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422

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C1C6sing1.39Å1.47ÅAromatic
C1C7sing1.50Å1.53Å
C1C2doub1.40Å1.48ÅAromatic
C2C3sing1.41Å1.45ÅAromatic
C2H2sing1.09Å1.08Å
C3C4doub1.40Å1.48ÅAromatic
C3C11sing1.42Å1.45ÅAromatic
C4C5sing1.40Å1.47ÅAromatic
C4N13sing1.38Å1.42ÅAromatic
C5C6doub1.40Å1.48ÅAromatic
C5H5sing1.08Å1.08Å
C6H6sing1.09Å1.08Å
C11C12doub1.38Å1.44ÅAromatic
C11H11sing1.08Å1.08Å
C12N13sing1.37Å1.35ÅAromatic
C12C14sing1.47Å1.53ÅAromatic
N13HN13sing1.01Å1.00Å
C14N18doub1.34Å1.39ÅAromatic
C14C15sing1.41Å1.45ÅAromatic
C15C16doub1.39Å1.46ÅAromatic
C15C19sing1.40Å1.49ÅAromatic
C16N17sing1.37Å1.34ÅAromatic
C16C22sing1.40Å1.46ÅAromatic
N17N18sing1.34Å1.37ÅAromatic
N17HN17sing1.01Å1.00Å
C19C20doub1.40Å1.49ÅAromatic
C19H19sing1.09Å1.08Å
C20C21sing1.40Å1.49ÅAromatic
C20H20sing1.09Å1.08Å
C21C22doub1.40Å1.48ÅAromatic
C21C23sing1.43Å1.45Å
C22H22sing1.09Å1.08Å
C23N1trip1.16Å1.16Å
C7N2sing1.46Å1.49Å
C7H71sing1.10Å1.10Å
C7H72sing1.09Å1.10Å
N2C8sing1.47Å1.48Å
N2C9sing1.47Å1.49Å
C8C13sing1.53Å1.52Å
C8H81sing1.10Å1.10Å
C8H82sing1.10Å1.10Å
C9C10sing1.53Å1.53Å
C9H91sing1.10Å1.10Å
C9H92sing1.10Å1.10Å
C10C17sing1.53Å1.53Å
C10H101sing1.10Å1.10Å
C10H102sing1.10Å1.10Å
C13C17sing1.53Å1.53Å
C13H131sing1.10Å1.10Å
C13H132sing1.10Å1.10Å
C17C18sing1.53Å1.53Å
C17H17sing1.10Å1.10Å
C18N3sing1.42Å1.47Å
C18H181sing1.08Å1.10Å
C18H182sing1.08Å1.10Å
N3HN31sing1.01Å1.00Å
N3HN32sing1.01Å1.00Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C6C1C7116.7°119.4°
C6C1C2122.7°121.4°
C1C6C5118.2°120.7°
C1C6H6120.8°120.3°
C7C1C2120.6°119.2°
C1C7N2116.6°112.0°
C1C7H71107.1°110.7°
C1C7H72105.5°111.1°
C1C2C3118.5°118.8°
C1C2H2120.7°121.0°
C3C2H2120.7°120.2°
C2C3C4119.6°118.8°
C2C3C11130.3°134.1°
C4C3C11110.1°107.1°
C3C4C5121.8°122.7°
C3C4N13104.4°107.1°
C3C11C12102.3°107.7°
C3C11H11128.8°126.4°
C5C4N13133.7°130.2°
C4C5C6119.0°117.5°
C4C5H5120.5°121.5°
C4N13C12110.0°110.2°
C4N13HN13125.0°124.7°
C6C5H5120.5°120.9°
C5C6H6120.9°118.9°
C12C11H11128.9°125.9°
C11C12N13113.2°108.0°
C11C12C14126.8°126.8°
N13C12C14119.9°125.3°
C12N13HN13125.0°125.1°
C12C14N18124.3°121.4°
C12C14C15130.4°126.0°
N18C14C15105.1°112.5°
C14N18N17110.6°103.5°
C14C15C16106.4°104.5°
C14C15C19136.3°136.2°
C16C15C19117.2°119.3°
C15C16N17107.3°105.2°
C15C16C22125.1°123.0°
C15C19C20120.8°118.5°
C15C19H19119.6°121.3°
N17C16C22127.5°131.7°
C16N17N18110.5°114.3°
C16N17HN17124.8°127.6°
C16C22C21116.2°117.0°
C16C22H22121.9°120.9°
N18N17HN17124.7°118.2°
C20C19H19119.6°120.1°
C19C20C21118.3°121.0°
C19C20H20120.8°118.6°
C21C20H20120.9°120.5°
C20C21C22122.4°121.2°
C20C21C23118.1°119.5°
C22C21C23119.5°119.3°
C21C22H22121.9°122.1°
C21C23N1178.0°180.0°
N2C7H71107.2°107.9°
N2C7H72105.5°107.8°
C7N2C8118.2°110.5°
C7N2C9113.7°110.5°
H71C7H72115.2°107.2°
C8N2C9109.9°111.2°
