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A1IQD

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
O1C1doub1.21Å1.25Å
C1O2sing1.35Å1.25Å
C1C2sing1.48Å1.50Å
C2C3doub1.40Å1.39ÅAromatic
C3C4sing1.38Å1.38ÅAromatic
C4C5doub1.39Å1.40ÅAromatic
C5C6sing1.48Å1.47Å
C6N1doub1.31Å1.33ÅAromatic
N1N2sing1.40Å1.37ÅAromatic
N2S1sing1.66Å1.70Å
S1O3doub1.42Å1.42Å
S1O4doub1.42Å1.42Å
S1C7sing1.76Å1.76Å
C7C8doub1.38Å1.39ÅAromatic
C8C9sing1.38Å1.38ÅAromatic
C9C10doub1.38Å1.37ÅAromatic
C10C11sing1.38Å1.37ÅAromatic
C11C12doub1.38Å1.39ÅAromatic
C12C13sing1.51Å1.50Å
C13F1sing1.40Å1.32Å
C13F2sing1.40Å1.32Å
C13F3sing1.40Å1.33Å
N2C14sing1.37Å1.40ÅAromatic
C14C15doub1.39Å1.39ÅAromatic
C15C16sing1.38Å1.38ÅAromatic
C16C17doub1.39Å1.40ÅAromatic
C17CL1sing1.74Å1.75Å
C17C18sing1.37Å1.38ÅAromatic
C18C19doub1.40Å1.40ÅAromatic
C5C20sing1.40Å1.41ÅAromatic
C20O5sing1.36Å1.36Å
O5C21sing1.43Å1.44Å
C21C22sing1.51Å1.50Å
C22C23doub1.38Å1.39ÅAromatic
C23C24sing1.38Å1.39ÅAromatic
C24C25doub1.38Å1.38ÅAromatic
C25C26sing1.38Å1.38ÅAromatic
C26C27doub1.38Å1.39ÅAromatic
C20C28doub1.38Å1.38ÅAromatic
C2C28sing1.40Å1.39ÅAromatic
C6C19sing1.47Å1.43ÅAromatic
C22C27sing1.38Å1.38ÅAromatic
C7C12sing1.38Å1.41ÅAromatic
C14C19sing1.41Å1.40ÅAromatic
C4H2sing1.08Å1.08Å
C3H1sing1.08Å1.08Å
C10H5sing1.08Å1.08Å
C11H6sing1.08Å1.08Å
C15H7sing1.08Å1.08Å
C16H8sing1.08Å1.08Å
C18H9sing1.08Å1.08Å
C21H10sing1.09Å1.10Å
C21H11sing1.09Å1.10Å
C23H12sing1.08Å1.08Å
C24H13sing1.08Å1.08Å
C25H14sing1.08Å1.08Å
C26H15sing1.08Å1.08Å
C27H16sing1.08Å1.08Å
C28H17sing1.08Å1.08Å
C8H3sing1.08Å1.08Å
C9H4sing1.08Å1.08Å
O2H18sing0.97Å0.95Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
O1C1O2124.1°120.0°
O1C1C2118.2°120.0°
O2C1C2117.7°120.0°
C1O2H18109.5°117.0°
C1C2C3120.5°120.0°
C1C2C28119.7°120.0°
C2C3C4120.0°120.1°
C3C2C28119.8°120.0°
C2C3H1120.0°120.0°
C3C4C5121.0°120.1°
C3C4H2119.5°119.9°
C4C3H1120.0°119.9°
C4C5C6118.7°120.0°
C4C5C20118.5°120.0°
C5C4H2119.5°120.0°
C5C6N1120.1°126.2°
C6C5C20122.6°120.0°
C5C6C19130.4°126.2°
C6N1N2108.2°110.0°
N1C6C19109.4°107.6°
N1N2S1120.6°125.4°
N1N2C14110.2°109.2°
N2S1O3104.4°106.4°
N2S1O4105.1°106.4°
N2S1C7108.4°107.2°
S1N2C14129.3°125.4°
O3S1O4121.0°123.1°
O3S1C7108.7°106.4°
O4S1C7108.6°106.4°
S1C7C8115.5°120.0°
S1C7C12125.0°120.0°
C7C8C9120.7°120.0°
C8C7C12119.4°120.0°
C7C8H3119.7°120.0°
C8C9C10120.2°120.0°
C9C8H3119.6°120.0°
C8C9H4119.9°120.0°
C9C10C11120.0°120.0°
C9C10H5120.0°120.0°
C10C9H4119.9°120.0°
C10C11C12121.5°120.0°
C11C10H5120.0°120.0°
C10C11H6119.2°120.0°
C11C12C13115.6°120.0°
C11C12C7118.3°120.0°
C12C11H6119.3°120.0°
C12C13F1113.0°109.5°
C12C13F2115.9°109.4°
C12C13F3111.6°109.5°
C13C12C7126.1°120.0°
