXsing1.53Å1.45Å
CASNARsing1.47Å1.42Å
NAVCAUsing1.47Å1.46Å
NARCAQsing1.35Å1.29Å
OAYCAQdoub1.22Å1.15Å
CAQCAPsing1.48Å1.36Å
CAZCAPdoub1.39Å1.36ÅAromatic
CAZCAKsing1.39Å1.37ÅAromatic
CAPCAOsing1.40Å1.31ÅAromatic
NAJCAKsing1.40Å1.32Å
NAJCAIsing1.38Å1.33Å
CAKCALdoub1.39Å1.36ÅAromatic
NAHCAIdoub1.30Å1.33ÅAromatic
NAHCAGsing1.31Å1.33ÅAromatic
CAOCAMdoub1.38Å1.32ÅAromatic
CAISBAsing1.71Å1.75ÅAromatic
CAGCAFdoub1.37Å1.33ÅAromatic
CALCAMsing1.38Å1.39ÅAromatic
CAMBRsing1.89Å1.79Å
SBACAFsing1.76Å1.70ÅAromatic
CAFCAEsing1.46Å1.35Å
CAENADsing1.35Å1.31Å
CAEOBBdoub1.22Å1.19Å
NADCACsing1.40Å1.35Å
CBDCBCsing1.51Å1.47Å
CACCBCdoub1.39Å1.39ÅAromatic
CACCABsing1.39Å1.38ÅAromatic
CBCCBEsing1.38Å1.37ÅAromatic
CABCLsing1.74Å1.69Å
CABCBGdoub1.38Å1.38ÅAromatic
CBECBFdoub1.38Å1.38ÅAromatic
CBGCBFsing1.38Å1.37ÅAromatic
CATH1sing1.09Å1.10Å
CATH2sing1.09Å1.10Å
CAUH3sing1.09Å1.10Å
CAUH4sing1.09Å1.10Å
NAVH5sing1.01Å1.00Å
CAWH7sing1.09Å1.10Å
CAWH8sing1.09Å1.10Å
CAXH9sing1.09Å1.10Å
CAXH10sing1.09Å1.10Å
CASH11sing1.09Å1.10Å
NARH12sing0.97Å1.00Å
CAZH13sing1.08Å1.08Å
CAOH14sing1.08Å1.08Å
CALH15sing1.08Å1.08Å
NAJH16sing0.97Å1.00Å
CAGH17sing1.08Å1.08Å
NADH18sing0.97Å1.00Å
CBGH19sing1.08Å1.08Å
CBFH20sing1.08Å1.08Å
CBEH21sing1.08Å1.08Å
CBDH22sing1.09Å1.10Å
CBDH23sing1.09Å1.10Å
CBDH24sing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CAXCAWNAV108.6°109.6°
CAWCAXCAS108.4°109.3°
CAXCAWH7109.7°109.5°
CAXCAWH8109.7°109.4°
CAWCAXH9109.7°109.4°
CAWCAXH10109.8°109.5°
CAWNAVCAU115.1°111.2°
CAWNAVH5108.1°111.0°
NAVCAWH7109.7°109.5°
NAVCAWH8109.7°109.4°
CASCATCAU111.0°109.2°
CATCASCAX114.9°109.2°
CATCASNAR114.3°109.5°
CASCATH1109.1°109.5°
CASCATH2109.1°109.5°
CATCASH11109.4°109.6°
CATCAUNAV112.4°109.5°
CAUCATH1109.1°109.5°
CAUCATH2109.1°109.5°
CATCAUH3108.7°109.4°
CATCAUH4108.7°109.4°
CAXCASNAR97.4°109.5°
CASCAXH9109.7°109.5°
CASCAXH10109.7°109.6°
CAXCASH11110.0°109.5°
CASNARCAQ132.9°120.0°
NARCASH11110.4°109.5°
CASNARH12113.6°120.0°
NAVCAUH3108.7°109.5°
NAVCAUH4108.7°109.5°
CAUNAVH5108.0°111.0°
NARCAQOAY126.2°119.9°
NARCAQCAP117.4°120.0°
