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XA5

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C6C1doub1.36Å1.39ÅAromatic
C6C5sing1.41Å1.43ÅAromatic
C13C12doub1.36Å1.39ÅAromatic
C13C7sing1.41Å1.43ÅAromatic
N1C5doub1.33Å1.36ÅAromatic
N1C7sing1.33Å1.36ÅAromatic
C1C2sing1.39Å1.39ÅAromatic
C12C11sing1.40Å1.40ÅAromatic
C5C4sing1.42Å1.37ÅAromatic
C7C8doub1.42Å1.38ÅAromatic
C2C3doub1.36Å1.39ÅAromatic
C11C10doub1.36Å1.39ÅAromatic
C4C3sing1.41Å1.43ÅAromatic
C4C9doub1.41Å1.44ÅAromatic
C8C10sing1.41Å1.43ÅAromatic
C8C9sing1.41Å1.45ÅAromatic
C9N2sing1.38Å1.46Å
N2C14sing1.47Å1.45Å
C14CBDsing1.53Å1.49Å
CBDCBCsing1.53Å1.52Å
CBCCBBsing1.53Å1.53Å
CBBNABsing1.47Å1.44Å
NABCAQsing1.38Å1.45Å
CAQCALdoub1.41Å1.44ÅAromatic
CAQCAPsing1.41Å1.43ÅAromatic
CAKCALsing1.40Å1.42ÅAromatic
CAKCAJdoub1.36Å1.39ÅAromatic
CARCAPdoub1.41Å1.42ÅAromatic
CARCASsing1.36Å1.39ÅAromatic
CALCAMsing1.42Å1.37ÅAromatic
CAJCAIsing1.39Å1.39ÅAromatic
CAPCAOsing1.42Å1.37ÅAromatic
CASCAUdoub1.39Å1.40ÅAromatic
CAMNAAdoub1.33Å1.37ÅAromatic
CAMCANsing1.41Å1.43ÅAromatic
CAICANdoub1.36Å1.39ÅAromatic
CAONAAsing1.33Å1.36ÅAromatic
CAOCAVdoub1.41Å1.43ÅAromatic
CAUCAVsing1.36Å1.39ÅAromatic
C1H1sing1.08Å1.08Å
C2H2sing1.08Å1.08Å
C3H3sing1.08Å1.08Å
C11H4sing1.08Å1.08Å
CAIH5sing1.08Å1.08Å
CAJH6sing1.08Å1.08Å
CAKH7sing1.08Å1.08Å
CANH8sing1.08Å1.08Å
CARH9sing1.08Å1.08Å
CASH10sing1.08Å1.08Å
CAUH11sing1.08Å1.08Å
CAVH12sing1.08Å1.08Å
CBBH13sing1.09Å1.10Å
CBBH14sing1.09Å1.10Å
CBCH15sing1.09Å1.10Å
CBCH16sing1.09Å1.10Å
CBDH17sing1.09Å1.10Å
CBDH18sing1.09Å1.10Å
NABH19sing1.01Å1.00Å
C6H20sing1.08Å1.08Å
C10H21sing1.08Å1.08Å
C12H22sing1.08Å1.08Å
C13H23sing1.08Å1.08Å
C14H24sing1.09Å1.10Å
C14H25sing1.09Å1.10Å
N2H26sing1.01Å1.00Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C1C6C5119.7°119.8°
C6C1C2120.2°121.2°
C6C1H1119.9°119.4°
C1C6H20120.2°120.1°
C6C5N1118.8°120.4°
C6C5C4120.3°118.9°
C5C6H20120.2°120.1°
C12C13C7120.1°119.9°
C13C12C11119.8°121.1°
C13C12H22120.1°119.4°
C12C13H23119.9°120.1°
C13C7N1118.2°120.4°
C13C7C8120.7°118.8°
C7C13H23119.9°120.0°
C5N1C7121.5°121.9°
N1C5C4120.9°120.7°
N1C7C8121.1°120.8°
C1C2C3119.8°120.8°
C2C1H1119.9°119.4°
C1C2H2120.1°119.6°
C12C11C10119.9°120.9°
C12C11H4120.1°119.5°
C11C12H22120.1°119.5°
C5C4C3119.5°119.6°
