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WG4

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C7N6sing1.32Å1.32ÅAromatic
C7C8doub1.33Å1.33ÅAromatic
N6C5doub1.30Å1.30ÅAromatic
C8C9sing1.51Å1.47Å
C8S29sing1.76Å1.72ÅAromatic
C9N10sing1.47Å1.50Å
C5S29sing1.71Å1.69ÅAromatic
C5N4sing1.39Å1.38Å
N4C2sing1.35Å1.36Å
C24N25sing1.34Å1.33ÅAromatic
C24C23doub1.35Å1.35ÅAromatic
N25C26doub1.33Å1.33ÅAromatic
N10C11sing1.49Å1.48Å
N10C28sing1.48Å1.51Å
C23N22sing1.37Å1.35ÅAromatic
C2C1sing1.51Å1.50Å
C2O3doub1.21Å1.23Å
C26N22sing1.37Å1.38ÅAromatic
C26N27sing1.34Å1.32ÅAromatic
N22C20sing1.37Å1.40ÅAromatic
C11C12sing1.55Å1.55Å
C28C13sing1.53Å1.53Å
N27C18doub1.32Å1.34ÅAromatic
C20C21sing1.51Å1.51Å
C20C19doub1.35Å1.35ÅAromatic
C18C19sing1.41Å1.42ÅAromatic
C18N16sing1.38Å1.38Å
C17C13sing1.53Å1.51Å
C17N16sing1.47Å1.47Å
C13C12sing1.53Å1.53Å
C13C14sing1.54Å1.54Å
N16C15sing1.48Å1.48Å
C14C15sing1.55Å1.55Å
C1H1sing1.09Å1.10Å
C1H3sing1.09Å1.10Å
C1H2sing1.09Å1.10Å
C7H5sing1.08Å1.08Å
C11H8sing1.09Å1.10Å
C11H9sing1.09Å1.10Å
C12H11sing1.09Å1.10Å
C12H10sing1.09Å1.10Å
C15H14sing1.09Å1.10Å
C15H15sing1.09Å1.10Å
C17H16sing1.09Å1.10Å
C17H17sing1.09Å1.10Å
C19H18sing1.08Å1.08Å
C21H19sing1.09Å1.10Å
C21H21sing1.09Å1.10Å
C21H20sing1.09Å1.10Å
C23H22sing1.08Å1.08Å
C24H23sing1.08Å1.08Å
N4H4sing0.97Å1.00Å
C9H6sing1.09Å1.10Å
C9H7sing1.09Å1.10Å
C14H12sing1.09Å1.10Å
C14H13sing1.09Å1.10Å
C28H24sing1.09Å1.10Å
C28H25sing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
N6C7C8112.0°114.6°
C7N6C5117.0°116.9°
N6C7H5124.0°122.7°
C7C8C9131.1°125.9°
C7C8S29110.6°108.1°
C8C7H5124.0°122.7°
N6C5S29110.4°110.1°
N6C5N4126.8°124.9°
C9C8S29118.0°126.0°
C8C9N10108.8°109.5°
C8C9H6109.6°109.4°
C8C9H7109.6°109.5°
C8S29C590.0°90.4°
C9N10C11113.0°111.0°
C9N10C28122.4°111.0°
N10C9H6109.6°109.5°
N10C9H7109.7°109.5°
S29C5N4122.7°125.0°
C5N4C2124.5°120.1°
C5N4H4117.8°120.0°
N4C2C1116.5°120.0°
N4C2O3125.8°120.0°
C2N4H4117.7°120.0°
N25C24C23108.1°108.7°
C24N25C26107.4°109.3°
N25C24H23125.9°125.7°
C24C23N22110.1°107.0°
C24C23H22124.9°126.5°
C23C24H23125.9°125.6°
N25C26N22110.9°107.8°
N25C26N27130.9°131.9°
C11N10C28100.2°105.8°
N10C11C12109.1°103.4°
N10C11H8109.5°110.7°
N10C11H9109.6°110.6°
