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JLE

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C21C22sing1.51Å1.52Å
C21C20sing1.53Å1.53Å
C22C23doub1.38Å1.39ÅAromatic
C22C27sing1.38Å1.39ÅAromatic
C23C24sing1.38Å1.40ÅAromatic
C12C11doub1.38Å1.40ÅAromatic
C12C13sing1.39Å1.40ÅAromatic
C27C26doub1.38Å1.39ÅAromatic
O30C28doub1.21Å1.23Å
C11C14sing1.39Å1.40ÅAromatic
C24C25doub1.38Å1.39ÅAromatic
C26C25sing1.38Å1.40ÅAromatic
C28O29sing1.34Å1.24Å
C28C20sing1.51Å1.51Å
C20N19sing1.46Å1.49Å
C13C10doub1.39Å1.41ÅAromatic
C14N18sing1.38Å1.34ÅAromatic
C14C15doub1.40Å1.39ÅAromatic
N19C4sing1.38Å1.39Å
N18C17sing1.37Å1.34ÅAromatic
C10C15sing1.41Å1.41ÅAromatic
C10C9sing1.48Å1.49Å
C15C16sing1.46Å1.39ÅAromatic
C4N1doub1.33Å1.34ÅAromatic
C4C5sing1.42Å1.40ÅAromatic
C17C16doub1.34Å1.38ÅAromatic
N1C2sing1.32Å1.34ÅAromatic
C9C5sing1.46Å1.40ÅAromatic
C9C8doub1.33Å1.40ÅAromatic
C5C6doub1.40Å1.41ÅAromatic
C2N3doub1.31Å1.33ÅAromatic
C8C31sing1.51Å1.51Å
C8S7sing1.75Å1.74ÅAromatic
C31C32sing1.53Å1.55Å
C6N3sing1.34Å1.34ÅAromatic
C6S7sing1.76Å1.70ÅAromatic
C2H1sing1.08Å1.08Å
C25H2sing1.08Å1.08Å
C24H3sing1.08Å1.08Å
C23H4sing1.08Å1.08Å
C21H5sing1.09Å1.10Å
C21H6sing1.09Å1.10Å
C11H7sing1.08Å1.08Å
C12H8sing1.08Å1.08Å
C13H9sing1.08Å1.08Å
C20H10sing1.09Å1.10Å
C17H11sing1.08Å1.08Å
C16H12sing1.08Å1.08Å
C26H13sing1.08Å1.08Å
C27H14sing1.08Å1.08Å
O29H15sing0.97Å0.95Å
N19H16sing0.97Å1.00Å
C31H17sing1.09Å1.10Å
C31H18sing1.09Å1.10Å
C32H19sing1.09Å1.10Å
C32H20sing1.09Å1.10Å
C32H21sing1.09Å1.10Å
N18H22sing0.97Å1.00Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C22C21C20108.7°109.5°
C21C22C23119.9°120.0°
C21C22C27118.9°120.0°
C22C21H5109.7°109.5°
C22C21H6109.7°109.4°
C21C20C28104.3°109.5°
C21C20N19109.2°109.4°
C20C21H5109.7°109.5°
C20C21H6109.7°109.5°
C21C20H10110.7°109.5°
C23C22C27121.3°119.9°
C22C23C24120.3°120.1°
C22C23H4119.9°120.0°
C22C27C26118.6°120.1°
C22C27H14120.7°119.9°
C23C24C25118.8°120.0°
C23C24H3120.6°120.0°
C24C23H4119.9°120.0°
C11C12C13120.0°120.8°
C12C11C14120.0°120.2°
C12C11H7120.1°119.9°
C11C12H8120.0°119.6°
C12C13C10120.2°120.2°
C13C12H8120.0°119.6°
C12C13H9119.9°119.8°
C27C26C25120.3°120.0°
C27C26H13119.8°120.0°
C26C27H14120.7°120.0°
O30C28O29121.5°120.0°
O30C28C20118.8°120.0°
C11C14N18132.1°133.4°
C11C14C15120.3°119.5°
C14C11H7120.0°119.9°
C24C25C26120.7°120.0°
C24C25H2119.6°120.0°
C25C24H3120.6°120.0°
C26C25H2119.6°120.0°
C25C26H13119.9°120.0°
O29C28C20119.7°120.0°
C28O29H15109.5°117.0°
C28C20N19110.0°109.5°
C28C20H10111.0°109.5°
C20N19C4121.5°120.0°
N19C20H10111.4°109.5°
C20N19H16106.4°120.0°
C13C10C15119.4°119.4°
C13C10C9120.3°120.3°
C10C13H9119.9°119.9°
N18C14C15107.6°107.2°
