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816

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CLACBFsing1.74Å1.59Å
NABC6sing1.38Å1.32Å
N1C6doub1.33Å1.33ÅAromatic
N1C2sing1.32Å1.38ÅAromatic
CAACBDsing1.51Å1.38Å
C6C5sing1.40Å1.32ÅAromatic
C2N3doub1.32Å1.38ÅAromatic
CBFCANdoub1.38Å1.38ÅAromatic
CBFCBIsing1.39Å1.37ÅAromatic
CANCBHsing1.39Å1.39ÅAromatic
CBDNAYdoub1.32Å1.34ÅAromatic
CBDCAJsing1.38Å1.38ÅAromatic
NAYCBGsing1.32Å1.33ÅAromatic
OBACBIsing1.36Å1.35Å
OBACATsing1.43Å1.42Å
C5C4doub1.41Å1.31ÅAromatic
C5CBJsing1.46Å1.32ÅAromatic
N3C4sing1.33Å1.33ÅAromatic
CBICAMdoub1.39Å1.38ÅAromatic
CBHCBJsing1.48Å1.33Å
CBHCALdoub1.39Å1.39ÅAromatic
C4NBPsing1.36Å1.33ÅAromatic
CAJCAHdoub1.39Å1.38ÅAromatic
CBJNAZdoub1.31Å1.32ÅAromatic
CBGCATsing1.51Å1.38Å
CBGCAKdoub1.38Å1.38ÅAromatic
CAMCALsing1.38Å1.39ÅAromatic
NBPNAZsing1.40Å1.13ÅAromatic
NBPCBNsing1.46Å1.45Å
CAHCAKsing1.39Å1.39ÅAromatic
CAOCARsing1.53Å1.52Å
CAOCASsing1.53Å1.50Å
CARCBNsing1.53Å1.51Å
CBNCAVsing1.53Å1.50Å
CASNBOsing1.47Å1.46Å
CAVNBOsing1.47Å1.46Å
NBOCBCsing1.35Å1.33Å
CAPCAQdoub1.33Å1.52Å
CBCOAEdoub1.22Å1.23Å
CBCCAQsing1.47Å1.51Å
C2H1sing1.08Å1.08Å
CAAH2sing1.09Å1.10Å
CAAH3sing1.09Å1.10Å
CAAH4sing1.09Å1.10Å
CAHH5sing1.08Å1.08Å
CAJH6sing1.08Å1.08Å
CAKH7sing1.08Å1.08Å
CALH8sing1.08Å1.08Å
CAMH9sing1.08Å1.08Å
CANH10sing1.08Å1.08Å
CAOH11sing1.09Å1.10Å
CAOH12sing1.09Å1.10Å
CAPH13sing1.08Å1.08Å
CAPH14sing1.08Å1.08Å
CAQH16sing1.08Å1.08Å
CARH18sing1.09Å1.10Å
CARH19sing1.09Å1.10Å
CASH20sing1.09Å1.10Å
CASH21sing1.09Å1.10Å
CATH22sing1.09Å1.10Å
CATH23sing1.09Å1.10Å
CAVH24sing1.09Å1.10Å
CAVH25sing1.09Å1.10Å
CBNH26sing1.09Å1.10Å
NABH27sing0.97Å1.00Å
NABH28sing0.97Å1.00Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CLACBFCAN120.7°120.0°
CLACBFCBI118.6°119.9°
NABC6N1121.4°120.8°
NABC6C5116.8°120.8°
C6NABH27109.5°120.0°
C6NABH28109.5°120.0°
C6N1C2119.2°121.1°
N1C6C5121.8°118.3°
N1C2N3117.4°122.7°
N1C2H1121.3°118.7°
CAACBDNAY119.5°119.7°
CAACBDCAJ119.9°119.6°
CBDCAAH2109.5°109.5°
CBDCAAH3109.4°109.5°
CBDCAAH4109.5°109.5°
C6C5C4120.5°118.6°
C6C5CBJ136.3°135.0°
C2N3C4120.5°120.6°
N3C2H1121.3°118.6°
CANCBFCBI120.7°120.1°
CBFCANCBH119.7°119.9°
CBFCANH10120.1°120.1°
CBFCBIOBA116.0°119.9°
CBFCBICAM120.5°120.1°
CANCBHCBJ120.5°120.1°
CANCBHCAL119.4°119.9°
CBHCANH10120.2°120.0°
NAYCBDCAJ120.5°120.8°
