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XWR

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C01N03sing1.47Å1.47Å
C01C05sing1.54Å1.51Å
C02N03sing1.47Å1.48Å
C02C04sing1.54Å1.55Å
N03C11sing1.35Å1.39Å
C04C05sing1.56Å1.52Å
C04C08sing1.55Å1.54Å
C05C06sing1.54Å1.54Å
C06N07sing1.47Å1.47Å
N07C08sing1.48Å1.49Å
C11O12doub1.22Å1.25Å
C11O13sing1.35Å1.42Å
O13C14sing1.45Å1.50Å
C14C15sing1.51Å1.55Å
C15C16doub1.38Å1.39ÅAromatic
C15C20sing1.38Å1.35ÅAromatic
C16C17sing1.38Å1.42ÅAromatic
C17C18doub1.38Å1.36ÅAromatic
C17CL22sing1.74Å1.78Å
C18C19sing1.38Å1.37ÅAromatic
C19C20doub1.38Å1.41ÅAromatic
C19CL21sing1.74Å1.69Å
C01H1sing1.09Å1.10Å
C01H2sing1.09Å1.10Å
C02H3sing1.09Å1.10Å
C02H4sing1.09Å1.10Å
C04H5sing1.09Å1.10Å
C05H6sing1.09Å1.10Å
C06H7sing1.09Å1.10Å
C06H8sing1.09Å1.10Å
C16H9sing1.08Å1.08Å
C18H10sing1.08Å1.08Å
C20H11sing1.08Å1.08Å
N07H12sing1.01Å1.00Å
C08H14sing1.09Å1.10Å
C08H15sing1.09Å1.10Å
C14H16sing1.09Å1.10Å
C14H17sing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
N03C01C05105.0°107.9°
C01N03C02113.7°108.8°
C01N03C11117.1°125.6°
N03C01H1110.6°109.8°
N03C01H2110.6°109.8°
C01C05C04105.0°103.4°
C01C05C06105.8°109.0°
C05C01H1110.6°109.8°
C05C01H2110.6°109.8°
C01C05H6113.5°113.1°
N03C02C0499.8°105.6°
C02N03C11129.2°125.6°
N03C02H3111.8°110.2°
N03C02H4111.9°110.2°
C02C04C05106.8°102.2°
C02C04C08108.7°108.8°
C04C02H3111.9°110.2°
C04C02H4111.8°110.2°
C02C04H5113.2°113.8°
N03C11O12111.2°120.0°
N03C11O13122.2°120.0°
C05C04C08100.4°102.0°
C04C05C06105.4°103.3°
C05C04H5113.5°114.1°
C04C05H6113.3°113.3°
C04C08N07109.8°105.4°
C08C04H5113.2°114.6°
C04C08H14109.4°110.2°
C04C08H15109.4°110.2°
C05C06N07109.4°107.8°
C06C05H6113.0°113.8°
C05C06H7109.5°109.8°
C05C06H8109.5°109.8°
C06N07C08104.1°108.6°
N07C06H7109.5°109.8°
N07C06H8109.5°109.8°
C06N07H12110.8°111.0°
C08N07H12110.8°111.0°
N07C08H14109.4°110.3°
N07C08H15109.4°110.3°
O12C11O13126.5°120.0°
C11O13C14127.2°117.0°
O13C14C15111.3°109.5°
O13C14H16109.0°109.5°
O13C14H17109.0°109.4°
C14C15C16117.8°119.9°
C14C15C20121.5°120.0°
C15C14H16109.0°109.5°
C15C14H17109.0°109.5°
C16C15C20120.7°120.1°
C15C16C17120.5°119.9°
C15C16H9119.7°120.0°
C15C20C19115.0°120.0°
C15C20H11122.5°120.0°
C16C17C18121.5°120.0°
C16C17CL22117.6°120.0°
C17C16H9119.8°120.0°
C18C17CL22120.6°120.0°
C17C18C19113.4°120.0°
C17C18H10123.3°120.0°
C18C19C20128.5°119.9°
C18C19CL21110.9°120.0°
C19C18H10123.3°120.0°
C20C19CL21120.6°120.0°
C19C20H11122.5°120.0°
H1C01H2109.4°109.8°
H3C02H4109.4°110.3°
H7C06H8109.5°109.8°
H14C08H15109.5°110.3°
H16C14H17109.5°109.4°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
N03C01C05H1119.3°119.6°
N03C01C05H2119.3°119.6°
C01N03C02C11179.2°180.0°
C01N03C02C0423.7°23.6°
N03C01C05C0412.7°18.7°
N03C01C05C0698.5°128.1°
C01N03C11O124.5°0.1°
C01N03C11O13175.3°180.0°
N03C01H1H2122.0°120.7°
C01N03C02H394.7°142.6°
C01N03C02H4142.2°95.4°
N03C01C05H6137.0°104.2°
C05C01N03C027.6°2.7°
C01C05C04C0227.7°31.7°
C05C01N03C11173.1°177.2°
C01C05C04C06111.5°113.6°
C01C05C04H6124.4°122.8°
C01C05C04C08141.1°80.8°
C01C05C06H6124.8°127.3°
