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QS7

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CAWOATsing1.43Å1.42Å
OATCALsing1.36Å1.40Å
CALCAPdoub1.39Å1.40ÅAromatic
CALCAMsing1.39Å1.37ÅAromatic
CAPCAOsing1.39Å1.38ÅAromatic
CAVOAUsing1.43Å1.48Å
CLARCAMsing1.74Å1.65Å
CAMCAKdoub1.39Å1.43ÅAromatic
CAOOAUsing1.36Å1.40Å
CAOCANdoub1.39Å1.37ÅAromatic
CAKCANsing1.40Å1.36ÅAromatic
CAKCAIsing1.48Å1.40Å
CANCLASsing1.74Å1.72Å
OAQCAHdoub1.22Å1.23Å
CAICAHsing1.46Å1.39Å
CAICAJdoub1.37Å1.38Å
CAHNAGsing1.35Å1.34Å
CAJC5sing1.41Å1.38Å
NAGCBIsing1.47Å1.54Å
NAGC4sing1.37Å1.35Å
C5C4sing1.41Å1.39ÅAromatic
C5C6doub1.40Å1.38ÅAromatic
C4N3doub1.33Å1.30ÅAromatic
C6N1sing1.32Å1.37ÅAromatic
N3C2sing1.32Å1.34ÅAromatic
N1C2doub1.33Å1.37ÅAromatic
C2NAXsing1.38Å1.33Å
CAZOBAsing1.44Å1.44Å
CAZCAYsing1.54Å1.52Å
NAXCAYsing1.47Å1.45Å
OBACBBsing1.44Å1.49Å
CAYCBCsing1.55Å1.54Å
CBBCBCsing1.55Å1.49Å
CBCNBDsing1.46Å1.48Å
NBDCBEsing1.35Å1.35Å
CBEOBHdoub1.22Å1.24Å
CBECBFsing1.47Å1.55Å
CBGCBFdoub1.33Å1.53Å
C6H1sing1.08Å1.08Å
CAVH2sing1.09Å1.10Å
CAVH3sing1.09Å1.10Å
CAVH4sing1.09Å1.10Å
CAPH5sing1.08Å1.08Å
CAWH6sing1.09Å1.10Å
CAWH7sing1.09Å1.10Å
CAWH8sing1.09Å1.10Å
CAJH9sing1.08Å1.08Å
CBIH10sing1.09Å1.10Å
CBIH11sing1.09Å1.10Å
CBIH12sing1.09Å1.10Å
NAXH13sing0.97Å1.00Å
CAYH14sing1.09Å1.10Å
CAZH15sing1.09Å1.10Å
CAZH16sing1.09Å1.10Å
CBBH17sing1.09Å1.10Å
CBBH18sing1.09Å1.10Å
CBCH19sing1.09Å1.10Å
NBDH20sing0.97Å1.00Å
CBFH21sing1.08Å1.08Å
CBGH23sing1.08Å1.08Å
CBGH24sing1.08Å1.08Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CAWOATCAL117.5°117.0°
OATCAWH6109.5°109.5°
OATCAWH7109.5°109.5°
OATCAWH8109.5°109.4°
OATCALCAP127.6°120.0°
OATCALCAM113.3°119.9°
CAPCALCAM119.0°120.1°
CALCAPCAO118.4°120.2°
CALCAPH5120.8°119.9°
CALCAMCLAR113.4°120.0°
CALCAMCAK122.3°119.9°
CAPCAOOAU125.2°119.9°
CAPCAOCAN121.9°120.1°
CAOCAPH5120.8°119.9°
CAVOAUCAO109.2°117.0°
OAUCAVH2109.5°109.4°
OAUCAVH3109.5°109.5°
OAUCAVH4109.5°109.5°
CLARCAMCAK124.3°120.1°
CAMCAKCAN116.7°119.9°
CAMCAKCAI119.4°120.1°
OAUCAOCAN112.8°120.0°
CAOCANCAK121.3°119.9°
CAOCANCLAS118.1°120.1°
CANCAKCAI123.9°120.0°
