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1E8

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C2N1doub1.32Å1.41ÅAromatic
N1C6sing1.33Å1.34ÅAromatic
N3C2sing1.31Å1.40ÅAromatic
C2H2sing1.08Å1.08Å
N3C4doub1.33Å1.35ÅAromatic
NBFC4sing1.36Å1.33ÅAromatic
C4C5sing1.41Å1.35ÅAromatic
C5C6doub1.40Å1.35ÅAromatic
C5CBBsing1.46Å1.35ÅAromatic
C6NABsing1.38Å1.33Å
CAACADdoub1.33Å1.53Å
CAAHAAsing1.08Å1.08Å
CAAHAAAsing1.08Å1.08Å
NABHNABsing0.97Å1.00Å
NABHNAAsing0.97Å1.00Å
OACCAWdoub1.22Å1.23Å
CADCAWsing1.47Å1.54Å
CADHADsing1.08Å1.08Å
CAFCAEdoub1.38Å1.40ÅAromatic
CAECAGsing1.38Å1.40ÅAromatic
CAEHAEsing1.08Å1.08Å
CAFCAIsing1.38Å1.39ÅAromatic
CAFHAFsing1.08Å1.08Å
CAGCAJdoub1.38Å1.40ÅAromatic
CAGHAGsing1.08Å1.08Å
CAICAYdoub1.39Å1.40ÅAromatic
CAIHAIsing1.08Å1.08Å
CAYCAJsing1.39Å1.40ÅAromatic
CAJHAJsing1.08Å1.08Å
CAMCAKdoub1.38Å1.41ÅAromatic
CAKCAZsing1.39Å1.39ÅAromatic
CAKHAKsing1.08Å1.08Å
CAZCALdoub1.39Å1.39ÅAromatic
CANCALsing1.38Å1.40ÅAromatic
CALHALsing1.08Å1.08Å
CAMCBAsing1.40Å1.40ÅAromatic
CAMHAMsing1.08Å1.08Å
CBACANdoub1.39Å1.39ÅAromatic
CANHANsing1.08Å1.08Å
CAQCAOsing1.53Å1.53Å
CAOCAPsing1.53Å1.56Å
CAOHAOsing1.09Å1.10Å
CAOHAOAsing1.09Å1.10Å
CBECAPsing1.53Å1.56Å
CAPHAPsing1.09Å1.10Å
CAPHAPAsing1.09Å1.10Å
NBGCAQsing1.47Å1.48Å
CAQHAQsing1.09Å1.10Å
CAQHAQAsing1.09Å1.10Å
NBGCARsing1.47Å1.48Å
CARCBEsing1.53Å1.53Å
CARHARsing1.09Å1.10Å
CARHARAsing1.09Å1.10Å
NBFNAUsing1.40Å1.23ÅAromatic
NAUCBBdoub1.31Å1.33ÅAromatic
CAZOAVsing1.36Å1.37Å
CAYOAVsing1.36Å1.36Å
CAWNBGsing1.35Å1.35Å
CBBCBAsing1.48Å1.35Å
CBENBFsing1.47Å1.50Å
CBEHBEsing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C2N1C6120.2°121.1°
N1C2N3117.7°122.7°
N1C2H2121.1°118.6°
N1C6C5121.6°118.4°
N1C6NAB119.0°120.8°
N3C2H2121.1°118.7°
C2N3C4118.9°120.7°
N3C4NBF129.2°134.5°
N3C4C5122.6°118.6°
NBFC4C5108.2°106.9°
C4NBFNAU109.5°109.5°
C4NBFCBE121.7°125.3°
C4C5C6119.0°118.6°
C4C5CBB104.2°106.4°
C6C5CBB136.8°135.0°
C5C6NAB119.3°120.8°
C5CBBNAU108.1°107.3°
C5CBBCBA132.5°126.3°
C6NABHNAB109.5°120.0°
C6NABHNAA109.4°120.0°
CADCAAHAA120.0°120.0°
CADCAAHAAA120.0°120.0°
CAACADCAW115.6°120.0°
CAACADHAD122.2°120.0°
HAACAAHAAA120.0°120.0°
HNABNABHNAA109.5°120.0°
