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A1JB0

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
OSdoub1.42Å1.43Å
CSsing1.76Å1.76Å
CC1doub1.38Å1.39ÅAromatic
C1C2sing1.38Å1.38ÅAromatic
C2C3doub1.39Å1.39ÅAromatic
O1C3sing1.36Å1.36Å
C3C4sing1.39Å1.40ÅAromatic
O2C4sing1.36Å1.36Å
C4C5doub1.39Å1.39ÅAromatic
C5Csing1.38Å1.39ÅAromatic
NSsing1.66Å1.64Å
NC6sing1.47Å1.48Å
C6C7sing1.53Å1.52Å
C7N1sing1.47Å1.48Å
S1N1sing1.66Å1.64Å
C8S1sing1.76Å1.77Å
C8C9doub1.36Å1.39ÅAromatic
C9C10sing1.40Å1.38ÅAromatic
C10C11doub1.37Å1.39ÅAromatic
N2C11sing1.39Å1.41Å
N2C12sing1.47Å1.46Å
C12C13sing1.53Å1.53Å
C13C14sing1.53Å1.53Å
C14N2sing1.47Å1.46Å
C11C15sing1.46Å1.42ÅAromatic
C15N3doub1.31Å1.36ÅAromatic
N3O3sing1.21Å1.33ÅAromatic
O3N4sing1.21Å1.34ÅAromatic
N4C16doub1.31Å1.36ÅAromatic
C15C16sing1.48Å1.42ÅAromatic
C16C8sing1.41Å1.41ÅAromatic
O4S1doub1.42Å1.43Å
O5S1doub1.42Å1.43Å
N1C17sing1.47Å1.48Å
C17C18sing1.53Å1.53Å
C18Nsing1.47Å1.48Å
SO6doub1.42Å1.43Å
C9H9sing1.08Å1.08Å
C1Hsing1.08Å1.08Å
C2H1sing1.08Å1.08Å
C7H8sing1.09Å1.10Å
C7H7sing1.09Å1.10Å
O1H2sing0.97Å0.95Å
C5H4sing1.08Å1.08Å
C6H5sing1.09Å1.10Å
C6H6sing1.09Å1.10Å
O2H3sing0.97Å0.95Å
C18H20sing1.09Å1.10Å
C18H19sing1.09Å1.10Å
C17H17sing1.09Å1.10Å
C17H18sing1.09Å1.10Å
C10H10sing1.08Å1.08Å
C14H16sing1.09Å1.10Å
C14H15sing1.09Å1.10Å
C13H13sing1.09Å1.10Å
C13H14sing1.09Å1.10Å
C12H11sing1.09Å1.10Å
C12H12sing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
OSC107.9°106.4°
OSN106.7°106.4°
OSO6119.6°123.1°
SCC1119.8°119.9°
SCC5119.0°119.9°
CSN106.9°107.2°
CSO6108.3°106.4°
CC1C2119.3°120.2°
C1CC5121.2°120.1°
CC1H120.3°119.9°
C1C2C3120.5°120.0°
C2C1H120.4°119.9°
C1C2H1119.8°120.0°
C2C3O1118.8°120.0°
C2C3C4119.6°119.9°
C3C2H1119.8°120.0°
O1C3C4121.6°120.1°
C3O1H2109.5°114.0°
C3C4O2120.9°120.1°
C3C4C5120.0°119.8°
O2C4C5119.1°120.1°
C4O2H3109.5°114.0°
C4C5C119.4°120.0°
C4C5H4120.3°120.0°
CC5H4120.3°120.0°
SNC6117.8°120.6°
SNC18117.4°120.6°
NSO6106.9°106.4°
NC6C7109.0°108.6°
C6NC18112.0°118.9°
NC6H5109.6°109.6°
NC6H6109.6°109.8°
C6C7N1109.2°108.7°
C6C7H8109.5°109.6°
C6C7H7109.5°109.8°
C7C6H5109.6°109.6°
C7C6H6109.6°109.6°
C7N1S1116.6°120.6°
C7N1C17112.9°118.8°
N1C7H8109.6°109.6°
N1C7H7109.6°109.6°
N1S1C8105.5°107.2°
N1S1O4107.3°106.5°
N1S1O5107.2°106.4°
S1N1C17116.9°120.6°
S1C8C9117.0°120.0°
S1C8C16122.0°120.0°
C8S1O4108.4°106.4°
C8S1O5107.7°106.4°
C8C9C10120.5°122.7°
C9C8C16121.0°120.1°
C8C9H9119.8°118.6°
C9C10C11121.2°121.8°
C10C9H9119.7°118.7°
C9C10H10119.4°119.1°
C10C11N2121.4°120.7°
C10C11C15118.5°118.6°
C11C10H10119.4°119.1°
C11N2C12129.5°111.0°
C11N2C14128.1°111.0°
N2C11C15120.0°120.7°
N2C12C1388.0°88.0°
C12N2C1494.0°87.8°
N2C12H11114.5°113.5°
