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BMS

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C5C6doub1.39Å1.48ÅAromatic
C5C4sing1.39Å1.46ÅAromatic
C5N1sing1.39Å1.39Å
C6C7sing1.38Å1.46ÅAromatic
C6H6sing1.08Å1.10Å
C7C2doub1.40Å1.48ÅAromatic
C7H7sing1.08Å1.10Å
C2C3sing1.40Å1.51ÅAromatic
C2C1sing1.47Å1.51Å
C3C4doub1.38Å1.49ÅAromatic
C3H3sing1.08Å1.10Å
C4H4sing1.08Å1.10Å
C1O1sing1.35Å1.33Å
C1O2doub1.22Å1.33Å
O1HXTsing0.97Å0.95Å
N1C8sing1.35Å1.40Å
N1Hsing0.97Å1.02Å
C8C9sing1.48Å1.41Å
C8O3doub1.21Å1.28Å
C9C10doub1.39Å1.46ÅAromatic
C9C14sing1.40Å1.51ÅAromatic
C10C11sing1.39Å1.51ÅAromatic
C10H10sing1.08Å1.10Å
C11C12doub1.38Å1.55ÅAromatic
C11C15sing1.51Å1.56Å
C12C13sing1.39Å1.50ÅAromatic
C12C18sing1.51Å1.58Å
C13C14doub1.38Å1.44ÅAromatic
C13H13sing1.08Å1.10Å
C14H14sing1.08Å1.10Å
C15C16sing1.53Å1.42Å
C15C21sing1.51Å1.40Å
C15H15sing1.09Å1.12Å
C16C17sing1.53Å1.50Å
C16H161sing1.09Å1.11Å
C16H162sing1.09Å1.11Å
C17C18sing1.53Å1.61Å
C17H171sing1.09Å1.11Å
C17H172sing1.09Å1.11Å
C18C19sing1.53Å1.56Å
C18C20sing1.53Å1.56Å
C19H191sing1.09Å1.11Å
C19H192sing1.09Å1.11Å
C19H193sing1.09Å1.11Å
C20H201sing1.09Å1.11Å
C20H202sing1.09Å1.11Å
C20H203sing1.09Å1.11Å
C21C22doub1.39Å1.52ÅAromatic
C21C25sing1.37Å1.48ÅAromatic
C22N2sing1.31Å1.40ÅAromatic
C22H22sing1.08Å1.10Å
N2C23doub1.34Å1.41ÅAromatic
C23C24sing1.42Å1.61ÅAromatic
C23C26sing1.41Å1.45ÅAromatic
C24C25doub1.41Å1.42ÅAromatic
C24C29sing1.40Å1.43ÅAromatic
C25H25sing1.08Å1.10Å
C26C27doub1.36Å1.50ÅAromatic
C26H26sing1.08Å1.10Å
C27C28sing1.39Å1.56ÅAromatic
C27H27sing1.08Å1.10Å
C28C29doub1.36Å1.50ÅAromatic
C28H28sing1.08Å1.10Å
C29H29sing1.08Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C6C5C4118.7°120.2°
C6C5N1120.2°120.0°
C5C6C7121.6°120.1°
C5C6H6119.8°119.9°
C4C5N1121.1°119.9°
C5C4C3120.9°120.0°
C5C4H4118.4°120.0°
C5N1C8125.1°120.0°
C5N1H117.0°120.1°
C7C6H6118.6°120.0°
C6C7C2121.3°120.0°
C6C7H7118.5°120.0°
C2C7H7120.2°120.1°
C7C2C3117.4°119.8°
C7C2C1118.6°120.1°
C3C2C1124.0°120.1°
C2C3C4120.1°119.9°
C2C3H3120.4°120.0°
C2C1O1119.5°120.0°
C2C1O2117.2°120.0°
C4C3H3119.5°120.0°
C3C4H4120.7°120.0°
O1C1O2123.3°120.0°
C1O1HXT119.4°120.0°
C8N1H118.0°120.0°
N1C8C9116.8°120.0°
N1C8O3124.0°120.0°
C9C8O3119.2°120.0°
C8C9C10121.3°120.2°
C8C9C14118.6°120.3°
C10C9C14120.2°119.5°
C9C10C11119.8°120.4°
C9C10H10118.5°119.8°