C5C4C9120.0°119.5°
C7C8C10118.4°119.7°
C7C8C9119.1°119.4°
C2C3C4120.5°119.7°
C3C2H2120.1°119.6°
C2C3H3119.7°120.1°
C11C10C8121.1°119.7°
C10C11H4120.1°119.5°
C11C10H21119.4°120.2°
C3C4C9120.5°120.9°
C4C3H3119.8°120.2°
C4C9C8117.3°117.7°
C4C9N2117.8°121.2°
C10C8C9122.5°120.9°
C8C10H21119.4°120.1°
C8C9N2125.0°121.1°
C9N2C14125.9°111.0°
C9N2H26105.2°111.1°
N2C14CBD95.3°109.5°
N2C14H24112.9°109.5°
N2C14H25112.9°109.5°
C14N2H26105.3°111.0°
C14CBDCBC101.0°109.5°
C14CBDH17111.5°109.4°
C14CBDH18111.5°109.5°
CBDC14H24112.9°109.5°
CBDC14H25112.9°109.5°
CBDCBCCBB113.9°109.5°
CBDCBCH15108.4°109.5°
CBDCBCH16108.3°109.5°
CBCCBDH17111.5°109.5°
CBCCBDH18111.5°109.5°
CBCCBBNAB107.7°109.5°
CBCCBBH13109.9°109.4°
CBCCBBH14109.9°109.5°
CBBCBCH15108.4°109.5°
CBBCBCH16108.4°109.4°
CBBNABCAQ127.5°111.0°
NABCBBH13109.9°109.5°
NABCBBH14109.9°109.5°
CBBNABH19104.8°111.0°
NABCAQCAL124.3°121.1°
NABCAQCAP118.2°121.2°
CAQNABH19104.8°111.1°
CALCAQCAP117.5°117.7°
CAQCALCAK121.8°120.9°
CAQCALCAM118.9°119.4°
CAQCAPCAR119.7°120.9°
CAQCAPCAO120.3°119.5°
CALCAKCAJ120.5°119.7°
CAKCALCAM119.3°119.7°
CALCAKH7119.8°120.2°
CAKCAJCAI120.2°120.9°
CAKCAJH6119.9°119.6°
CAJCAKH7119.8°120.1°
CAPCARCAS119.7°119.7°
CARCAPCAO120.0°119.6°
CAPCARH9120.2°120.2°
CARCASCAU120.3°120.9°
CASCARH9120.1°120.2°
CARCASH10119.9°119.6°
CALCAMNAA121.4°120.8°
CALCAMCAN120.4°118.8°
CAJCAICAN119.9°121.1°
CAJCAIH5120.1°119.5°
CAICAJH6119.9°119.5°
CAPCAONAA120.4°120.7°
CAPCAOCAV120.2°118.8°
CASCAUCAV120.2°121.1°
CAUCASH10119.8°119.6°
CASCAUH11119.9°119.5°
NAACAMCAN118.3°120.4°
CAMNAACAO121.5°121.9°
CAMCANCAI119.8°119.9°
CAMCANH8120.1°120.1°
CANCAIH5120.1°119.4°
CAICANH8120.1°120.1°
NAACAOCAV119.4°120.4°
CAOCAVCAU119.6°119.9°
CAOCAVH12120.2°120.1°
CAVCAUH11119.9°119.4°
CAUCAVH12120.2°120.0°
H13CBBH14109.5°109.5°
H15CBCH16109.5°109.5°
H17CBDH18109.5°109.5°
H24C14H25109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C1C6C5H20180.0°179.5°
C1C6C5N1179.9°179.7°
C6C1C2H1180.0°179.7°
C1C6C5C40.0°0.4°
C6C1C2C30.2°0.3°
C6C1C2H2179.8°179.7°
C6C5N1C4179.9°179.9°
C6C5N1C7179.9°179.8°
C5C6C1C20.1°0.5°
C6C5C4C30.1°0.2°
C6C5C4C9179.6°179.8°
C5C6C1H1179.9°179.8°
C12C13C7H23180.0°179.9°
C12C13C7N1179.7°180.0°
C13C12C11H22180.0°179.8°
C12C13C7C80.0°0.1°
