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593

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
N1C1sing1.46Å1.46Å
C1H1sing1.09Å1.10Å
C1H1Asing1.09Å1.10Å
C1H1Bsing1.09Å1.10Å
C4N1sing1.37Å1.36Å
N1C2sing1.35Å1.37Å
C2O1doub1.21Å1.22Å
C3C2sing1.52Å1.54Å
N2C4doub1.30Å1.30Å
N2C3sing1.47Å1.50Å
C11C3sing1.53Å1.59Å
C3C5sing1.51Å1.54Å
N3C4sing1.37Å1.37Å
N3HN3sing0.97Å1.00Å
N3HN3Asing0.97Å1.00Å
C6C5doub1.38Å1.40ÅAromatic
C5C10sing1.38Å1.41ÅAromatic
C6C7sing1.38Å1.40ÅAromatic
C6H6sing1.08Å1.08Å
C7C8doub1.38Å1.39ÅAromatic
C7H7sing1.08Å1.08Å
C8C9sing1.38Å1.39ÅAromatic
C8H8sing1.08Å1.08Å
C10C9doub1.38Å1.40ÅAromatic
C9H9sing1.08Å1.08Å
C10H10sing1.08Å1.08Å
C20C11sing1.53Å1.56Å
C16C11sing1.53Å1.56Å
C11C12sing1.53Å1.57Å
C13C12sing1.53Å1.54Å
C12H12sing1.09Å1.10Å
C12H12Asing1.09Å1.10Å
C19C13sing1.53Å1.53Å
C14C13sing1.53Å1.54Å
C13H13sing1.09Å1.10Å
C15C14sing1.53Å1.54Å
C14H14sing1.09Å1.10Å
C14H14Asing1.09Å1.10Å
C17C15sing1.53Å1.53Å
C15C16sing1.53Å1.54Å
C15H15sing1.09Å1.10Å
C16H16sing1.09Å1.10Å
C16H16Asing1.09Å1.10Å
C17C18sing1.53Å1.53Å
C17H17sing1.09Å1.10Å
C17H17Asing1.09Å1.10Å
C18C20sing1.53Å1.54Å
C18C19sing1.53Å1.54Å
C18H18sing1.09Å1.10Å
C19H19sing1.09Å1.10Å
C19H19Asing1.09Å1.10Å
C20H20sing1.09Å1.10Å
C20H20Asing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
N1C1H1109.5°109.5°
N1C1H1A109.5°109.5°
N1C1H1B109.4°109.5°
C1N1C4126.6°124.7°
C1N1C2124.1°124.7°
H1C1H1A109.4°109.4°
H1C1H1B109.4°109.5°
H1AC1H1B109.5°109.4°
C4N1C2109.4°110.6°
N1C4N2114.1°112.8°
N1C4N3120.6°123.6°
N1C2O1126.5°127.5°
N1C2C3106.8°105.1°
O1C2C3126.7°127.5°
C2C3N2100.8°103.9°
C2C3C11111.4°110.8°
C2C3C5113.0°110.3°
C4N2C3108.3°107.6°
N2C4N3123.5°123.6°
N2C3C11107.7°110.5°
N2C3C5109.2°110.6°
C11C3C5113.8°110.6°
C3C11C20112.8°109.5°
C3C11C16110.9°109.5°
C3C11C12111.5°109.5°
C3C5C6121.7°120.0°
C3C5C10121.3°120.0°
C4N3HN3120.0°120.0°
C4N3HN3A120.0°120.0°
HN3N3HN3A120.0°120.1°
C6C5C10117.0°120.0°
C5C6C7121.6°120.0°
C5C6H6119.2°120.1°
C5C10C9121.6°120.0°
C5C10H10119.2°120.1°
C7C6H6119.2°120.0°
C6C7C8120.2°120.0°
C6C7H7119.9°120.0°
C8C7H7119.9°120.0°
C7C8C9119.5°120.0°
C7C8H8120.3°120.0°
C9C8H8120.3°120.0°
C8C9C10120.1°119.9°
C8C9H9119.9°120.0°
C10C9H9120.0°120.0°
C9C10H10119.2°119.9°
C20C11C16107.3°109.5°
C20C11C12107.4°109.5°
