DHR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C2 | trip | 1.14Å | 1.17Å | |
| C2 | C1 | sing | 1.47Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C1 | sing | 1.51Å | 1.57Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C7 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | O6 | sing | 1.36Å | 1.38Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å | |
| C1 | O1 | sing | 1.43Å | 1.62Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C2 | C1 | 173.6° | 180.0° |
| C2 | C1 | C3 | 108.3° | 109.4° |
| C2 | C1 | O1 | 91.7° | 109.5° |
| C2 | C1 | H1 | 138.0° | 109.5° |
| C4 | C3 | C8 | 121.5° | 120.2° |
| C4 | C3 | C1 | 117.6° | 119.9° |
| C3 | C4 | C5 | 119.0° | 120.1° |
| C3 | C4 | H4 | 120.1° | 120.1° |
| C8 | C3 | C1 | 120.8° | 119.9° |
| C3 | C8 | C7 | 119.0° | 120.0° |
| C3 | C8 | H8 | 120.8° | 120.1° |
| C3 | C1 | O1 | 140.0° | 109.5° |
| C3 | C1 | H1 | 84.9° | 109.5° |
| C5 | C4 | H4 | 120.9° | 119.9° |
| C4 | C5 | C6 | 120.1° | 119.9° |
| C4 | C5 | H5 | 119.9° | 120.1° |
| C7 | C8 | H8 | 120.1° | 119.9° |
| C8 | C7 | C6 | 120.5° | 119.9° |
| C8 | C7 | H7 | 119.4° | 120.0° |
| C6 | C7 | H7 | 120.0° | 120.1° |
| C7 | C6 | C5 | 119.9° | 119.9° |
| C7 | C6 | O6 | 119.6° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | O6 | 120.5° | 120.1° |
| C6 | O6 | H6 | 119.6° | 106.8° |
| O1 | C1 | H1 | 103.3° | 109.5° |
| C1 | O1 | HO1 | 91.7° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C2 | C1 | C3 | 144.5° | 139.6° |
| N2 | C2 | C1 | O1 | 0.3° | 19.6° |
| N2 | C2 | C1 | H1 | 112.5° | 100.4° |
| C2 | C1 | C3 | C4 | 179.1° | 90.1° |
| C2 | C1 | C3 | C8 | 1.9° | 90.3° |
| C2 | C1 | C3 | O1 | 116.3° | 120.0° |
| C2 | C1 | C3 | H1 | 139.1° | 120.0° |
| C2 | C1 | O1 | H1 | 140.4° | 120.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 60.0° |
| C4 | C3 | C8 | C1 | 178.9° | 179.6° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C4 | C3 | C8 | C7 | 0.0° | 0.6° |
| C4 | C3 | C8 | H8 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | H5 | 179.7° | 179.9° |
| C4 | C3 | C1 | O1 | 62.9° | 150.0° |
| C4 | C3 | C1 | H1 | 41.8° | 30.0° |
| C8 | C3 | C4 | C5 | 0.1° | 0.4° |
| C8 | C3 | C4 | H4 | 179.9° | 179.7° |
| C3 | C8 | C7 | H8 | 180.0° | 179.5° |
| C3 | C8 | C7 | C6 | 0.0° | 0.5° |
| C3 | C8 | C7 | H7 | 180.0° | 179.6° |
| C8 | C3 | C1 | O1 | 118.1° | 29.7° |
| C8 | C3 | C1 | H1 | 137.2° | 149.6° |
| C1 | C3 | C4 | C5 | 179.1° | 180.0° |
| C1 | C3 | C4 | H4 | 0.9° | 0.1° |
| C1 | C3 | C8 | C7 | 179.0° | 179.8° |
| C1 | C3 | C8 | H8 | 1.1° | 0.3° |
| C3 | C1 | O1 | H1 | 98.0° | 120.0° |
| C3 | C1 | O1 | HO1 | 58.5° | 60.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.7° | 180.0° |
| H4 | C4 | C5 | H5 | 0.3° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 179.8° |
| C8 | C7 | C6 | C5 | 0.1° | 0.3° |
| C8 | C7 | C6 | O6 | 179.8° | 179.7° |
| H8 | C8 | C7 | C6 | 180.0° | 180.0° |
| H8 | C8 | C7 | H7 | 0.0° | 0.2° |
| C7 | C6 | C5 | O6 | 179.7° | 180.0° |
| C7 | C6 | C5 | H5 | 179.7° | 180.0° |
| C7 | C6 | O6 | H6 | 180.0° | 90.0° |
| H7 | C7 | C6 | C5 | 179.9° | 179.9° |
| H7 | C7 | C6 | O6 | 0.2° | 0.1° |
| C5 | C6 | O6 | H6 | 0.3° | 90.0° |
| H5 | C5 | C6 | O6 | 0.0° | 0.0° |
| H1 | C1 | O1 | HO1 | 39.5° | 180.0° |
