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QS5

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CAYCAXsing1.51Å1.55Å
CAXOAZsing1.34Å1.31ÅAromatic
CAXCAWdoub1.35Å1.34ÅAromatic
OAZCAUsing1.35Å1.37ÅAromatic
CAWCAVsing1.40Å1.36ÅAromatic
CAVCAUdoub1.37Å1.33ÅAromatic
CAUCASsing1.47Å1.35Å
CASOATdoub1.22Å1.22Å
CASNARsing1.35Å1.35Å
NARCAQsing1.39Å1.34Å
CAQCBAsing1.39Å1.38ÅAromatic
CAQCAPdoub1.39Å1.39ÅAromatic
CBACBBdoub1.38Å1.39ÅAromatic
CBBCANsing1.40Å1.40ÅAromatic
CAPCAOsing1.38Å1.38ÅAromatic
CAOCANdoub1.40Å1.40ÅAromatic
CANCALsing1.48Å1.42Å
CALOAMdoub1.22Å1.23Å
CALNAKsing1.35Å1.32Å
NAKCAJsing1.47Å1.44Å
CAJCAIsing1.53Å1.54Å
CAICBCsing1.53Å1.53Å
CAICBGsing1.53Å1.58Å
CAICAFsing1.51Å1.47Å
CBCCBDsing1.53Å1.48Å
CBDOBEsing1.43Å1.45Å
OBECBFsing1.43Å1.42Å
CBFCBGsing1.53Å1.51Å
CAFCAEsing1.38Å1.41ÅAromatic
CAFCAGdoub1.38Å1.40ÅAromatic
CAECADdoub1.38Å1.39ÅAromatic
CADCACsing1.39Å1.39ÅAromatic
CACOABsing1.36Å1.38Å
CACCAHdoub1.39Å1.38ÅAromatic
OABCAAsing1.43Å1.43Å
CAHCAGsing1.38Å1.40ÅAromatic
CAYHAY1sing1.09Å1.10Å
CAYHAY2sing1.09Å1.10Å
CAYHAY3sing1.09Å1.10Å
CAWHAWsing1.08Å1.08Å
CAVHAVsing1.08Å1.08Å
NARHARsing0.97Å1.00Å
CBAHBAsing1.08Å1.08Å
CAPHAPsing1.08Å1.08Å
CBBHBBsing1.08Å1.08Å
CAOHAOsing1.08Å1.08Å
NAKHAKsing0.97Å1.00Å
CAJHAJ1sing1.09Å1.10Å
CAJHAJ2sing1.09Å1.10Å
CBCHBC1sing1.09Å1.10Å
CBCHBC2sing1.09Å1.10Å
CBGHBG1sing1.09Å1.10Å
CBGHBG2sing1.09Å1.10Å
CBDHBD1sing1.09Å1.10Å
CBDHBD2sing1.09Å1.10Å
CBFHBF1sing1.09Å1.10Å
CBFHBF2sing1.09Å1.10Å
CAEHAEsing1.08Å1.08Å
CAGHAGsing1.08Å1.08Å
CADHADsing1.08Å1.08Å
CAHHAHsing1.08Å1.08Å
CAAHAA1sing1.09Å1.10Å
CAAHAA2sing1.09Å1.10Å
CAAHAA3sing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CAYCAXOAZ122.2°125.6°
CAYCAXCAW128.1°125.6°
CAXCAYHAY1109.5°109.5°
CAXCAYHAY2109.5°109.5°
CAXCAYHAY3109.5°109.5°
OAZCAXCAW109.8°108.8°
CAXOAZCAU107.0°109.4°
CAXCAWCAV107.4°107.1°
CAXCAWHAW126.3°126.5°
OAZCAUCAV108.2°108.0°
OAZCAUCAS122.5°126.0°
CAWCAVCAU107.5°106.7°
CAVCAWHAW126.3°126.4°
CAWCAVHAV126.2°126.6°
CAVCAUCAS129.0°126.0°
CAUCAVHAV126.2°126.7°
CAUCASOAT120.6°120.0°
CAUCASNAR112.6°120.0°
OATCASNAR126.7°120.0°
CASNARCAQ126.0°120.0°
CASNARHAR117.0°120.0°
NARCAQCBA116.9°119.9°
NARCAQCAP125.5°119.9°
CAQNARHAR117.0°120.0°
CBACAQCAP117.5°120.2°
CAQCBACBB122.3°120.1°
CAQCBAHBA118.9°120.0°
CAQCAPCAO120.5°120.0°
CAQCAPHAP119.7°120.0°
CBACBBCAN120.6°119.9°
CBBCBAHBA118.8°120.0°
