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1BU

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CAPC4doub1.40Å1.36ÅAromatic
C4C5sing1.42Å1.37ÅAromatic
C4N3sing1.34Å1.30ÅAromatic
CASC5doub1.40Å1.36ÅAromatic
C5C6sing1.42Å1.36ÅAromatic
C6NAYsing1.38Å1.31Å
C6N1doub1.33Å1.31ÅAromatic
C2N1sing1.32Å1.29ÅAromatic
N3C2doub1.31Å1.27ÅAromatic
CAACBAsing1.51Å1.50Å
CAAHAAsing1.09Å1.10Å
CAAHAAAsing1.09Å1.10Å
CAAHAABsing1.09Å1.10Å
CAQCBAdoub1.38Å1.36ÅAromatic
CBACAIsing1.38Å1.37ÅAromatic
CAQCBEsing1.39Å1.35ÅAromatic
CAQHAQsing1.08Å1.08Å
CAICAGdoub1.38Å1.36ÅAromatic
CAIHAIsing1.08Å1.08Å
CAJCAGsing1.38Å1.38ÅAromatic
CAGHAGsing1.08Å1.08Å
CBECAJdoub1.39Å1.36ÅAromatic
CAJHAJsing1.08Å1.08Å
NBKCBEsing1.40Å1.29ÅAromatic
NAVNBKsing1.40Å1.19ÅAromatic
CBGNBKsing1.36Å1.30ÅAromatic
CBFNAVdoub1.31Å1.29ÅAromatic
CBLCBFsing1.51Å1.52Å
CBFCARsing1.40Å1.30ÅAromatic
CADCBLsing1.53Å1.50Å
CACCBLsing1.53Å1.51Å
CBLCABsing1.53Å1.51Å
CACHACsing1.09Å1.10Å
CACHACAsing1.09Å1.10Å
CACHACBsing1.09Å1.10Å
CADHADsing1.09Å1.10Å
CADHADAsing1.09Å1.10Å
CADHADBsing1.09Å1.10Å
CABHABsing1.09Å1.10Å
CABHABAsing1.09Å1.10Å
CABHABBsing1.09Å1.10Å
CARCBGdoub1.36Å1.30ÅAromatic
CARHARsing1.08Å1.08Å
CBGNAXsing1.39Å1.30Å
CAZNAXsing1.35Å1.29Å
NAXHNAXsing0.97Å1.00Å
OAFCAZdoub1.22Å1.18Å
CAZNAWsing1.35Å1.31Å
CBCNAWsing1.40Å1.36Å
NAWHNAWsing0.97Å1.00Å
CAKCBCdoub1.39Å1.39ÅAromatic
CBCCALsing1.39Å1.38ÅAromatic
CANCALdoub1.38Å1.38ÅAromatic
CALHALsing1.08Å1.08Å
CBDCANsing1.39Å1.37ÅAromatic
CANHANsing1.08Å1.08Å
CAMCAKsing1.38Å1.39ÅAromatic
CAKHAKsing1.08Å1.08Å
CAMCBDdoub1.39Å1.38ÅAromatic
CAMHAMsing1.08Å1.08Å
NAYCBDsing1.40Å1.32Å
NAYHNAYsing0.97Å1.00Å
CBBCASsing1.38Å1.37ÅAromatic
CASHASsing1.08Å1.08Å
NAECBBsing1.40Å1.31Å
CBBCAOdoub1.40Å1.37ÅAromatic
NAEHNAEsing0.97Å1.00Å
NAEHNAAsing0.97Å1.00Å
CAOCAPsing1.36Å1.36ÅAromatic
CAOHAOsing1.08Å1.08Å
CAPHAPsing1.08Å1.08Å
C2H2sing1.08Å1.08Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CAPC4C5122.1°119.5°
CAPC4N3117.5°121.8°
C4CAPCAO117.8°119.8°