N10C28C13104.1°106.6°
N10C28H24110.8°110.0°
N10C28H25110.8°110.1°
C23N22C26103.4°107.2°
C23N22C20133.7°132.6°
N22C23H22124.9°126.4°
C1C2O3117.7°120.0°
C2C1H1109.5°109.4°
C2C1H3109.5°109.5°
C2C1H2109.5°109.5°
N22C26N27118.2°120.3°
C26N22C20122.9°120.2°
C26N27C18121.3°120.8°
N22C20C21123.8°120.4°
N22C20C19117.7°119.2°
C11C12C13102.7°102.5°
C12C11H8109.6°110.7°
C12C11H9109.6°110.6°
C11C12H11111.2°110.8°
C11C12H10111.1°110.8°
C28C13C17111.6°112.0°
C28C13C12105.0°106.4°
C28C13C14113.4°111.5°
C13C28H24110.8°110.0°
C13C28H25110.8°110.0°
N27C18C19121.9°120.2°
N27C18N16115.8°119.9°
C21C20C19118.5°120.4°
C20C21H19109.5°109.5°
C20C21H21109.5°109.5°
C20C21H20109.5°109.5°
C20C19C18117.9°119.3°
C20C19H18121.1°120.4°
C19C18N16122.2°119.9°
C18C19H18121.0°120.4°
C18N16C17124.7°125.7°
C18N16C15129.3°125.7°
C13C17N16103.0°106.9°
C17C13C12110.5°111.6°
C17C13C14103.5°104.4°
C13C17H16111.1°110.0°
C13C17H17111.1°110.0°
C17N16C15105.9°108.6°
N16C17H16111.1°109.9°
N16C17H17111.1°109.9°
C12C13C14113.1°111.1°
C13C12H11111.1°110.8°
C13C12H10111.2°111.0°
C13C14C15102.3°101.5°
C13C14H12111.2°111.0°
C13C14H13111.2°111.0°
N16C15C14107.4°105.0°
N16C15H14110.0°110.3°
N16C15H15110.0°110.4°
C14C15H14110.0°110.3°
C14C15H15110.0°110.3°
C15C14H12111.2°111.0°
C15C14H13111.2°111.0°
H1C1H3109.5°109.4°
H1C1H2109.4°109.5°
H3C1H2109.5°109.6°
H8C11H9109.5°110.7°
H11C12H10109.5°110.7°
H14C15H15109.5°110.3°
H16C17H17109.5°110.0°
H19C21H21109.5°109.5°
H19C21H20109.4°109.5°
H21C21H20109.5°109.5°
H6C9H7109.5°109.4°
H12C14H13109.5°111.0°
H24C28H25109.5°110.0°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
N6C7C8H5180.0°179.5°
N6C7C8C9175.9°180.0°
N6C7C8S292.1°0.6°
C7N6C5S290.2°0.0°
C7N6C5N4178.3°179.7°
C8C7N6C51.3°0.4°
C7C8C9S29173.4°179.2°
C7C8C9N1084.7°90.0°
C7C8S29C51.9°0.5°
C7C8C9H6155.5°150.0°
C7C8C9H735.2°30.1°
N6C5S29C81.2°0.3°
N6C5S29N4178.6°179.7°
N6C5N4C2172.1°0.3°
C5N6C7H5178.8°180.0°
N6C5N4H47.9°179.7°
C8C9N10H6119.9°120.0°
C8C9N10H7119.9°120.1°
C9C8S29C5176.6°179.8°
C8C9N10C11110.8°69.9°
C8C9N10C289.1°172.7°
C9C8C7H54.1°0.5°
C8C9H6H7120.3°120.0°
S29C8C9N1088.8°89.3°
C8S29C5N4177.4°180.0°
S29C8C7H5177.9°179.8°
S29C8C9H631.1°30.7°
S29C8C9H7151.4°150.7°
C9N10C11C28132.0°120.5°
