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EQ9

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C22C21sing1.51Å1.51Å
C21N6doub1.31Å1.33ÅAromatic
C21O2sing1.34Å1.37ÅAromatic
N6C20sing1.35Å1.35ÅAromatic
O2N5sing1.21Å1.37ÅAromatic
N5C20doub1.31Å1.31ÅAromatic
C20C18sing1.48Å1.52Å
C19C18doub1.39Å1.37ÅAromatic
C19C15sing1.38Å1.38ÅAromatic
C18C17sing1.39Å1.38ÅAromatic
C15C14doub1.39Å1.37ÅAromatic
C17C16doub1.38Å1.38ÅAromatic
C14C16sing1.39Å1.37ÅAromatic
C14O1sing1.36Å1.39Å
C13O1sing1.43Å1.40Å
C13C12sing1.53Å1.53Å
C12C11sing1.53Å1.52Å
C11C10sing1.53Å1.53Å
C10C9sing1.53Å1.52Å
C9N3sing1.47Å1.45Å
N3C8sing1.47Å1.44Å
N3C6sing1.34Å1.44Å
C8C7sing1.54Å1.52Å
C6O3doub1.22Å1.18Å
C6N2sing1.34Å1.44Å
C7N2sing1.47Å1.45Å
N2C4sing1.40Å1.45Å
C4C3doub1.40Å1.34ÅAromatic
C4C5sing1.39Å1.35ÅAromatic
C3C2sing1.38Å1.38ÅAromatic
C5C1doub1.39Å1.38ÅAromatic
C2N1doub1.32Å1.34ÅAromatic
C1N1sing1.32Å1.34ÅAromatic
C1N4sing1.39Å1.44Å
C15H20sing1.08Å1.08Å
C16H21sing1.08Å1.08Å
C17H22sing1.08Å1.08Å
C13H19sing1.09Å1.10Å
C13H18sing1.09Å1.10Å
C7H4sing1.09Å1.10Å
C7H5sing1.09Å1.10Å
C10H12sing1.09Å1.10Å
C10H13sing1.09Å1.10Å
C9H10sing1.09Å1.10Å
C9H11sing1.09Å1.10Å
C8H7sing1.09Å1.10Å
C8H6sing1.09Å1.10Å
C2H1sing1.08Å1.08Å
C5H3sing1.08Å1.08Å
C3H2sing1.08Å1.08Å
C22H25sing1.09Å1.10Å
C22H24sing1.09Å1.10Å
C22H26sing1.09Å1.10Å
C11H14sing1.09Å1.10Å
C11H15sing1.09Å1.10Å
C12H16sing1.09Å1.10Å
C12H17sing1.09Å1.10Å
C19H23sing1.08Å1.08Å
N4H9sing0.97Å1.00Å
N4H8sing0.97Å1.00Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C22C21N6126.1°126.4°
C22C21O2123.2°126.4°
C21C22H25109.5°109.5°
C21C22H24109.5°109.5°
C21C22H26109.5°109.5°
N6C21O2108.1°107.2°
C21N6C20107.9°105.6°
C21O2N5104.3°110.0°
N6C20N5106.7°107.1°
N6C20C18127.4°126.4°
O2N5C20107.7°110.1°
N5C20C18125.7°126.4°
C20C18C19120.6°120.1°
C20C18C17120.3°120.1°
C18C19C15120.6°120.0°
C19C18C17119.2°119.8°
C18C19H23119.7°120.0°
C19C15C14120.3°120.1°
C19C15H20119.9°120.0°
C15C19H23119.7°120.0°
C18C17C16120.3°120.0°
C18C17H22119.9°120.0°
C15C14C16119.2°120.1°
C15C14O1120.3°119.9°
C14C15H20119.8°119.9°
C17C16C14120.4°120.0°
C17C16H21119.8°120.0°
C16C17H22119.8°120.0°
C16C14O1120.5°120.0°
C14C16H21119.8°119.9°
C14O1C13116.3°117.0°
O1C13C12108.7°109.5°
O1C13H19109.6°109.5°
O1C13H18109.6°109.5°
C13C12C11111.2°109.5°
C12C13H19109.7°109.5°
C12C13H18109.7°109.5°
C13C12H16109.0°109.5°
C13C12H17109.0°109.5°
C12C11C10109.5°109.5°
C12C11H14109.5°109.4°
C12C11H15109.5°109.4°
C11C12H16109.0°109.5°
C11C12H17109.0°109.5°
C11C10C9108.1°109.5°
C11C10H12109.8°109.5°
C11C10H13109.8°109.5°
C10C11H14109.5°109.5°
C10C11H15109.5°109.5°
C10C9N3113.3°109.5°
C9C10H12109.8°109.5°
C9C10H13109.8°109.5°
C10C9H10108.5°109.5°
C10C9H11108.5°109.5°
C9N3C8125.8°125.4°