C4CAPHAP121.1°120.1°
C5C4N3120.5°118.7°
C4C5CAS120.3°119.8°
C4C5C6118.5°118.2°
C4N3C2119.9°120.5°
CASC5C6121.2°122.0°
C5CASCBB117.6°119.3°
C5CASHAS121.2°120.3°
C5C6NAY123.3°120.9°
C5C6N1116.1°118.2°
NAYC6N1120.6°120.9°
C6NAYCBD123.9°120.0°
C6NAYHNAY118.0°120.0°
C6N1C2123.9°121.5°
N1C2N3121.2°123.0°
N1C2H2119.4°118.5°
N3C2H2119.4°118.5°
CBACAAHAA109.5°109.5°
CBACAAHAAA109.4°109.4°
CBACAAHAAB109.4°109.5°
CAACBACAQ118.0°120.0°
CAACBACAI121.1°119.9°
HAACAAHAAA109.5°109.5°
HAACAAHAAB109.5°109.4°
HAAACAAHAAB109.5°109.5°
CAQCBACAI120.9°120.0°
CBACAQCBE119.9°120.0°
CBACAQHAQ120.0°120.0°
CBACAICAG120.0°120.1°
CBACAIHAI120.0°119.9°
CBECAQHAQ120.1°120.0°
CAQCBECAJ119.5°119.8°
CAQCBENBK122.2°120.1°
CAGCAIHAI120.0°120.0°
CAICAGCAJ118.7°120.1°
CAICAGHAG120.6°120.0°
CAJCAGHAG120.7°119.9°
CAGCAJCBE121.0°120.0°
CAGCAJHAJ119.5°120.0°
CBECAJHAJ119.5°120.0°
CAJCBENBK118.2°120.1°
CBENBKNAV116.8°126.1°
CBENBKCBG131.4°126.1°
NAVNBKCBG111.7°107.8°
NBKNAVCBF107.6°108.4°
NBKCBGCAR106.4°107.5°
NBKCBGNAX127.9°126.3°
NAVCBFCBL120.9°125.8°
NAVCBFCAR109.3°108.4°
CBLCBFCAR129.8°125.7°
CBFCBLCAD116.1°109.5°
CBFCBLCAC103.4°109.4°
CBFCBLCAB110.6°109.5°
CBFCARCBG104.9°107.9°
CBFCARHAR127.5°126.1°
CADCBLCAC108.9°109.5°
CADCBLCAB106.4°109.5°
CBLCADHAD109.5°109.4°
CBLCADHADA109.5°109.4°
CBLCADHADB109.4°109.4°
CACCBLCAB111.4°109.4°
CBLCACHAC109.5°109.5°
CBLCACHACA109.5°109.5°
CBLCACHACB109.5°109.5°
CBLCABHAB109.5°109.5°
CBLCABHABA109.5°109.5°
CBLCABHABB109.4°109.4°
HACCACHACA109.5°109.5°
HACCACHACB109.4°109.4°
HACACACHACB109.5°109.5°
HADCADHADA109.4°109.6°
HADCADHADB109.5°109.5°
HADACADHADB109.5°109.5°
HABCABHABA109.5°109.5°
HABCABHABB109.5°109.5°
HABACABHABB109.5°109.5°
CBGCARHAR127.6°126.1°
CARCBGNAX125.8°126.3°
CBGNAXCAZ124.3°120.0°
CBGNAXHNAX117.9°120.0°
CAZNAXHNAX117.8°120.0°
NAXCAZOAF118.7°120.0°
NAXCAZNAW119.5°120.0°
OAFCAZNAW121.8°120.0°
CAZNAWCBC130.1°120.0°
CAZNAWHNAW115.0°120.0°
CBCNAWHNAW115.0°120.0°
NAWCBCCAK124.4°120.0°
NAWCBCCAL119.6°120.0°
CAKCBCCAL115.8°120.0°