OACCAWCAD120.6°120.0°
OACCAWNBG123.5°119.9°
CAWCADHAD122.2°120.0°
CADCAWNBG115.9°120.0°
CAFCAECAG120.0°120.1°
CAFCAEHAE120.0°120.0°
CAECAFCAI119.9°120.1°
CAECAFHAF120.0°119.9°
CAGCAEHAE120.0°119.9°
CAECAGCAJ120.1°120.0°
CAECAGHAG120.0°120.0°
CAICAFHAF120.1°120.0°
CAFCAICAY120.2°120.0°
CAFCAIHAI119.9°120.0°
CAJCAGHAG119.9°120.0°
CAGCAJCAY119.6°119.9°
CAGCAJHAJ120.2°120.0°
CAYCAIHAI119.9°120.0°
CAICAYCAJ120.2°119.9°
CAICAYOAV119.7°120.1°
CAYCAJHAJ120.2°120.1°
CAJCAYOAV120.1°120.0°
CAMCAKCAZ120.5°120.1°
CAMCAKHAK119.7°119.9°
CAKCAMCBA120.7°119.9°
CAKCAMHAM119.7°120.1°
CAZCAKHAK119.7°120.0°
CAKCAZCAL118.7°120.1°
CAKCAZOAV123.6°119.9°
CAZCALCAN120.6°120.1°
CAZCALHAL119.7°120.0°
CALCAZOAV117.5°119.9°
CANCALHAL119.7°119.9°
CALCANCBA121.4°119.9°
CALCANHAN119.3°120.1°
CBACAMHAM119.6°120.0°
CAMCBACAN117.9°119.8°
CAMCBACBB123.9°120.1°
CBACANHAN119.3°120.0°
CANCBACBB117.9°120.1°
CAQCAOCAP110.4°109.3°
CAQCAOHAO109.2°109.5°
CAQCAOHAOA109.2°109.6°
CAOCAQNBG108.5°108.8°
CAOCAQHAQ109.7°109.6°
CAOCAQHAQA109.7°109.6°
CAPCAOHAO109.3°109.5°
CAPCAOHAOA109.3°109.5°
CAOCAPCBE112.4°109.5°
CAOCAPHAP108.7°109.5°
CAOCAPHAPA108.7°109.5°
HAOCAOHAOA109.5°109.5°
CBECAPHAP108.7°109.4°
CBECAPHAPA108.7°109.5°
CAPCBECAR110.8°109.3°
CAPCBENBF112.7°109.5°
CAPCBEHBE106.7°109.5°
HAPCAPHAPA109.5°109.4°
NBGCAQHAQ109.7°109.6°
NBGCAQHAQA109.7°109.7°
CAQNBGCAR117.5°118.7°
CAQNBGCAW121.8°120.6°
HAQCAQHAQA109.5°109.6°
NBGCARCBE109.5°108.8°
NBGCARHAR109.5°109.6°
NBGCARHARA109.5°109.7°
CARNBGCAW120.5°120.7°
CBECARHAR109.5°109.6°
CBECARHARA109.5°109.6°
CARCBENBF112.0°109.5°
CARCBEHBE107.0°109.5°
HARCARHARA109.4°109.6°
NBFNAUCBB110.0°109.9°
NAUNBFCBE128.8°125.3°
NAUCBBCBA119.2°126.3°
CAZOAVCAY125.6°118.0°
NBFCBEHBE107.3°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
N1C2N3H2180.0°180.0°
N1C2N3C40.4°0.1°
C2N1C6C50.9°0.0°
C2N1C6NAB179.6°180.0°
C6N1C2N30.7°0.0°
C6N1C2H2179.3°180.0°
N1C6C5C40.8°0.0°
N1C6C5NAB179.4°180.0°
N1C6C5CBB179.0°179.9°
N1C6NABHNAB0.0°1.6°
N1C6NABHNAA120.0°178.4°
C2N3C4NBF179.8°180.0°
C2N3C4C50.2°0.0°
H2C2N3C4179.6°179.9°
N3C4NBFC5179.9°179.9°
N3C4C5C60.4°0.0°
N3C4C5CBB179.2°180.0°
N3C4NBFNAU180.0°180.0°
N3C4NBFCBE0.1°0.1°