C9N3C6126.1°125.4°
N3C9H10108.5°109.5°
N3C9H11108.5°109.5°
C8N3C6108.1°109.2°
N3C8C7107.5°103.9°
N3C8H7110.0°110.5°
N3C8H6110.0°110.7°
N3C6O3125.2°123.0°
N3C6N2110.0°113.9°
C8C7N2106.3°103.9°
C8C7H4110.2°110.5°
C8C7H5110.2°110.7°
C7C8H7110.0°110.6°
C7C8H6110.0°110.6°
O3C6N2124.8°123.0°
C6N2C7108.0°109.2°
C6N2C4125.7°125.4°
C7N2C4126.2°125.4°
N2C7H4110.2°110.5°
N2C7H5110.3°110.6°
N2C4C3119.1°120.8°
N2C4C5121.3°120.8°
C3C4C5119.7°118.4°
C4C3C2120.6°119.3°
C4C3H2119.7°120.3°
C4C5C1119.5°119.0°
C4C5H3120.2°120.5°
C3C2N1119.9°120.9°
C3C2H1120.1°119.6°
C2C3H2119.7°120.4°
C5C1N1120.7°120.7°
C5C1N4121.3°119.7°
C1C5H3120.3°120.5°
C2N1C1119.8°121.8°
N1C2H1120.1°119.5°
N1C1N4118.1°119.7°
C1N4H9109.5°120.0°
C1N4H8109.5°120.0°
H19C13H18109.5°109.5°
H4C7H5109.5°110.5°
H12C10H13109.5°109.4°
H10C9H11109.5°109.4°
H7C8H6109.4°110.5°
H25C22H24109.5°109.5°
H25C22H26109.4°109.5°
H24C22H26109.5°109.4°
H14C11H15109.5°109.5°
H16C12H17109.5°109.4°
H9N4H8109.5°120.0°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C22C21N6O2162.1°179.8°
C22C21N6C20163.8°180.0°
C22C21O2N5150.8°179.8°
C21C22H25H24120.0°120.1°
C21C22H25H26120.0°120.0°
C21C22H24H26120.0°120.0°
N6C21O2N512.0°0.0°
C21N6C20N515.4°0.4°
C21N6C20C18159.6°180.0°
N6C21C22H250.0°90.0°
N6C21C22H24120.0°149.9°
N6C21C22H26120.0°30.0°
O2C21N6C201.6°0.2°
C21O2N5C2021.7°0.3°
O2C21C22H25159.6°90.2°
O2C21C22H2439.6°29.8°
O2C21C22H2680.4°149.8°
N6C20N5O223.1°0.4°
N6C20N5C18175.1°179.6°
N6C20C18C1947.0°1.2°
N6C20C18C17132.9°179.7°
O2N5C20C18152.0°180.0°
N5C20C18C19138.9°179.3°
N5C20C18C1741.2°0.1°
C20C18C19C17179.9°179.1°
C20C18C19C15179.9°179.7°
C20C18C17C16179.8°180.0°
C20C18C17H220.2°0.6°
C20C18C19H230.1°0.4°
C18C19C15H23180.0°179.9°
C18C19C15C140.1°0.0°
C19C18C17C160.1°0.8°
C18C19C15H20179.9°179.7°
C19C18C17H22179.9°179.8°
C15C19C18C170.2°0.6°
C19C15C14H20180.0°179.7°
C19C15C14C160.2°0.3°
C19C15C14O1179.5°179.8°
C18C17C16H22180.0°179.4°
C18C17C16C140.4°0.6°
C18C17C16H21179.6°179.5°
C17C18C19H23179.9°179.5°
C15C14C16C170.5°0.0°
C15C14C16O1179.3°180.0°
C15C14O1C1392.7°180.0°
C15C14C16H21179.5°180.0°
C14C15C19H23179.9°179.9°
C17C16C14H21180.0°180.0°
C17C16C14O1179.7°179.9°
C16C14O1C1388.1°0.0°
C16C14C15H20179.8°180.0°
C14C16C17H22179.6°180.0°
C14O1C13C12171.7°180.0°
O1C14C15H200.5°0.1°
O1C14C16H210.2°0.0°
C14O1C13H1968.3°60.0°
C14O1C13H1851.8°60.0°
O1C13C12H19119.9°120.0°
O1C13C12H18119.9°120.0°
O1C13C12C11152.7°180.0°
O1C13H19H18120.3°120.0°
O1C13C12H1687.0°60.0°
O1C13C12H1732.5°60.0°
C13C12C11H16120.3°120.0°
C13C12C11H17120.3°120.0°
C13C12C11C10144.5°180.0°
C12C13H19H18120.4°120.0°
C13C12C11H1424.5°60.0°
C13C12C11H1595.5°60.0°
C13C12H16H17119.2°120.0°
C12C11C10H14120.0°120.0°
C12C11C10H15120.0°120.0°
