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A1EMT

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C1N1sing1.46Å1.47Å
N1C2sing1.46Å1.44Å
C2C3sing1.54Å1.53Å
C3C4sing1.54Å1.52Å
C4C5sing1.51Å1.50Å
C5C6doub1.38Å1.39ÅAromatic
C6C7sing1.38Å1.38ÅAromatic
C7C8sing1.51Å1.50Å
C8F1sing1.40Å1.33Å
C8F2sing1.40Å1.33Å
C8F3sing1.40Å1.33Å
C7C9doub1.38Å1.39ÅAromatic
C9C10sing1.38Å1.38ÅAromatic
C10C11doub1.38Å1.38ÅAromatic
C4C12sing1.54Å1.56Å
N1C13sing1.35Å1.34Å
C13C14sing1.47Å1.47Å
C14C15doub1.39Å1.41ÅAromatic
C15C16sing1.48Å1.48Å
C16C17doub1.40Å1.40ÅAromatic
C17C18sing1.38Å1.39ÅAromatic
C18C19doub1.38Å1.38ÅAromatic
C19C20sing1.38Å1.38ÅAromatic
C20C21doub1.38Å1.39ÅAromatic
C15N2sing1.35Å1.36ÅAromatic
N2C22sing1.47Å1.46Å
C22C23sing1.53Å1.49Å
N2N3sing1.40Å1.35ÅAromatic
N3C24doub1.31Å1.32ÅAromatic
C13O1doub1.22Å1.21Å
C2C12sing1.54Å1.52Å
C5C11sing1.38Å1.38ÅAromatic
C14C24sing1.41Å1.41ÅAromatic
C16C21sing1.40Å1.39ÅAromatic
C4H7sing1.09Å1.10Å
C6H8sing1.08Å1.08Å
C10H10sing1.08Å1.08Å
C17H14sing1.08Å1.08Å
C20H17sing1.08Å1.08Å
C21H18sing1.08Å1.08Å
C22H19sing1.09Å1.10Å
C22H20sing1.09Å1.10Å
C24H24sing1.08Å1.08Å
C1H1sing1.09Å1.10Å
C1H2sing1.09Å1.10Å
C1H3sing1.09Å1.10Å
C2H4sing1.09Å1.10Å
C3H6sing1.09Å1.10Å
C3H5sing1.09Å1.10Å
C9H9sing1.08Å1.08Å
C11H11sing1.08Å1.08Å
C12H13sing1.09Å1.10Å
C12H12sing1.09Å1.10Å
C18H15sing1.08Å1.08Å
C19H16sing1.08Å1.08Å
C23H23sing1.09Å1.10Å
C23H21sing1.09Å1.10Å
C23H22sing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C1N1C2100.3°120.0°
C1N1C13113.1°120.0°
N1C1H1109.5°109.5°
N1C1H2109.5°109.4°
N1C1H3109.5°109.5°
N1C2C3112.9°113.6°
C2N1C13123.9°120.0°
N1C2C12125.6°113.6°
N1C2H4110.1°112.8°
C2C3C484.8°87.1°
C3C2C1288.0°87.1°
C3C2H4108.8°113.6°
C2C3H6115.2°113.6°
C2C3H5115.2°113.6°
C3C4C5119.4°113.6°
C3C4C1287.1°87.0°
C3C4H7109.7°113.7°
C4C3H6115.3°113.6°
C4C3H5115.2°113.6°
C4C5C6119.2°120.0°
C5C4C12119.2°113.6°
C4C5C11121.5°120.0°
C5C4H7110.1°112.8°
C5C6C7121.4°120.0°
C6C5C11119.3°120.0°
C5C6H8119.3°120.0°
C6C7C8119.7°120.0°
C6C7C9118.7°120.0°
C7C6H8119.3°120.0°
C7C8F1112.3°109.5°
C7C8F2113.1°109.5°
C7C8F3113.5°109.5°
C8C7C9121.5°120.0°
F1C8F2105.9°109.5°
F1C8F3106.2°109.4°
F2C8F3105.3°109.5°
C7C9C10120.3°120.0°
C7C9H9119.8°120.0°
C9C10C11120.5°120.0°
C9C10H10119.8°120.0°
C10C9H9119.8°120.0°
C10C11C5119.7°120.0°
C11C10H10119.7°120.0°
C10C11H11120.1°120.0°
C4C12C284.0°87.1°
C12C4H7109.3°113.6°
C4C12H13115.4°113.6°
C4C12H12115.4°113.6°
N1C13C14120.1°120.0°
N1C13O1118.5°120.0°
C13C14C15127.2°126.5°
C14C13O1120.5°120.0°
C13C14C24127.7°126.4°
C14C15C16130.3°126.5°
C14C15N2106.1°107.1°
C15C14C24104.8°107.1°
C15C16C17121.0°120.2°
C16C15N2123.6°126.4°
C15C16C21120.9°120.1°
C16C17C18121.0°119.9°
C17C16C21118.1°119.7°