C9N10C11C12167.1°159.0°
C9N10C28C13169.2°145.6°
C9N10C11H847.2°40.5°
C9N10C11H972.9°82.5°
N10C9H6H7120.3°120.0°
C9N10C28H2471.6°95.1°
C9N10C28H2550.1°26.3°
S29C5N4C29.5°180.0°
S29C5N4H4170.5°0.0°
C5N4C2H4180.0°180.0°
C5N4C2C1177.2°180.0°
C5N4C2O30.7°0.0°
N4C2C1O3178.1°180.0°
N4C2C1H1178.1°180.0°
N4C2C1H361.9°60.1°
N4C2C1H258.1°60.0°
N25C24C23H23180.0°179.5°
N25C24C23N220.1°0.0°
C24N25C26N220.5°0.7°
C24N25C26N27179.4°179.5°
N25C24C23H22179.9°180.0°
C23C24N25C260.3°0.5°
C24C23N22H22180.0°180.0°
C24C23N22C260.4°0.4°
C24C23N22C20179.4°180.0°
N25C26N22C230.5°0.7°
N25C26N22N27179.9°178.9°
N25C26N22C20179.7°179.7°
N25C26N27C18179.9°179.1°
C26N25C24H23179.7°179.9°
N10C11C12H8119.9°118.5°
N10C11C12H9120.0°118.4°
C11N10C28C1343.4°25.1°
N10C11C12C1313.4°36.4°
N10C11H8H9120.2°123.0°
N10C11C12H11132.3°154.6°
N10C11C12H10105.5°82.0°
C11N10C9H69.0°170.1°
C11N10C9H7129.3°50.1°
C11N10C28H24162.5°144.4°
C11N10C28H2575.8°94.2°
C28N10C11C1235.2°38.5°
N10C28C13H24119.2°119.3°
N10C28C13H25119.1°119.3°
N10C28C13C1783.4°120.7°
N10C28C13C1236.4°1.5°
N10C28C13C14160.3°122.8°
C28N10C11H884.8°80.0°
C28N10C11H9155.1°157.0°
C28N10C9H6128.9°52.7°
C28N10C9H7110.8°67.3°
N10C28H24H25122.5°121.5°
C23N22C26C20179.1°179.6°
C23N22C26N27179.4°179.6°
C23N22C20C210.4°0.0°
C23N22C20C19178.7°180.0°
N22C23C24H23179.9°179.5°
C2C1H1H3120.0°120.0°
C2C1H1H2120.0°120.0°
C2C1H3H2120.0°120.1°
C1C2N4H42.8°0.0°
O3C2C1H10.0°0.0°
O3C2C1H3120.0°119.9°
O3C2C1H2120.0°120.0°
O3C2N4H4179.3°180.0°
N22C26N27C180.1°0.4°
C26N22C20C21178.5°179.5°
C26N22C20C190.1°0.5°
C26N22C23H22179.6°179.5°
N27C26N22C200.3°0.7°
C26N27C18C190.5°0.1°
C26N27C18N16178.9°179.7°
N22C20C21C19178.3°180.0°
N22C20C19C180.7°0.0°
N22C20C19H18179.3°180.0°
N22C20C21H1990.9°90.0°
N22C20C21H21149.1°150.0°
N22C20C21H2029.1°30.0°
C20N22C23H220.6°0.0°
C11C12C13C2814.0°21.2°
C11C12C13C17106.4°143.7°
C11C12C13H11118.9°118.2°
C11C12C13H10118.9°118.3°
C11C12C13C14138.1°100.3°
C12C11H8H9120.2°123.0°
C11C12H11H10123.1°123.3°
C28C13C17C12116.5°119.2°
C28C13C17C14122.2°120.7°
C28C13C17N1679.7°99.8°
C28C13C12C14124.1°121.5°
C28C13C14C1591.2°86.9°
C28C13C12H11104.9°139.5°
C28C13C12H10132.9°97.1°
C28C13C17H16161.4°140.9°
C28C13C17H1739.3°19.5°
