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IA

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CC2doub1.38Å1.60ÅAromatic
CC4sing1.38Å1.56ÅAromatic
CHsing1.08Å1.10Å
C1C3doub1.40Å1.45ÅAromatic
C1C5sing1.39Å1.39ÅAromatic
C1C6sing1.48Å1.38ÅAromatic
C2C3sing1.38Å1.53ÅAromatic
C2H2sing1.08Å1.10Å
C3H3sing1.08Å1.10Å
C4C5doub1.38Å1.45ÅAromatic
C4Ising2.09Å1.99Å
C5H5sing1.08Å1.10Å
C6N1sing1.37Å1.33ÅAromatic
C6N2doub1.31Å1.35ÅAromatic
C7C8doub1.41Å1.48ÅAromatic
C7C12sing1.38Å1.43ÅAromatic
C7N1sing1.38Å1.37ÅAromatic
C8C9sing1.40Å1.51ÅAromatic
C8N2sing1.35Å1.31ÅAromatic
C9C10doub1.36Å1.47ÅAromatic
C9H9sing1.08Å1.10Å
C10C11sing1.40Å1.49ÅAromatic
C10H10sing1.08Å1.10Å
C11C12doub1.39Å1.42ÅAromatic
C11C13sing1.48Å1.39ÅAromatic
C12H12sing1.08Å1.10Å
N1HN1sing0.97Å1.02Å
C13N3sing1.37Å1.30ÅAromatic
C13N4doub1.31Å1.40ÅAromatic
C14C15doub1.41Å1.44ÅAromatic
C14C19sing1.39Å1.37ÅAromatic
C14N3sing1.38Å1.36ÅAromatic
C15C16sing1.40Å1.53ÅAromatic
C15N4sing1.36Å1.33ÅAromatic
C16C17doub1.37Å1.50ÅAromatic
C16H16sing1.08Å1.10Å
C17C18sing1.39Å1.57ÅAromatic
C17H17sing1.08Å1.10Å
C18C19doub1.39Å1.48ÅAromatic
C18N6sing1.40Å1.48Å
C19H19sing1.08Å1.10Å
N3HN3sing0.97Å1.02Å
N6C20sing1.47Å1.55Å
N6C23sing1.47Å1.55Å
N7C21sing1.47Å1.55Å
N7C22sing1.47Å1.54Å
N7C24sing1.47Å1.55Å
N7HN7sing1.01Å1.02Å
C20C21sing1.53Å1.54Å
C20H201sing1.09Å1.11Å
C20H202sing1.09Å1.12Å
C21H211sing1.09Å1.12Å
C21H212sing1.09Å1.11Å
C22C23sing1.53Å1.54Å
C22H221sing1.09Å1.11Å
C22H222sing1.09Å1.11Å
C23H231sing1.09Å1.12Å
C23H232sing1.09Å1.12Å
C24H241sing1.09Å1.11Å
C24H242sing1.09Å1.11Å
C24H243sing1.09Å1.12Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C2CC4110.0°120.3°
C2CH125.9°119.9°
CC2C3121.8°120.2°
CC2H2121.4°119.9°
C4CH124.1°119.8°
CC4C5125.5°120.1°
CC4I109.7°120.0°
C3C1C5124.4°119.7°
C3C1C6112.0°120.1°
C1C3C2118.1°119.8°
C1C3H3118.7°120.0°
C5C1C6123.6°120.1°
C1C5C4120.2°119.9°
C1C5H5118.0°120.1°
C1C6N1125.4°125.1°
C1C6N2120.5°125.1°
C3C2H2116.8°119.9°
C2C3H3123.2°120.1°
C5C4I124.8°119.9°
C4C5H5121.8°120.0°
N1C6N2114.0°109.8°
C6N1C7106.4°107.1°
C6N1HN1125.7°126.5°
C6N2C8106.1°109.8°
C8C7C12120.4°120.0°
C8C7N1104.4°106.2°
C7C8C9122.9°119.6°
C7C8N2108.8°107.2°
C12C7N1135.2°133.8°
C7C12C11118.5°119.6°