C16C17H14119.5°120.1°
C17C18C19120.2°120.1°
C18C17H14119.5°120.0°
C17C18H15119.9°119.9°
C18C19C20119.6°120.4°
C19C18H15119.9°120.0°
C18C19H16120.2°119.8°
C19C20C21120.6°120.1°
C19C20H17119.7°119.9°
C20C19H16120.2°119.9°
C20C21C16120.5°119.9°
C21C20H17119.7°120.0°
C20C21H18119.8°120.0°
C15N2C22128.8°125.8°
C15N2N3111.5°108.4°
N2C22C23112.4°109.5°
C22N2N3119.6°125.8°
N2C22H19108.8°109.5°
N2C22H20108.8°109.4°
C23C22H19108.7°109.5°
C23C22H20108.7°109.4°
C22C23H23109.5°109.5°
C22C23H21109.5°109.4°
C22C23H22109.5°109.5°
N2N3C24106.5°109.2°
N3C24C14111.0°108.3°
N3C24H24124.5°125.8°
C12C2H4109.0°113.8°
C2C12H13115.4°113.7°
C2C12H12115.4°113.6°
C5C11H11120.2°120.0°
C14C24H24124.5°125.9°
C16C21H18119.7°120.1°
H19C22H20109.4°109.5°
H1C1H2109.5°109.5°
H1C1H3109.5°109.5°
H2C1H3109.5°109.4°
H6C3H5109.4°113.0°
H13C12H12109.5°112.9°
H23C23H21109.5°109.5°
H23C23H22109.4°109.5°
H21C23H22109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C1N1C2C13127.0°179.7°
C1N1C2C388.2°59.8°
C1N1C13C14171.6°4.3°
C1N1C13O13.0°175.6°
C1N1C2C12167.0°37.8°
N1C1H1H2120.0°120.0°
N1C1H1H3120.0°120.0°
N1C1H2H3120.0°120.0°
C1N1C2H433.6°169.1°
N1C2C3C12128.1°114.5°
N1C2C3H4122.5°130.7°
N1C2C3C4158.2°140.0°
N1C2C12C4146.4°140.0°
C2N1C13C1467.0°175.4°
C2N1C13O1124.3°4.7°
N1C2C12H4133.8°130.9°
C2N1C1H1180.0°95.1°
C2N1C1H260.0°144.9°
C2N1C1H360.0°24.9°
N1C2C3H642.7°105.5°
N1C2C3H586.3°25.5°
N1C2C12H1331.0°25.4°
N1C2C12H1298.3°105.5°
C2C3C4H6115.5°114.5°
C2C3C4H5115.5°114.5°
C2C3C4C5151.5°140.0°
C3C2C12C429.4°25.4°
C3C2N1C13144.8°119.9°
C3C2C12H4109.2°114.6°
C2C3C4H780.1°89.1°
C2C3H6H5131.8°131.3°
C3C2C12H1385.9°89.1°
C3C2C12H12144.7°140.0°
C3C4C5C12104.4°97.5°
C3C4C5H7128.2°131.3°
C3C4C5C674.6°142.5°
C3C4C12H7109.9°114.6°
C3C4C5C11107.0°37.8°
C4C3C2H479.3°89.3°
C4C3H6H5131.8°131.2°
C3C4C12H1385.6°89.2°
C3C4C12H12145.0°140.0°
C4C5C6C11178.4°179.7°
C4C5C6C7178.4°180.0°
C4C5C11C10179.4°179.7°
C5C4C12H7127.7°130.8°
C5C4C12C2152.1°140.0°
C4C5C6H81.5°0.1°
C5C4C3H636.0°105.5°
C5C4C3H593.0°25.5°
C4C5C11H110.6°0.0°
C5C4C12H1336.7°25.4°
C5C4C12H1292.6°105.5°
C5C6C7H8180.0°179.9°
C5C6C7C8179.3°180.0°
C5C6C7C90.6°0.0°
C6C5C11C101.0°0.5°
C6C5C4C1229.8°120.1°
C6C5C4H7157.2°11.2°
C6C5C11H11179.0°179.8°
C6C7C8C9178.7°179.9°
C6C7C8F1110.7°90.0°
C6C7C8F29.0°150.0°
C6C7C8F3128.9°30.0°
C6C7C9C100.3°0.1°
C7C6C5C110.0°0.3°
C6C7C9H9179.7°180.0°
C7C8F1F2123.9°120.0°
C7C8F1F3124.5°120.0°
C7C8F2F3124.5°120.0°
C8C7C9C10179.0°180.0°
C8C7C6H80.7°0.0°
C8C7C9H91.0°0.1°
F1C8F2F3112.2°120.0°
F1C8C7C970.6°90.0°
F2C8C7C9169.6°30.1°
F3C8C7C949.8°150.1°
C7C9C10H9180.0°179.9°
C7C9C10C110.7°0.3°
C9C7C6H8179.4°179.9°
C7C9C10H10179.3°179.8°
C9C10C11H10180.0°179.5°
C9C10C11C51.4°0.5°
