IJU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C5 | sing | 1.89Å | 1.90Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| N1 | C3 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C5 | C6 | 121.5° | 120.8° |
| BR1 | C5 | C4 | 119.4° | 120.8° |
| C7 | C6 | C5 | 118.5° | 119.2° |
| C6 | C7 | N1 | 123.2° | 120.7° |
| C7 | C6 | H2 | 120.7° | 120.4° |
| C6 | C7 | H3 | 118.4° | 119.6° |
| C6 | C5 | C4 | 119.1° | 118.4° |
| C5 | C6 | H2 | 120.8° | 120.4° |
| C7 | N1 | C3 | 117.4° | 121.8° |
| N1 | C7 | H3 | 118.5° | 119.7° |
| C5 | C4 | C3 | 119.4° | 119.1° |
| C5 | C4 | H1 | 120.3° | 120.4° |
| N1 | C3 | C4 | 122.5° | 120.8° |
| N1 | C3 | C2 | 117.0° | 119.6° |
| C4 | C3 | C2 | 120.3° | 119.6° |
| C3 | C4 | H1 | 120.3° | 120.4° |
| C3 | C2 | O1 | 107.8° | 109.5° |
| C3 | C2 | H7 | 109.9° | 109.4° |
| C3 | C2 | H8 | 109.9° | 109.4° |
| C2 | O1 | C1 | 114.3° | 114.0° |
| O1 | C2 | H7 | 109.9° | 109.5° |
| O1 | C2 | H8 | 109.9° | 109.5° |
| O1 | C1 | H4 | 109.5° | 109.4° |
| O1 | C1 | H5 | 109.5° | 109.5° |
| O1 | C1 | H6 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.4° | 109.5° |
| H4 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C5 | C6 | C7 | 179.9° | 180.0° |
| BR1 | C5 | C6 | C4 | 179.7° | 180.0° |
| BR1 | C5 | C4 | C3 | 178.5° | 179.9° |
| BR1 | C5 | C4 | H1 | 1.5° | 0.3° |
| BR1 | C5 | C6 | H2 | 0.1° | 0.0° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C6 | C7 | N1 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C7 | N1 | C3 | 1.2° | 0.0° |
| C5 | C6 | C7 | N1 | 0.3° | 0.0° |
| C6 | C5 | C4 | C3 | 1.2° | 0.1° |
| C6 | C5 | C4 | H1 | 178.8° | 179.7° |
| C5 | C6 | C7 | H3 | 179.7° | 180.0° |
| C7 | N1 | C3 | C4 | 2.6° | 0.1° |
| C7 | N1 | C3 | C2 | 177.2° | 179.8° |
| N1 | C7 | C6 | H2 | 179.8° | 180.0° |
| C5 | C4 | C3 | N1 | 2.7° | 0.1° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 177.1° | 179.8° |
| C4 | C5 | C6 | H2 | 179.8° | 180.0° |
| N1 | C3 | C4 | C2 | 174.4° | 179.7° |
| N1 | C3 | C2 | O1 | 106.9° | 179.7° |
| N1 | C3 | C4 | H1 | 177.3° | 179.7° |
| C3 | N1 | C7 | H3 | 178.9° | 180.0° |
| N1 | C3 | C2 | H7 | 12.8° | 60.2° |
| N1 | C3 | C2 | H8 | 133.3° | 59.7° |
| C4 | C3 | C2 | O1 | 67.8° | 0.0° |
| C4 | C3 | C2 | H7 | 172.5° | 120.0° |
| C4 | C3 | C2 | H8 | 52.0° | 120.0° |
| C3 | C2 | O1 | H7 | 119.8° | 120.0° |
| C3 | C2 | O1 | H8 | 119.7° | 120.0° |
| C3 | C2 | O1 | C1 | 143.7° | 180.0° |
| C2 | C3 | C4 | H1 | 2.9° | 0.0° |
| C3 | C2 | H7 | H8 | 120.7° | 119.9° |
| C2 | O1 | C1 | H4 | 180.0° | 179.9° |
| C2 | O1 | C1 | H5 | 60.0° | 60.0° |
| C2 | O1 | C1 | H6 | 60.0° | 60.0° |
| O1 | C2 | H7 | H8 | 120.8° | 120.0° |
| O1 | C1 | H4 | H5 | 120.0° | 120.0° |
| O1 | C1 | H4 | H6 | 120.0° | 120.0° |
| O1 | C1 | H5 | H6 | 120.0° | 120.0° |
| C1 | O1 | C2 | H7 | 96.5° | 60.0° |
| C1 | O1 | C2 | H8 | 24.0° | 60.0° |
| H2 | C6 | C7 | H3 | 0.2° | 0.0° |
| H4 | C1 | H5 | H6 | 120.0° | 120.1° |