NBFC4C5C6179.6°179.9°
NBFC4C5CBB0.9°0.0°
C4NBFCBECAP149.2°120.2°
C4NBFCBECAR85.1°120.0°
C4NBFNAUCBE179.8°180.0°
C4NBFNAUCBB0.9°0.0°
C4NBFCBEHBE32.1°0.1°
C4C5C6CBB178.3°179.9°
C4C5C6NAB179.8°180.0°
C5C4NBFNAU0.0°0.0°
C4C5CBBNAU1.3°0.0°
C4C5CBBCBA176.1°179.9°
C5C4NBFCBE179.8°180.0°
C5C6NABHNAB179.4°178.3°
C5C6NABHNAA59.4°1.6°
C6C5CBBNAU179.8°180.0°
C6C5CBBCBA5.4°0.1°
CBBC5C6NAB1.5°0.1°
C5CBBCBACAM128.2°47.9°
C5CBBCBACAN58.1°132.2°
C5CBBNAUNBF1.4°0.0°
C5CBBNAUCBA175.6°179.9°
C6NABHNABHNAA120.0°180.0°
CADCAAHAAHAAA180.0°179.9°
CAACADCAWOAC0.2°5.7°
CAACADCAWHAD180.0°180.0°
CAACADCAWNBG178.4°174.2°
HAACAACADCAW0.0°0.0°
HAACAACADHAD180.0°179.9°
HAAACAACADCAW180.0°180.0°
HAAACAACADHAD0.0°0.0°
OACCAWCADNBG178.3°179.9°
OACCAWCADHAD179.8°174.3°
OACCAWNBGCAQ178.4°175.9°
OACCAWNBGCAR3.2°4.1°
CADCAWNBGCAQ3.4°4.1°
CADCAWNBGCAR178.6°176.0°
HADCADCAWNBG1.5°5.8°
CAFCAECAGHAE180.0°179.8°
CAECAFCAIHAF180.0°179.9°
CAFCAECAGCAJ0.2°0.2°
CAFCAECAGHAG179.8°179.8°
CAECAFCAICAY1.3°0.1°
CAECAFCAIHAI178.7°180.0°
CAGCAECAFCAI0.1°0.1°
CAGCAECAFHAF179.9°180.0°
CAECAGCAJHAG180.0°180.0°
CAECAGCAJCAY0.7°0.5°
CAECAGCAJHAJ179.2°180.0°
HAECAECAFCAI179.9°179.7°
HAECAECAFHAF0.1°0.2°
HAECAECAGCAJ179.8°180.0°
HAECAECAGHAG0.2°0.0°
CAFCAICAYHAI180.0°179.9°
CAFCAICAYCAJ2.3°0.2°
CAFCAICAYOAV179.2°180.0°
HAFCAFCAICAY178.7°180.0°
HAFCAFCAIHAI1.3°0.1°
CAGCAJCAYCAI2.0°0.5°
CAGCAJCAYHAJ180.0°179.5°
CAGCAJCAYOAV178.9°179.7°
HAGCAGCAJCAY179.3°179.5°
HAGCAGCAJHAJ0.7°0.0°
CAICAYCAJOAV176.9°179.8°
CAICAYCAJHAJ178.0°180.0°
CAICAYOAVCAZ101.0°174.7°
HAICAICAYCAJ177.7°179.7°
HAICAICAYOAV0.8°0.1°
CAJCAYOAVCAZ82.0°5.1°
HAJCAJCAYOAV1.1°0.2°
CAMCAKCAZHAK180.0°179.6°
CAMCAKCAZCAL1.4°0.3°
CAKCAMCBAHAM180.0°179.9°
CAKCAMCBACAN3.3°0.0°
CAMCAKCAZOAV177.6°179.7°
CAKCAMCBACBB177.0°179.9°
CAKCAZCALOAV176.4°180.0°
CAKCAZCALCAN1.3°0.6°
CAKCAZCALHAL178.7°180.0°
CAZCAKCAMCBA0.9°0.1°
CAZCAKCAMHAM179.1°180.0°
CAKCAZOAVCAY55.3°69.1°
HAKCAKCAZCAL178.5°179.9°
HAKCAKCAMCBA179.1°179.7°
HAKCAKCAMHAM0.9°0.4°
HAKCAKCAZOAV2.4°0.1°
CAZCALCANHAL180.0°179.4°
CAZCALCANCBA1.1°0.5°
CAZCALCANHAN178.8°179.4°
CALCAZOAVCAY128.6°110.9°
CALCANCBACAM3.4°0.2°
CALCANCBAHAN180.0°179.9°
CANCALCAZOAV177.7°179.5°