C12C11C10C9160.6°180.0°
C11C12C13H1932.9°60.0°
C11C12C13H1887.4°60.0°
C12C11C10H1240.8°60.0°
C12C11C10H1379.6°60.0°
C12C11H14H15120.0°120.0°
C11C12H16H17119.2°120.0°
C11C10C9H12119.8°120.0°
C11C10C9H13119.8°120.1°
C11C10C9N3179.5°180.0°
C11C10H12H13120.6°120.0°
C11C10C9H1060.0°59.9°
C11C10C9H1158.9°60.0°
C10C11H14H15120.0°120.0°
C10C11C12H1695.3°59.9°
C10C11C12H1724.2°60.0°
C10C9N3H10120.5°120.0°
C10C9N3H11120.6°120.0°
C10C9N3C888.8°90.0°
C10C9N3C693.4°90.0°
C9C10H12H13120.7°120.0°
C10C9H10H11118.2°120.0°
C9C10C11H1479.4°60.0°
C9C10C11H1540.6°60.0°
C9N3C8C6178.1°180.0°
C9N3C8C7178.7°180.0°
C9N3C6O31.3°0.0°
C9N3C6N2178.7°180.0°
N3C9C10H1259.7°60.0°
N3C9C10H1360.8°60.0°
N3C9H10H11118.3°120.0°
C9N3C8H758.9°61.4°
C9N3C8H661.6°61.3°
N3C8C7H7119.7°118.6°
N3C8C7H6119.7°118.8°
C8N3C6O3179.4°180.0°
C8N3C6N20.5°0.0°
N3C8C7N20.4°0.0°
N3C8C7H4119.8°118.6°
N3C8C7H5119.2°118.7°
C8N3C9H10150.7°30.0°
C8N3C9H1131.8°150.0°
N3C8H7H6120.9°122.9°
C6N3C8C70.5°0.0°
N3C6O3N2180.0°180.0°
N3C6N2C70.3°0.1°
N3C6N2C4179.8°180.0°
C6N3C9H1027.1°150.0°
C6N3C9H11146.0°30.0°
C6N3C8H7119.2°118.6°
C6N3C8H6120.2°118.7°
C8C7N2C60.0°0.1°
C8C7N2H4119.5°118.5°
C8C7N2H5119.5°118.8°
C8C7N2C4179.8°180.0°
C8C7H4H5121.4°122.9°
C7C8H7H6120.9°122.7°
O3C6N2C7179.7°180.0°
O3C6N2C40.2°0.1°
C6N2C7C4179.9°179.9°
C6N2C4C324.6°180.0°
C6N2C4C5155.4°0.5°
C6N2C7H4119.5°118.6°
C6N2C7H5119.5°118.7°
C7N2C4C3155.5°0.1°
C7N2C4C524.4°179.4°
N2C7H4H5121.5°122.7°
N2C7C8H7119.4°118.5°
N2C7C8H6120.0°118.8°
N2C4C3C5179.9°179.5°
N2C4C3C2180.0°180.0°
N2C4C5C1180.0°179.7°
C4N2C7H460.4°61.5°
C4N2C7H560.7°61.2°
N2C4C5H30.0°0.3°
N2C4C3H20.0°0.0°
C4C3C2H2180.0°180.0°
C3C4C5C10.0°0.8°
C4C3C2N10.1°0.1°
C4C3C2H1179.9°179.7°
C3C4C5H3180.0°179.8°
C5C4C3C20.1°0.5°
C4C5C1H3180.0°179.5°
C4C5C1N10.1°0.5°
C4C5C1N4179.7°179.5°
C5C4C3H2179.9°179.5°
C3C2N1H1180.0°179.8°
C3C2N1C10.3°0.2°
C5C1N1C20.3°0.0°
C5C1N1N4179.9°180.0°
C5C1N4H9179.9°180.0°
C5C1N4H860.1°0.0°
C2N1C1N4179.6°180.0°
N1C2C3H2179.9°180.0°
C1N1C2H1179.7°180.0°
N1C1C5H3179.9°180.0°
N1C1N4H90.0°0.0°
N1C1N4H8120.0°180.0°
N4C1C5H30.3°0.0°
C1N4H9H8120.0°180.0°
H20C15C19H230.1°0.2°
H21C16C17H220.4°0.1°
H19C13C12H16153.1°60.0°
H19C13C12H1787.4°180.0°
H18C13C12H1632.9°179.9°
H18C13C12H17152.3°60.0°
H4C7C8H70.1°0.0°
H4C7C8H6120.5°122.7°
H5C7C8H7121.1°122.8°
H5C7C8H60.5°0.1°
H12C10C9H10179.7°60.1°
H12C10C9H1160.9°180.0°
H12C10C11H14160.8°180.0°
H12C10C11H1579.2°60.0°
H13C10C9H1059.8°180.0°
H13C10C9H11178.7°60.1°
H13C10C11H1440.4°60.0°
H13C10C11H15160.4°179.9°
H1C2C3H20.1°0.3°
H25C22H24H26120.0°120.0°
H14C11C12H16144.8°60.0°
H14C11C12H1795.8°180.0°
H15C11C12H1624.7°180.0°
H15C11C12H17144.2°60.0°

222624

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