CAQNARH12113.5°120.0°
OAYCAQCAP115.6°120.0°
CAQCAPCAZ126.0°120.1°
CAQCAPCAO113.6°120.1°
CAPCAZCAK120.6°119.8°
CAZCAPCAO120.3°119.8°
CAPCAZH13119.7°120.1°
CAZCAKNAJ118.1°120.0°
CAZCAKCAL117.7°120.0°
CAKCAZH13119.7°120.1°
CAPCAOCAM121.7°120.0°
CAPCAOH14119.1°120.0°
CAKNAJCAI126.1°120.0°
NAJCAKCAL124.2°120.0°
CAKNAJH16116.9°120.1°
NAJCAINAH124.0°124.7°
NAJCAISBA129.8°124.7°
CAINAJH16117.0°119.9°
CAKCALCAM119.8°120.2°
CAKCALH15120.1°119.9°
CAINAHCAG115.4°117.3°
NAHCAISBA106.2°110.5°
NAHCAGCAF118.2°114.0°
NAHCAGH17120.9°123.0°
CAOCAMCAL119.8°120.2°
CAOCAMBR110.4°119.9°
CAMCAOH14119.2°120.0°
CAISBACAF94.1°90.4°
CAGCAFSBA106.0°107.8°
CAGCAFCAE133.3°126.1°
CAFCAGH17120.9°123.0°
CALCAMBR129.6°119.9°
CAMCALH15120.1°119.9°
SBACAFCAE120.7°126.1°
CAFCAENAD122.6°120.0°
CAFCAEOBB115.3°120.0°
NADCAEOBB122.0°120.0°
CAENADCAC122.0°120.0°
CAENADH18119.0°120.0°
NADCACCBC120.2°120.1°
NADCACCAB118.2°120.0°
CACNADH18119.0°120.0°
CBDCBCCAC124.4°120.0°
CBDCBCCBE118.7°120.0°
CBCCBDH22109.5°109.4°
CBCCBDH23109.5°109.5°
CBCCBDH24109.5°109.5°
CBCCACCAB121.7°119.9°
CACCBCCBE116.8°120.0°
CACCABCL123.7°120.1°
CACCABCBG119.7°119.8°
CBCCBECBF123.0°120.1°
CBCCBEH21118.5°119.9°
CLCABCBG116.6°120.1°
CABCBGCBF119.9°120.1°
CABCBGH19120.0°119.9°
CBECBFCBG118.9°120.1°
CBECBFH20120.5°119.9°
CBFCBEH21118.5°120.0°
CBFCBGH19120.0°120.0°
CBGCBFH20120.5°120.0°
H1CATH2109.5°109.6°
H3CAUH4109.5°109.5°
H7CAWH8109.5°109.4°
H9CAXH10109.5°109.5°
H22CBDH23109.5°109.5°
H22CBDH24109.4°109.4°
H23CBDH24109.4°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CAXCAWNAVH7119.9°120.1°
CAXCAWNAVH8119.9°120.0°
CAWCAXCASCAT37.4°57.6°
CAWCAXCASH9119.8°119.9°
CAWCAXCASH10119.9°120.0°
CAWCAXCASNAR158.6°177.5°
CAXCAWNAVCAU35.9°61.7°
CAXCAWNAVH5156.7°174.2°
CAXCAWH7H8120.4°119.9°
CAWCAXH9H10120.5°120.0°
CAWCAXCASH1186.5°62.3°
CAWNAVCAUCAT24.3°61.8°
NAVCAWCAXCAS68.2°59.1°
CAWNAVCAUH5120.9°124.1°
CAWNAVCAUH396.1°178.3°
CAWNAVCAUH4144.7°58.3°
NAVCAWH7H8120.4°119.9°
NAVCAWCAXH951.7°60.8°
NAVCAWCAXH10172.0°179.2°
CASCATCAUH1120.2°119.9°
CASCATCAUH2120.2°120.0°
