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A1AJG

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
OCdoub1.21Å1.23Å
NCsing1.35Å1.35Å
C1Nsing1.40Å1.41Å
C1C2doub1.39Å1.41ÅAromatic
C2N1sing1.31Å1.34ÅAromatic
N1C3doub1.33Å1.34ÅAromatic
C3N2sing1.37Å1.35ÅAromatic
N2N3sing1.40Å1.37ÅAromatic
N3C4doub1.30Å1.32ÅAromatic
C4C5sing1.46Å1.42ÅAromatic
C3C5sing1.41Å1.41ÅAromatic
C5C6doub1.40Å1.39ÅAromatic
C6C1sing1.39Å1.40ÅAromatic
CC7sing1.48Å1.49Å
C7C8doub1.40Å1.39ÅAromatic
C8C9sing1.38Å1.38ÅAromatic
C9N4doub1.32Å1.34ÅAromatic
N4C10sing1.32Å1.34ÅAromatic
C10C11doub1.38Å1.39ÅAromatic
C7C11sing1.40Å1.39ÅAromatic
C11CLsing1.74Å1.75Å
C4H3sing1.08Å1.08Å
C6H4sing1.08Å1.08Å
C8H5sing1.08Å1.08Å
C10H7sing1.08Å1.08Å
C9H6sing1.08Å1.08Å
NH1sing0.97Å1.00Å
C2H2sing1.08Å1.08Å
N2Hsing0.97Å1.00Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
OCN124.5°120.0°
OCC7120.9°120.0°
CNC1127.9°120.0°
NCC7114.4°120.0°
CNH1116.0°120.0°
NC1C2122.4°120.3°
NC1C6119.4°120.3°
C1NH1116.0°119.9°
C1C2N1125.6°121.5°
C2C1C6118.2°119.4°
C1C2H2117.2°119.3°
C2N1C3113.8°121.7°
N1C2H2117.2°119.2°
N1C3N2126.5°133.4°
N1C3C5126.4°120.1°
C3N2N3111.2°109.2°
N2C3C5107.1°106.5°
C3N2H124.4°125.4°
N2N3C4106.3°110.1°
N3N2H124.4°125.4°
N3C4C5111.2°107.7°
N3C4H3124.4°126.1°
C4C5C3104.2°106.5°
C4C5C6137.6°134.1°
C5C4H3124.4°126.2°
C3C5C6118.1°119.4°
C5C6C1117.9°118.0°
C5C6H4121.0°121.0°
C1C6H4121.1°121.1°
CC7C8118.9°121.0°
CC7C11123.3°120.9°
C7C8C9118.7°119.0°
C8C7C11117.7°118.1°
C7C8H5120.6°120.5°
C8C9N4123.9°121.0°
C9C8H5120.7°120.5°
C8C9H6118.1°119.5°
C9N4C10117.1°122.1°
N4C9H6118.0°119.5°
N4C10C11123.0°120.9°
N4C10H7118.5°119.6°
C10C11C7119.5°118.9°
C10C11CL119.0°120.6°
C11C10H7118.5°119.5°
C7C11CL121.5°120.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
OCNC7175.4°180.0°
OCNC17.7°4.7°
OCC7C8128.2°179.9°
OCC7C1154.9°0.3°
OCNH1172.3°175.3°
CNC1H1180.0°180.0°
CNC1C245.1°145.0°
CNC1C6135.0°35.0°
NCC7C856.2°0.1°
NCC7C11120.6°179.7°
NC1C2C6179.9°180.0°
NC1C2N1178.6°180.0°
NC1C6C5179.8°180.0°
C1NCC7167.7°175.3°
NC1C6H40.2°0.0°
NC1C2H21.4°0.0°
C1C2N1H2180.0°180.0°
C1C2N1C30.7°0.0°
C2C1C6C50.1°0.0°
C2C1C6H4179.9°180.0°
C2C1NH1134.9°35.0°
C2N1C3N2177.6°180.0°
C2N1C3C51.1°0.1°
N1C2C1C61.3°0.0°
N1C3N2C5178.9°180.0°
N1C3N2N3179.5°179.9°
N1C3C5C4179.7°179.9°
N1C3C5C62.2°0.1°
C3N1C2H2179.3°180.0°
N1C3N2H0.5°0.1°
C3N2N3H180.0°180.0°
C3N2N3C40.1°0.0°
N2C3C5C40.8°0.0°
N2C3C5C6176.8°180.0°
N2N3C4C50.5°0.0°
N3N2C3C50.6°0.0°
N2N3C4H3179.5°180.0°
N3C4C5H3180.0°180.0°
N3C4C5C30.8°0.0°
N3C4C5C6176.0°180.0°
C4N3N2H180.0°180.0°
C4C5C3C6177.6°180.0°
C4C5C6C1177.9°180.0°
C4C5C6H42.1°0.0°
C3C5C6C11.4°0.0°
C3C5C4H3179.2°180.0°
C3C5C6H4178.6°180.0°
C5C3N2H179.4°180.0°
C5C6C1H4180.0°180.0°
C6C5C4H34.0°0.0°
C6C1NH145.1°145.0°
C6C1C2H2178.7°180.0°
CC7C8C11177.1°179.6°
CC7C8C9176.2°179.7°
CC7C11C10175.3°179.7°
CC7C11CL7.0°0.3°
CC7C8H53.8°0.4°
C7CNH112.4°4.7°
C7C8C9H5180.0°179.9°
C7C8C9N40.0°0.0°
C8C7C11C101.6°0.0°
C8C7C11CL176.0°179.9°
C7C8C9H6180.0°180.0°
C8C9N4H6180.0°180.0°
C8C9N4C100.2°0.1°
C9C8C7C110.9°0.1°
C9N4C10C110.6°0.1°
N4C9C8H5180.0°179.9°
C9N4C10H7179.4°180.0°
N4C10C11H7180.0°180.0°
N4C10C11C71.5°0.0°
N4C10C11CL176.2°180.0°
C10N4C9H6179.8°180.0°
C10C11C7CL177.6°180.0°
C11C7C8H5179.1°180.0°
C7C11C10H7178.5°180.0°
CLC11C10H73.8°0.0°
H5C8C9H60.0°0.1°

222036

PDB entries from 2024-07-03

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