C11C20C18111.5°109.5°
C11C20H20108.8°109.5°
C11C20H20A108.8°109.5°
C16C11C12106.7°109.5°
C11C16C15111.9°109.5°
C11C16H16108.7°109.5°
C11C16H16A108.7°109.5°
C11C12C13111.7°109.4°
C11C12H12108.7°109.5°
C11C12H12A108.7°109.5°
C13C12H12108.7°109.5°
C13C12H12A108.8°109.5°
C12C13C19109.3°109.5°
C12C13C14109.5°109.5°
C12C13H13109.5°109.4°
H12C12H12A110.2°109.5°
C19C13C14109.1°109.5°
C19C13H13109.8°109.5°
C13C19C18110.1°109.4°
C13C19H19109.3°109.5°
C13C19H19A109.3°109.5°
C14C13H13109.7°109.4°
C13C14C15109.8°109.4°
C13C14H14109.3°109.5°
C13C14H14A109.4°109.5°
C15C14H14109.4°109.5°
C15C14H14A109.4°109.4°
C14C15C17109.8°109.4°
C14C15C16109.4°109.5°
C14C15H15109.1°109.5°
H14C14H14A109.6°109.5°
C17C15C16108.8°109.4°
C17C15H15109.6°109.5°
C15C17C18109.8°109.5°
C15C17H17109.4°109.5°
C15C17H17A109.4°109.5°
C16C15H15110.1°109.5°
C15C16H16108.7°109.5°
C15C16H16A108.7°109.5°
H16C16H16A110.2°109.4°
C18C17H17109.4°109.5°
C18C17H17A109.4°109.5°
C17C18C20109.2°109.5°
C17C18C19109.7°109.5°
C17C18H18109.4°109.5°
H17C17H17A109.6°109.4°
C20C18C19109.2°109.5°
C20C18H18109.9°109.5°
C18C20H20108.8°109.5°
C18C20H20A108.8°109.5°
C19C18H18109.4°109.4°
C18C19H19109.3°109.5°
C18C19H19A109.3°109.5°
H19C19H19A109.7°109.5°
H20C20H20A110.2°109.4°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
N1C1H1H1A120.0°120.0°
N1C1H1H1B120.0°120.1°
N1C1H1AH1B120.0°120.0°
C1N1C4C2179.8°179.8°
C1N1C2O10.3°0.1°
C1N1C2C3179.8°180.0°
C1N1C4N2174.9°179.8°
C1N1C4N310.1°0.3°
H1C1H1AH1B120.0°119.9°
H1C1N1C4180.0°90.3°
H1C1N1C20.3°90.0°
H1AC1N1C460.0°29.7°
H1AC1N1C2119.7°150.0°
H1BC1N1C460.0°149.7°
H1BC1N1C2120.2°30.1°
C4N1C2O1179.9°179.6°
C4N1C2C30.4°0.3°
N1C4N2N3164.3°179.5°
N1C4N2C37.9°0.4°
N1C4N3HN3163.4°179.4°
N1C4N3HN3A16.6°0.5°
N1C2O1C3179.4°179.9°
C2N1C4N24.8°0.5°
N1C2C3N24.5°0.0°
N1C2C3C11109.5°118.7°
N1C2C3C5120.9°118.5°
C2N1C4N3169.7°180.0°
O1C2C3N2176.0°179.9°
O1C2C3C1170.0°61.2°
O1C2C3C559.6°61.6°
C2C3N2C47.3°0.3°
C2C3N2C11116.8°118.9°
C2C3N2C5119.2°118.4°
C2C3C11C5129.2°122.6°
C2C3C5C6141.1°41.4°
C2C3C5C1039.1°138.9°
C2C3C11C20162.7°54.9°
C2C3C11C1642.3°65.1°
C2C3C11C1276.4°174.9°
C4N2C3C11109.5°118.6°
C4N2C3C5126.5°118.6°
N2C4N3HN30.0°0.0°
N2C4N3HN3A180.0°180.0°
N2C3C11C5121.1°122.8°
C3N2C4N3172.2°179.9°
N2C3C5C629.8°155.8°
N2C3C5C10150.5°24.5°