C9C14C13121.6°119.6°
C9C14H14121.6°120.2°
C11C10H10121.7°119.8°
C10C11C12119.2°119.8°
C10C11C15123.9°117.6°
C12C11C15116.9°122.5°
C11C12C13118.7°119.9°
C11C12C18118.1°122.5°
C11C15C16121.3°110.6°
C11C15C21123.6°109.2°
C11C15H1516.5°109.3°
C13C12C18123.2°117.6°
C12C13C14120.6°120.8°
C12C13H13121.6°119.7°
C12C18C17113.2°110.6°
C12C18C19109.1°109.3°
C12C18C20111.2°109.2°
C14C13H13117.8°119.6°
C13C14H14116.7°120.2°
C16C15C21115.0°109.3°
C16C15H15137.8°109.2°
C15C16C17122.0°108.4°
C15C16H161107.7°109.7°
C15C16H162107.8°109.7°
C21C15H15107.2°109.2°
C15C21C22115.0°120.0°
C15C21C25125.4°120.0°
C17C16H161107.8°109.7°
C17C16H162107.8°109.7°
C16C17C18113.7°108.4°
C16C17H171110.7°109.7°
C16C17H172110.7°109.6°
H161C16H162102.1°109.7°
C18C17H171110.6°109.7°
C18C17H172110.6°109.7°
C17C18C19107.2°109.3°
C17C18C20104.7°109.2°
H171C17H17299.7°109.6°
C19C18C20111.4°109.2°
C18C19H191109.0°109.6°
C18C19H192112.4°109.5°
C18C19H193112.4°109.5°
C18C20H201111.2°109.4°
C18C20H202111.6°109.4°
C18C20H203111.6°109.5°
H191C19H192112.4°109.4°
H191C19H193112.4°109.5°
H192C19H19398.1°109.4°
H201C20H202111.5°109.5°
H201C20H203111.6°109.5°
H202C20H20398.7°109.5°
C22C21C25119.7°120.0°
C21C22N2122.6°121.7°
C21C22H22123.1°119.1°
C21C25C24118.1°118.1°
C21C25H25122.6°120.9°
N2C22H22114.4°119.1°
C22N2C23120.9°121.4°
N2C23C24118.3°119.8°
N2C23C26120.8°121.1°
C24C23C26120.9°119.0°
C23C24C25120.5°119.0°
C23C24C29121.6°119.6°
C23C26C27117.2°119.8°
C23C26H26119.9°120.1°
C25C24C29117.9°121.4°
C24C25H25119.3°121.0°
C24C29C28117.9°119.6°
C24C29H29118.8°120.2°
C27C26H26122.8°120.1°
C26C27C28121.6°121.1°
C26C27H27117.1°119.5°
C28C27H27121.3°119.5°
C27C28C29120.7°120.9°
C27C28H28121.7°119.6°
C29C28H28117.6°119.5°
C28C29H29123.3°120.2°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C6C5C4N1180.0°179.8°
C5C6C7H6179.9°180.0°
C5C6C7C20.2°0.0°
C5C6C7H7179.9°180.0°
C6C5C4C30.1°0.5°
C6C5C4H4179.9°180.0°
C6C5N1C859.4°33.6°
C6C5N1H120.6°146.4°
C4C5C6C70.0°0.2°
C4C5C6H6179.9°179.7°
C5C4C3C20.4°0.5°
C5C4C3H4180.0°179.5°
C5C4C3H3179.7°179.8°
C4C5N1C8120.6°146.2°
C4C5N1H59.4°33.9°
N1C5C6C7180.0°180.0°
N1C5C6H60.1°0.1°
N1C5C4C3179.9°179.7°
N1C5C4H40.1°0.2°
C5N1C8H180.0°180.0°
C5N1C8C9150.0°174.5°
C5N1C8O329.3°5.6°
C6C7C2H7180.0°179.9°
C6C7C2C30.4°0.0°
C6C7C2C1179.9°180.0°
H6C6C7C2179.8°180.0°
