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FIE

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C22N4doub1.32Å1.36ÅAromatic
C22C23sing1.38Å1.39ÅAromatic
N4C19sing1.32Å1.36ÅAromatic
C23C24doub1.39Å1.39ÅAromatic
C19C18sing1.51Å1.49Å
C19C20doub1.38Å1.39ÅAromatic
C18N3sing1.47Å1.46Å
C24C20sing1.39Å1.40ÅAromatic
C20C21sing1.51Å1.48Å
N3C21sing1.47Å1.46Å
N3S1sing1.66Å1.71Å
O3S1doub1.42Å1.46Å
F1S1sing1.61Å1.62Å
S1N2doub1.49Å1.54Å
N2C15sing1.32Å1.44Å
C15C14doub1.42Å1.40ÅAromatic
C15C16sing1.46Å1.39ÅAromatic
C14C13sing1.36Å1.40ÅAromatic
C16C17doub1.36Å1.39ÅAromatic
C13CL1sing1.74Å1.72Å
C13C12doub1.40Å1.38ÅAromatic
C8C9sing1.53Å1.54Å
C8O1sing1.43Å1.43Å
C17C12sing1.40Å1.40ÅAromatic
C12C11sing1.48Å1.50Å
C9N1sing1.47Å1.46Å
O1C7sing1.43Å1.42Å
N1C11sing1.35Å1.33Å
N1C10sing1.47Å1.46Å
C11O2doub1.22Å1.22Å
C7C10sing1.53Å1.51Å
C7C3sing1.51Å1.49Å
C3C2doub1.38Å1.40ÅAromatic
C3C4sing1.38Å1.39ÅAromatic
C2C1sing1.38Å1.39ÅAromatic
C4C5doub1.38Å1.39ÅAromatic
C1C6doub1.38Å1.40ÅAromatic
C5C6sing1.38Å1.39ÅAromatic
C1H1sing1.08Å1.08Å
C2H2sing1.08Å1.08Å
C4H3sing1.08Å1.08Å
C5H4sing1.08Å1.08Å
C6H5sing1.08Å1.08Å
C7H6sing1.09Å1.10Å
C8H7sing1.09Å1.10Å
C8H8sing1.09Å1.10Å
C9H9sing1.09Å1.10Å
C9H10sing1.09Å1.10Å
C10H11sing1.09Å1.10Å
C10H12sing1.09Å1.10Å
C14H13sing1.08Å1.08Å
C16H14sing1.08Å1.08Å
C17H15sing1.08Å1.08Å
C18H18sing1.09Å1.10Å
C18H19sing1.09Å1.10Å
C21H20sing1.09Å1.10Å
C21H21sing1.09Å1.10Å
C22H22sing1.08Å1.08Å
C23H23sing1.08Å1.08Å
C24H24sing1.08Å1.08Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
N4C22C23123.4°120.9°
C22N4C19115.9°121.9°
N4C22H22118.3°119.6°
C22C23C24120.3°119.0°
C23C22H22118.3°119.6°
C22C23H23119.9°120.5°
N4C19C18126.8°130.9°
N4C19C20123.4°120.4°
C23C24C20116.7°118.5°
C24C23H23119.8°120.5°
C23C24H24121.6°120.7°
C18C19C20109.8°108.7°
C19C18N3102.7°107.7°
C19C18H18111.1°109.9°
C19C18H19111.1°109.9°
C19C20C24120.2°119.4°
C19C20C21109.3°109.1°
C18N3C21109.2°106.9°
C18N3S1109.4°126.6°
N3C18H18111.2°109.8°
N3C18H19111.1°109.8°
C24C20C21130.5°131.5°
C20C24H24121.6°120.8°
C20C21N3103.7°107.6°
C20C21H20110.9°109.6°
C20C21H21110.9°110.0°
C21N3S1107.0°126.5°
N3C21H20110.9°109.8°
N3C21H21110.9°109.8°
N3S1O3105.9°109.4°
N3S1F1107.0°109.5°
N3S1N2103.1°109.5°
O3S1F1112.8°109.5°
O3S1N2116.6°109.4°
F1S1N2110.4°109.5°
S1N2C15117.4°120.0°
N2C15C14123.7°120.5°
N2C15C16115.9°120.5°
C14C15C16120.3°119.0°
C15C14C13119.2°119.7°
C15C14H13120.4°120.1°
C15C16C17120.3°119.3°
C15C16H14119.9°120.3°
C14C13CL1122.0°119.6°
C14C13C12120.4°120.7°
C13C14H13120.4°120.1°
C16C17C12119.5°120.2°
C17C16H14119.9°120.4°
C16C17H15120.2°119.9°
CL1C13C12117.6°119.6°
C13C12C17120.3°121.0°
C13C12C11121.5°119.5°
C9C8O1111.1°109.2°
C8C9N1103.0°108.4°
C9C8H7109.1°109.5°
C9C8H8109.1°109.5°
C8C9H9111.1°109.7°