CBDNAYCBG121.8°121.8°
CBDCAJCAH118.8°119.2°
CBDCAJH6120.6°120.5°
NAYCBGCAT119.3°119.6°
NAYCBGCAK120.0°120.7°
CBIOBACAT110.5°117.0°
OBACBICAM123.5°120.0°
OBACATCBG107.7°109.5°
OBACATH22109.9°109.5°
OBACATH23109.9°109.5°
C4C5CBJ103.2°106.4°
C5C4N3120.6°118.7°
C5C4NBP107.2°106.9°
C5CBJCBH128.6°126.3°
C5CBJNAZ108.1°107.4°
N3C4NBP132.2°134.4°
CBICAMCAL118.9°120.1°
CBICAMH9120.6°119.9°
CBJCBHCAL120.0°120.1°
CBHCBJNAZ123.3°126.3°
CBHCALCAM120.8°120.0°
CBHCALH8119.6°120.0°
C4NBPNAZ111.7°109.4°
C4NBPCBN122.9°125.3°
CAJCAHCAK119.3°118.4°
CAJCAHH5120.4°120.8°
CAHCAJH6120.6°120.4°
CBJNAZNBP109.8°109.9°
CATCBGCAK120.7°119.6°
CBGCATH22109.9°109.5°
CBGCATH23109.9°109.4°
CBGCAKCAH119.4°119.2°
CBGCAKH7120.3°120.4°
CAMCALH8119.6°120.1°
CALCAMH9120.6°120.0°
NAZNBPCBN125.4°125.3°
NBPCBNCAR110.4°109.5°
NBPCBNCAV110.8°109.5°
NBPCBNH26109.5°109.6°
CAKCAHH5120.3°120.8°
CAHCAKH7120.3°120.4°
CARCAOCAS108.2°109.3°
CAOCARCBN110.1°109.5°
CARCAOH11109.8°109.5°
CARCAOH12109.8°109.5°
CAOCARH18109.3°109.5°
CAOCARH19109.3°109.5°
CAOCASNBO107.6°108.8°
CASCAOH11109.8°109.5°
CASCAOH12109.8°109.6°
CAOCASH20109.9°109.7°
CAOCASH21110.0°109.6°
CARCBNCAV108.7°109.3°
CBNCARH18109.3°109.4°
CBNCARH19109.3°109.4°
CARCBNH26108.6°109.4°
CBNCAVNBO108.8°108.8°
CBNCAVH24109.6°109.5°
CBNCAVH25109.6°109.6°
CAVCBNH26108.8°109.5°
CASNBOCAV118.6°118.8°
CASNBOCBC120.9°120.6°
NBOCASH20110.0°109.5°
NBOCASH21109.9°109.6°
CAVNBOCBC120.4°120.6°
NBOCAVH24109.7°109.6°
NBOCAVH25109.7°109.6°
NBOCBCOAE124.6°120.0°
NBOCBCCAQ114.2°120.0°
CAPCAQCBC108.2°120.0°
CAQCAPH13120.0°120.0°
CAQCAPH14120.0°120.0°
CAPCAQH16125.9°120.0°
OAECBCCAQ121.2°120.0°
CBCCAQH16125.9°120.0°
H2CAAH3109.5°109.4°
H2CAAH4109.5°109.5°
H3CAAH4109.5°109.4°
H11CAOH12109.5°109.5°
H13CAPH14120.0°120.0°
H18CARH19109.5°109.5°
H20CASH21109.5°109.7°
H22CATH23109.5°109.5°
H24CAVH25109.5°109.6°
H27NABH28109.4°120.0°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CLACBFCANCBI179.5°179.8°
CLACBFCANCBH179.6°180.0°
CLACBFCBIOBA0.3°0.2°
CLACBFCBICAM179.9°180.0°
CLACBFCANH100.4°0.0°
NABC6N1C5179.8°180.0°
NABC6N1C2179.8°180.0°
NABC6C5C4179.6°180.0°
NABC6C5CBJ0.4°0.0°
C6NABH27H28120.0°180.0°
C6N1C2N30.1°0.3°
N1C6C5C40.6°0.0°
N1C6C5CBJ179.4°180.0°
C6N1C2H1179.9°180.0°
N1C6NABH270.0°169.1°
N1C6NABH28120.0°10.9°
C2N1C6C50.4°0.0°
N1C2N3H1180.0°179.7°
N1C2N3C40.3°0.5°