N2C12H12114.5°113.4°
C12C13C1488.6°83.6°
C12C13H13114.4°114.2°
C12C13H14114.4°114.4°
C13C12H11114.5°113.5°
C13C12H12114.6°113.4°
C13C14N288.0°87.9°
C13C14H16114.5°113.5°
C13C14H15114.5°113.5°
C14C13H13114.4°114.1°
C14C13H14114.4°114.2°
N2C14H16114.6°113.5°
N2C14H15114.6°113.5°
C11C15N3133.2°138.9°
C11C15C16120.9°118.2°
C15N3O3108.2°109.1°
N3C15C16105.8°102.9°
N3O3N4111.5°116.2°
O3N4C16106.8°109.1°
N4C16C15107.7°102.6°
N4C16C8134.5°138.8°
C15C16C8117.8°118.6°
O4S1O5120.0°123.1°
N1C17C18109.9°108.7°
N1C17H17109.4°109.5°
N1C17H18109.4°109.7°
C17C18N109.5°108.6°
C17C18H20109.5°109.5°
C17C18H19109.4°109.8°
C18C17H17109.4°109.6°
C18C17H18109.4°109.6°
NC18H20109.4°109.5°
NC18H19109.5°109.6°
H8C7H7109.4°109.6°
H5C6H6109.4°109.6°
H20C18H19109.5°109.7°
H17C17H18109.5°109.7°
H16C14H15109.5°112.7°
H13C13H14109.5°113.2°
H11C12H12109.5°112.8°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
OSCN114.4°113.5°
OSCO6130.8°132.9°
OSCC1145.9°155.9°
OSCC535.3°23.6°
OSNO6129.0°132.9°
OSNC610.6°156.5°
OSNC18149.3°23.6°
SCC1C5178.9°179.5°
SCC1C2178.5°180.0°
SCC5C4178.2°180.0°
CSNO6115.7°113.6°
CSNC6125.9°90.0°
CSNC1895.5°89.9°
SCC1H1.5°0.2°
SCC5H41.8°0.2°
CC1C2H180.0°179.7°
CC1C2C30.1°0.3°
C1CC5C40.7°0.5°
C1CSN99.7°90.5°
C1CSO615.1°23.0°
CC1C2H1180.0°179.7°
C1CC5H4179.4°179.7°
C1C2C3H1180.0°180.0°
C1C2C3O1178.9°180.0°
C1C2C3C40.2°0.0°
C2C1CC50.4°0.6°
C2C3O1C4178.7°180.0°
C2C3C4O2179.2°180.0°
C2C3C4C50.1°0.0°
C3C2C1H179.9°180.0°
C2C3O1H2180.0°90.0°
O1C3C4O20.5°0.0°
O1C3C4C5178.6°180.0°
O1C3C2H11.1°0.0°
C3C4O2C5179.1°180.0°
C3C4C5C0.5°0.2°
C4C3C2H1179.8°180.0°
C4C3O1H21.3°90.0°
C3C4C5H4179.5°180.0°
C3C4O2H3180.0°90.0°
O2C4C5C179.6°179.8°
O2C4C5H40.4°0.0°
C4C5CH4180.0°179.7°
C5C4O2H30.9°90.0°
C5CSN79.2°90.0°
C5CSO6166.1°156.5°
C5CC1H179.6°179.7°
SNC6C18140.7°179.9°
SNC6C7158.9°124.7°
SNC18C17160.7°124.8°
SNC6H539.0°115.6°
SNC6H681.1°4.9°
SNC18H2040.7°115.6°
SNC18H1979.3°4.8°
NC6C7H5119.9°119.7°
NC6C7H6119.9°120.0°
NC6C7N158.1°49.4°
C6NC18C1758.4°55.2°
C6NSO6118.4°23.6°
NC6C7H861.8°169.1°
NC6C7H7178.1°70.4°
NC6H5H6120.2°120.6°
C6NC18H20178.4°64.5°
C6NC18H1961.5°175.1°
C6C7N1H8120.0°119.7°
C6C7N1H7120.0°120.0°
C6C7N1S1162.5°125.0°
C6C7N1C1757.9°55.2°
C7C6NC1860.4°55.2°
C6C7H8H7120.1°120.5°
C7C6H5H6120.2°120.3°
C7N1S1C17138.0°179.8°
C7N1S1C8104.5°89.7°
C7N1S1O410.8°156.7°
C7N1S1O5140.9°23.8°
C7N1C17C1856.0°55.2°
N1C7H8H7120.1°120.3°
N1C7C6H5178.1°70.3°
N1C7C6H661.8°169.4°
C7N1C17H1764.0°64.5°
C7N1C17H18176.1°175.0°
N1S1C8O4114.6°113.6°
N1S1C8O5114.2°113.5°
N1S1C8C994.4°115.0°
N1S1C8C1683.4°64.9°
N1S1O4O5122.4°123.0°
S1N1C17C18164.5°125.1°
S1N1C7H877.5°5.3°
S1N1C7H742.5°115.0°
S1N1C17H1775.5°115.2°
S1N1C17H1844.4°5.2°