C7C12H12121.0°120.2°
C7N1HN1127.9°126.4°
C9C8N2128.0°133.2°
C8C9C10114.3°120.1°
C8C9H9123.9°119.9°
C10C9H9121.8°119.9°
C9C10C11120.6°120.5°
C9C10H10118.9°119.8°
C11C10H10120.5°119.7°
C10C11C12123.3°120.2°
C10C11C13122.0°119.9°
C12C11C13114.7°119.9°
C11C12H12120.5°120.2°
C11C13N3130.6°125.1°
C11C13N4121.4°125.1°
N3C13N4107.9°109.8°
C13N3C14111.5°107.2°
C13N3HN3122.1°126.4°
C13N4C15108.2°109.6°
C15C14C19120.1°119.9°
C15C14N3104.3°106.2°
C14C15C16122.7°119.6°
C14C15N4107.2°107.2°
C19C14N3134.7°133.9°
C14C19C18125.8°119.7°
C14C19H19112.9°120.2°
C14N3HN3126.4°126.4°
C16C15N4130.0°133.3°
C15C16C17116.4°120.0°
C15C16H16122.6°120.0°
C17C16H16121.0°120.0°
C16C17C18119.4°120.7°
C16C17H17118.0°119.7°
C18C17H17122.6°119.7°
C17C18C19115.7°120.2°
C17C18N6122.5°119.9°
C19C18N6121.7°119.9°
C18C19H19121.4°120.1°
C18N6C20118.7°106.7°
C18N6C23122.9°106.7°
C20N6C2394.7°107.0°
N6C20C2198.4°109.7°
N6C20H201116.5°109.4°
N6C20H202116.5°109.4°
N6C23C22101.3°109.6°
N6C23H231115.3°109.5°
N6C23H232115.3°109.5°
C21N7C22103.5°109.3°
C21N7C24111.4°109.5°
C21N7HN7114.3°109.5°
N7C21C20110.6°109.5°
N7C21H211111.8°109.4°
N7C21H212111.8°109.5°
C22N7C24115.2°109.5°
C22N7HN7110.4°109.5°
N7C22C2397.8°109.5°
N7C22H221116.7°109.5°
N7C22H222116.7°109.5°
C24N7HN7102.4°109.6°
N7C24H241111.4°109.5°
N7C24H242111.5°109.5°
N7C24H243111.5°109.5°
C21C20H201116.5°109.5°
C21C20H202116.5°109.5°
C20C21H211111.7°109.5°
C20C21H212111.8°109.5°
H201C20H20293.8°109.4°
H211C21H21298.6°109.5°
C23C22H221116.7°109.4°
C23C22H222116.7°109.5°
C22C23H231115.3°109.4°
C22C23H232115.4°109.4°
H221C22H22293.7°109.4°
H231C23H23295.1°109.4°
H241C24H242111.6°109.4°
H241C24H243111.5°109.5°
H242C24H24398.8°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C2CC4H180.0°180.0°
CC2C3C10.3°0.1°
CC2C3H2180.0°179.9°
CC2C3H3179.6°179.9°
C2CC4C51.3°0.2°
C2CC4I178.8°180.0°
CC4C5C11.4°0.6°
C4CC2C30.8°0.1°
C4CC2H2179.3°179.9°
CC4C5I177.1°179.7°
CC4C5H5178.6°180.0°
HCC2C3179.3°180.0°
HCC2H20.7°0.1°
HCC4C5178.7°179.7°
HCC4I1.2°0.0°
C3C1C5C6179.9°179.7°
C1C3C2H3179.9°180.0°
C1C3C2H2179.7°179.9°
C3C1C5C40.8°0.6°
C3C1C5H5179.2°180.0°
C3C1C6N125.6°140.0°
C3C1C6N2156.6°40.0°
C5C1C3C20.3°0.2°
C5C1C3H3179.7°179.8°
C1C5C4H5180.0°179.4°