CAACBDNAYCAJ180.0°179.9°
CAACBDNAYCBG179.8°179.7°
CAACBDCAJCAH179.9°179.9°
CBDCAAH2H3120.0°120.1°
CBDCAAH2H4120.0°120.0°
CBDCAAH3H4120.0°120.0°
CAACBDCAJH60.1°0.0°
C6C5C4CBJ180.0°180.0°
C6C5C4N30.3°0.2°
C6C5CBJCBH1.4°0.0°
C6C5C4NBP179.8°180.0°
C6C5CBJNAZ179.7°180.0°
C5C6NABH27179.8°11.0°
C5C6NABH2860.2°169.1°
C2N3C4C50.1°0.4°
C2N3C4NBP179.7°179.9°
CBFCANCBHH10180.0°179.9°
CANCBFCBIOBA179.9°180.0°
CANCBFCBICAM0.3°0.2°
CBFCANCBHCBJ179.0°180.0°
CBFCANCBHCAL1.3°0.0°
CBICBFCANCBH0.9°0.2°
CBFCBIOBACAM179.8°179.8°
CBFCBIOBACAT165.8°179.9°
CBFCBICAMCAL0.2°0.1°
CBFCBICAMH9179.8°180.0°
CBICBFCANH10179.1°179.8°
CANCBHCBJC545.4°136.2°
CANCBHCBJCAL177.7°179.9°
CANCBHCBJNAZ132.7°43.9°
CANCBHCALCAM1.2°0.2°
CANCBHCALH8178.8°180.0°
NAYCBDCAJCAH0.0°0.0°
CBDNAYCBGCAT179.7°180.0°
CBDNAYCBGCAK0.3°0.5°
NAYCBDCAAH20.0°89.9°
NAYCBDCAAH3120.0°150.1°
NAYCBDCAAH4120.0°30.1°
NAYCBDCAJH6180.0°179.9°
CAJCBDNAYCBG0.2°0.2°
CBDCAJCAHH6180.0°179.9°
CBDCAJCAHCAK0.1°0.0°
CAJCBDCAAH2180.0°90.0°
CAJCBDCAAH360.0°30.0°
CAJCBDCAAH460.0°150.0°
CBDCAJCAHH5179.9°179.8°
NAYCBGCATOBA6.9°179.5°
NAYCBGCATCAK180.0°179.5°
NAYCBGCAKCAH0.2°0.5°
NAYCBGCAKH7179.9°179.5°
NAYCBGCATH22112.8°60.5°
NAYCBGCATH23126.7°59.5°
CBIOBACATCBG97.2°180.0°
OBACBICAMCAL180.0°179.7°
OBACBICAMH90.0°0.2°
CBIOBACATH22143.1°60.0°
CBIOBACATH2322.6°60.0°
CATOBACBICAM14.4°0.3°
OBACATCBGH22119.7°120.1°
OBACATCBGH23119.7°120.0°
OBACATCBGCAK173.0°0.0°
OBACATH22H23120.8°120.0°
C5C4N3NBP179.8°179.7°
C4C5CBJCBH178.6°179.9°
C4C5CBJNAZ0.3°0.0°
C5C4NBPNAZ0.1°0.0°
C5C4NBPCBN179.6°180.0°
CBJC5C4N3179.7°179.8°
C5CBJCBHNAZ178.1°180.0°
C5CBJCBHCAL136.9°43.9°
CBJC5C4NBP0.2°0.0°
C5CBJNAZNBP0.4°0.0°
N3C4NBPNAZ179.9°179.7°
N3C4NBPCBN0.3°0.3°
C4N3C2H1179.7°179.8°
CBICAMCALCBH0.6°0.3°
CBICAMCALH9180.0°180.0°
CBICAMCALH8179.4°180.0°
CBJCBHCALCAM178.9°179.7°
CBHCBJNAZNBP178.8°179.9°
CBJCBHCALH81.1°0.0°
CBJCBHCANH101.0°0.1°
CALCBHCBJNAZ45.0°136.1°
CBHCALCAMH8180.0°179.7°
CBHCALCAMH9179.4°179.8°
CALCBHCANH10178.7°180.0°
C4NBPNAZCBJ0.3°0.0°
C4NBPNAZCBN179.7°180.0°
C4NBPCBNCAR64.1°120.0°
C4NBPCBNCAV175.4°120.2°
C4NBPCBNH2655.4°0.1°
CAJCAHCAKCBG0.1°0.3°
CAJCAHCAKH5180.0°179.8°
CAJCAHCAKH7179.9°179.8°
CBJNAZNBPCBN179.4°180.0°
CATCBGCAKCAH179.8°180.0°
CATCBGCAKH70.2°0.0°
CBGCATH22H23120.8°120.0°
CBGCAKCAHH7180.0°180.0°
CBGCAKCAHH5180.0°180.0°
CAKCBGCATH2267.2°120.0°
