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98B

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
NCsing1.47Å1.45Å
CC7sing1.53Å1.53Å
CC1sing1.51Å1.50Å
C2C1doub1.38Å1.39ÅAromatic
C2C3sing1.38Å1.40ÅAromatic
C1C6sing1.38Å1.40ÅAromatic
C3C4doub1.38Å1.40ÅAromatic
C6C5doub1.38Å1.40ÅAromatic
C4C5sing1.38Å1.38ÅAromatic
NH1sing1.01Å1.00Å
NH2sing1.01Å1.00Å
CH4sing1.09Å1.10Å
C7H5sing1.09Å1.10Å
C7H6sing1.09Å1.10Å
C7H7sing1.09Å1.10Å
C2H8sing1.08Å1.08Å
C3H9sing1.08Å1.08Å
C4H10sing1.08Å1.08Å
C5H11sing1.08Å1.08Å
C6H12sing1.08Å1.08Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
NCC7111.1°109.4°
NCC1111.8°109.4°
CNH1109.5°111.0°
CNH2109.5°111.0°
NCH4107.4°109.5°
C7CC1112.9°109.5°
C7CH4106.4°109.5°
CC7H5109.5°109.5°
CC7H6109.4°109.5°
CC7H7109.5°109.5°
CC1C2119.5°120.1°
CC1C6121.5°120.0°
C1CH4106.8°109.5°
C1C2C3119.7°120.0°
C2C1C6118.9°120.0°
C1C2H8120.2°119.9°
C2C3C4121.0°120.0°
C3C2H8120.1°120.0°
C2C3H9119.5°120.0°
C1C6C5121.3°120.0°
C1C6H12119.4°120.0°
C3C4C5119.2°120.0°
C4C3H9119.5°120.0°
C3C4H10120.4°120.0°
C6C5C4119.9°120.0°
C6C5H11120.0°120.0°
C5C6H12119.4°120.0°
C5C4H10120.4°120.0°
C4C5H11120.1°120.0°
H1NH2109.4°111.0°
H5C7H6109.5°109.5°
H5C7H7109.4°109.5°
H6C7H7109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
NCC7C1126.6°120.0°
NCC7H4116.6°120.0°
NCC1H4117.2°120.0°
NCC1C237.3°39.7°
NCC1C6145.6°140.0°
CNH1H2120.0°124.0°
NCC7H5180.0°60.0°
NCC7H660.0°180.0°
NCC7H760.0°60.0°
C7CC1H4116.6°120.1°
C7CC1C2163.4°80.2°
C7CC1C619.4°100.0°
C7CNH1180.0°176.0°
C7CNH260.0°60.0°
CC7H5H6120.0°120.0°
CC7H5H7120.0°120.0°
CC7H6H7120.0°120.0°
CC1C2C6177.2°179.7°
CC1C2C3178.1°180.0°
CC1C6C5177.7°179.8°
C1CNH152.9°64.0°
C1CNH267.1°60.0°
C1CC7H553.4°60.0°
C1CC7H6173.5°60.0°
C1CC7H766.5°180.0°
CC1C2H81.9°0.0°
CC1C6H122.3°0.0°
C1C2C3H8180.0°180.0°
C1C2C3C40.7°0.0°
C2C1C6C50.5°0.5°
C2C1CH479.9°159.7°
C1C2C3H9179.3°179.9°
C2C1C6H12179.5°179.7°
C3C2C1C60.9°0.3°
C2C3C4H9180.0°180.0°
C2C3C4C50.2°0.0°
C2C3C4H10179.8°179.9°
C1C6C5H12180.0°179.8°
C1C6C5C40.0°0.4°
C6C1CH497.2°20.0°
C6C1C2H8179.2°179.7°
C1C6C5H11180.0°179.7°
C3C4C5C60.1°0.2°
C3C4C5H10180.0°179.9°
C4C3C2H8179.3°179.9°
C3C4C5H11179.9°179.9°
C6C5C4H11180.0°179.9°
C6C5C4H10179.9°179.9°
C5C4C3H9179.8°180.0°
C4C5C6H12180.0°179.8°
H1NCH464.0°56.0°
H2NCH4176.0°180.0°
H4CC7H563.4°180.0°
H4CC7H656.6°60.0°
H4CC7H7176.6°60.0°
H5C7H6H7120.0°120.0°
H8C2C3H90.7°0.1°
H9C3C4H100.2°0.1°
H10C4C5H110.2°0.0°
H11C5C6H120.0°0.1°

225399

PDB entries from 2024-09-25

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