S1C8C9C16177.8°179.9°
S1C8C9C10178.1°180.0°
S1C8C16N40.1°0.0°
S1C8C16C15178.1°180.0°
C8S1O4O5124.2°122.9°
C8S1N1C17117.5°90.1°
S1C8C9H91.9°0.0°
C8C9C10H9180.0°180.0°
C8C9C10C110.7°0.0°
C9C8C16N4177.8°179.9°
C9C8C16C150.3°0.1°
C9C8S1O420.2°131.4°
C9C8S1O5151.4°1.5°
C8C9C10H10179.3°179.9°
C9C10C11H10180.0°179.9°
C9C10C11N2174.8°180.0°
C9C10C11C151.5°0.0°
C10C9C8C160.3°0.1°
C10C11N2C15176.2°180.0°
C10C11N2C12165.3°54.1°
C10C11N2C1425.5°41.8°
C10C11C15N3177.1°179.9°
C10C11C15C161.4°0.0°
C11C10C9H9179.3°180.0°
C11N2C12C14149.4°111.7°
C11N2C12C13140.2°138.7°
C11N2C14C13140.8°138.7°
N2C11C15N36.6°0.1°
N2C11C15C16174.9°180.0°
N2C11C10H105.2°0.1°
C11N2C14H16103.1°23.9°
C11N2C14H1524.6°106.5°
C11N2C12H11103.7°106.5°
C11N2C12H1224.0°24.0°
N2C12C13H11116.1°114.8°
N2C12C13H12116.2°114.7°
C12N2C14C139.3°27.0°
C12N2C11C1510.9°125.9°
C12N2C14H16106.9°87.8°
C12N2C14H15125.4°141.8°
N2C12C13H13125.1°139.6°
N2C12C13H14107.4°87.7°
N2C12H11H12130.2°130.8°
C12C13C14H13116.3°113.7°
C12C13C14H14116.3°113.9°
C12C13C14H16107.4°88.8°
C12C13C14H15125.0°140.8°
C12C13H13H14129.9°133.3°
C13C12H11H12130.2°130.8°
C13C14N2H16116.2°114.8°
C13C14N2H15116.1°114.8°
C13C14H16H15130.2°130.9°
C14C13H13H14129.9°132.9°
C14C13C12H11107.3°140.8°
C14C13C12H12125.0°88.7°
C14N2C11C15150.7°138.1°
N2C14H16H15130.3°130.7°
N2C14C13H13125.1°139.7°
N2C14C13H14107.5°87.8°
C14N2C12H11106.9°141.8°
C14N2C12H12125.4°87.7°
C11C15N3C16178.7°179.9°
C11C15N3O3178.8°179.9°
C11C15C16N4179.1°180.0°
C11C15C16C80.5°0.0°
C15C11C10H10178.5°179.9°
C15N3O3N40.1°0.0°
N3C15C16N40.2°0.0°
N3C15C16C8178.4°180.0°
N3O3N4C160.3°0.0°
O3N3C15C160.1°0.0°
O3N4C16C150.3°0.0°
O3N4C16C8178.0°180.0°
N4C16C15C8178.6°180.0°
C16C8S1O4162.0°48.7°
C16C8S1O530.8°178.4°
C16C8C9H9179.7°179.9°
O4S1N1C17127.1°23.5°
O5S1N1C172.9°156.4°
N1C17C18H17120.1°119.7°
N1C17C18H18120.0°119.8°
N1C17C18N54.6°49.3°
C17N1C7H862.1°174.9°
C17N1C7H7177.9°64.8°
N1C17C18H20174.6°70.3°
N1C17C18H1965.4°169.2°
N1C17H17H18119.8°120.4°
C17C18NH20120.0°119.6°
C17C18NH19120.0°120.0°
C17C18H20H19120.0°120.5°
C18C17H17H18119.8°120.5°
C18NSO620.2°156.5°
C18NC6H5179.7°64.5°
C18NC6H659.6°175.0°
NC18H20H19120.0°120.4°
NC18C17H1765.5°70.3°
NC18C17H18174.6°169.2°
H9C9C10H100.7°0.1°
HC1C2H10.1°0.0°
H8C7C6H558.1°49.4°
H8C7C6H6178.2°70.9°
H7C7C6H561.9°169.8°
H7C7C6H658.2°49.5°
H20C18C17H1754.5°170.0°
H20C18C17H1865.4°49.5°
H19C18C17H17174.5°49.6°
H19C18C17H1854.6°70.9°
H16C14C13H138.9°24.9°
H16C14C13H14136.4°157.4°
H15C14C13H13118.8°105.5°
H15C14C13H148.7°26.9°
H13C13C12H118.9°105.6°
H13C13C12H12118.8°24.9°
H14C13C12H11136.4°27.2°
H14C13C12H128.7°157.6°

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