H6C6C7H70.2°0.0°
C7C2C3C1179.5°180.0°
C7C2C3C40.5°0.3°
C7C2C3H3179.5°180.0°
C7C2C1O1170.1°180.0°
C7C2C1O210.3°0.1°
H7C7C2C3179.6°180.0°
H7C7C2C10.1°0.1°
C2C3C4H3180.0°179.7°
C2C3C4H4179.6°180.0°
C3C2C1O19.4°0.1°
C3C2C1O2170.2°179.9°
C1C2C3C4180.0°179.7°
C1C2C3H30.0°0.0°
C2C1O1O2179.5°179.9°
C2C1O1HXT180.0°180.0°
H3C3C4H40.4°0.3°
O2C1O1HXT0.4°0.1°
N1C8C9O3179.4°179.9°
N1C8C9C100.9°179.9°
N1C8C9C14178.9°0.0°
HN1C8C930.0°5.5°
HN1C8O3150.7°174.4°
C8C9C10C14179.8°180.0°
C8C9C10C11179.5°179.9°
C8C9C10H100.5°0.0°
C8C9C14C13179.4°179.8°
C8C9C14H140.5°0.1°
O3C8C9C10179.8°0.0°
O3C8C9C140.4°179.9°
C9C10C11H10180.0°180.0°
C9C10C11C120.1°0.0°
C9C10C11C15179.9°179.8°
C10C9C14C130.4°0.2°
C10C9C14H14179.6°179.9°
C14C9C10C110.3°0.1°
C14C9C10H10179.7°179.9°
C9C14C13C120.1°0.2°
C9C14C13H14180.0°179.9°
C9C14C13H13179.9°179.9°
C10C11C12C15180.0°179.8°
C10C11C12C130.4°0.1°
C10C11C12C18179.7°179.6°
C10C11C15C16163.4°162.5°
C10C11C15C2116.7°42.2°
C10C11C15H1513.5°77.2°
H10C10C11C12179.9°179.9°
H10C10C11C150.1°0.3°
C11C12C13C18179.9°179.7°
C11C12C13C140.3°0.0°
C11C12C13H13179.7°179.9°
C12C11C15C1616.6°17.7°
C12C11C15C21163.3°138.0°
C12C11C15H15166.5°102.6°
C11C12C18C1728.9°17.7°
C11C12C18C1990.3°138.1°
C11C12C18C20146.5°102.5°
C15C11C12C13179.6°179.7°
C15C11C12C180.3°0.6°
C11C15C16C21179.9°120.3°
C11C15C16H151.3°120.3°
C11C15C21H151.0°119.4°
C11C15C16C170.0°51.1°
C11C15C16H161125.3°68.6°
C11C15C16H162125.2°170.8°
C11C15C21C2263.1°61.1°
C11C15C21C25116.9°119.2°
C12C13C14H13180.0°179.9°
C12C13C14H14180.0°179.9°
C13C12C18C17151.1°162.6°
C13C12C18C1989.6°42.2°
C13C12C18C2033.6°77.2°
C18C12C13C14179.7°179.7°
C18C12C13H130.2°0.4°
C12C18C17C1644.3°51.1°
C12C18C17C19120.3°120.3°
C12C18C17C20121.3°120.2°
C12C18C17H17181.0°170.9°
C12C18C17H172169.5°68.6°
C12C18C19C20123.1°119.4°
C12C18C19H191180.0°59.4°
C12C18C19H19254.7°60.6°
C12C18C19H19354.7°179.5°
C12C18C20H201180.0°59.5°
C12C18C20H20254.7°179.5°
C12C18C20H20354.7°60.5°
H13C13C14H140.0°0.0°
C16C15C21H15179.1°119.4°
C15C16C17H161125.3°119.7°
C15C16C17H162125.3°119.8°
C15C16H161H162113.3°120.6°
C15C16C17C1830.9°69.9°
C15C16C17H17194.3°170.3°
C15C16C17H172156.1°49.8°
C16C15C21C22116.8°60.0°
C16C15C21C2563.1°119.7°
C21C15C16C17179.9°171.3°
C21C15C16H16154.8°51.7°
C21C15C16H16254.7°69.0°
C15C21C22C25180.0°179.7°