C13C12C11C100.3°0.2°
C13C12C11H4179.7°180.0°
C13C7N1C5179.8°180.0°
C13C7N1C8179.8°180.0°
C7C13C12C110.4°0.1°
C13C7C8C100.5°0.1°
C13C7C8C9179.9°180.0°
C7C13C12H22179.5°180.0°
C5N1C7C80.4°0.0°
N1C5C4C3179.8°180.0°
N1C5C4C90.3°0.1°
N1C5C6H200.1°0.2°
C7N1C5C40.2°0.0°
N1C7C8C10179.7°180.0°
N1C7C8C90.2°0.1°
N1C7C13H230.3°0.1°
C1C2C3H2180.0°180.0°
C1C2C3C40.2°0.0°
C1C2C3H3179.8°179.9°
C2C1C6H20179.9°179.9°
C12C11C10H4180.0°179.8°
C12C11C10C80.2°0.1°
C12C11C10H21179.8°179.9°
C11C12C13H23179.5°180.0°
C5C4C3C20.0°0.0°
C5C4C3C9179.6°179.9°
C5C4C9C80.5°0.0°
C5C4C9N2179.1°180.0°
C5C4C3H3180.0°180.0°
C4C5C6H20180.0°180.0°
C7C8C10C110.7°0.1°
C7C8C9C40.3°0.0°
C7C8C10C9179.5°179.9°
C7C8C9N2178.8°179.9°
C7C8C10H21179.3°180.0°
C8C7C13H23180.0°180.0°
C2C3C4H3180.0°180.0°
C2C3C4C9179.5°180.0°
C3C2C1H1179.7°180.0°
C11C10C8H21180.0°179.9°
C11C10C8C9179.8°180.0°
C10C11C12H22179.7°180.0°
C3C4C9C8180.0°180.0°
C3C4C9N21.3°0.1°
C4C3C2H2179.8°180.0°
C4C9C8C10179.2°179.9°
C4C9C8N2178.5°180.0°
C4C9N2C14132.3°95.3°
C9C4C3H30.5°0.0°
C4C9N2H2610.1°140.7°
C10C8C9N20.7°0.0°
C8C10C11H4179.7°180.0°
C8C9N2C1449.2°84.7°
C9C8C10H210.2°0.1°
C8C9N2H26171.4°39.2°
C9N2C14H26122.2°124.0°
C9N2C14CBD177.7°174.8°
C9N2C14H2460.1°65.2°
C9N2C14H2564.8°54.8°
N2C14CBDH24117.6°120.0°
N2C14CBDH25117.6°120.0°
N2C14CBDCBC173.0°180.0°
N2C14CBDH1768.4°60.0°
N2C14CBDH1854.4°60.0°
N2C14H24H25126.7°120.0°
C14CBDCBCH17118.6°119.9°
C14CBDCBCH18118.6°120.0°
C14CBDCBCCBB163.5°180.0°
C14CBDCBCH1542.8°60.0°
C14CBDCBCH1675.9°60.0°
C14CBDH17H18123.9°120.0°
CBDC14H24H25126.7°120.0°
CBDC14N2H2660.1°61.2°
CBDCBCCBBH15120.7°120.1°
CBDCBCCBBH16120.6°120.0°
CBDCBCCBBNAB125.5°180.0°
CBDCBCCBBH135.8°60.0°
CBDCBCCBBH14114.8°59.9°
CBDCBCH15H16117.9°120.0°
CBCCBDH17H18123.9°120.0°
CBCCBDC14H2455.4°60.0°
CBCCBDC14H2569.5°60.0°
CBCCBBNABH13119.7°120.0°
CBCCBBNABH14119.7°120.0°
CBCCBBNABCAQ151.6°174.7°
CBCCBBH13H14120.8°120.0°
CBBCBCH15H16118.0°120.0°
CBBCBCCBDH1777.9°60.0°
CBBCBCCBDH1844.8°60.0°
CBCCBBNABH1929.2°61.3°
CBBNABCAQH19122.4°123.9°
CBBNABCAQCAL68.2°84.7°
CBBNABCAQCAP114.6°95.3°
NABCBBH13H14120.8°120.0°
NABCBBCBCH15113.8°60.0°
NABCBBCBCH164.9°60.0°
NABCAQCALCAP177.2°180.0°
NABCAQCALCAK2.5°0.0°
NABCAQCAPCAR1.9°0.0°
NABCAQCALCAM178.4°179.9°
NABCAQCAPCAO178.4°179.9°