CATCASCAXNAR121.2°119.9°
CATCASCAXH11123.9°120.0°
CATCASNARH11123.8°120.2°
CASCATCAUNAV54.5°59.2°
CATCASNARCAQ47.3°155.0°
CASCATH1H2119.3°120.1°
CASCATCAUH365.9°179.2°
CASCATCAUH4175.0°60.8°
CATCASCAXH982.4°62.2°
CATCASCAXH10157.3°177.6°
CATCASNARH12132.7°25.0°
CAUCATCASCAX21.8°57.7°
CAUCATCASNAR89.6°177.6°
CATCAUNAVH3120.4°119.9°
CATCAUNAVH4120.4°120.0°
CAUCATH1H2119.3°120.2°
CATCAUH3H4118.7°119.9°
CATCAUNAVH596.6°174.2°
CAUCATCASH11146.0°62.3°
CAXCASNARH11114.6°120.1°
CAXCASNARCAQ168.9°85.3°
CAXCASCATH1142.0°177.6°
CAXCASCATH298.4°62.3°
CASCAXCAWH751.7°179.2°
CASCAXCAWH8172.0°60.9°
CASCAXH9H10120.5°120.2°
CAXCASNARH1211.1°94.7°
CASNARCAQH12180.0°180.0°
CASNARCAQOAY15.5°0.0°
CASNARCAQCAP175.0°180.0°
NARCASCATH130.6°62.5°
NARCASCATH2150.2°57.6°
NARCASCAXH938.8°57.7°
NARCASCAXH1081.6°62.5°
NAVCAUCATH1174.8°179.1°
NAVCAUCATH265.7°60.7°
NAVCAUH3H4118.7°120.0°
CAUNAVCAWH784.0°178.2°
CAUNAVCAWH8155.7°58.3°
NARCAQOAYCAP169.7°180.0°
NARCAQCAPCAZ81.2°179.7°
NARCAQCAPCAO102.5°0.1°
CAQNARCASH1176.5°34.9°
OAYCAQCAPCAZ108.1°0.3°
OAYCAQCAPCAO68.2°179.9°
OAYCAQNARH12164.5°180.0°
CAQCAPCAZCAO176.0°179.8°
CAQCAPCAZCAK178.8°180.0°
CAQCAPCAOCAM179.9°180.0°
CAPCAQNARH125.0°0.0°
CAQCAPCAZH131.2°0.1°
CAQCAPCAOH140.1°0.1°
CAPCAZCAKH13180.0°180.0°
CAPCAZCAKNAJ179.5°180.0°
CAPCAZCAKCAL1.0°0.0°
CAZCAPCAOCAM3.5°0.2°
CAZCAPCAOH14176.5°179.7°
CAKCAZCAPCAO2.8°0.2°
CAZCAKNAJCAL179.5°180.0°
CAZCAKNAJCAI156.5°26.4°
CAZCAKCALCAM0.1°0.2°
CAZCAKCALH15179.9°180.0°
CAZCAKNAJH1623.5°153.7°
CAPCAOCAMH14180.0°180.0°
CAPCAOCAMCAL2.3°0.0°
CAPCAOCAMBR177.4°180.0°
CAOCAPCAZH13177.2°179.7°
CAKNAJCAIH16180.0°180.0°
CAKNAJCAINAH172.6°6.4°
CAKNAJCAISBA6.7°173.3°
NAJCAKCALCAM179.4°179.7°
NAJCAKCAZH130.5°0.0°
NAJCAKCALH150.6°0.0°
CAINAJCAKCAL23.0°153.6°
NAJCAINAHSBA179.5°179.7°
NAJCAINAHCAG178.0°180.0°
NAJCAISBACAF178.8°180.0°
CAKCALCAMCAO0.5°0.2°
CAKCALCAMH15180.0°179.7°
CAKCALCAMBR174.5°179.8°
CALCAKCAZH13179.0°180.0°
CALCAKNAJH16156.9°26.4°
CAINAHCAGCAF2.3°0.1°
NAHCAISBACAF1.8°0.2°
NAHCAINAJH167.4°173.6°
CAINAHCAGH17177.7°180.0°
CAGNAHCAISBA2.5°0.2°