C14N18C17110.5°109.8°
C14N18H22124.8°125.1°
C14C15C10120.2°119.9°
C14C15C16106.8°106.2°
N19C4N1116.1°120.5°
N19C4C5124.9°120.5°
C4N19H16106.4°120.0°
N18C17C16107.7°109.9°
N18C17H11126.1°125.1°
C17N18H22124.7°125.1°
C15C10C9120.2°120.3°
C10C15C16133.0°133.9°
C10C9C5126.9°122.8°
C10C9C8121.9°122.8°
C15C16C17107.4°106.9°
C15C16H12126.3°126.6°
N1C4C5119.0°119.0°
C4N1C2121.9°121.1°
C4C5C9131.6°130.3°
C4C5C6117.1°117.6°
C16C17H11126.2°125.0°
C17C16H12126.3°126.5°
N1C2N3120.9°122.1°
N1C2H1119.5°118.9°
C5C9C8111.3°114.4°
C9C5C6111.3°112.1°
C9C8C31124.7°124.3°
C9C8S7113.7°111.3°
C5C6N3120.9°119.0°
C5C6S7114.4°109.9°
C2N3C6120.1°121.1°
N3C2H1119.6°119.0°
C31C8S7121.6°124.3°
C8C31C32108.3°109.5°
C8C31H17109.7°109.4°
C8C31H18109.8°109.5°
C8S7C689.3°92.4°
C32C31H17109.8°109.5°
C32C31H18109.8°109.5°
C31C32H19109.5°109.5°
C31C32H20109.4°109.5°
C31C32H21109.5°109.5°
N3C6S7124.7°131.1°
H5C21H6109.5°109.5°
H17C31H18109.5°109.5°
H19C32H20109.5°109.4°
H19C32H21109.5°109.5°
H20C32H21109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C22C21C20H5119.9°120.0°
C22C21C20H6119.9°119.9°
C21C22C23C27178.7°180.0°
C21C22C23C24179.9°180.0°
C21C22C27C26179.3°179.7°
C22C21C20C28171.5°174.9°
C22C21C20N1971.0°65.1°
C21C22C23H40.2°0.0°
C22C21H5H6120.3°120.0°
C22C21C20H1052.0°54.9°
C21C22C27H140.7°0.0°
C20C21C22C2397.3°83.9°
C20C21C22C2781.5°96.1°
C21C20C28O3079.3°120.0°
C21C20C28O29100.3°59.9°
C21C20C28N19117.0°120.0°
C21C20C28H10119.3°120.0°
C21C20N19H10122.6°120.0°
C21C20N19C4178.4°147.2°
C20C21H5H6120.4°120.0°
C21C20N19H1656.8°32.9°
C22C23C24H4180.0°180.0°
C23C22C27C262.0°0.3°
C22C23C24C250.3°0.0°
C22C23C24H3179.7°180.0°
C23C22C21H522.6°156.1°
C23C22C21H6142.8°36.1°
C23C22C27H14178.0°180.0°
C27C22C23C241.4°0.0°
C22C27C26H14180.0°179.7°
C22C27C26C251.5°0.5°
C27C22C23H4178.6°180.0°
C27C22C21H5158.6°23.9°
C27C22C21H638.4°143.9°
C22C27C26H13178.5°179.7°
C23C24C25H3180.0°180.0°
C23C24C25C260.1°0.3°
C23C24C25H2179.9°179.9°
C11C12C13H8180.0°180.0°
C12C11C14H7180.0°179.8°
C11C12C13C101.1°0.0°
C12C11C14N18179.6°179.7°
C12C11C14C150.2°0.2°
C11C12C13H9178.9°180.0°
C13C12C11C140.8°0.0°
C12C13C10H9180.0°180.0°
C12C13C10C150.8°0.3°
C12C13C10C9178.7°180.0°
C13C12C11H7179.2°179.8°
C27C26C25C240.5°0.5°
C27C26C25H13180.0°179.7°
C27C26C25H2179.5°179.7°
O30C28O29C20179.6°179.9°
O30C28C20N1937.7°0.0°
O30C28C20H10161.4°120.0°
O30C28O29H150.0°0.1°
C11C14N18C15179.4°179.9°
C11C14N18C17179.3°179.9°
C11C14C15C100.1°0.6°
C11C14C15C16179.1°179.9°
C14C11C12H8179.3°180.0°
C11C14N18H220.7°0.1°
C24C25C26H2180.0°179.8°
C25C24C23H4179.6°180.0°
C24C25C26H13179.5°179.7°
C26C25C24H3179.9°179.8°
C25C26C27H14178.5°179.8°