CAKCANCLAS120.2°120.1°
CAKCAICAH126.3°120.3°
CAKCAICAJ114.9°120.3°
OAQCAHCAI119.1°119.9°
OAQCAHNAG118.7°119.8°
CAHCAICAJ118.7°119.4°
CAICAHNAG122.1°120.3°
CAICAJC5119.6°119.0°
CAICAJH9120.2°120.5°
CAHNAGCBI122.7°119.6°
CAHNAGC4119.0°120.7°
CAJC5C4118.2°120.2°
CAJC5C6121.6°121.2°
C5CAJH9120.2°120.5°
CBINAGC4118.2°119.7°
NAGCBIH10109.5°109.5°
NAGCBIH11109.5°109.4°
NAGCBIH12109.5°109.5°
NAGC4C5122.0°120.4°
NAGC4N3117.0°120.9°
C4C5C6119.9°118.6°
C5C4N3121.0°118.7°
C5C6N1118.1°118.7°
C5C6H1121.0°120.7°
C4N3C2119.6°120.5°
C6N1C2118.8°121.1°
N1C6H1120.9°120.7°
N3C2N1122.6°122.4°
N3C2NAX118.0°118.8°
N1C2NAX119.4°118.8°
C2NAXCAY124.9°120.0°
C2NAXH13105.5°120.0°
OBACAZCAY99.3°104.8°
CAZOBACBB108.0°105.3°
OBACAZH15112.0°110.4°
OBACAZH16111.9°110.4°
CAZCAYNAX112.7°110.5°
CAZCAYCBC102.5°104.1°
CAZCAYH14110.3°110.7°
CAYCAZH15112.0°110.4°
CAYCAZH16112.0°110.3°
NAXCAYCBC109.7°110.5°
CAYNAXH13105.5°120.0°
NAXCAYH14111.3°110.4°
OBACBBCBC106.3°104.8°
OBACBBH17110.3°110.4°
OBACBBH18110.3°110.4°
CAYCBCCBB102.6°104.1°
CAYCBCNBD111.4°110.5°
CBCCAYH14110.0°110.5°
CAYCBCH19109.3°110.5°
CBBCBCNBD113.1°110.5°
CBCCBBH17110.3°110.4°
CBCCBBH18110.3°110.4°
CBBCBCH19110.0°110.5°
CBCNBDCBE120.9°120.0°
NBDCBCH19110.2°110.6°
CBCNBDH20119.5°120.0°
NBDCBEOBH121.7°120.0°
NBDCBECBF118.2°120.0°
CBENBDH20119.6°120.0°
OBHCBECBF119.8°120.0°
CBECBFCBG121.4°120.0°
CBECBFH21119.3°120.0°
CBGCBFH21119.3°120.0°
CBFCBGH23120.0°120.1°
CBFCBGH24120.0°120.0°
H2CAVH3109.5°109.5°
H2CAVH4109.4°109.5°
H3CAVH4109.5°109.5°
H6CAWH7109.5°109.5°
H6CAWH8109.5°109.5°
H7CAWH8109.4°109.4°
H10CBIH11109.5°109.4°
H10CBIH12109.4°109.5°
H11CBIH12109.5°109.5°
H15CAZH16109.5°110.4°
H17CBBH18109.5°110.4°
H23CBGH24120.0°120.0°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CAWOATCALCAP0.5°0.0°
CAWOATCALCAM177.9°180.0°
OATCAWH6H7120.0°120.1°
OATCAWH6H8120.0°120.0°
OATCAWH7H8120.0°120.0°
OATCALCAPCAM178.3°179.9°
OATCALCAPCAO173.7°179.9°
OATCALCAMCLAR4.6°0.1°
OATCALCAMCAK175.9°179.7°
OATCALCAPH56.3°0.0°
CALOATCAWH6180.0°60.1°
CALOATCAWH760.0°60.0°
CALOATCAWH860.0°179.9°
CALCAPCAOH5180.0°180.0°