CBCCAKCAM121.5°120.0°
CBCCAKHAK119.3°120.0°
CBCCALCAN122.6°120.0°
CBCCALHAL118.7°120.0°
CANCALHAL118.7°120.1°
CALCANCBD121.2°120.0°
CALCANHAN119.4°120.0°
CBDCANHAN119.4°120.0°
CANCBDCAM117.3°120.0°
CANCBDNAY120.6°120.0°
CAMCAKHAK119.3°120.0°
CAKCAMCBD121.6°120.0°
CAKCAMHAM119.2°120.0°
CBDCAMHAM119.2°120.0°
CAMCBDNAY122.1°120.0°
CBDNAYHNAY118.0°120.0°
CBBCASHAS121.2°120.4°
CASCBBNAE119.5°119.7°
CASCBBCAO121.6°120.6°
NAECBBCAO119.0°119.7°
CBBNAEHNAE109.5°120.0°
CBBNAEHNAA109.4°120.0°
CBBCAOCAP120.7°121.0°
CBBCAOHAO119.6°119.5°
HNAENAEHNAA109.4°120.0°
CAPCAOHAO119.7°119.5°
CAOCAPHAP121.1°120.1°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CAPC4C5N3179.0°179.8°
CAPC4C5CAS0.8°0.2°
CAPC4C5C6179.6°179.7°
CAPC4N3C2179.1°179.7°
C4CAPCAOCBB0.0°0.5°
C4CAPCAOHAP180.0°179.5°
C4CAPCAOHAO180.0°179.7°
C4C5CASC6179.6°179.9°
C4C5C6NAY179.1°180.0°
C4C5C6N11.0°0.1°
C5C4N3C20.1°0.1°
C4C5CASCBB0.3°0.0°
C4C5CASHAS179.7°180.0°
C5C4CAPCAO0.7°0.5°
C5C4CAPHAP179.3°180.0°
N3C4C5CAS179.9°180.0°
N3C4C5C60.5°0.1°
C4N3C2N10.1°0.0°
N3C4CAPCAO179.7°179.7°
N3C4CAPHAP0.2°0.2°
C4N3C2H2179.9°180.0°
CASC5C6NAY0.5°0.0°
CASC5C6N1179.4°180.0°
C5CASCBBHAS180.0°180.0°
C5CASCBBNAE179.5°180.0°
C5CASCBBCAO0.4°0.0°
C5C6NAYN1179.9°179.9°
C5C6N1C21.1°0.1°
C5C6NAYCBD163.1°174.3°
C5C6NAYHNAY16.9°5.7°
C6C5CASCBB179.9°180.0°
C6C5CASHAS0.1°0.0°
NAYC6N1C2179.0°180.0°
C6NAYCBDCAN81.2°33.0°
C6NAYCBDCAM100.0°147.2°
C6NAYCBDHNAY180.0°180.0°
C6N1C2N30.7°0.0°
N1C6NAYCBD17.0°5.6°
N1C6NAYHNAY163.0°174.4°
C6N1C2H2179.3°180.0°
N1C2N3H2180.0°180.0°
CBACAAHAAHAAA120.0°120.0°
CBACAAHAAHAAB120.0°120.0°
CBACAAHAAAHAAB120.0°120.0°
CAACBACAQCAI179.8°179.8°
CAACBACAQCBE179.3°180.0°
CAACBACAQHAQ0.7°0.0°
CAACBACAICAG179.2°180.0°
CAACBACAIHAI0.8°0.1°
HAACAAHAAAHAAB120.0°120.0°
HAACAACBACAQ113.2°89.8°
HAACAACBACAI66.6°90.0°
HAAACAACBACAQ6.8°30.3°
HAAACAACBACAI173.3°150.0°
HAABCAACBACAQ126.8°150.3°
HAABCAACBACAI53.3°30.0°
CBACAQCBEHAQ180.0°180.0°
CAQCBACAICAG0.6°0.2°
CAQCBACAIHAI179.4°179.7°