CAKCBGCATH2353.3°120.0°
NAZNBPCBNCAR116.2°60.1°
NAZNBPCBNCAV4.2°59.8°
NAZNBPCBNH26124.3°179.9°
NBPCBNCARCAO67.9°178.7°
NBPCBNCARCAV121.8°120.0°
NBPCBNCARH26120.0°120.1°
NBPCBNCAVH26120.4°120.2°
NBPCBNCAVNBO128.1°174.6°
NBPCBNCARH18172.0°58.7°
NBPCBNCARH1952.2°61.3°
NBPCBNCAVH24112.0°65.6°
NBPCBNCAVH258.2°54.7°
CAKCAHCAJH6179.8°179.9°
CARCAOCASH11119.8°119.9°
CARCAOCASH12119.8°120.0°
CAOCARCBNH18120.1°120.0°
CAOCARCBNH19120.1°120.0°
CAOCARCBNCAV53.9°61.3°
CARCAOCASNBO18.4°54.7°
CARCAOH11H12120.6°120.1°
CAOCARH18H19119.7°120.0°
CARCAOCASH20138.2°65.1°
CARCAOCASH21101.3°174.4°
CAOCARCBNH26172.1°58.6°
CASCAOCARCBN69.2°61.4°
CAOCASNBOH20119.7°119.8°
CAOCASNBOH21119.7°119.7°
CAOCASNBOCAV46.0°53.6°
CAOCASNBOCBC131.4°126.4°
CASCAOH11H12120.6°120.1°
CASCAOCARH1850.9°178.6°
CASCAOCARH19170.7°58.6°
CAOCASH20H21120.9°120.4°
CARCBNCAVH26118.1°119.9°
CARCBNCAVNBO6.5°54.6°
CBNCARCAOH1150.6°178.7°
CBNCARCAOH12171.0°58.6°
CBNCARH18H19119.7°120.0°
CARCBNCAVH24126.5°174.4°
CARCBNCAVH25113.4°65.2°
CBNCAVNBOCAS61.1°53.6°
CBNCAVNBOH24119.9°119.8°
CBNCAVNBOH25119.9°119.9°
CBNCAVNBOCBC116.3°126.4°
CAVCBNCARH1866.2°178.7°
CAVCBNCARH19174.0°58.7°
CBNCAVH24H25120.3°120.3°
CASNBOCAVCBC177.4°180.0°
CASNBOCBCOAE1.6°5.5°
CASNBOCBCCAQ178.6°174.5°
NBOCASCAOH11101.4°174.6°
NBOCASCAOH12138.3°65.3°
NBOCASH20H21120.8°120.3°
CASNBOCAVH24179.0°173.4°
CASNBOCAVH2558.8°66.3°
CAVNBOCBCOAE178.9°174.5°
CAVNBOCBCCAQ1.2°5.5°
CAVNBOCASH2073.8°66.2°
CAVNBOCASH21165.7°173.4°
NBOCAVH24H25120.4°120.3°
NBOCAVCBNH26111.5°65.3°
NBOCBCCAQCAP61.5°173.3°
NBOCBCOAECAQ179.8°180.0°
NBOCBCCAQH16118.5°6.6°
CBCNBOCASH20108.9°113.8°
CBCNBOCASH2111.7°6.6°
CBCNBOCAVH243.6°6.6°
CBCNBOCAVH25123.9°113.7°
CAPCAQCBCOAE118.6°6.7°
CAPCAQCBCH16180.0°179.9°
CAQCAPH13H14180.0°180.0°
OAECBCCAQH1661.3°173.3°
CBCCAQCAPH130.0°0.0°
CBCCAQCAPH14180.0°180.0°
H2CAAH3H4120.0°119.9°
H5CAHCAJH60.1°0.3°
H5CAHCAKH70.1°0.0°
H8CALCAMH90.6°0.0°
H11CAOCARH18170.7°58.7°
H11CAOCARH1969.5°61.3°
H11CAOCASH2018.4°54.8°
H11CAOCASH21139.0°65.7°
H12CAOCARH1869.0°61.4°
H12CAOCARH1950.8°178.6°
H12CAOCASH20102.0°174.9°
H12CAOCASH2118.6°54.4°
H13CAPCAQH16180.0°179.9°
H14CAPCAQH160.0°0.1°
H18CARCBNH2652.0°61.4°
H19CARCBNH2667.8°178.6°
H24CAVCBNH268.4°54.6°
H25CAVCBNH26128.6°174.9°

219869

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