C8C9H10111.0°109.7°
C8O1C7115.0°114.1°
O1C8H7109.1°109.5°
O1C8H8109.1°109.5°
C17C12C11118.2°119.5°
C12C17H15120.3°119.9°
C12C11N1120.7°120.0°
C12C11O2119.6°120.0°
C9N1C11124.4°121.0°
C9N1C10116.9°118.0°
N1C9H9111.1°109.7°
N1C9H10111.1°109.6°
O1C7C10111.0°109.2°
O1C7C3108.0°109.5°
O1C7H6110.6°109.5°
C11N1C10118.7°121.0°
N1C11O2119.7°120.0°
N1C10C7106.1°108.4°
N1C10H11110.3°109.7°
N1C10H12110.3°109.7°
C10C7C3108.4°109.5°
C10C7H6109.2°109.5°
C7C10H11110.3°109.6°
C7C10H12110.3°109.7°
C7C3C2121.3°120.0°
C7C3C4118.7°120.0°
C3C7H6109.6°109.6°
C2C3C4120.0°120.0°
C3C2C1119.9°120.0°
C3C2H2120.1°120.0°
C3C4C5120.0°120.0°
C3C4H3120.0°120.0°
C2C1C6119.9°120.0°
C2C1H1120.0°120.0°
C1C2H2120.1°120.0°
C4C5C6120.3°120.0°
C5C4H3120.0°120.0°
C4C5H4119.9°120.0°
C1C6C5120.0°120.0°
C6C1H1120.1°120.0°
C1C6H5120.0°120.0°
C6C5H4119.9°119.9°
C5C6H5120.0°120.1°
H7C8H8109.5°109.5°
H9C9H10109.5°109.7°
H11C10H12109.5°109.8°
H18C18H19109.5°109.8°
H20C21H21109.5°109.9°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
N4C22C23H22180.0°180.0°
N4C22C23C240.0°0.1°
C22N4C19C18179.7°180.0°
C22N4C19C200.9°0.0°
N4C22C23H23180.0°180.0°
C23C22N4C190.9°0.1°
C22C23C24H23180.0°179.9°
C22C23C24C200.9°0.0°
C22C23C24H24179.1°180.0°
N4C19C18C20178.9°180.0°
N4C19C18N3164.8°180.0°
N4C19C20C240.0°0.0°
N4C19C20C21178.4°180.0°
N4C19C18H1845.9°60.4°
N4C19C18H1976.3°60.4°
C19N4C22H22179.1°180.0°
C23C24C20C190.9°0.0°
C23C24C20H24180.0°179.9°
C23C24C20C21178.9°180.0°
C24C23C22H22180.0°180.0°
C19C18N3H18118.9°119.6°
C19C18N3H19118.9°119.6°
C18C19C20C24179.0°180.0°
C18C19C20C210.6°0.0°
C19C18N3C2122.7°0.0°
C19C18N3S1139.5°179.7°
C19C18H18H19123.1°120.9°
C20C19C18N314.2°0.0°
C19C20C24C21178.0°180.0°
C19C20C21N313.3°0.0°
C20C19C18H18133.1°119.6°
C20C19C18H19104.7°119.6°
C19C20C21H20105.8°119.4°
C19C20C21H21132.3°119.6°
C19C20C24H24179.1°179.9°
C18N3C21C2022.6°0.0°
C18N3C21S1118.3°179.7°
C18N3S1O363.8°120.3°
C18N3S1F156.7°119.7°
C18N3S1N2173.1°0.3°
N3C18H18H19123.1°120.8°
C18N3C21H2096.4°119.3°
C18N3C21H21141.7°119.7°
C24C20C21N3164.9°180.0°
C24C20C21H2076.0°60.6°
C24C20C21H2145.9°60.4°
C20C24C23H23179.1°180.0°
C20C21N3H20119.1°119.3°
C20C21N3H21119.0°119.8°
C20C21N3S1140.9°179.7°
C20C21H20H21122.7°121.0°
C21C20C24H241.1°0.1°
C21N3S1O3178.0°60.0°
C21N3S1F161.4°60.0°
C21N3S1N255.0°180.0°
C21N3C18H18141.6°119.6°
C21N3C18H1996.2°119.6°
N3C21H20H21122.7°120.9°
N3S1O3F1116.7°120.0°
N3S1O3N2114.0°119.9°
N3S1F1N2111.5°120.0°
N3S1N2C15176.0°113.4°
S1N3C18H18101.6°60.7°
S1N3C18H1920.6°60.1°
S1N3C21H2021.8°60.4°
S1N3C21H21100.0°60.5°
O3S1F1N2132.4°120.0°
O3S1N2C1568.4°126.7°
F1S1N2C1562.0°6.6°
S1N2C15C1460.9°138.4°
S1N2C15C16122.2°41.6°
N2C15C14C16176.7°179.9°
N2C15C14C13177.0°180.0°
N2C15C16C17177.4°179.8°
N2C15C14H133.0°0.0°
N2C15C16H142.6°0.1°