CAPCALCAMCLAR176.9°180.0°
CAPCALCAMCAK2.7°0.2°
CALCAPCAOOAU177.6°180.0°
CALCAPCAOCAN6.9°0.2°
CAMCALCAPCAO4.7°0.0°
CALCAMCLARCAK179.6°179.8°
CALCAMCAKCAN2.7°0.2°
CALCAMCAKCAI176.5°180.0°
CAMCALCAPH5175.3°180.0°
CAPCAOOAUCAV10.3°0.2°
CAPCAOOAUCAN175.9°179.8°
CAPCAOCANCAK7.1°0.3°
CAPCAOCANCLAS179.2°179.7°
CAVOAUCAOCAN173.8°180.0°
OAUCAVH2H3120.0°120.0°
OAUCAVH2H4120.0°120.0°
OAUCAVH3H4120.0°120.0°
CLARCAMCAKCAN176.8°180.0°
CLARCAMCAKCAI4.0°0.2°
CAMCAKCANCAO4.7°0.1°
CAMCAKCANCAI179.1°179.8°
CAMCAKCANCLAS176.6°179.9°
CAMCAKCAICAH105.8°90.0°
CAMCAKCAICAJ71.0°89.9°
OAUCAOCANCAK176.8°179.9°
OAUCAOCANCLAS4.8°0.1°
CAOOAUCAVH2180.0°60.0°
CAOOAUCAVH360.0°60.0°
CAOOAUCAVH460.0°179.9°
OAUCAOCAPH52.4°0.0°
CAOCANCAKCLAS171.9°180.0°
CAOCANCAKCAI174.4°179.7°
CANCAOCAPH5173.1°179.8°
CANCAKCAICAH75.1°90.2°
CANCAKCAICAJ108.0°89.9°
CAICAKCANCLAS2.5°0.3°
CAKCAICAHOAQ6.0°0.0°
CAKCAICAHCAJ176.7°179.8°
CAKCAICAHNAG178.2°180.0°
CAKCAICAJC5174.2°180.0°
CAKCAICAJH95.8°0.0°
OAQCAHCAINAG175.8°180.0°
OAQCAHCAICAJ177.2°179.8°
OAQCAHNAGCBI1.5°0.0°
OAQCAHNAGC4177.7°179.9°
CAHCAICAJC52.9°0.2°
CAICAHNAGCBI177.3°180.0°
CAICAHNAGC41.9°0.1°
CAHCAICAJH9177.1°179.8°
CAJCAICAHNAG1.4°0.1°
CAICAJC5H9180.0°180.0°
CAICAJC5C46.5°0.0°
CAICAJC5C6179.1°179.9°
CAHNAGCBIC4179.2°179.9°
CAHNAGC4C52.0°0.3°
CAHNAGC4N3179.7°180.0°
CAHNAGCBIH10180.0°0.1°
CAHNAGCBIH1160.0°120.0°
CAHNAGCBIH1260.0°120.0°
CAJC5C4NAG6.2°0.3°
CAJC5C4C6174.5°180.0°
CAJC5C4N3176.2°179.9°
CAJC5C6N1176.3°180.0°
CAJC5C6H13.7°0.1°
CBINAGC4C5178.8°179.8°
CBINAGC4N31.1°0.1°
NAGCBIH10H11120.0°119.9°
NAGCBIH10H12120.0°120.1°
NAGCBIH11H12120.0°120.0°
NAGC4C5N3177.6°179.7°
NAGC4C5C6179.3°179.7°
NAGC4N3C2177.6°179.7°
C4NAGCBIH100.8°180.0°
C4NAGCBIH11120.8°60.1°
C4NAGCBIH12119.2°59.9°
C4C5C6N12.0°0.0°
C5C4N3C20.1°0.1°
C4C5C6H1178.0°180.0°
C4C5CAJH9173.5°180.0°
C6C5C4N31.7°0.0°
C5C6N1H1180.0°180.0°
C5C6N1C20.6°0.0°
C6C5CAJH90.9°0.0°
C4N3C2N11.6°0.1°
C4N3C2NAX177.7°180.0°
C6N1C2N31.3°0.1°
C6N1C2NAX178.0°180.0°
N3C2N1NAX179.3°179.9°
N3C2NAXCAY17.8°179.9°
N3C2NAXH13139.9°0.1°
N1C2NAXCAY162.9°0.0°
C2N1C6H1179.4°179.9°