N2C3C11C2053.0°59.7°
N2C3C11C1667.4°179.7°
N2C3C11C12173.9°60.3°
C11C3C5C690.5°81.5°
C11C3C5C1089.3°98.2°
C3C11C20C16122.4°120.0°
C3C11C20C12123.2°120.0°
C3C11C16C12121.6°120.0°
C3C11C12C13178.8°180.0°
C3C11C12H1261.2°60.0°
C3C11C12H12A58.8°60.0°
C3C11C16C15179.2°180.0°
C3C11C16H1659.2°60.0°
C3C11C16H16A60.7°60.0°
C3C11C20C18179.3°180.0°
C3C11C20H2059.3°60.0°
C3C11C20H20A60.7°60.0°
C3C5C6C10179.8°179.7°
C3C5C6C7179.9°180.0°
C3C5C6H60.1°0.1°
C3C5C10C9180.0°179.8°
C3C5C10H100.0°0.0°
C5C3C11C2068.2°177.5°
C5C3C11C16171.5°57.5°
C5C3C11C1252.8°62.5°
C4N3HN3HN3A180.0°180.0°
C5C6C7H6180.0°179.9°
C5C6C7C80.0°0.1°
C5C6C7H7180.0°179.9°
C6C5C10C90.2°0.5°
C6C5C10H10179.8°179.7°
C10C5C6C70.1°0.3°
C10C5C6H6179.9°179.8°
C5C10C9C80.1°0.5°
C5C10C9H10180.0°179.8°
C5C10C9H9179.9°179.7°
C6C7C8H7180.0°180.0°
C6C7C8C90.0°0.0°
C6C7C8H8180.0°180.0°
H6C6C7C8180.0°180.0°
H6C6C7H70.0°0.0°
C7C8C9H8180.0°180.0°
C7C8C9C100.1°0.2°
C7C8C9H9179.9°180.0°
H7C7C8C9180.0°180.0°
H7C7C8H80.0°0.0°
C8C9C10H9180.0°179.8°
C8C9C10H10179.8°179.7°
H8C8C9C10179.9°179.8°
H8C8C9H90.1°0.0°
H9C9C10H100.2°0.1°
C20C11C16C12114.8°120.0°
C20C11C12C1357.2°60.0°
C20C11C12H1262.8°60.0°
C20C11C12H12A177.2°180.0°
C20C11C16C1557.2°60.0°
C20C11C16H16177.2°180.0°
C20C11C16H16A62.9°60.0°
C11C20C18C1759.9°60.0°
C11C20C18H20120.0°120.0°
C11C20C18H20A120.0°120.1°
C11C20C18C1960.0°60.0°
C11C20C18H18179.9°180.0°
C11C20H20H20A119.1°120.0°
C16C11C12C1357.6°60.0°
C16C11C12H12177.6°180.0°
C16C11C12H12A62.4°60.0°
C11C16C15C1460.0°59.9°
C11C16C15C1760.0°60.0°
C11C16C15H16120.0°120.0°
C11C16C15H16A120.0°120.1°
C11C16C15H15179.9°180.0°
C11C16H16H16A119.0°120.0°
C16C11C20C1856.9°60.0°
C16C11C20H2063.1°60.0°
C16C11C20H20A176.9°180.0°
C11C12C13H12120.0°120.0°
C11C12C13H12A120.0°120.0°
C11C12H12H12A119.1°120.1°
C11C12C13C1959.3°60.0°
C11C12C13C1460.1°60.0°
C11C12C13H13179.6°180.0°
C12C11C16C1557.7°60.0°
C12C11C16H1662.3°60.0°
C12C11C16H16A177.7°180.0°
C12C11C20C1857.5°60.1°
C12C11C20H20177.5°180.0°
C12C11C20H20A62.5°60.0°
C13C12H12H12A119.1°120.0°
C12C13C19C14119.6°120.1°
C12C13C19H13120.1°119.9°
C12C13C14H13120.1°119.9°
C12C13C14C1559.8°60.0°
C12C13C14H14179.8°180.0°
C12C13C14H14A60.2°59.9°
C12C13C19C1859.9°60.0°
C12C13C19H1960.1°59.9°
C12C13C19H19A179.9°179.9°