C1C5C4I178.5°179.7°
C5C1C6N1154.3°39.7°
C5C1C6N223.4°140.3°
C6C1C3C2179.8°179.9°
C6C1C3H30.3°0.1°
C6C1C5C4179.3°179.8°
C6C1C5H50.7°0.3°
C1C6N1N2177.9°180.0°
C1C6N1C7179.2°180.0°
C1C6N2C8176.5°180.0°
C1C6N1HN10.8°0.1°
H2C2C3H30.4°0.0°
IC4C5H51.5°0.3°
C6N1C7C80.6°0.1°
C6N1C7C12179.2°179.7°
C6N1C7HN1180.0°179.9°
N1C6N2C85.5°0.0°
C6N2C8C75.5°0.0°
N2C6N1C72.9°0.0°
C6N2C8C9179.2°180.0°
N2C6N1HN1177.1°180.0°
C8C7C12N1179.8°179.7°
C7C8C9N2172.9°180.0°
C7C8C9C101.2°0.0°
C7C8C9H9178.7°180.0°
C8C7C12C111.4°0.5°
C8C7C12H12178.6°179.7°
C8C7N1HN1179.4°180.0°
C12C7C8C91.8°0.2°
C12C7C8N2175.9°179.7°
C7C12C11C100.6°0.6°
C7C12C11H12180.0°179.8°
C7C12C11C13177.5°179.7°
C12C7N1HN10.8°0.2°
N1C7C8C9178.0°180.0°
N1C7C8N24.0°0.1°
N1C7C12C11178.4°179.8°
N1C7C12H121.7°0.0°
C8C9C10H9180.0°180.0°
C8C9C10C110.4°0.0°
C8C9C10H10179.6°179.9°
N2C8C9C10174.1°180.0°
N2C8C9H95.9°0.0°
C9C10C11H10180.0°179.9°
C9C10C11C120.2°0.3°
C9C10C11C13177.8°179.9°
H9C9C10C11179.5°180.0°
H9C9C10H100.4°0.1°
C10C11C12C13178.1°179.7°
C10C11C12H12179.3°179.6°
C10C11C13N3165.6°39.7°
C10C11C13N419.6°140.3°
H10C10C11C12179.9°179.8°
H10C10C11C132.2°0.0°
C12C11C13N312.5°140.0°
C12C11C13N4162.3°40.0°
C13C11C12H122.6°0.1°
C11C13N3N4175.3°180.0°
C11C13N3C14174.4°180.0°
C11C13N4C15179.0°180.0°
C11C13N3HN35.6°0.0°
C13N3C14C156.1°0.0°
C13N3C14C19174.9°179.7°
C13N3C14HN3180.0°180.0°
N3C13N4C155.1°0.0°
C13N4C15C148.7°0.0°
N4C13N3C141.0°0.0°
C13N4C15C16172.0°180.0°
N4C13N3HN3179.0°180.0°
C15C14C19N3167.4°179.7°
C14C15C16N4179.2°179.9°
C14C15C16C170.7°0.1°
C14C15C16H16179.3°180.0°
C15C14C19C180.3°0.5°
C15C14C19H19179.7°179.6°
C15C14N3HN3173.9°179.9°
C19C14C15C160.8°0.2°
C19C14C15N4179.9°179.8°
C14C19C18C170.3°0.5°
C14C19C18H19180.0°179.9°
C14C19C18N6175.6°179.8°
C19C14N3HN35.2°0.3°
N3C14C15C16171.6°180.0°
N3C14C15N49.1°0.0°
N3C14C19C18167.7°179.8°
N3C14C19H1912.3°0.1°
C15C16C17H16180.0°180.0°
C15C16C17C180.1°0.0°
C15C16C17H17179.9°180.0°
N4C15C16C17179.8°180.0°
N4C15C16H160.2°0.0°
C16C17C18H17180.0°180.0°
C16C17C18C190.4°0.3°
C16C17C18N6175.5°180.0°
H16C16C17C18179.9°180.0°
H16C16C17H170.1°0.0°
C17C18C19N6175.9°179.7°
C17C18C19H19179.7°179.6°
C17C18N6C20161.9°114.1°
C17C18N6C2380.3°0.0°
H17C17C18C19179.7°179.7°