C01C05C06N07129.1°89.7°
C05C01H1H2122.1°120.8°
C01C05C04H597.7°155.1°
C01C05C06H7110.9°150.7°
C01C05C06H89.1°29.8°
N03C02C04H3118.4°119.0°
N03C02C04H4118.4°119.0°
N03C02C04C0530.7°34.3°
N03C02C04C08138.3°73.1°
C02N03C11O12176.3°180.0°
C02N03C11O133.9°0.0°
C02N03C01H1126.9°116.9°
C02N03C01H2111.7°122.4°
N03C02H3H4124.5°121.9°
N03C02C04H595.0°157.8°
C04C02N03C11157.1°156.4°
C02C04C05C08113.4°112.5°
C02C04C05H5125.5°123.3°
C02C04C08H5126.7°128.7°
C02C04C05C0683.8°145.4°
C02C04C08N0778.8°142.6°
C04C02H3H4124.5°121.9°
C02C04C05H6152.1°91.0°
C02C04C08H1441.2°23.6°
C02C04C08H15161.1°98.5°
N03C11O12O13179.8°180.0°
N03C11O13C14172.9°180.0°
C11N03C01H153.8°63.2°
C11N03C01H267.6°57.6°
C11N03C02H384.5°37.3°
C11N03C02H438.6°84.7°
C05C04C08H5121.4°123.8°
C04C05C06H6124.3°123.3°
C04C05C06N0718.1°19.7°
C05C04C08N0733.1°35.1°
C04C05C01H1106.6°138.3°
C04C05C01H2132.0°100.9°
C05C04C02H387.7°153.3°
C05C04C02H4149.1°84.7°
C04C05C06H7138.1°99.8°
C04C05C06H8101.8°139.3°
C05C04C08H14153.1°83.9°
C05C04C08H1587.0°154.0°
C08C04C05C0629.6°32.9°
C04C08N07C0622.5°23.8°
C04C08N07H14120.0°119.0°
C04C08N07H15120.0°118.9°
C08C04C02H319.9°45.9°
C08C04C02H4103.3°167.9°
C08C04C05H694.5°156.4°
C04C08N07H12141.7°98.6°
C04C08H14H15119.8°122.0°
C05C06N07H7120.0°119.6°
C05C06N07H8120.0°119.6°
C05C06N07C082.5°2.3°
C06C05C01H1142.2°112.3°
C06C05C01H220.8°8.5°
C06C05C04H5150.8°91.3°
C05C06H7H8120.1°120.9°
C05C06N07H12121.6°120.1°
C06N07C08H12119.2°122.3°
N07C06C05H6106.1°143.0°
N07C06H7H8120.0°120.8°
C06N07C08H14142.6°95.2°
C06N07C08H1597.5°142.7°
N07C08C04H5154.4°88.8°
C08N07C06H7117.6°121.8°
C08N07C06H8122.5°117.4°
N07C08H14H15119.9°122.1°
O12C11O13C146.9°0.0°
C11O13C14C15162.6°180.0°
C11O13C14H1677.1°60.0°
C11O13C14H1742.3°60.0°
O13C14C15H16120.3°120.0°
O13C14C15H17120.3°120.0°
O13C14C15C1633.1°90.0°
O13C14C15C20144.0°90.3°
O13C14H16H17119.2°120.0°
C14C15C16C20177.1°179.8°
C14C15C16C17177.0°179.8°
C14C15C20C19176.7°179.8°
C14C15C16H93.0°0.2°
C14C15C20H113.3°0.3°
C15C14H16H17119.2°120.0°
C15C16C17H9180.0°180.0°
C15C16C17C183.7°0.0°
C15C16C17CL22177.3°180.0°
C16C15C20C190.3°0.0°
C16C15C20H11179.7°180.0°
C16C15C14H16153.4°150.0°
C16C15C14H1787.1°30.0°
C20C15C16C170.1°0.0°
C15C20C19C184.4°0.0°
C15C20C19H11180.0°180.0°
C15C20C19CL21176.4°180.0°
C20C15C16H9179.9°180.0°
C20C15C14H1623.7°29.7°
C20C15C14H1795.7°149.7°
C16C17C18CL22173.4°180.0°
C16C17C18C196.7°0.1°
C16C17C18H10173.3°180.0°
C17C18C19H10180.0°179.9°
C17C18C19C207.6°0.1°
C17C18C19CL21173.2°180.0°
C18C17C16H9176.4°180.0°
CL22C17C18C19179.8°180.0°
CL22C17C16H92.7°0.0°
CL22C17C18H100.2°0.1°
C18C19C20CL21179.1°179.9°
C18C19C20H11175.6°179.9°
C20C19C18H10172.5°180.0°
CL21C19C18H106.8°0.1°
CL21C19C20H113.5°0.0°
H1C01C05H617.7°15.4°
H2C01C05H6103.7°136.2°
H3C02C04H5146.6°83.2°
H4C02C04H523.5°38.8°
H5C04C05H626.7°32.3°
H5C04C08H1485.5°152.2°
H5C04C08H1534.4°30.2°
H6C05C06H713.9°23.4°
H6C05C06H8133.9°97.4°
H7C06N07H121.6°0.5°
H8C06N07H12118.4°120.3°
H12N07C08H1498.3°142.5°
H12N07C08H1521.7°20.4°

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