CALCANCBACBB177.5°179.7°
HALCALCANCBA178.8°180.0°
HALCALCANHAN1.2°0.0°
HALCALCAZOAV2.3°0.0°
CAMCBACANCBB174.1°180.0°
CAMCBACANHAN176.6°179.7°
CAMCBACBBNAU57.5°132.2°
HAMCAMCBACAN176.7°180.0°
HAMCAMCBACBB3.0°0.0°
CANCBACBBNAU116.2°47.7°
HANCANCBACBB2.5°0.3°
CAQCAOCAPHAO120.1°120.0°
CAQCAOCAPHAOA120.1°120.0°
CAQCAOHAOHAOA119.6°120.2°
CAQCAOCAPCBE54.1°61.4°
CAQCAOCAPHAP174.5°178.6°
CAQCAOCAPHAPA66.3°58.7°
CAOCAQNBGHAQ119.9°119.8°
CAOCAQNBGHAQA119.8°119.8°
CAOCAQHAQHAQA120.5°120.3°
CAOCAQNBGCAR58.7°53.6°
CAOCAQNBGCAW116.6°126.4°
CAPCAOHAOHAOA119.6°120.0°
CAOCAPCBEHAP120.4°120.0°
CAOCAPCBEHAPA120.4°120.1°
CAOCAPHAPHAPA118.6°120.0°
CAPCAOCAQNBG54.1°54.7°
CAPCAOCAQHAQ65.8°65.1°
CAPCAOCAQHAQA173.9°174.5°
CAOCAPCBECAR52.5°61.4°
CAOCAPCBENBF178.9°178.7°
CAOCAPCBEHBE63.6°58.6°
HAOCAOCAPCBE66.0°178.6°
HAOCAOCAPHAP54.4°58.7°
HAOCAOCAPHAPA173.6°61.3°
HAOCAOCAQNBG66.1°174.6°
HAOCAOCAQHAQ174.1°54.8°
HAOCAOCAQHAQA53.7°65.5°
HAOACAOCAPCBE174.2°58.6°
HAOACAOCAPHAP65.3°61.4°
HAOACAOCAPHAPA53.8°178.7°
HAOACAOCAQNBG174.2°65.3°
HAOACAOCAQHAQ54.4°174.9°
HAOACAOCAQHAQA66.0°54.6°
CBECAPHAPHAPA118.7°120.0°
CAPCBECARNBG51.1°54.6°
CAPCBECARNBF126.8°119.9°
CAPCBECARHBE115.9°120.0°
CAPCBECARHAR69.0°174.4°
CAPCBECARHARA171.1°65.2°
CAPCBENBFNAU30.6°59.8°
CAPCBENBFHBE117.1°120.1°
HAPCAPCBECAR172.9°178.6°
HAPCAPCBENBF60.7°58.7°
HAPCAPCBEHBE56.8°61.4°
HAPACAPCBECAR67.9°58.7°
HAPACAPCBENBF58.4°61.3°
HAPACAPCBEHBE176.0°178.6°
NBGCAQHAQHAQA120.4°120.4°
CAQNBGCARCAW175.3°180.0°
CAQNBGCARCBE57.3°53.6°
CAQNBGCARHAR62.7°173.4°
CAQNBGCARHARA177.3°66.2°
HAQCAQNBGCAR61.2°66.2°
HAQCAQNBGCAW123.5°113.8°
HAQACAQNBGCAR178.5°173.4°
HAQACAQNBGCAW3.2°6.6°
NBGCARCBEHAR120.0°119.8°
NBGCARCBEHARA120.0°119.9°
NBGCARHARHARA120.0°120.4°
NBGCARCBENBF177.8°174.6°
NBGCARCBEHBE64.8°65.3°
CBECARHARHARA120.0°120.3°
CARCBENBFNAU95.1°60.0°
CBECARNBGCAW118.0°126.4°
CARCBENBFHBE117.1°120.1°
HARCARNBGCAW122.0°6.6°
HARCARCBENBF57.8°65.6°
HARCARCBEHBE175.1°54.4°
HARACARNBGCAW2.0°113.8°
HARACARCBENBF62.2°54.7°
HARACARCBEHBE55.2°174.8°
NBFNAUCBBCBA177.0°179.9°
NAUNBFCBEHBE147.8°179.9°
CBBNAUNBFCBE179.3°180.0°

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