OTS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | O4 | sing | 1.36Å | 1.35Å | |
C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C1 | C7 | sing | 1.51Å | 1.57Å | |
C7 | O7 | sing | 1.43Å | 1.44Å | |
C7 | C8 | sing | 1.53Å | 1.51Å | |
C7 | H7 | sing | 1.09Å | 1.11Å | |
O7 | HO7 | sing | 0.97Å | 0.95Å | |
C8 | N8 | sing | 1.47Å | 1.48Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C8 | H82 | sing | 1.09Å | 1.11Å | |
N8 | HN81 | sing | 1.01Å | 1.02Å | |
N8 | HN82 | sing | 1.01Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | C2 | C1 | 119.8° | 120.0° |
C3 | C2 | H2 | 120.4° | 120.0° |
C2 | C3 | C4 | 120.4° | 120.0° |
C2 | C3 | H3 | 120.1° | 120.0° |
C1 | C2 | H2 | 119.8° | 120.0° |
C2 | C1 | C6 | 118.6° | 120.2° |
C2 | C1 | C7 | 122.8° | 119.9° |
C4 | C3 | H3 | 119.4° | 120.0° |
C3 | C4 | O4 | 121.0° | 120.1° |
C3 | C4 | C5 | 119.8° | 119.9° |
O4 | C4 | C5 | 119.2° | 120.1° |
C4 | O4 | HO4 | 121.0° | 106.8° |
C4 | C5 | C6 | 119.4° | 120.0° |
C4 | C5 | H5 | 119.9° | 120.0° |
C6 | C5 | H5 | 120.7° | 120.0° |
C5 | C6 | C1 | 122.0° | 120.0° |
C5 | C6 | H6 | 119.2° | 120.0° |
C1 | C6 | H6 | 118.9° | 120.0° |
C6 | C1 | C7 | 118.7° | 119.9° |
C1 | C7 | O7 | 110.4° | 109.5° |
C1 | C7 | C8 | 111.1° | 109.5° |
C1 | C7 | H7 | 106.5° | 109.5° |
O7 | C7 | C8 | 105.7° | 109.5° |
O7 | C7 | H7 | 112.0° | 109.5° |
C7 | O7 | HO7 | 110.4° | 106.8° |
C8 | C7 | H7 | 111.2° | 109.5° |
C7 | C8 | N8 | 108.4° | 109.5° |
C7 | C8 | H81 | 112.6° | 109.5° |
C7 | C8 | H82 | 112.6° | 109.5° |
N8 | C8 | H81 | 112.6° | 109.5° |
N8 | C8 | H82 | 112.6° | 109.5° |
C8 | N8 | HN81 | 112.6° | 106.7° |
C8 | N8 | HN82 | 108.4° | 106.8° |
H81 | C8 | H82 | 97.8° | 109.4° |
HN81 | N8 | HN82 | 112.6° | 106.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | C2 | C1 | H2 | 180.0° | 180.0° |
C2 | C3 | C4 | H3 | 180.0° | 179.9° |
C2 | C3 | C4 | O4 | 179.8° | 180.0° |
C2 | C3 | C4 | C5 | 0.5° | 0.1° |
C3 | C2 | C1 | C6 | 0.5° | 0.3° |
C3 | C2 | C1 | C7 | 179.8° | 180.0° |
C1 | C2 | C3 | C4 | 0.1° | 0.1° |
C1 | C2 | C3 | H3 | 179.9° | 180.0° |
C2 | C1 | C6 | C5 | 0.7° | 0.6° |
C2 | C1 | C6 | C7 | 179.4° | 179.7° |
C2 | C1 | C6 | H6 | 179.3° | 179.9° |
C2 | C1 | C7 | O7 | 84.2° | 150.0° |
C2 | C1 | C7 | C8 | 32.8° | 90.0° |
C2 | C1 | C7 | H7 | 154.1° | 30.0° |
H2 | C2 | C3 | C4 | 179.9° | 179.9° |
H2 | C2 | C3 | H3 | 0.1° | 0.0° |
H2 | C2 | C1 | C6 | 179.5° | 179.7° |
H2 | C2 | C1 | C7 | 0.2° | 0.0° |
C3 | C4 | O4 | C5 | 179.3° | 180.0° |
C3 | C4 | O4 | HO4 | 180.0° | 90.0° |
C3 | C4 | C5 | C6 | 0.3° | 0.3° |
C3 | C4 | C5 | H5 | 179.8° | 180.0° |
H3 | C3 | C4 | O4 | 0.2° | 0.0° |
H3 | C3 | C4 | C5 | 179.5° | 180.0° |
O4 | C4 | C5 | C6 | 179.6° | 179.7° |
O4 | C4 | C5 | H5 | 0.4° | 0.0° |
C5 | C4 | O4 | HO4 | 0.7° | 90.1° |
C4 | C5 | C6 | H5 | 180.0° | 179.7° |
C4 | C5 | C6 | C1 | 0.3° | 0.6° |
C4 | C5 | C6 | H6 | 179.7° | 179.9° |
C5 | C6 | C1 | H6 | 180.0° | 179.5° |
C5 | C6 | C1 | C7 | 180.0° | 179.7° |
H5 | C5 | C6 | C1 | 179.7° | 179.7° |
H5 | C5 | C6 | H6 | 0.4° | 0.2° |
C6 | C1 | C7 | O7 | 96.5° | 29.7° |
C6 | C1 | C7 | C8 | 146.5° | 90.3° |
C6 | C1 | C7 | H7 | 25.3° | 149.7° |
H6 | C6 | C1 | C7 | 0.1° | 0.2° |
C1 | C7 | O7 | C8 | 120.3° | 120.0° |
C1 | C7 | O7 | H7 | 118.5° | 120.0° |
C1 | C7 | C8 | H7 | 118.5° | 120.0° |
C1 | C7 | O7 | HO7 | 180.0° | 60.0° |
C1 | C7 | C8 | N8 | 98.7° | 180.0° |
C1 | C7 | C8 | H81 | 136.1° | 59.9° |
C1 | C7 | C8 | H82 | 26.6° | 60.0° |
O7 | C7 | C8 | H7 | 121.7° | 120.0° |
O7 | C7 | C8 | N8 | 141.5° | 60.0° |
O7 | C7 | C8 | H81 | 16.3° | 60.0° |
O7 | C7 | C8 | H82 | 93.2° | 180.0° |
C8 | C7 | O7 | HO7 | 59.7° | 59.9° |
C7 | C8 | N8 | H81 | 125.3° | 120.0° |
C7 | C8 | N8 | H82 | 125.3° | 120.0° |
C7 | C8 | H81 | H82 | 118.6° | 120.0° |
C7 | C8 | N8 | HN81 | 54.7° | 179.9° |
C7 | C8 | N8 | HN82 | 180.0° | 66.2° |
H7 | C7 | O7 | HO7 | 61.5° | 180.0° |
H7 | C7 | C8 | N8 | 19.8° | 60.0° |
H7 | C7 | C8 | H81 | 105.4° | 180.0° |
H7 | C7 | C8 | H82 | 145.1° | 60.0° |
N8 | C8 | H81 | H82 | 118.5° | 120.0° |
C8 | N8 | HN81 | HN82 | 123.0° | 113.8° |
H81 | C8 | N8 | HN81 | 180.0° | 60.0° |
H81 | C8 | N8 | HN82 | 54.7° | 53.8° |
H82 | C8 | N8 | HN81 | 70.6° | 59.9° |
H82 | C8 | N8 | HN82 | 54.8° | 173.7° |