H17C17C18N64.5°0.0°
C19C18N6C2022.4°66.2°
C19C18N6C2395.3°179.7°
N6C18C19H194.3°0.1°
C18N6C20C23131.7°113.9°
C18N6C20C21152.2°176.5°
C18N6C20H20126.9°56.4°
C18N6C20H20282.5°63.4°
C18N6C23C22141.3°176.5°
C18N6C23H23193.5°56.4°
C18N6C23H23215.9°63.5°
N6C20C21N770.4°61.4°
N6C20C21H201125.3°120.1°
N6C20C21H202125.3°120.0°
N6C20H201H202122.2°119.8°
N6C20C21H211164.4°58.5°
N6C20C21H21254.9°178.5°
C20N6C23C2289.9°62.5°
C20N6C23H23135.3°57.5°
C20N6C23H232144.7°177.4°
N6C23C22N783.4°61.5°
C23N6C20C2176.0°62.5°
C23N6C20H201158.7°57.6°
C23N6C20H20249.3°177.4°
N6C23C22H231125.2°120.1°
N6C23C22H232125.3°120.1°
N6C23C22H22141.8°178.5°
N6C23C22H222151.4°58.6°
N6C23H231H232121.1°119.9°
C21N7C22C24121.8°120.0°
C21N7C22HN7122.7°119.9°
C21N7C24HN7122.5°120.1°
N7C21C20H211125.2°119.9°
N7C21C20H212125.3°120.1°
N7C21C20H201164.3°58.6°
N7C21C20H20254.9°178.6°
N7C21H211H212117.8°120.0°
C21N7C22C2366.2°58.6°
C21N7C22H22159.0°178.6°
C21N7C22H222168.5°61.4°
C21N7C24H241180.0°180.0°
C21N7C24H24254.7°60.1°
C21N7C24H24354.8°59.9°
C22N7C24HN7119.9°120.1°
C22N7C21C2065.8°58.6°
C22N7C21H211169.0°61.4°
C22N7C21H21259.5°178.6°
N7C22C23H221125.2°120.0°
N7C22C23H222125.2°120.1°
N7C22H221H222122.5°120.0°
N7C22C23H23141.8°58.6°
N7C22C23H232151.3°178.4°
C22N7C24H24162.5°60.1°
C22N7C24H24262.8°179.9°
C22N7C24H243172.3°59.9°
C24N7C21C20169.8°178.5°
C24N7C21H21144.6°58.6°
C24N7C21H21264.9°61.4°
C24N7C22C23171.9°178.6°
C24N7C22H22162.8°61.5°
C24N7C22H22246.7°58.5°
N7C24H241H242125.3°120.0°
N7C24H241H243125.2°120.0°
N7C24H242H243117.4°120.0°
HN7N7C21C2054.4°61.4°
HN7N7C21H21170.8°178.7°
HN7N7C21H212179.6°58.7°
HN7N7C22C2356.5°61.3°
HN7N7C22H221178.3°58.7°
HN7N7C22H22268.8°178.7°
HN7N7C24H24157.4°60.0°
HN7N7C24H242177.2°60.0°
HN7N7C24H24367.8°180.0°
C21C20H201H202122.3°120.0°
C20C21H211H212117.7°120.0°
H201C20C21H21139.1°178.5°
H201C20C21H21270.4°61.4°
H202C20C21H21170.3°61.5°
H202C20C21H212179.8°58.5°
C23C22H221H222122.5°119.9°
C22C23H231H232121.2°119.9°
H221C22C23H231167.1°61.4°
H221C22C23H23283.4°58.4°
H222C22C23H23183.4°178.6°
H222C22C23H23226.1°61.5°
H241C24H242H243117.4°120.0°

218853

PDB entries from 2024-04-24

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