CAQNABCBBH1388.7°54.8°
CAQNABCBBH1431.9°65.2°
CAQCALCAKCAM179.1°179.9°
CAQCALCAKCAJ179.4°180.0°
CALCAQCAPCAR179.3°179.9°
CALCAQCAPCAO1.1°0.0°
CAQCALCAMNAA0.7°0.1°
CAQCALCAMCAN179.3°180.0°
CAQCALCAKH70.6°0.1°
CALCAQNABH19169.4°39.2°
CAPCAQCALCAK179.7°179.9°
CAQCAPCARCAO179.6°179.9°
CAQCAPCARCAS179.8°179.9°
CAPCAQCALCAM1.2°0.0°
CAQCAPCAONAA0.4°0.1°
CAQCAPCAOCAV179.5°179.9°
CAQCAPCARH90.1°0.1°
CAPCAQNABH197.8°140.7°
CALCAKCAJH7180.0°179.9°
CALCAKCAJCAI0.3°0.1°
CAKCALCAMNAA179.8°180.0°
CAKCALCAMCAN0.2°0.1°
CALCAKCAJH6179.7°180.0°
CAJCAKCALCAM0.3°0.1°
CAKCAJCAIH6180.0°179.9°
CAKCAJCAICAN0.2°0.0°
CAKCAJCAIH5179.8°179.8°
CAPCARCASH9180.0°180.0°
CAPCARCASCAU0.6°0.0°
CARCAPCAONAA179.9°180.0°
CARCAPCAOCAV0.1°0.0°
CAPCARCASH10179.4°180.0°
CASCARCAPCAO0.2°0.0°
CARCASCAUH10180.0°180.0°
CARCASCAUCAV0.7°0.0°
CARCASCAUH11179.3°180.0°
CALCAMNAACAN180.0°179.9°
CALCAMCANCAI0.0°0.0°
CALCAMNAACAO0.0°0.1°
CAMCALCAKH7179.7°180.0°
CALCAMCANH8180.0°179.7°
CAJCAICANCAM0.0°0.0°
CAJCAICANH5180.0°179.7°
CAICAJCAKH7179.7°180.0°
CAJCAICANH8179.9°179.7°
CAPCAONAACAM0.2°0.1°
CAPCAONAACAV179.9°180.0°
CAPCAOCAVCAU0.0°0.0°
CAOCAPCARH9179.8°180.0°
CAPCAOCAVH12180.0°180.0°
CASCAUCAVCAO0.4°0.0°
CASCAUCAVH11180.0°180.0°
CAUCASCARH9179.4°180.0°
CASCAUCAVH12179.6°180.0°
NAACAMCANCAI180.0°180.0°
CAMNAACAOCAV179.9°179.9°
NAACAMCANH80.1°0.2°
CAMCANCAIH8180.0°179.8°
CANCAMNAACAO180.0°179.9°
CAMCANCAIH5180.0°179.7°
CANCAICAJH6179.8°179.9°
NAACAOCAVCAU180.0°180.0°
NAACAOCAVH120.0°0.0°
CAOCAVCAUH12180.0°180.0°
CAOCAVCAUH11179.6°180.0°
CAVCAUCASH10179.3°180.0°
H1C1C2H20.2°0.0°
H1C1C6H200.2°0.3°
H2C2C3H30.2°0.0°
H4C11C10H210.3°0.1°
H4C11C12H220.3°0.2°
H5CAICAJH60.1°0.3°
H5CAICANH80.0°0.0°
H6CAJCAKH70.3°0.1°
H9CARCASH100.6°0.1°
H10CASCAUH110.7°0.1°
H11CAUCAVH120.4°0.0°
H13CBBCBCH15126.5°60.0°
H13CBBCBCH16114.8°180.0°
H13CBBNABH19149.0°178.8°
H14CBBCBCH155.9°180.0°
H14CBBCBCH16124.6°60.0°
H14CBBNABH1990.5°58.8°
H15CBCCBDH17161.4°179.9°
H15CBCCBDH1875.8°60.0°
H16CBCCBDH1742.7°59.9°
H16CBCCBDH18165.5°180.0°
H17CBDC14H24174.0°179.9°
H17CBDC14H2549.2°60.0°
H18CBDC14H2463.2°60.0°
H18CBDC14H25171.9°180.0°
H22C12C13H230.5°0.1°
H24C14N2H26177.7°58.8°
H25C14N2H2657.4°178.8°

225946

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