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AMR

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
N1C1doub1.33Å1.34ÅAromatic
N1C5sing1.31Å1.35ÅAromatic
C1C3sing1.47Å1.58Å
C1C2sing1.40Å1.40ÅAromatic
C3N5sing1.35Å1.40Å
C3O1doub1.22Å1.24Å
N5C6sing1.38Å1.30Å
N5HN5sing0.97Å1.02Å
C6N7sing1.37Å1.31Å
C6N6doub1.30Å1.30Å
N7HN71sing0.97Å1.02Å
N7HN72sing0.97Å1.02Å
N6HN6sing0.97Å1.02Å
C2N4sing1.38Å1.41Å
C2N3doub1.33Å1.35ÅAromatic
N4HN41sing0.97Å1.02Å
N4HN42sing0.97Å1.02Å
N3C4sing1.33Å1.36ÅAromatic
C4N2sing1.38Å1.42Å
C4C5doub1.40Å1.41ÅAromatic
N2HN21sing0.97Å1.02Å
N2HN22sing0.97Å1.02Å
C5CL1sing1.74Å1.74Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C1N1C5121.5°120.1°
N1C1C3117.1°120.1°
N1C1C2119.8°119.9°
N1C5C4119.3°120.2°
N1C5CL1118.0°119.9°
C3C1C2123.2°120.0°
C1C3N5116.8°120.0°
C1C3O1120.2°120.0°
C1C2N4122.2°120.2°
C1C2N3119.6°119.8°
N5C3O1123.0°120.0°
C3N5C6124.1°120.0°
C3N5HN5121.7°120.0°
C6N5HN5114.2°120.0°
N5C6N7122.5°120.0°
N5C6N6118.2°120.0°
N7C6N6119.3°120.0°
C6N7HN71122.5°120.0°
C6N7HN72107.5°120.0°
C6N6HN6108.7°120.0°
HN71N7HN72107.5°120.0°
N4C2N3118.2°120.0°
C2N4HN41122.2°120.1°
C2N4HN42107.7°119.9°
C2N3C4120.6°119.9°
HN41N4HN42107.7°120.0°
N3C4N2118.0°119.9°
N3C4C5119.3°120.1°
N2C4C5122.7°119.9°
C4N2HN21118.0°119.9°
C4N2HN22109.2°120.0°
C4C5CL1122.7°119.9°
HN21N2HN22109.2°120.1°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
N1C1C3C2179.8°179.7°
N1C1C3N59.5°6.2°
N1C1C3O1169.7°173.9°
N1C1C2N4179.9°180.0°
N1C1C2N30.1°0.6°
C1N1C5C40.0°0.1°
C1N1C5CL1179.9°180.0°
C5N1C1C3179.9°180.0°
C5N1C1C20.1°0.4°
N1C5C4N30.1°0.1°
N1C5C4N2180.0°180.0°
N1C5C4CL1179.9°179.9°
C1C3N5O1179.2°179.9°
C1C3N5C6173.1°174.1°
C1C3N5HN56.8°5.9°
C3C1C2N40.1°0.3°
C3C1C2N3179.9°179.8°
C2C1C3N5170.7°174.2°
C2C1C3O110.1°5.7°
C1C2N4N3180.0°179.4°
C1C2N4HN41180.0°174.9°
C1C2N4HN4254.7°5.1°
C1C2N3C40.1°0.6°
C3N5C6HN5180.0°180.0°
C3N5C6N70.6°5.3°
C3N5C6N6179.5°174.7°
O1C3N5C66.1°5.8°
O1C3N5HN5174.0°174.2°
N5C6N7N6179.9°180.0°
N5C6N7HN71180.0°174.4°
N5C6N7HN7254.8°6.0°
N5C6N6HN6157.8°5.0°
HN5N5C6N7179.4°174.7°
HN5N5C6N60.5°5.3°
C6N7HN71HN72125.2°179.7°
N7C6N6HN622.3°175.0°
N6C6N7HN710.1°5.6°
N6C6N7HN72125.1°174.0°
C2N4HN41HN42125.3°180.0°
N4C2N3C4179.9°180.0°
N3C2N4HN410.0°5.7°
N3C2N4HN42125.3°174.3°
C2N3C4N2179.9°179.7°
C2N3C4C50.0°0.3°
N3C4N2C5179.9°180.0°
N3C4N2HN21179.9°0.0°
N3C4N2HN2254.7°179.9°
N3C4C5CL1179.9°180.0°
C4N2HN21HN22125.4°179.9°
N2C4C5CL10.0°0.1°
C5C4N2HN210.0°179.9°
C5C4N2HN22125.4°0.1°

219140

PDB entries from 2024-05-01

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