CBACBBHBB119.7°120.0°
CBBCANCAO116.5°119.9°
CBBCANCAL124.1°120.1°
CANCBBHBB119.7°120.1°
CAPCAOCAN122.5°119.9°
CAOCAPHAP119.7°120.0°
CAPCAOHAO118.7°120.0°
CAOCANCAL119.2°120.0°
CANCAOHAO118.7°120.1°
CANCALOAM121.1°120.0°
CANCALNAK118.2°120.0°
OAMCALNAK119.9°119.9°
CALNAKCAJ117.4°120.0°
CALNAKHAK121.3°120.0°
NAKCAJCAI111.8°109.4°
CAJNAKHAK121.3°120.0°
NAKCAJHAJ1108.9°109.4°
NAKCAJHAJ2108.9°109.4°
CAJCAICBC108.5°109.6°
CAJCAICBG107.7°109.5°
CAJCAICAF110.6°109.6°
CAICAJHAJ1108.9°109.5°
CAICAJHAJ2108.9°109.5°
CBCCAICBG113.0°109.0°
CBCCAICAF110.3°109.6°
CAICBCCBD109.3°109.2°
CAICBCHBC1109.5°109.5°
CAICBCHBC2109.5°109.6°
CBGCAICAF106.6°109.6°
CAICBGCBF119.5°109.2°
CAICBGHBG1106.9°109.5°
CAICBGHBG2106.9°109.5°
CAICAFCAE122.6°120.0°
CAICAFCAG122.6°119.9°
CBCCBDOBE108.3°109.4°
CBDCBCHBC1109.5°109.5°
CBDCBCHBC2109.5°109.5°
CBCCBDHBD1109.8°109.4°
CBCCBDHBD2109.8°109.5°
CBDOBECBF105.0°114.1°
OBECBDHBD1109.7°109.5°
OBECBDHBD2109.7°109.5°
OBECBFCBG110.2°109.4°
OBECBFHBF1109.3°109.5°
OBECBFHBF2109.3°109.5°
CBFCBGHBG1106.9°109.5°
CBFCBGHBG2106.9°109.5°
CBGCBFHBF1109.3°109.5°
CBGCBFHBF2109.3°109.5°
CAECAFCAG114.8°120.1°
CAFCAECAD122.2°120.1°
CAFCAEHAE118.9°119.9°
CAFCAGCAH123.3°120.1°
CAFCAGHAG118.3°120.0°
CAECADCAC121.3°120.0°
CADCAEHAE118.9°120.0°
CAECADHAD119.4°120.0°
CADCACOAB118.7°120.1°
CADCACCAH117.9°119.9°
CACCADHAD119.3°120.0°
OABCACCAH123.3°120.1°
CACOABCAA117.9°117.0°
CACCAHCAG120.3°120.0°
CACCAHHAH119.8°120.0°
OABCAAHAA1109.5°109.5°
OABCAAHAA2109.5°109.5°
OABCAAHAA3109.5°109.5°
CAHCAGHAG118.3°120.0°
CAGCAHHAH119.8°120.0°
HAY1CAYHAY2109.4°109.5°
HAY1CAYHAY3109.5°109.4°
HAY2CAYHAY3109.5°109.5°
HAJ1CAJHAJ2109.5°109.5°
HBC1CBCHBC2109.5°109.5°
HBG1CBGHBG2109.5°109.6°
HBD1CBDHBD2109.5°109.5°
HBF1CBFHBF2109.5°109.5°
HAA1CAAHAA2109.5°109.5°
HAA1CAAHAA3109.4°109.4°
HAA2CAAHAA3109.5°109.4°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CAYCAXOAZCAW179.8°179.7°
CAYCAXOAZCAU178.2°180.0°
CAYCAXCAWCAV179.6°180.0°
CAXCAYHAY1HAY2120.0°120.1°
CAXCAYHAY1HAY3120.0°119.9°
CAXCAYHAY2HAY3120.0°120.0°
CAYCAXCAWHAW0.4°0.0°
OAZCAXCAWCAV0.2°0.3°
CAXOAZCAUCAV2.3°0.1°
CAXOAZCAUCAS177.7°179.9°
OAZCAXCAYHAY10.0°0.0°
OAZCAXCAYHAY2120.0°120.0°
OAZCAXCAYHAY3120.0°119.9°
OAZCAXCAWHAW179.8°179.7°
CAWCAXOAZCAU1.5°0.3°
CAXCAWCAVHAW180.0°180.0°
CAXCAWCAVCAU1.3°0.2°
CAWCAXCAYHAY1179.7°179.7°
CAWCAXCAYHAY259.7°60.3°
CAWCAXCAYHAY360.3°59.7°
CAXCAWCAVHAV178.7°180.0°