F1C13F2106.7°109.5°
F1C13F3104.8°109.5°
F2C13F3103.9°109.5°
N2C14C15132.3°133.6°
N2C14C19106.0°107.0°
C14C15C16118.3°119.7°
C15C14C19121.7°119.4°
C14C15H7120.8°120.1°
C15C16C17120.1°120.6°
C16C15H7120.8°120.1°
C15C16H8120.0°119.7°
C16C17CL1118.0°119.7°
C16C17C18122.5°120.6°
C17C16H8120.0°119.7°
CL1C17C18119.5°119.7°
C17C18C19117.8°119.7°
C17C18H9121.1°120.1°
C18C19C6134.2°133.9°
C18C19C14119.5°119.9°
C19C18H9121.1°120.2°
C5C20O5118.4°120.0°
C5C20C28120.2°120.0°
C20O5C21118.8°117.0°
O5C20C28121.3°120.0°
O5C21C22109.6°109.5°
O5C21H10109.4°109.5°
O5C21H11109.4°109.4°
C21C22C23120.7°120.0°
C21C22C27120.5°120.0°
C22C21H10109.4°109.5°
C22C21H11109.5°109.5°
C22C23C24120.6°120.0°
C23C22C27118.7°120.0°
C22C23H12119.7°120.0°
C23C24C25120.2°120.0°
C24C23H12119.7°120.0°
C23C24H13119.9°120.0°
C24C25C26119.7°120.0°
C25C24H13119.9°120.0°
C24C25H14120.2°120.0°
C25C26C27120.2°120.0°
C26C25H14120.2°120.0°
C25C26H15119.9°120.0°
C26C27C22120.6°120.0°
C27C26H15119.9°120.0°
C26C27H16119.7°120.0°
C20C28C2120.5°119.9°
C20C28H17119.8°120.1°
C2C28H17119.8°120.0°
C6C19C14106.2°106.3°
C22C27H16119.7°120.0°
H10C21H11109.5°109.4°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
O1C1O2C2179.3°180.0°
O1C1C2C325.5°180.0°
O1C1C2C28154.2°0.0°
O1C1O2H180.0°0.0°
O2C1C2C3155.2°0.1°
O2C1C2C2825.1°180.0°
C1C2C3C28179.7°180.0°
C1C2C3C4179.8°180.0°
C1C2C28C20179.7°179.9°
C1C2C3H10.2°0.1°
C1C2C28H170.3°0.0°
C2C1O2H18179.3°180.0°
C2C3C4H1180.0°180.0°
C2C3C4C50.5°0.0°
C3C2C28C200.0°0.0°
C2C3C4H2179.5°179.7°
C3C2C28H17180.0°180.0°
C3C4C5H2180.0°179.7°
C3C4C5C6177.0°179.8°
C3C4C5C201.9°0.0°
C4C3C2C280.5°0.0°
C4C5C6C20174.9°179.8°
C4C5C6N142.6°133.1°
C4C5C20O5179.9°180.0°
C4C5C20C282.3°0.0°
C4C5C6C19132.2°46.6°
C5C4C3H1179.5°180.0°
C5C6N1C19175.9°179.8°
C5C6N1N2177.3°179.7°
C5C6C19C183.7°0.2°
C6C5C20O55.2°0.2°
C6C5C20C28177.2°179.7°
C5C6C19C14176.8°179.8°
C6C5C4H23.0°0.0°
C6N1N2S1178.5°180.0°
C6N1N2C140.9°0.0°
N1C6C19C18179.0°179.9°
N1C6C5C20142.5°46.6°
N1C6C19C141.5°0.0°
N1N2S1C14179.2°179.9°
N1N2S1O363.9°17.9°
N1N2S1O4167.8°150.8°
N1N2S1C751.8°95.6°
N1N2C14C15179.6°179.9°
N2N1C6C191.5°0.0°
N1N2C14C190.1°0.0°
N2S1O3O4117.9°123.0°
N2S1O3C7115.5°114.1°
N2S1O4C7115.9°114.1°
N2S1C7C8134.9°76.1°
S1N2C14C151.1°0.1°
N2S1C7C1248.0°103.7°
S1N2C14C19179.3°180.0°
O3S1O4C7126.6°122.9°
O3S1C7C822.1°170.3°
O3S1N2C14115.3°162.0°
O3S1C7C12160.8°9.9°
O4S1C7C8111.3°37.4°
O4S1N2C1413.0°29.1°
O4S1C7C1265.8°142.8°
S1C7C8C12177.3°179.7°
S1C7C8C9179.3°180.0°
S1C7C12C11178.8°179.7°
S1C7C12C131.8°0.2°
C7S1N2C14129.0°84.4°
S1C7C8H30.7°0.3°
C7C8C9H3180.0°179.6°
C7C8C9C101.2°0.6°
C8C7C12C111.8°0.1°
C8C7C12C13178.8°179.9°
C7C8C9H4178.8°180.0°
C8C9C10H4180.0°179.5°
