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AQO

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C1C2doub1.39Å1.43ÅAromatic
C1C12sing1.37Å1.41ÅAromatic
C1HC1sing1.08Å1.10Å
C2C3sing1.37Å1.42ÅAromatic
C2HC2sing1.08Å1.10Å
C3C4doub1.40Å1.43ÅAromatic
C3HC3sing1.08Å1.10Å
C4N5sing1.35Å1.40ÅAromatic
C4C11sing1.41Å1.45ÅAromatic
N5C6doub1.31Å1.31ÅAromatic
C6N7sing1.37Å1.40Å
C6N8sing1.36Å1.45ÅAromatic
N7H71sing0.97Å1.02Å
N7H72sing0.97Å1.02Å
N8C9sing1.35Å1.45ÅAromatic
N8H8sing0.97Å1.02Å
C9O10doub1.22Å1.24Å
C9C11sing1.47Å1.47ÅAromatic
C11C12doub1.39Å1.43ÅAromatic
C12H12sing1.08Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C2C1C12119.7°120.7°
C2C1HC1120.7°119.7°
C1C2C3120.5°121.0°
C1C2HC2120.1°119.5°
C12C1HC1119.6°119.6°
C1C12C11120.5°119.5°
C1C12H12119.1°120.3°
C3C2HC2119.3°119.5°
C2C3C4120.7°119.6°
C2C3HC3119.0°120.2°
C4C3HC3120.3°120.2°
C3C4N5119.6°121.6°
C3C4C11118.6°119.2°
N5C4C11121.8°119.2°
C4N5C6120.7°121.5°
C4C11C9118.6°118.2°
C4C11C12120.0°119.9°
N5C6N7122.4°118.4°
N5C6N8122.2°123.1°
N7C6N8115.4°118.5°
C6N7H71107.7°120.0°
C6N7H72122.4°120.0°
C6N8C9120.6°120.6°
C6N8H8119.6°119.7°
H71N7H72107.6°120.0°
C9N8H8119.8°119.7°
N8C9O10119.0°121.3°
N8C9C11116.1°117.5°
O10C9C11125.0°121.2°
C9C11C12121.4°121.9°
C11C12H12120.3°120.2°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C2C1C12HC1180.0°180.0°
C1C2C3HC2180.0°180.0°
C1C2C3C40.1°0.0°
C1C2C3HC3180.0°180.0°
C2C1C12C110.0°0.0°
C2C1C12H12180.0°180.0°
C12C1C2C30.0°0.0°
C12C1C2HC2180.0°180.0°
C1C12C11C40.0°0.0°
C1C12C11C9180.0°180.0°
C1C12C11H12180.0°180.0°
HC1C1C2C3180.0°180.0°
HC1C1C2HC20.0°0.0°
HC1C1C12C11180.0°180.0°
HC1C1C12H120.0°0.0°
C2C3C4HC3180.0°180.0°
C2C3C4N5179.8°180.0°
C2C3C4C110.1°0.0°
HC2C2C3C4179.9°180.0°
HC2C2C3HC30.1°0.0°
C3C4N5C11179.9°180.0°
C3C4N5C6180.0°180.0°
C3C4C11C9180.0°180.0°
C3C4C11C120.1°0.0°
HC3C3C4N50.2°0.0°
HC3C3C4C11179.9°180.0°
C4N5C6N7179.9°180.0°
C4N5C6N80.1°0.2°
N5C4C11C90.1°0.0°
N5C4C11C12179.8°180.0°
C11C4N5C60.1°0.0°
C4C11C9N80.1°0.3°
C4C11C9O10179.9°180.0°
C4C11C9C12180.0°180.0°
C4C11C12H12180.0°180.0°
N5C6N7N8179.9°179.8°
N5C6N7H7154.7°0.0°
N5C6N7H72180.0°179.7°
N5C6N8C90.0°0.5°
N5C6N8H8179.9°179.9°
C6N7H71H72133.7°179.7°
N7C6N8C9179.9°179.7°
N7C6N8H80.1°0.3°
N8C6N7H71125.4°179.8°
N8C6N7H720.1°0.5°
C6N8C9H8180.0°179.5°
C6N8C9O10180.0°179.8°
C6N8C9C110.1°0.5°
N8C9O10C11180.0°179.7°
N8C9C11C12179.8°179.8°
H8N8C9O100.1°0.3°
H8N8C9C11179.9°180.0°
O10C9C11C120.1°0.0°
C9C11C12H120.1°0.0°

222036

PDB entries from 2024-07-03

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