OAZCAUCAVCAW2.2°0.1°
OAZCAUCAVCAS175.0°180.0°
OAZCAUCASOAT167.5°179.9°
OAZCAUCASNAR8.6°0.1°
OAZCAUCAVHAV177.7°179.8°
CAWCAVCAUHAV180.0°179.8°
CAWCAVCAUCAS177.2°179.9°
CAVCAUCASOAT6.8°0.1°
CAVCAUCASNAR177.1°179.9°
CAUCAVCAWHAW178.7°179.8°
CAUCASOATNAR175.5°180.0°
CAUCASNARCAQ171.7°174.9°
CASCAUCAVHAV2.8°0.1°
CAUCASNARHAR8.3°5.1°
OATCASNARCAQ4.1°5.1°
OATCASNARHAR175.9°174.9°
CASNARCAQHAR180.0°180.0°
CASNARCAQCBA174.9°146.8°
CASNARCAQCAP9.5°33.5°
NARCAQCBACAP176.0°179.7°
NARCAQCBACBB176.7°180.0°
NARCAQCAPCAO176.6°180.0°
NARCAQCBAHBA3.3°0.1°
NARCAQCAPHAP3.4°0.0°
CAQCBACBBHBA180.0°179.9°
CAQCBACBBCAN1.3°0.0°
CBACAQCAPCAO1.0°0.3°
CBACAQNARHAR5.1°33.2°
CBACAQCAPHAP179.1°179.7°
CAQCBACBBHBB178.7°180.0°
CAPCAQCBACBB0.8°0.3°
CAQCAPCAOHAP180.0°180.0°
CAQCAPCAOCAN0.9°0.0°
CAPCAQNARHAR170.5°146.5°
CAPCAQCBAHBA179.2°179.7°
CAQCAPCAOHAO179.1°180.0°
CBACBBCANHBB180.0°180.0°
CBACBBCANCAO3.0°0.3°
CBACBBCANCAL177.2°180.0°
CBBCANCAOCAP2.8°0.3°
CBBCANCAOCAL174.5°179.7°
CBBCANCALOAM163.2°0.0°
CBBCANCALNAK6.3°180.0°
CANCBBCBAHBA178.7°180.0°
CBBCANCAOHAO177.2°179.7°
CAPCAOCANHAO180.0°180.0°
CAPCAOCANCAL177.3°180.0°
CAOCANCALOAM10.9°179.7°
CAOCANCALNAK179.6°0.3°
CANCAOCAPHAP179.1°180.0°
CAOCANCBBHBB177.0°179.7°
CANCALOAMNAK169.3°180.0°
CANCALNAKCAJ173.5°180.0°
CALCANCBBHBB2.8°0.0°
CALCANCAOHAO2.7°0.0°
CANCALNAKHAK6.6°0.0°
OAMCALNAKCAJ3.8°0.0°
OAMCALNAKHAK176.2°180.0°
CALNAKCAJHAK180.0°180.0°
CALNAKCAJCAI168.0°175.1°
CALNAKCAJHAJ147.6°55.1°
CALNAKCAJHAJ271.7°64.9°
NAKCAJCAIHAJ1120.4°120.0°
NAKCAJCAIHAJ2120.3°120.0°
NAKCAJCAICBC73.3°63.3°
NAKCAJCAICBG163.9°177.1°
NAKCAJCAICAF47.8°56.9°
NAKCAJHAJ1HAJ2118.9°120.0°
CAJCAICBCCBG119.4°119.8°
CAJCAICBCCAF121.3°120.2°
CAJCAICBGCAF118.7°120.2°
CAJCAICBCCBD90.8°62.8°
CAJCAICBGCBF106.0°62.9°
CAJCAICAFCAE78.7°64.9°
CAJCAICAFCAG103.1°115.4°
CAICAJNAKHAK12.0°4.9°
CAICAJHAJ1HAJ2118.9°120.1°
CAJCAICBCHBC129.1°57.0°
CAJCAICBCHBC2149.2°177.2°
CAJCAICBGHBG1132.6°177.3°
CAJCAICBGHBG215.5°57.0°
CBCCAICBGCAF121.4°119.9°
CAICBCCBDHBC1120.0°119.9°
CAICBCCBDHBC2120.0°120.0°
CAICBCCBDOBE63.6°57.6°
CBCCAICBGCBF13.9°57.0°
CBCCAICAFCAE161.3°174.9°
CBCCAICAFCAG16.9°4.8°
CBCCAICAJHAJ1166.3°176.7°
CBCCAICAJHAJ247.0°56.6°
CAICBCHBC1HBC2120.1°120.2°
CBCCAICBGHBG1107.5°62.9°
CBCCAICBGHBG2135.3°176.9°
CAICBCCBDHBD156.2°62.4°
CAICBCCBDHBD2176.6°177.6°
CBGCAICBCCBD28.6°57.0°
CAICBGCBFOBE30.7°57.6°