C15C14C13H13180.0°180.0°
C14C15C16C170.5°0.3°
C15C14C13CL1179.9°180.0°
C15C14C13C120.5°0.0°
C14C15C16H14179.5°179.9°
C16C15C14C130.3°0.0°
C15C16C17H14180.0°179.6°
C15C16C17C120.2°0.5°
C16C15C14H13179.7°179.9°
C15C16C17H15179.8°179.9°
C14C13CL1C12179.6°180.0°
C14C13C12C171.2°0.2°
C14C13C12C11179.3°180.0°
C16C17C12C131.0°0.5°
C16C17C12H15180.0°179.5°
C16C17C12C11179.2°179.7°
CL1C13C12C17179.2°179.8°
CL1C13C12C111.1°0.0°
CL1C13C14H130.1°0.0°
C13C12C17C11178.2°179.8°
C13C12C11N184.6°126.8°
C13C12C11O298.2°53.1°
C12C13C14H13179.5°180.0°
C13C12C17H15179.0°180.0°
C9C8O1H7120.3°119.9°
C9C8O1H8120.2°120.0°
C8C9N1H9119.0°119.8°
C8C9N1H10118.9°119.7°
C9C8O1C758.3°62.6°
C8C9N1C11118.8°129.5°
C8C9N1C1061.7°50.6°
C9C8H7H8119.3°120.1°
C8C9H9H10123.0°120.5°
O1C8C9N156.0°52.3°
C8O1C7C1055.6°62.6°
C8O1C7C3174.3°177.5°
C8O1C7H665.9°57.3°
O1C8H7H8119.3°120.1°
O1C8C9H962.9°67.4°
O1C8C9H10175.0°172.0°
C17C12C11N197.2°52.9°
C17C12C11O280.0°127.1°
C12C17C16H14179.8°179.8°
C12C11N1C92.5°175.3°
C12C11N1O2177.2°179.9°
C12C11N1C10177.0°4.8°
C11C12C17H150.8°0.2°
C9N1C11C10179.5°179.9°
C9N1C11O2179.7°4.6°
C9N1C10C760.9°50.6°
N1C9C8H764.2°172.2°
N1C9C8H8176.3°67.6°
N1C9H9H10123.0°120.5°
C9N1C10H1158.6°170.2°
C9N1C10H12179.6°69.1°
O1C7C10N152.2°52.3°
O1C7C10C3118.4°119.9°
O1C7C10H6122.2°119.9°
O1C7C3H6120.6°120.1°
O1C7C3C263.4°140.3°
O1C7C3C4116.8°39.7°
C7O1C8H762.0°177.5°
C7O1C8H8178.5°57.4°
O1C7C10H1167.3°172.0°
O1C7C10H12171.6°67.4°
C11N1C10C7119.6°129.5°
C11N1C9H9122.2°110.7°
C11N1C9H100.1°9.8°
C11N1C10H11120.9°9.8°
C11N1C10H120.1°110.8°
C10N1C11O20.2°175.3°
N1C10C7H11119.5°119.7°
N1C10C7H12119.5°119.7°
N1C10C7C3170.6°172.2°
N1C10C7H670.1°67.6°
C10N1C9H957.3°69.2°
C10N1C9H10179.4°170.3°
N1C10H11H12121.5°120.6°
C10C7C3H6119.1°120.2°
C10C7C3C256.9°100.0°
C10C7C3C4122.9°80.0°
C7C10H11H12121.5°120.5°
C7C3C2C4179.8°180.0°
C7C3C2C1179.1°179.9°
C7C3C4C5178.9°180.0°
C7C3C2H20.9°0.0°
C7C3C4H31.1°0.0°
C3C7C10H1151.1°68.1°
C3C7C10H1269.9°52.5°
C3C2C1H2180.0°179.9°
C2C3C4C50.9°0.0°
C3C2C1C60.2°0.1°
C3C2C1H1179.8°179.7°
C2C3C4H3179.1°180.0°
C2C3C7H6176.0°20.1°
C4C3C2C10.7°0.0°
C3C4C5H3180.0°180.0°
C3C4C5C60.6°0.1°
C4C3C2H2179.3°180.0°
C3C4C5H4179.4°180.0°
C4C3C7H63.7°159.8°
C2C1C6H1180.0°179.7°
C2C1C6C50.2°0.0°
C2C1C6H5179.8°179.7°
C4C5C6C10.0°0.1°
C4C5C6H4180.0°179.9°
C4C5C6H5180.0°179.8°
C1C6C5H5180.0°179.7°
C6C1C2H2179.8°180.0°
C1C6C5H4179.9°180.0°
C5C6C1H1179.8°179.7°
C6C5C4H3179.4°179.9°
H1C1C2H20.2°0.4°
H1C1C6H50.2°0.0°
H3C4C5H40.6°0.0°
H4C5C6H50.1°0.3°
H6C7C10H11170.5°52.1°
H6C7C10H1249.4°172.7°
H7C8C9H9176.8°52.4°
H7C8C9H1054.7°68.1°
H8C8C9H957.3°172.6°
H8C8C9H1064.8°52.0°
H14C16C17H150.2°0.3°
H22C22C23H230.0°0.0°
H23C23C24H240.9°0.1°

224931

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