H12C12C13C1960.7°60.0°
H12C12C13C14179.9°180.0°
H12C12C13H1359.6°60.0°
H12AC12C13C19179.3°180.0°
H12AC12C13C1459.8°59.9°
H12AC12C13H1360.4°60.0°
C19C13C14H13120.3°120.0°
C19C13C14C1559.7°60.0°
C19C13C14H1460.3°60.0°
C19C13C14H14A179.7°180.0°
C13C19C18C1759.4°60.0°
C13C19C18C2060.3°60.0°
C13C19C18H19120.0°120.0°
C13C19C18H19A120.0°120.0°
C13C19C18H18179.4°180.0°
C13C19H19H19A119.7°120.0°
C13C14C15H14120.0°120.0°
C13C14C15H14A120.0°120.0°
C13C14H14H14A119.8°120.1°
C13C14C15C1759.7°60.0°
C13C14C15C1659.7°60.0°
C13C14C15H15179.9°180.0°
C14C13C19C1859.7°60.0°
C14C13C19H19179.7°180.0°
C14C13C19H19A60.3°60.0°
H13C13C14C15179.9°179.9°
H13C13C14H1460.0°60.1°
H13C13C14H14A59.9°60.0°
H13C13C19C18179.9°180.0°
H13C13C19H1960.0°60.0°
H13C13C19H19A60.0°60.0°
C15C14H14H14A119.9°120.0°
C14C15C17C16119.7°120.0°
C14C15C17H15119.9°120.0°
C14C15C16H15119.8°120.0°
C14C15C16H1660.0°60.0°
C14C15C16H16A180.0°180.0°
C14C15C17C1859.0°60.0°
C14C15C17H1761.0°60.0°
C14C15C17H17A179.0°180.0°
H14C14C15C1760.3°60.0°
H14C14C15C16179.7°180.0°
H14C14C15H1559.9°60.0°
H14AC14C15C17179.7°180.0°
H14AC14C15C1660.3°60.0°
H14AC14C15H1560.1°60.0°
C17C15C16H15120.2°120.0°
C17C15C16H16180.0°180.0°
C17C15C16H16A60.0°60.0°
C15C17C18H17120.0°120.0°
C15C17C18H17A120.0°120.0°
C15C17H17H17A119.9°119.9°
C15C17C18C2060.9°60.0°
C15C17C18C1958.7°60.0°
C15C17C18H18178.8°180.0°
C15C16H16H16A119.0°120.0°
C16C15C17C1860.8°60.0°
C16C15C17H17179.2°180.0°
C16C15C17H17A59.2°60.0°
H15C15C16H1659.9°60.0°
H15C15C16H16A60.1°59.9°
H15C15C17C18178.8°180.0°
H15C15C17H1758.8°60.0°
H15C15C17H17A61.2°60.0°
C18C17H17H17A119.9°120.0°
C17C18C20C19120.0°120.0°
C17C18C20H18120.0°120.0°
C17C18C19H18120.0°120.0°
C17C18C19H19179.5°180.0°
C17C18C19H19A60.6°60.0°
C17C18C20H2060.1°60.0°
C17C18C20H20A179.9°180.0°
H17C17C18C20179.1°180.0°
H17C17C18C1961.3°60.0°
H17C17C18H1858.8°60.0°
H17AC17C18C2059.1°60.0°
H17AC17C18C19178.7°180.0°
H17AC17C18H1861.2°60.0°
C20C18C19H18120.3°120.0°
C20C18C19H1959.8°60.0°
C20C18C19H19A179.7°180.0°
C18C20H20H20A119.2°120.0°
C18C19H19H19A119.7°120.0°
C19C18C20H20180.0°180.0°
C19C18C20H20A59.9°60.0°
H18C18C19H1960.5°60.0°
H18C18C19H19A59.4°60.0°
H18C18C20H2059.9°60.0°
H18C18C20H20A60.1°59.9°

222926

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