CAICBGCBFHBG1121.4°119.9°
CAICBGCBFHBG2121.4°119.9°
CBGCAICAFCAE38.2°55.3°
CBGCAICAFCAG140.0°124.4°
CBGCAICAJHAJ143.6°57.1°
CBGCAICAJHAJ275.7°62.9°
CBGCAICBCHBC1148.5°176.9°
CBGCAICBCHBC291.4°62.9°
CAICBGHBG1HBG2115.5°120.2°
CAICBGCBFHBF189.5°62.4°
CAICBGCBFHBF2150.7°177.6°
CAFCAICBCCBD147.9°176.9°
CAFCAICBGCBF135.3°176.9°
CAICAFCAECAG178.3°179.7°
CAICAFCAECAD179.0°179.9°
CAICAFCAGCAH179.8°179.7°
CAFCAICAJHAJ172.6°63.1°
CAFCAICAJHAJ2168.1°176.9°
CAFCAICBCHBC192.2°63.2°
CAFCAICBCHBC227.9°57.0°
CAFCAICBGHBG113.9°57.0°
CAFCAICBGHBG2103.3°63.2°
CAICAFCAEHAE1.0°0.1°
CAICAFCAGHAG0.2°0.0°
CBCCBDOBEHBD1119.8°119.9°
CBCCBDOBEHBD2119.8°120.0°
CBCCBDOBECBF83.3°61.2°
CBDCBCHBC1HBC2120.1°120.1°
CBCCBDHBD1HBD2120.5°120.0°
CBDOBECBFCBG62.1°61.2°
OBECBDCBCHBC1176.4°177.6°
OBECBDCBCHBC256.3°62.3°
OBECBDHBD1HBD2120.5°120.0°
CBDOBECBFHBF158.0°58.8°
CBDOBECBFHBF2177.8°178.8°
OBECBFCBGHBF1120.1°119.9°
OBECBFCBGHBF2120.1°120.0°
OBECBFCBGHBG190.7°62.3°
OBECBFCBGHBG2152.1°177.5°
CBFOBECBDHBD136.5°58.8°
CBFOBECBDHBD2156.9°178.8°
OBECBFHBF1HBF2119.7°120.0°
CBFCBGHBG1HBG2115.5°120.1°
CBGCBFHBF1HBF2119.7°120.1°
CAFCAECADHAE180.0°179.9°
CAFCAECADCAC0.8°0.1°
CAECAFCAGCAH1.5°0.6°
CAECAFCAGHAG178.5°179.7°
CAFCAECADHAD179.2°180.0°
CAGCAFCAECAD0.6°0.4°
CAFCAGCAHCAC2.4°0.5°
CAFCAGCAHHAG180.0°179.7°
CAGCAFCAEHAE179.4°179.8°
CAFCAGCAHHAH177.6°179.7°
CAECADCACHAD180.0°179.9°
CAECADCACOAB178.7°179.9°
CAECADCACCAH1.6°0.0°
CADCACOABCAH179.7°180.0°
CADCACOABCAA176.2°180.0°
CADCACCAHCAG2.4°0.3°
CACCADCAEHAE179.3°180.0°
CADCACCAHHAH177.6°180.0°
OABCACCAHCAG177.9°179.7°
OABCACCADHAD1.3°0.0°
OABCACCAHHAH2.1°0.1°
CACOABCAAHAA1180.0°60.0°
CACOABCAAHAA260.0°60.0°
CACOABCAAHAA360.0°180.0°
CAHCACOABCAA4.1°0.0°
CACCAHCAGHAH180.0°179.8°
CACCAHCAGHAG177.6°179.8°
CAHCACCADHAD178.4°180.0°
OABCAAHAA1HAA2120.0°120.1°
OABCAAHAA1HAA3120.0°120.0°
OABCAAHAA2HAA3120.0°120.0°
HAY1CAYHAY2HAY3120.0°120.0°
HAWCAWCAVHAV1.3°0.0°
HBACBACBBHBB1.3°0.0°
HAPCAPCAOHAO0.9°0.0°
HAKNAKCAJHAJ1132.4°124.9°
HAKNAKCAJHAJ2108.3°115.1°
HBC1CBCCBDHBD163.8°57.6°
HBC1CBCCBDHBD256.6°62.5°
HBC2CBCCBDHBD1176.2°177.7°
HBC2CBCCBDHBD263.5°57.6°
HBG1CBGCBFHBF1149.2°177.7°
HBG1CBGCBFHBF229.4°57.7°
HBG2CBGCBFHBF132.0°57.6°
HBG2CBGCBFHBF287.8°62.5°
HAECAECADHAD0.7°0.1°
HAGCAGCAHHAH2.4°0.0°
HAA1CAAHAA2HAA3120.0°119.9°

238895

PDB entries from 2025-07-16

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