C8C9C10C110.1°0.5°
C9C8C7C122.1°0.3°
C8C9C10H5179.9°179.7°
C9C10C11H5180.0°179.8°
C9C10C11C120.2°0.2°
C9C10C11H6179.8°179.8°
C10C9C8H3178.8°179.8°
C10C11C12H6180.0°179.9°
C10C11C12C13179.8°180.0°
C10C11C12C70.7°0.1°
C11C10C9H4180.0°180.0°
C11C12C13C7179.4°179.9°
C11C12C13F1123.6°4.2°
C11C12C13F2112.8°115.8°
C11C12C13F35.8°124.2°
C12C11C10H5179.8°180.0°
C12C13F1F2128.5°119.9°
C12C13F1F3121.7°120.0°
C12C13F2F3122.7°120.0°
C13C12C11H60.2°0.1°
F1C13F2F3110.4°120.0°
F1C13C12C757.0°175.7°
F2C13C12C766.6°64.4°
F3C13C12C7174.8°55.6°
N2C14C15C19179.5°179.9°
N2C14C15C16178.8°179.9°
N2C14C19C18179.5°179.9°
N2C14C19C60.9°0.0°
N2C14C15H71.2°0.1°
C14C15C16H7180.0°179.9°
C14C15C16C170.8°0.0°
C15C14C19C180.2°0.0°
C15C14C19C6179.4°179.9°
C14C15C16H8179.2°180.0°
C15C16C17H8180.0°180.0°
C15C16C17CL1179.6°180.0°
C15C16C17C180.4°0.1°
C16C15C14C190.7°0.0°
C16C17CL1C18180.0°179.9°
C16C17C18C190.1°0.1°
C17C16C15H7179.2°179.9°
C16C17C18H9179.9°180.0°
CL1C17C18C19179.9°180.0°
CL1C17C16H80.4°0.0°
CL1C17C18H90.1°0.1°
C17C18C19H9180.0°179.9°
C17C18C19C6179.7°180.0°
C17C18C19C140.2°0.1°
C18C17C16H8179.6°179.9°
C18C19C6C14179.5°179.9°
C5C20O5C28177.6°179.9°
C5C20O5C21168.2°179.9°
C5C20C28C21.4°0.0°
C20C5C6C1942.7°133.7°
C20C5C4H2178.1°179.7°
C5C20C28H17178.6°180.0°
C20O5C21C22156.5°180.0°
O5C20C28C2178.9°180.0°
C20O5C21H1083.5°59.9°
C20O5C21H1136.5°60.0°
O5C20C28H171.1°0.0°
O5C21C22H10120.0°120.1°
O5C21C22H11120.0°120.0°
O5C21C22C2379.7°90.0°
C21O5C20C289.4°0.0°
O5C21C22C27101.0°90.3°
O5C21H10H11119.9°120.0°
C21C22C23C27179.3°179.8°
C21C22C23C24179.9°180.0°
C21C22C27C26179.7°179.8°
C22C21H10H11120.0°120.0°
C21C22C23H120.1°0.0°
C21C22C27H160.3°0.1°
C22C23C24H12180.0°180.0°
C22C23C24C250.5°0.1°
C23C22C27C260.4°0.4°
C23C22C21H1040.3°150.0°
C23C22C21H11160.3°30.0°
C22C23C24H13179.5°180.0°
C23C22C27H16179.6°179.7°
C23C24C25H13180.0°179.9°
C23C24C25C260.2°0.1°
C24C23C22C270.6°0.2°
C23C24C25H14179.8°179.9°
C24C25C26H14180.0°179.8°
C24C25C26C270.0°0.2°
C25C24C23H12179.5°179.9°
C24C25C26H15179.9°179.9°
C25C26C27H15180.0°179.9°
C25C26C27C220.2°0.4°
C26C25C24H13179.8°180.0°
C25C26C27H16179.8°179.7°
C26C27C22H16180.0°179.9°
C27C26C25H14180.0°179.9°
C20C28C2H17180.0°180.0°
C28C2C3H1179.5°180.0°
C6C19C18H90.3°0.1°
C27C22C21H10139.0°29.8°
C27C22C21H1119.0°149.7°
C27C22C23H12179.4°179.7°
C22C27C26H15179.8°179.7°
C7C12C11H6179.3°180.0°
C12C7C8H3178.0°179.9°
C19C14C15H7179.3°180.0°
C14C19C18H9179.8°179.9°
H2C4C3H10.5°0.3°
H5C10C11H60.2°0.0°
H5C10C9H40.0°0.2°
H7C15C16H80.8°0.1°
H12C23C24H130.5°0.0°
H13C24C25H140.2°0.2°
H14C25C26H150.0°0.1°
H15C26C27H160.2°0.2°
H3C8C9H41.2°0.3°

246704

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