CBACAQCBECAJ1.0°0.1°
CBACAQCBENBK178.4°180.0°
CAICBACAQCBE0.5°0.2°
CAICBACAQHAQ179.5°179.8°
CBACAICAGHAI180.0°179.9°
CBACAICAGCAJ1.1°0.0°
CBACAICAGHAG178.9°180.0°
CAQCBECAJCAG1.5°0.3°
CAQCBECAJNBK177.5°179.9°
CAQCBECAJHAJ178.5°180.0°
CAQCBENBKNAV143.8°34.9°
CAQCBENBKCBG32.8°144.7°
HAQCAQCBECAJ179.0°179.9°
HAQCAQCBENBK1.7°0.0°
CAICAGCAJHAG180.0°180.0°
CAICAGCAJCBE1.6°0.3°
CAICAGCAJHAJ178.4°179.9°
HAICAICAGCAJ178.9°180.0°
HAICAICAGHAG1.1°0.0°
CAGCAJCBEHAJ180.0°179.6°
CAGCAJCBENBK179.0°179.7°
HAGCAGCAJCBE178.4°179.7°
HAGCAGCAJHAJ1.6°0.0°
CAJCBENBKNAV33.6°145.1°
CAJCBENBKCBG149.8°35.3°
HAJCAJCBENBK1.0°0.1°
CBENBKNAVCBG177.2°179.7°
CBENBKNAVCBF179.4°180.0°
CBENBKCBGCAR178.7°179.9°
CBENBKCBGNAX3.1°0.3°
NBKNAVCBFCBL178.0°180.0°
NBKNAVCBFCAR1.5°0.0°
NAVNBKCBGCAR2.0°0.4°
NAVNBKCBGNAX179.8°180.0°
CBGNBKNAVCBF2.2°0.3°
NBKCBGCARCBF0.9°0.4°
NBKCBGCARNAX178.3°179.6°
NBKCBGCARHAR179.1°179.8°
NBKCBGNAXCAZ142.3°179.5°
NBKCBGNAXHNAX37.7°0.6°
NAVCBFCBLCAR179.4°180.0°
NAVCBFCBLCAD127.1°135.0°
NAVCBFCBLCAC7.9°15.0°
NAVCBFCBLCAB111.5°105.0°
NAVCBFCARCBG0.3°0.2°
NAVCBFCARHAR179.7°180.0°
CBFCBLCADCAC116.2°120.0°
CBFCBLCADCAB123.6°120.1°
CBFCBLCACCAB118.9°120.0°
CBFCBLCACHAC66.5°60.0°
CBFCBLCACHACA53.6°180.0°
CBFCBLCACHACB173.5°60.0°
CBFCBLCADHAD103.7°60.0°
CBFCBLCADHADA16.3°179.9°
CBFCBLCADHADB136.3°60.0°
CBFCBLCABHAB169.0°59.9°
CBFCBLCABHABA49.1°180.0°
CBFCBLCABHABB70.9°60.0°
CBLCBFCARCBG179.2°179.7°
CBLCBFCARHAR0.8°0.1°
CARCBFCBLCAD53.5°45.0°
CARCBFCBLCAC172.7°165.0°
CARCBFCBLCAB67.9°75.0°
CBFCARCBGHAR180.0°179.8°
CBFCARCBGNAX179.2°180.0°
CADCBLCACCAB117.1°120.0°
CADCBLCACHAC169.5°60.0°
CADCBLCACHACA70.5°60.0°
CADCBLCACHACB49.5°180.0°
CBLCADHADHADA120.0°120.0°
CBLCADHADHADB120.0°119.9°
CBLCADHADAHADB120.0°119.9°
CADCBLCABHAB42.1°180.0°
CADCBLCABHABA77.9°60.0°
CADCBLCABHABB162.1°60.0°
CBLCACHACHACA120.0°120.0°
CBLCACHACHACB120.0°120.0°
CBLCACHACAHACB120.0°120.0°
CACCBLCADHAD12.5°180.0°
CACCBLCADHADA132.5°60.0°
CACCBLCADHADB107.5°60.0°
CACCBLCABHAB76.5°60.0°