O29C28C20N19142.7°179.9°
O29C28C20H1019.0°60.0°
C28C20N19H10123.5°120.0°
C28C20N19C467.7°92.8°
C28C20C21H568.6°65.1°
C28C20C21H651.7°55.0°
C20C28O29H15179.6°180.0°
C28C20N19H16170.6°87.1°
C20N19C4H16121.7°179.9°
C20N19C4N110.6°6.1°
C20N19C4C5166.9°173.8°
N19C20C21H548.9°54.9°
N19C20C21H6169.2°175.0°
C13C10C15C140.2°0.6°
C13C10C15C9177.9°179.7°
C13C10C15C16178.5°179.8°
C13C10C9C566.6°85.2°
C13C10C9C8113.7°94.8°
C10C13C12H8179.0°180.0°
C14N18C17H22180.0°180.0°
N18C14C15C10179.4°179.4°
N18C14C15C160.4°0.0°
C14N18C17C160.2°0.1°
N18C14C11H70.4°0.1°
C14N18C17H11179.8°180.0°
C15C14N18C170.1°0.0°
C14C15C10C16178.7°179.2°
C14C15C10C9178.1°179.7°
C14C15C16C170.5°0.0°
C15C14C11H7179.8°180.0°
C14C15C16H12179.5°180.0°
C15C14N18H22179.9°180.0°
N19C4N1C5177.6°179.9°
N19C4N1C2179.1°180.0°
N19C4C5C91.3°0.4°
N19C4C5C6178.6°180.0°
C4N19C20H1055.8°27.2°
N18C17C16C150.4°0.1°
N18C17C16H11180.0°180.0°
N18C17C16H12179.5°180.0°
C10C15C16C17179.4°179.3°
C15C10C9C5115.6°95.1°
C15C10C9C864.1°84.8°
C15C10C13H9179.2°179.7°
C10C15C16H120.6°0.8°
C9C10C15C160.6°0.6°
C10C9C5C40.1°0.3°
C10C9C5C8179.7°180.0°
C10C9C5C6179.8°180.0°
C10C9C8C310.7°0.1°
C10C9C8S7179.6°179.8°
C9C10C13H91.3°0.0°
C15C16C17H12180.0°180.0°
C15C16C17H11179.6°180.0°
N1C4C5C9178.7°179.7°
N1C4C5C61.2°0.1°
C4N1C2N30.3°0.0°
C4N1C2H1179.7°180.0°
N1C4N19H16132.2°174.0°
C5C4N1C21.5°0.1°
C4C5C9C6179.9°179.7°
C4C5C9C8179.8°179.7°
C4C5C6N30.2°0.1°
C4C5C6S7179.5°179.9°
C5C4N19H1645.2°6.1°
C16C17N18H22179.8°180.0°
N1C2N3H1180.0°180.0°
N1C2N3C61.1°0.0°
C5C9C8C31179.5°179.9°
C5C9C8S70.7°0.2°
C9C5C6N3179.9°179.8°
C9C5C6S70.6°0.2°
C8C9C5C60.1°0.0°
C9C8C31S7178.8°179.6°
C9C8C31C32144.0°89.6°
C9C8S7C60.9°0.3°
C9C8C31H1796.1°150.4°
C9C8C31H1824.2°30.4°
C5C6N3C21.3°0.0°
C5C6S7C80.8°0.3°
C5C6N3S7179.2°180.0°
C2N3C6S7179.4°180.0°
C8C31C32H17119.8°120.0°
C8C31C32H18119.8°120.0°
C31C8S7C6179.7°180.0°
C8C31H17H18120.5°120.0°
C8C31C32H19180.0°180.0°
C8C31C32H2060.0°60.0°
C8C31C32H2160.0°60.0°
S7C8C31C3234.7°90.0°
C8S7C6N3179.9°179.7°
S7C8C31H1785.1°30.0°
S7C8C31H18154.5°150.0°
C32C31H17H18120.6°120.0°
C31C32H19H20120.0°120.0°
C31C32H19H21120.0°120.0°
C31C32H20H21120.0°120.0°
C6N3C2H1178.9°180.0°
H2C25C24H30.1°0.0°
H2C25C26H130.6°0.1°
H3C24C23H40.4°0.1°
H5C21C20H10171.9°174.9°
H6C21C20H1067.8°65.1°
H7C11C12H80.8°0.2°
H8C12C13H91.1°0.0°
H10C20N19H1665.9°152.9°
H11C17C16H120.5°0.0°
H11C17N18H220.2°0.0°
H13C26C27H141.5°0.0°
H17C31C32H1960.2°60.1°
H17C31C32H20179.8°180.0°
H17C31C32H2159.8°60.0°
H18C31C32H1960.2°60.0°
H18C31C32H2059.8°60.0°
H18C31C32H21179.8°NaN°
H19C32H20H21120.0°120.0°

221051

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