C15C21C22N2180.0°180.0°
C15C21C22H220.0°0.0°
C15C21C25C24179.9°179.8°
C15C21C25H250.1°0.0°
H15C15C16C171.3°69.3°
H15C15C16H161123.9°171.1°
H15C15C16H162126.6°50.5°
H15C15C21C2264.0°179.5°
H15C15C21C25116.0°0.3°
C17C16H161H162113.3°120.5°
C16C17C18H171125.3°119.8°
C16C17C18H172125.3°119.7°
C16C17H171H172116.6°120.5°
C16C17C18C1976.0°171.5°
C16C17C18C20165.5°69.1°
H161C16C17C18156.2°49.8°
H161C16C17H17130.9°70.0°
H161C16C17H17278.6°169.5°
H162C16C17C1894.4°170.3°
H162C16C17H171140.4°50.5°
H162C16C17H17230.9°69.9°
C18C17H171H172116.5°120.5°
C17C18C19C20114.0°119.4°
C17C18C19H19157.1°179.5°
C17C18C19H19268.2°60.6°
C17C18C19H193177.6°59.4°
C17C18C20H20157.4°179.5°
C17C18C20H202177.3°59.5°
C17C18C20H20367.9°60.5°
H171C17C18C19158.7°68.7°
H171C17C18C2040.3°50.7°
H172C17C18C1949.2°51.8°
H172C17C18C2069.2°171.2°
C18C19H191H192125.2°120.0°
C18C19H191H193125.2°120.1°
C18C19H192H193118.3°120.0°
C19C18C20H20158.1°60.0°
C19C18C20H20267.1°60.0°
C19C18C20H203176.5°180.0°
C20C18C19H19156.9°60.0°
C20C18C19H192177.8°180.0°
C20C18C19H19368.3°60.0°
C18C20H201H202125.3°119.9°
C18C20H201H203125.3°120.0°
C18C20H202H203117.5°120.0°
H191C19H192H193118.3°119.9°
H201C20H202H203117.4°120.1°
C21C22N2H22180.0°180.0°
C21C22N2C230.4°0.0°
C22C21C25C240.1°0.4°
C22C21C25H25179.9°179.7°
C25C21C22N20.0°0.2°
C25C21C22H22180.0°179.7°
C21C25C24C230.2°0.4°
C21C25C24H25180.0°179.9°
C21C25C24C29180.0°179.7°
C22N2C23C240.7°0.0°
C22N2C23C26179.9°180.0°
H22C22N2C23179.6°180.0°
N2C23C24C26179.2°180.0°
N2C23C24C250.6°0.2°
N2C23C24C29179.6°179.9°
N2C23C26C27179.6°180.0°
N2C23C26H260.4°0.0°
C23C24C25C29179.8°179.8°
C23C24C25H25179.8°179.7°
C24C23C26C270.4°0.0°
C24C23C26H26179.6°180.0°
C23C24C29C280.2°0.1°
C23C24C29H29179.7°180.0°
C26C23C24C25179.8°179.8°
C26C23C24C290.3°0.1°
C23C26C27H26180.0°180.0°
C23C26C27C280.4°0.0°
C23C26C27H27179.6°180.0°
C25C24C29C28179.9°179.8°
C25C24C29H290.1°0.2°
C29C24C25H250.0°0.1°
C24C29C28C270.2°0.0°
C24C29C28H29180.0°179.9°
C24C29C28H28179.8°180.0°
C26C27C28H27180.0°180.0°
C26C27C28C290.3°0.0°
C26C27C28H28179.7°180.0°
H26C26C27C28179.6°180.0°
H26C26C27H270.4°0.0°
C27C28C29H28180.0°180.0°
C27C28C29H29179.7°180.0°
H27C27C28C29179.6°180.0°
H27C27C28H280.3°0.0°
H28C28C29H290.2°0.1°

222415

PDB entries from 2024-07-10

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