CACCBLCABHABA163.5°60.0°
CACCBLCABHABB43.5°180.0°
CABCBLCACHAC52.4°180.0°
CABCBLCACHACA172.4°60.0°
CABCBLCACHACB67.6°60.0°
CABCBLCADHAD132.7°60.1°
CABCBLCADHADA107.3°60.0°
CABCBLCADHADB12.7°180.0°
CBLCABHABHABA120.0°120.1°
CBLCABHABHABB120.0°120.0°
CBLCABHABAHABB120.0°120.0°
HACCACHACAHACB119.9°120.0°
HADCADHADAHADB120.0°120.1°
HABCABHABAHABB120.0°120.0°
CARCBGNAXCAZ39.8°0.0°
CARCBGNAXHNAX140.2°179.9°
HARCARCBGNAX0.8°0.2°
CBGNAXCAZHNAX180.0°179.9°
CBGNAXCAZOAF4.5°0.1°
CBGNAXCAZNAW177.4°180.0°
NAXCAZOAFNAW178.0°179.9°
NAXCAZNAWCBC175.3°175.5°
NAXCAZNAWHNAW4.7°4.6°
HNAXNAXCAZOAF175.5°180.0°
HNAXNAXCAZNAW2.6°0.1°
OAFCAZNAWCBC2.7°4.6°
OAFCAZNAWHNAW177.3°175.3°
CAZNAWCBCHNAW180.0°179.9°
CAZNAWCBCCAK30.0°35.9°
CAZNAWCBCCAL153.5°144.3°
NAWCBCCAKCAL176.7°179.8°
NAWCBCCALCAN178.8°179.9°
NAWCBCCALHAL1.2°0.0°
NAWCBCCAKCAM178.3°180.0°
NAWCBCCAKHAK1.6°0.1°
HNAWNAWCBCCAK150.0°144.0°
HNAWNAWCBCCAL26.5°35.7°
CAKCBCCALCAN1.9°0.3°
CAKCBCCALHAL178.0°179.8°
CBCCAKCAMHAK180.0°179.9°
CBCCAKCAMCBD0.3°0.0°
CBCCAKCAMHAM179.7°179.9°
CBCCALCANHAL180.0°179.9°
CBCCALCANCBD0.8°0.1°
CBCCALCANHAN179.2°180.0°
CALCBCCAKCAM1.6°0.2°
CALCBCCAKHAK178.3°179.7°
CALCANCBDHAN180.0°179.9°
CALCANCBDCAM0.6°0.2°
CALCANCBDNAY179.5°180.0°
HALCALCANCBD179.1°180.0°
HALCALCANHAN0.8°0.1°
CANCBDCAMCAK0.9°0.2°
CANCBDCAMNAY178.8°179.9°
CANCBDCAMHAM179.1°179.7°
CANCBDNAYHNAY98.8°147.0°
HANCANCBDCAM179.3°179.8°
HANCANCBDNAY0.5°0.1°
CAKCAMCBDHAM180.0°180.0°
CAKCAMCBDNAY179.7°179.9°
HAKCAKCAMCBD179.7°180.0°
HAKCAKCAMHAM0.3°0.0°
CAMCBDNAYHNAY80.0°32.9°
HAMCAMCBDNAY0.3°0.1°
CASCBBNAECAO179.9°180.0°
CASCBBNAEHNAE77.1°0.0°
CASCBBNAEHNAA162.9°180.0°
CASCBBCAOCAP0.5°0.2°
CASCBBCAOHAO179.5°180.0°
HASCASCBBNAE0.5°0.0°
HASCASCBBCAO179.6°180.0°
CBBNAEHNAEHNAA120.0°180.0°
NAECBBCAOCAP179.4°179.7°
NAECBBCAOHAO0.6°0.1°
CAOCBBNAEHNAE103.0°180.0°
CAOCBBNAEHNAA17.0°0.0°
CBBCAOCAPHAO180.0°179.8°
CBBCAOCAPHAP180.0°180.0°
HAOCAOCAPHAP0.1°0.2°

246704

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