NAHCAGCAFH17180.0°179.9°
NAHCAGCAFSBA0.7°0.1°
NAHCAGCAFCAE179.6°179.9°
CAOCAMCALBR174.0°180.0°
CAOCAMCALH15179.5°180.0°
CAISBACAFCAG0.6°0.2°
CAISBACAFCAE178.4°180.0°
SBACAINAJH16173.3°6.7°
CAGCAFSBACAE179.0°179.8°
CAGCAFCAENAD10.8°179.8°
CAGCAFCAEOBB166.8°0.2°
CALCAMCAOH14177.7°180.0°
BRCAMCAOH142.6°0.0°
BRCAMCALH155.5°0.0°
SBACAFCAENAD170.5°0.0°
SBACAFCAEOBB11.9°179.9°
SBACAFCAGH17179.2°179.8°
CAFCAENADOBB177.4°180.0°
CAFCAENADCAC179.0°174.4°
CAECAFCAGH170.4°0.0°
CAFCAENADH180.9°5.6°
CAENADCACH18180.0°180.0°
CAENADCACCBC103.5°127.8°
CAENADCACCAB78.7°51.9°
OBBCAENADCAC1.6°5.5°
OBBCAENADH18178.4°174.5°
NADCACCBCCBD2.2°0.0°
NADCACCBCCAB177.8°179.6°
NADCACCBCCBE179.4°179.8°
NADCACCABCL0.8°0.1°
NADCACCABCBG178.8°180.0°
CBDCBCCACCBE178.4°179.8°
CBDCBCCACCAB179.9°179.7°
CBDCBCCBECBF179.2°179.7°
CBDCBCCBEH210.8°0.1°
CBCCBDH22H23120.0°120.1°
CBCCBDH22H24120.0°120.0°
CBCCBDH23H24120.0°120.1°
CBCCACCABCL177.0°179.7°
CBCCACCABCBG1.0°0.4°
CACCBCCBECBF2.3°0.5°
CBCCACNADH1876.5°52.3°
CACCBCCBEH21177.7°179.7°
CACCBCCBDH2289.1°89.9°
CACCBCCBDH23150.9°150.0°
CACCBCCBDH2430.9°30.0°
CABCACCBCCBE1.7°0.6°
CACCABCLCBG178.1°179.9°
CACCABCBGCBF0.9°0.1°
CABCACNADH18101.3°128.1°
CACCABCBGH19179.1°179.9°
CBCCBECBFH21180.0°179.8°
CBCCBECBFCBG2.3°0.2°
CBCCBECBFH20177.6°179.8°
CBECBCCBDH2289.3°89.8°
CBECBCCBDH2330.7°30.2°
CBECBCCBDH24150.7°150.2°
CLCABCBGCBF177.2°180.0°
CLCABCBGH192.8°0.0°
CABCBGCBFCBE1.5°0.0°
CABCBGCBFH19180.0°179.9°
CABCBGCBFH20178.4°180.0°
CBECBFCBGH20180.0°180.0°
CBECBFCBGH19178.5°180.0°
CBGCBFCBEH21177.7°180.0°
H1CATCAUH354.3°60.9°
H1CATCAUH464.8°59.1°
H1CATCASH1193.7°57.6°
H2CATCAUH3173.9°59.3°
H2CATCAUH454.7°179.2°
H2CATCASH1125.8°177.8°
H3CAUNAVH5143.0°54.2°
H4CAUNAVH523.9°65.8°
H5NAVCAWH736.9°54.1°
H5NAVCAWH883.4°65.8°
H7CAWCAXH9171.5°59.3°
H7CAWCAXH1068.1°60.7°
H8CAWCAXH968.2°179.2°
H8CAWCAXH1052.1°59.2°
H9CAXCASH11153.7°177.8°
H10CAXCASH1133.4°57.7°
H11CASNARH12103.5°145.2°
H19CBGCBFH201.6°0.0°
H20CBFCBEH212.3°0.0°
H22CBDH23H24120.0°119.9°

223166

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