N1C2NAXH1340.8°179.9°
C2NAXCAYCAZ96.4°158.0°
C2NAXCAYH13122.1°180.0°
C2NAXCAYCBC150.1°87.3°
C2NAXCAYH1428.1°35.2°
OBACAZCAYH15118.3°118.9°
OBACAZCAYH16118.3°118.8°
OBACAZCAYNAX72.1°142.6°
OBACAZCAYCBC45.7°24.0°
CAZOBACBBCBC18.1°40.5°
OBACAZCAYH14162.8°94.7°
OBACAZH15H16124.7°122.3°
CAZOBACBBH17137.6°78.3°
CAZOBACBBH18101.4°159.3°
CAZCAYNAXCBC113.5°114.6°
CAZCAYNAXH14124.5°122.8°
CAYCAZOBACBB39.5°40.5°
CAZCAYCBCH14117.3°118.9°
CAZCAYCBCCBB35.3°0.0°
CAZCAYCBCNBD156.6°118.6°
CAZCAYNAXH13141.5°21.9°
CAYCAZH15H16124.8°122.3°
CAZCAYCBCH1981.4°118.7°
NAXCAYCBCH14122.8°122.5°
NAXCAYCBCCBB84.6°118.7°
NAXCAYCBCNBD36.7°0.0°
NAXCAYCAZH15169.5°23.7°
NAXCAYCAZH1646.2°98.6°
NAXCAYCBCH19158.7°122.7°
OBACBBCBCCAY11.6°23.9°
OBACBBCBCH17119.5°118.8°
OBACBBCBCH18119.5°118.9°
OBACBBCBCNBD131.6°142.6°
CBBOBACAZH1578.9°78.4°
CBBOBACAZH16157.8°159.3°
OBACBBH17H18121.5°122.4°
OBACBBCBCH19104.7°94.7°
CAYCBCCBBNBD120.1°118.6°
CAYCBCCBBH19116.3°118.6°
CAYCBCNBDH19121.5°122.7°
CAYCBCNBDCBE121.7°152.7°
CBCCAYNAXH1328.0°92.7°
CBCCAYCAZH1572.6°94.9°
CBCCAYCAZH16164.0°142.8°
CAYCBCCBBH17107.9°94.8°
CAYCBCCBBH18131.1°142.8°
CAYCBCNBDH2058.3°27.3°
CBBCBCNBDH19123.6°122.7°
CBBCBCNBDCBE123.4°92.7°
CBBCBCCAYH14152.6°118.8°
CBCCBBH17H18121.5°122.3°
CBBCBCNBDH2056.6°87.3°
CBCNBDCBEH20180.0°180.0°
CBCNBDCBEOBH1.8°0.1°
CBCNBDCBECBF176.0°180.0°
NBDCBCCAYH1486.2°122.5°
NBDCBCCBBH1712.2°23.8°
NBDCBCCBBH18108.9°98.6°
NBDCBEOBHCBF174.1°179.9°
NBDCBECBFCBG16.8°180.0°
CBENBDCBCH190.2°30.0°
NBDCBECBFH21163.2°0.1°
OBHCBECBFCBG168.9°0.1°
OBHCBENBDH20178.2°179.9°
OBHCBECBFH2111.1°180.0°
CBECBFCBGH21180.0°179.9°
CBFCBENBDH204.0°0.0°
CBECBFCBGH23180.0°179.9°
CBECBFCBGH240.0°0.0°
CBFCBGH23H24180.0°179.9°
H2CAVH3H4120.0°120.0°
H6CAWH7H8120.0°120.0°
H10CBIH11H12119.9°120.0°
H13NAXCAYH1494.0°144.8°
H14CAYCAZH1544.5°146.4°
H14CAYCAZH1678.9°24.1°
H14CAYCBCH1935.8°0.2°
H17CBBCBCH19135.8°146.5°
H18CBBCBCH1914.8°24.2°
H19CBCNBDH20179.8°150.0°
H21CBFCBGH230.0°0.0°
H21CBFCBGH24180.0°179.9°

222624

PDB entries from 2024-07-17

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