N2C8C13109.1°111.1°
N2C8H81109.6°110.8°
N2C8H82109.7°109.5°
N2C9C10109.6°111.2°
N2C9H91109.4°109.5°
N2C9H92109.4°110.7°
C13C8H81109.6°109.8°
C13C8H82109.7°108.3°
C8C13C17113.5°111.3°
C8C13H131108.2°109.5°
C8C13H132107.2°109.4°
H81C8H82109.2°107.2°
C10C9H91109.4°108.3°
C10C9H92109.4°109.8°
C9C10C17113.7°111.4°
C9C10H101108.1°109.5°
C9C10H102107.1°109.4°
H91C9H92109.6°107.2°
C17C10H101108.1°109.9°
C17C10H102107.1°109.9°
C10C17C13105.1°109.8°
C10C17C18110.3°111.1°
C10C17H17112.2°108.6°
H101C10H102112.8°106.8°
C17C13H131108.2°109.8°
C17C13H132107.3°109.9°
C13C17C18110.7°111.1°
C13C17H17111.8°108.5°
H131C13H132112.7°106.8°
C18C17H17106.8°107.7°
C17C18N3108.0°109.8°
C17C18H181110.0°108.7°
C17C18H182110.3°109.0°
N3C18H181110.0°109.3°
N3C18H182110.3°109.3°
C18N3HN31109.5°119.8°
C18N3HN32109.5°119.9°
H181C18H182108.3°110.6°
HN31N3HN32109.4°119.0°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C6C1C7C2179.6°180.0°
C6C1C2C30.3°0.0°
C6C1C2H2179.8°180.0°
C1C6C5C40.1°0.0°
C1C6C5H6180.0°180.0°
C1C6C5H5179.9°179.9°
C6C1C7N2106.7°135.0°
C6C1C7H71133.3°104.6°
C6C1C7H7210.0°14.4°
C7C1C2C3179.8°180.0°
C7C1C2H20.2°0.0°
C7C1C6C5179.4°180.0°
C7C1C6H60.5°0.0°
C1C7N2H71120.0°122.0°
C1C7N2H72116.7°122.4°
C1C7H71H72117.1°121.3°
C1C7N2C819.6°176.6°
C1C7N2C9150.7°60.0°
C1C2C3H2180.0°180.0°
C1C2C3C40.6°0.0°
C1C2C3C11179.3°180.0°
C2C1C6C50.1°0.0°
C2C1C6H6179.9°180.0°
C2C1C7N273.8°45.0°
C2C1C7H7146.2°75.4°
C2C1C7H72169.5°165.6°
C2C3C4C11180.0°180.0°
C2C3C4C50.7°0.0°
C2C3C4N13178.3°180.0°
C2C3C11C12179.3°180.0°
C2C3C11H110.7°0.0°
H2C2C3C4179.4°180.0°
H2C2C3C110.7°0.0°
C3C4C5N13178.6°180.0°
C3C4C5C60.3°0.0°
C3C4C5H5179.7°179.9°
C4C3C11C120.8°0.0°
C4C3C11H11179.3°180.0°
C3C4N13C122.1°0.0°
C3C4N13HN13177.9°180.0°
C11C3C4C5179.3°180.0°
C11C3C4N131.7°0.0°
C3C11C12H11180.0°180.0°
C3C11C12N130.6°0.0°
C3C11C12C14179.0°180.0°
C4C5C6H5180.0°179.9°
C4C5C6H6179.9°180.0°
C5C4N13C12179.1°180.0°
C5C4N13HN130.9°0.0°
N13C4C5C6178.3°180.0°
N13C4C5H51.7°0.1°
C4N13C12C111.8°0.0°
C4N13C12HN13180.0°180.0°
C4N13C12C14179.7°180.0°
H5C5C6H60.1°0.1°
C11C12N13C14178.5°180.0°
C11C12N13HN13178.2°180.0°
C11C12C14N18179.5°30.0°
C11C12C14C154.8°150.0°
H11C11C12N13179.4°180.0°
H11C11C12C141.0°0.0°
N13C12C14N181.2°150.0°
N13C12C14C15173.5°30.0°
C14C12N13HN130.3°0.0°
C12C14N18C15175.8°180.0°
C12C14C15C16176.5°180.0°
C12C14C15C190.9°0.1°
C12C14N18N17178.3°180.0°
N18C14C15C161.1°0.0°
N18C14C15C19176.4°180.0°
C14N18N17C163.1°0.0°
C14N18N17HN17177.0°180.0°
C14C15C16C19178.0°179.9°
C14C15C16N170.7°0.0°
C14C15C16C22176.7°180.0°
C15C14N18N172.5°0.0°
C14C15C19C20176.7°180.0°
C14C15C19H193.3°0.1°
C15C16N17C22177.3°180.0°
C15C16N17N182.3°0.0°
C15C16N17HN17177.8°180.0°
C16C15C19C200.5°0.1°
C16C15C19H19179.5°180.0°
C15C16C22C210.6°0.0°
C15C16C22H22179.4°180.0°
C19C15C16N17178.7°180.0°
C19C15C16C221.3°0.0°
C15C19C20H19180.0°179.9°
