AMR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C1 | doub | 1.33Å | 1.34Å | Aromatic |
N1 | C5 | sing | 1.31Å | 1.35Å | Aromatic |
C1 | C3 | sing | 1.47Å | 1.58Å | |
C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
C3 | N5 | sing | 1.35Å | 1.40Å | |
C3 | O1 | doub | 1.22Å | 1.24Å | |
N5 | C6 | sing | 1.38Å | 1.30Å | |
N5 | HN5 | sing | 0.97Å | 1.02Å | |
C6 | N7 | sing | 1.37Å | 1.31Å | |
C6 | N6 | doub | 1.30Å | 1.30Å | |
N7 | HN71 | sing | 0.97Å | 1.02Å | |
N7 | HN72 | sing | 0.97Å | 1.02Å | |
N6 | HN6 | sing | 0.97Å | 1.02Å | |
C2 | N4 | sing | 1.38Å | 1.41Å | |
C2 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
N4 | HN41 | sing | 0.97Å | 1.02Å | |
N4 | HN42 | sing | 0.97Å | 1.02Å | |
N3 | C4 | sing | 1.33Å | 1.36Å | Aromatic |
C4 | N2 | sing | 1.38Å | 1.42Å | |
C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
N2 | HN21 | sing | 0.97Å | 1.02Å | |
N2 | HN22 | sing | 0.97Å | 1.02Å | |
C5 | CL1 | sing | 1.74Å | 1.74Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | N1 | C5 | 121.5° | 120.1° |
N1 | C1 | C3 | 117.1° | 120.1° |
N1 | C1 | C2 | 119.8° | 119.9° |
N1 | C5 | C4 | 119.3° | 120.2° |
N1 | C5 | CL1 | 118.0° | 119.9° |
C3 | C1 | C2 | 123.2° | 120.0° |
C1 | C3 | N5 | 116.8° | 120.0° |
C1 | C3 | O1 | 120.2° | 120.0° |
C1 | C2 | N4 | 122.2° | 120.2° |
C1 | C2 | N3 | 119.6° | 119.8° |
N5 | C3 | O1 | 123.0° | 120.0° |
C3 | N5 | C6 | 124.1° | 120.0° |
C3 | N5 | HN5 | 121.7° | 120.0° |
C6 | N5 | HN5 | 114.2° | 120.0° |
N5 | C6 | N7 | 122.5° | 120.0° |
N5 | C6 | N6 | 118.2° | 120.0° |
N7 | C6 | N6 | 119.3° | 120.0° |
C6 | N7 | HN71 | 122.5° | 120.0° |
C6 | N7 | HN72 | 107.5° | 120.0° |
C6 | N6 | HN6 | 108.7° | 120.0° |
HN71 | N7 | HN72 | 107.5° | 120.0° |
N4 | C2 | N3 | 118.2° | 120.0° |
C2 | N4 | HN41 | 122.2° | 120.1° |
C2 | N4 | HN42 | 107.7° | 119.9° |
C2 | N3 | C4 | 120.6° | 119.9° |
HN41 | N4 | HN42 | 107.7° | 120.0° |
N3 | C4 | N2 | 118.0° | 119.9° |
N3 | C4 | C5 | 119.3° | 120.1° |
N2 | C4 | C5 | 122.7° | 119.9° |
C4 | N2 | HN21 | 118.0° | 119.9° |
C4 | N2 | HN22 | 109.2° | 120.0° |
C4 | C5 | CL1 | 122.7° | 119.9° |
HN21 | N2 | HN22 | 109.2° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C1 | C3 | C2 | 179.8° | 179.7° |
N1 | C1 | C3 | N5 | 9.5° | 6.2° |
N1 | C1 | C3 | O1 | 169.7° | 173.9° |
N1 | C1 | C2 | N4 | 179.9° | 180.0° |
N1 | C1 | C2 | N3 | 0.1° | 0.6° |
C1 | N1 | C5 | C4 | 0.0° | 0.1° |
C1 | N1 | C5 | CL1 | 179.9° | 180.0° |
C5 | N1 | C1 | C3 | 179.9° | 180.0° |
C5 | N1 | C1 | C2 | 0.1° | 0.4° |
N1 | C5 | C4 | N3 | 0.1° | 0.1° |
N1 | C5 | C4 | N2 | 180.0° | 180.0° |
N1 | C5 | C4 | CL1 | 179.9° | 179.9° |
C1 | C3 | N5 | O1 | 179.2° | 179.9° |
C1 | C3 | N5 | C6 | 173.1° | 174.1° |
C1 | C3 | N5 | HN5 | 6.8° | 5.9° |
C3 | C1 | C2 | N4 | 0.1° | 0.3° |
C3 | C1 | C2 | N3 | 179.9° | 179.8° |
C2 | C1 | C3 | N5 | 170.7° | 174.2° |
C2 | C1 | C3 | O1 | 10.1° | 5.7° |
C1 | C2 | N4 | N3 | 180.0° | 179.4° |
C1 | C2 | N4 | HN41 | 180.0° | 174.9° |
C1 | C2 | N4 | HN42 | 54.7° | 5.1° |
C1 | C2 | N3 | C4 | 0.1° | 0.6° |
C3 | N5 | C6 | HN5 | 180.0° | 180.0° |
C3 | N5 | C6 | N7 | 0.6° | 5.3° |
C3 | N5 | C6 | N6 | 179.5° | 174.7° |
O1 | C3 | N5 | C6 | 6.1° | 5.8° |
O1 | C3 | N5 | HN5 | 174.0° | 174.2° |
N5 | C6 | N7 | N6 | 179.9° | 180.0° |
N5 | C6 | N7 | HN71 | 180.0° | 174.4° |
N5 | C6 | N7 | HN72 | 54.8° | 6.0° |
N5 | C6 | N6 | HN6 | 157.8° | 5.0° |
HN5 | N5 | C6 | N7 | 179.4° | 174.7° |
HN5 | N5 | C6 | N6 | 0.5° | 5.3° |
C6 | N7 | HN71 | HN72 | 125.2° | 179.7° |
N7 | C6 | N6 | HN6 | 22.3° | 175.0° |
N6 | C6 | N7 | HN71 | 0.1° | 5.6° |
N6 | C6 | N7 | HN72 | 125.1° | 174.0° |
C2 | N4 | HN41 | HN42 | 125.3° | 180.0° |
N4 | C2 | N3 | C4 | 179.9° | 180.0° |
N3 | C2 | N4 | HN41 | 0.0° | 5.7° |
N3 | C2 | N4 | HN42 | 125.3° | 174.3° |
C2 | N3 | C4 | N2 | 179.9° | 179.7° |
C2 | N3 | C4 | C5 | 0.0° | 0.3° |
N3 | C4 | N2 | C5 | 179.9° | 180.0° |
N3 | C4 | N2 | HN21 | 179.9° | 0.0° |
N3 | C4 | N2 | HN22 | 54.7° | 179.9° |
N3 | C4 | C5 | CL1 | 179.9° | 180.0° |
C4 | N2 | HN21 | HN22 | 125.4° | 179.9° |
N2 | C4 | C5 | CL1 | 0.0° | 0.1° |
C5 | C4 | N2 | HN21 | 0.0° | 179.9° |
C5 | C4 | N2 | HN22 | 125.4° | 0.1° |