C28C13C14H1227.6°155.1°
C28C13C14H13149.9°31.2°
C13C28H24H25122.5°121.4°
N27C18C19C200.9°0.3°
N27C18C19N16178.3°179.6°
N27C18N16C1714.2°0.3°
N27C18N16C15162.2°179.6°
N27C18C19H18179.1°179.7°
C21C20C19C18179.1°180.0°
C21C20C19H180.9°0.0°
C20C21H19H21120.0°120.0°
C20C21H19H20120.0°120.0°
C20C21H21H20120.0°120.0°
C20C19C18H18180.0°180.0°
C20C19C18N16179.2°180.0°
C19C20C21H1990.7°90.0°
C19C20C21H2129.3°30.0°
C19C20C21H20149.2°150.0°
C19C18N16C17167.4°180.0°
C19C18N16C1516.1°0.0°
C18N16C17C13144.5°178.1°
C18N16C17C15177.1°180.0°
C18N16C15C14163.7°156.1°
C18N16C15H1476.6°85.1°
C18N16C15H1544.1°37.2°
C18N16C17H1696.5°58.7°
C18N16C17H1725.6°62.6°
N16C18C19H180.8°0.1°
C13C17N16H16119.0°119.4°
C13C17N16H17119.0°119.3°
C17C13C12C14115.4°116.0°
C13C17N16C1538.3°1.9°
C17C13C14C1529.8°34.2°
C17C13C12H11134.7°98.1°
C17C13C12H1012.5°25.4°
C13C17H16H17123.0°121.3°
C17C13C14H12148.6°83.8°
C17C13C14H1389.0°152.3°
C17C13C28H2435.8°1.4°
C17C13C28H25157.5°120.0°
N16C17C13C12163.9°141.0°
N16C17C13C1442.6°20.9°
C17N16C15C1419.3°23.9°
C17N16C15H14100.4°94.9°
C17N16C15H15139.0°142.8°
N16C17H16H17123.0°121.2°
C12C13C14C15149.4°154.6°
C13C12C11H8106.5°82.1°
C13C12C11H9133.3°154.8°
C13C12H11H10123.2°123.6°
C12C13C17H1644.9°21.7°
C12C13C17H1777.1°99.7°
C12C13C14H1291.8°36.6°
C12C13C14H1330.5°87.4°
C12C13C28H24155.5°120.8°
C12C13C28H2582.8°117.8°
C13C14C15N167.0°35.8°
C13C14C15H12118.8°118.0°
C13C14C15H13118.8°118.1°
C14C13C12H1119.2°18.0°
C14C13C12H10103.0°141.4°
C13C14C15H14126.7°83.1°
C13C14C15H15112.6°154.7°
C14C13C17H1676.4°98.4°
C14C13C17H17161.5°140.3°
C13C14H12H13123.3°124.0°
C14C13C28H2480.6°117.9°
C14C13C28H2541.1°3.5°
N16C15C14H14119.7°118.9°
N16C15C14H15119.7°118.9°
N16C15H14H15121.0°122.3°
C15N16C17H1680.6°121.3°
C15N16C17H17157.3°117.4°
N16C15C14H12125.9°82.2°
N16C15C14H13111.8°153.8°
C14C15H14H15121.0°122.2°
C15C14H12H13123.3°124.0°
H1C1H3H2119.9°120.0°
H8C11C12H1112.4°36.1°
H8C11C12H10134.6°159.4°
H9C11C12H11107.8°86.9°
H9C11C12H1014.4°36.4°
H14C15C14H12114.5°158.9°
H14C15C14H137.9°35.0°
H15C15C14H126.2°36.7°
H15C15C14H13128.5°87.2°
H19C21H21H20119.9°120.0°
H22C23C24H230.1°0.5°

221051

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