C15C19C20C210.9°0.1°
C15C19C20H20179.1°180.0°
C16N17N18HN17180.0°180.0°
N17C16C22C21177.5°180.0°
N17C16C22H222.5°0.0°
C22C16N17N18175.1°180.0°
C22C16N17HN174.9°0.0°
C16C22C21C201.0°0.0°
C16C22C21H22180.0°180.0°
C16C22C21C23177.2°180.0°
C19C20C21H20180.0°180.0°
C19C20C21C221.7°0.0°
C19C20C21C23176.5°180.0°
H19C19C20C21179.1°180.0°
H19C19C20H200.9°0.0°
C20C21C22C23178.2°180.0°
C20C21C22H22179.0°180.0°
C20C21C23N193.3°143.0°
H20C20C21C22178.3°180.0°
H20C20C21C233.5°0.0°
C22C21C23N188.5°37.0°
C23C21C22H222.8°0.0°
N2C7H71H72117.0°115.9°
C7N2C8C9132.8°123.1°
C7N2C8C13167.1°177.8°
C7N2C8H8173.0°59.9°
C7N2C8H8246.9°58.2°
C7N2C9C10165.8°177.8°
C7N2C9H9145.8°58.1°
C7N2C9H9274.3°59.9°
H71C7N2C8139.6°54.5°
H71C7N2C989.4°178.0°
H72C7N2C897.2°61.0°
H72C7N2C933.9°62.5°
N2C8C13H81120.0°122.9°
N2C8C13H82120.2°120.3°
N2C8H81H82120.2°119.4°
C8N2C9C1059.1°59.1°
C8N2C9H91179.1°178.8°
C8N2C9H9260.8°63.2°
N2C8C13C1761.1°56.3°
N2C8C13H131178.9°65.3°
N2C8C13H13257.2°178.0°
C9N2C8C1360.2°59.1°
C9N2C8H8159.8°63.2°
C9N2C8H82179.7°178.8°
N2C9C10H91120.0°120.4°
N2C9C10H92119.9°122.8°
N2C9H91H92119.9°120.2°
N2C9C10C1758.4°56.2°
N2C9C10H10161.6°177.9°
N2C9C10H102176.6°65.4°
C13C8H81H82120.1°117.5°
C8C13C17C1056.1°52.7°
C8C13C17H131120.0°121.4°
C8C13C17H132118.2°121.4°
C8C13H131H132118.3°118.4°
C8C13C17C18175.2°175.9°
C8C13C17H1765.8°65.9°
H81C8C13C1758.9°66.6°
H81C8C13H13161.1°171.8°
H81C8C13H132177.2°55.1°
H82C8C13C17178.8°176.6°
H82C8C13H13158.8°55.0°
H82C8C13H13263.0°61.7°
C10C9H91H92119.9°118.4°
C9C10C17H101120.0°121.4°
C9C10C17H102118.2°121.4°
C9C10H101H102118.3°118.3°
C9C10C17C1354.8°52.7°
C9C10C17C18174.2°175.9°
C9C10C17H1766.9°65.9°
H91C9C10C17178.4°176.6°
H91C9C10H10158.4°61.7°
H91C9C10H10263.4°55.0°
H92C9C10C1761.5°66.6°
H92C9C10H101178.5°55.1°
H92C9C10H10256.7°171.8°
C17C10H101H102118.3°119.1°
C10C17C13C18119.1°123.2°
C10C17C13H17122.0°118.6°
C10C17C13H131176.1°68.7°
C10C17C13H13262.1°174.1°
C10C17C18H17122.2°118.8°
C10C17C18N3177.2°60.4°
C10C17C18H18157.2°180.0°
C10C17C18H18262.2°59.4°
H101C10C17C1365.2°174.1°
H101C10C17C1854.2°62.7°
H101C10C17H17173.1°55.6°
H102C10C17C13173.0°68.7°
H102C10C17C1867.7°54.5°
H102C10C17H1751.3°172.8°
C17C13H131H132118.4°119.1°
C13C17C18H17121.9°118.7°
C13C17C18N361.3°177.1°
C13C17C18H18158.8°57.5°
C13C17C18H182178.1°63.1°
H131C13C17C1864.8°54.5°
H131C13C17H1754.2°172.7°
H132C13C17C1857.0°62.7°
H132C13C17H17175.9°55.5°
C17C18N3H181120.0°119.2°
C17C18N3H182120.6°119.6°
C17C18H181H182120.6°119.7°
C17C18N3HN3183.4°84.2°
C17C18N3HN3236.7°82.4°
H17C17C18N360.6°58.4°
H17C17C18H181179.3°61.2°
H17C17C18H18260.0°178.2°
N3C18H181H182120.6°120.4°
C18N3HN31HN32120.0°166.7°
H181C18N3HN3136.7°156.6°
H181C18N3HN32156.7°36.8°
H182C18N3HN31156.0°35.4°
H182C18N3HN3284.0°158.0°

222926

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