IJF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| BR1 | C4 | sing | 1.89Å | 1.89Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 118.0° | 119.2° |
| C5 | C6 | N1 | 122.4° | 120.7° |
| C6 | C5 | H1 | 121.0° | 120.4° |
| C5 | C6 | H2 | 118.8° | 119.7° |
| C5 | C4 | BR1 | 118.8° | 120.8° |
| C5 | C4 | C3 | 120.1° | 118.4° |
| C4 | C5 | H1 | 121.0° | 120.4° |
| C6 | N1 | C2 | 119.3° | 121.7° |
| N1 | C6 | H2 | 118.8° | 119.6° |
| BR1 | C4 | C3 | 121.1° | 120.8° |
| C4 | C3 | C2 | 118.5° | 119.1° |
| C4 | C3 | H3 | 120.7° | 120.5° |
| N1 | C2 | C3 | 121.7° | 120.8° |
| N1 | C2 | C1 | 115.3° | 119.6° |
| C3 | C2 | C1 | 122.9° | 119.6° |
| C2 | C3 | H3 | 120.7° | 120.4° |
| C2 | C1 | O1 | 114.0° | 109.5° |
| C2 | C1 | H5 | 108.3° | 109.4° |
| C2 | C1 | H6 | 108.4° | 109.5° |
| C1 | O1 | H4 | 109.5° | 114.0° |
| O1 | C1 | H5 | 108.3° | 109.5° |
| O1 | C1 | H6 | 108.3° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C5 | C6 | N1 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | BR1 | 179.9° | 179.7° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C5 | C6 | N1 | C2 | 0.9° | 0.0° |
| C4 | C5 | C6 | N1 | 0.3° | 0.0° |
| C5 | C4 | BR1 | C3 | 179.6° | 179.6° |
| C5 | C4 | C3 | C2 | 1.2° | 0.1° |
| C4 | C5 | C6 | H2 | 179.7° | 180.0° |
| C5 | C4 | C3 | H3 | 178.8° | 180.0° |
| C6 | N1 | C2 | C3 | 1.7° | 0.1° |
| C6 | N1 | C2 | C1 | 179.1° | 180.0° |
| N1 | C6 | C5 | H1 | 179.7° | 180.0° |
| BR1 | C4 | C3 | C2 | 179.2° | 179.7° |
| BR1 | C4 | C5 | H1 | 0.1° | 0.3° |
| BR1 | C4 | C3 | H3 | 0.8° | 0.3° |
| C4 | C3 | C2 | N1 | 1.8° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 179.1° | 179.9° |
| C3 | C4 | C5 | H1 | 179.5° | 180.0° |
| N1 | C2 | C3 | C1 | 177.2° | 180.0° |
| N1 | C2 | C1 | O1 | 132.3° | 180.0° |
| C2 | N1 | C6 | H2 | 179.1° | 180.0° |
| N1 | C2 | C3 | H3 | 178.2° | 180.0° |
| N1 | C2 | C1 | H5 | 11.7° | 60.0° |
| N1 | C2 | C1 | H6 | 107.0° | 60.0° |
| C3 | C2 | C1 | O1 | 50.3° | 0.0° |
| C3 | C2 | C1 | H5 | 170.9° | 120.0° |
| C3 | C2 | C1 | H6 | 70.4° | 120.0° |
| C2 | C1 | O1 | H5 | 120.7° | 120.0° |
| C2 | C1 | O1 | H6 | 120.7° | 120.0° |
| C1 | C2 | C3 | H3 | 0.9° | 0.0° |
| C2 | C1 | O1 | H4 | 180.0° | 180.0° |
| C2 | C1 | H5 | H6 | 118.0° | 120.0° |
| O1 | C1 | H5 | H6 | 117.9° | 120.0° |
| H1 | C5 | C6 | H2 | 0.3° | 0.0° |
| H4 | O1 | C1 | H5 | 59.3° | 60.0° |
| H4 | O1 | C1 | H6 | 59.3° | 60.0° |