C9C10C11H11178.7°179.8°
C10C11C5H11180.0°179.7°
C11C10C9H9179.3°179.8°
C4C12C2H13115.3°114.6°
C4C12C2H12115.3°114.5°
C12C4C5C11148.5°59.7°
C4C12C2H479.8°89.1°
C12C4C3H686.1°140.0°
C12C4C3H5144.8°89.1°
C4C12H13H12132.2°131.2°
N1C13C14O1168.4°180.0°
N1C13C14C1546.7°141.9°
C13N1C2C1240.0°142.5°
N1C13C14C24140.6°38.1°
C13N1C1H146.1°85.2°
C13N1C1H273.9°34.8°
C13N1C1H3166.1°154.8°
C13N1C2H493.4°11.2°
C13C14C15C24174.0°180.0°
C13C14C15C164.2°0.0°
C13C14C15N2176.9°180.0°
C13C14C24N3176.7°180.0°
C13C14C24H243.3°0.0°
C14C15C16N2178.8°180.0°
C14C15C16C17126.0°124.9°
C14C15N2C22179.4°180.0°
C14C15N2N32.2°0.0°
C15C14C24N32.7°0.0°
C15C14C13O1121.7°38.1°
C14C15C16C2153.9°55.0°
C15C14C24H24177.3°180.0°
C15C16C17C21179.9°179.9°
C15C16C17C18179.6°179.9°
C15C16C21C20179.4°179.4°
C16C15N2C221.6°0.0°
C16C15N2N3178.8°179.9°
C16C15C14C24178.2°179.9°
C15C16C17H140.4°0.4°
C15C16C21H180.6°0.6°
C16C17C18H14180.0°179.7°
C16C17C18C191.0°0.3°
C17C16C21C200.4°0.4°
C17C16C15N252.7°55.2°
C17C16C21H18179.6°179.5°
C16C17C18H15179.0°179.7°
C17C18C19H15180.0°180.0°
C17C18C19C201.8°0.0°
C18C17C16C210.3°0.1°
C17C18C19H16178.1°180.0°
C18C19C20H16180.0°179.9°
C18C19C20C212.0°0.5°
C19C18C17H14179.0°179.9°
C18C19C20H17178.0°179.8°
C19C20C21H17180.0°179.2°
C19C20C21C161.3°0.7°
C19C20C21H18178.7°179.2°
C20C19C18H15178.2°180.0°
C20C21C16H18180.0°180.0°
C21C20C19H16178.0°179.5°
C15N2C22N3177.0°180.0°
C15N2C22C23118.9°95.0°
C15N2N3C240.5°0.0°
N2C15C14C242.9°0.0°
N2C15C16C21127.4°125.0°
C15N2C22H19120.7°144.9°
C15N2C22H201.6°24.9°
N2C22C23H19120.5°120.1°
N2C22C23H20120.5°119.9°
C22N2N3C24178.0°180.0°
N2C22H19H20118.7°120.0°
N2C22C23H23180.0°55.0°
N2C22C23H2160.0°65.0°
N2C22C23H2260.0°175.1°
C23C22N2N364.1°84.9°
C23C22H19H20118.6°120.0°
C22C23H23H21120.0°119.9°
C22C23H23H22120.0°120.1°
C22C23H21H22120.0°120.0°
N2N3C24C141.4°0.0°
N3N2C22H1956.4°35.1°
N3N2C22H20175.5°155.1°
N2N3C24H24178.6°180.0°
N3C24C14H24180.0°180.0°
O1C13C14C2451.0°141.9°
C2C12C4H780.2°89.2°
C12C2C3H685.4°140.0°
C12C2C3H5145.6°89.0°
C2C12H13H12132.2°131.2°
C11C5C4H721.2°169.1°
C11C5C6H8179.9°179.7°
C5C11C10H10178.6°180.0°
C21C16C17H14179.7°179.7°
C16C21C20H17178.7°180.0°
H7C4C3H6164.4°25.4°
H7C4C3H535.4°156.4°
H7C4C12H13164.4°156.2°
H7C4C12H1235.1°25.3°
H10C10C9H90.7°0.3°
H10C10C11H111.3°0.3°
H14C17C18H151.0°0.0°
H17C20C21H181.3°0.0°
H17C20C19H162.1°0.3°
H19C22C23H2359.5°175.0°
H19C22C23H21179.5°55.1°
H19C22C23H2260.5°64.9°
H20C22C23H2359.6°65.0°
H20C22C23H2160.5°175.1°
H20C22C23H22179.5°55.1°
H1C1H2H3120.0°120.1°
H4C2C3H6165.2°25.3°
H4C2C3H536.2°156.3°
H4C2C12H13164.8°156.3°
H4C2C12H1235.5°25.4°
H15C18C19H161.9°0.0°
H23C23H21H22120.0°120.1°

251174

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