282
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.47Å | |
| O2 | C3 | sing | 1.36Å | 1.34Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | N7 | sing | 1.32Å | 1.35Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.30Å | Aromatic |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 107.6° | 117.0° |
| O2 | C1 | H11 | 109.5° | 109.5° |
| O2 | C1 | H12 | 109.4° | 109.4° |
| O2 | C1 | H13 | 109.5° | 109.5° |
| O2 | C3 | C4 | 122.3° | 120.5° |
| O2 | C3 | C8 | 117.6° | 120.5° |
| C4 | C3 | C8 | 120.1° | 119.0° |
| C3 | C4 | C5 | 118.2° | 118.4° |
| C3 | C4 | H4 | 120.9° | 120.8° |
| C3 | C8 | N7 | 120.1° | 120.7° |
| C3 | C8 | H8 | 120.0° | 119.7° |
| C4 | C5 | C6 | 118.0° | 119.2° |
| C5 | C4 | H4 | 120.9° | 120.8° |
| C4 | C5 | H5 | 121.0° | 120.4° |
| C5 | C6 | N7 | 120.2° | 120.9° |
| C6 | C5 | H5 | 121.0° | 120.4° |
| C5 | C6 | H6 | 119.9° | 119.5° |
| C6 | N7 | C8 | 123.3° | 121.7° |
| N7 | C6 | H6 | 119.9° | 119.5° |
| N7 | C8 | H8 | 120.0° | 119.6° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 34.2° | 180.0° |
| C1 | O2 | C3 | C8 | 148.0° | 0.2° |
| O2 | C1 | H11 | H12 | 120.0° | 120.0° |
| O2 | C1 | H11 | H13 | 120.0° | 120.0° |
| O2 | C1 | H12 | H13 | 120.0° | 120.0° |
| O2 | C3 | C4 | C8 | 177.7° | 179.8° |
| O2 | C3 | C4 | C5 | 179.7° | 180.0° |
| O2 | C3 | C8 | N7 | 178.4° | 179.7° |
| C3 | O2 | C1 | H11 | 143.3° | 60.0° |
| C3 | O2 | C1 | H12 | 96.7° | 180.0° |
| C3 | O2 | C1 | H13 | 23.3° | 60.0° |
| O2 | C3 | C4 | H4 | 0.2° | 0.0° |
| O2 | C3 | C8 | H8 | 1.6° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C8 | N7 | 3.8° | 0.5° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C3 | C8 | H8 | 176.2° | 179.7° |
| C8 | C3 | C4 | C5 | 2.6° | 0.3° |
| C3 | C8 | N7 | C6 | 2.5° | 0.6° |
| C3 | C8 | N7 | H8 | 180.0° | 179.7° |
| C8 | C3 | C4 | H4 | 177.4° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N7 | 1.1° | 0.0° |
| C4 | C5 | C6 | H6 | 178.9° | 180.0° |
| C5 | C6 | N7 | H6 | 180.0° | 180.0° |
| C5 | C6 | N7 | C8 | 0.0° | 0.3° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| N7 | C6 | C5 | H5 | 178.9° | 180.0° |
| C6 | N7 | C8 | H8 | 177.5° | 179.7° |
| C8 | N7 | C6 | H6 | 180.0° | 179.7° |
| H11 | C1 | H12 | H13 | 120.0° | 120.1° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 1.1° | 0.0° |
