IJO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C4 | sing | 1.89Å | 1.90Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.35Å | |
| O1 | C1 | sing | 1.43Å | 1.44Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C4 | C5 | 120.4° | 120.8° |
| BR1 | C4 | C3 | 119.5° | 120.7° |
| C4 | C5 | C6 | 118.4° | 119.3° |
| C5 | C4 | C3 | 120.2° | 118.5° |
| C4 | C5 | H1 | 120.8° | 120.4° |
| C5 | C6 | N1 | 122.6° | 120.8° |
| C6 | C5 | H1 | 120.8° | 120.3° |
| C5 | C6 | H2 | 118.7° | 119.6° |
| C4 | C3 | C2 | 117.5° | 119.1° |
| C4 | C3 | H3 | 121.2° | 120.4° |
| C6 | N1 | C2 | 118.0° | 121.7° |
| N1 | C6 | H2 | 118.7° | 119.6° |
| C3 | C2 | N1 | 123.4° | 120.6° |
| C3 | C2 | O1 | 119.5° | 119.7° |
| C2 | C3 | H3 | 121.3° | 120.4° |
| N1 | C2 | O1 | 117.1° | 119.7° |
| C2 | O1 | C1 | 118.0° | 117.0° |
| O1 | C1 | H4 | 109.5° | 109.4° |
| O1 | C1 | H5 | 109.5° | 109.5° |
| O1 | C1 | H6 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.4° | 109.5° |
| H4 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C4 | C5 | C3 | 179.1° | 179.7° |
| BR1 | C4 | C5 | C6 | 179.9° | 179.7° |
| BR1 | C4 | C3 | C2 | 179.5° | 179.7° |
| BR1 | C4 | C5 | H1 | 0.1° | 0.3° |
| BR1 | C4 | C3 | H3 | 0.6° | 0.3° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.3° | 0.0° |
| C5 | C4 | C3 | C2 | 1.4° | 0.0° |
| C4 | C5 | C6 | H2 | 179.7° | 180.0° |
| C5 | C4 | C3 | H3 | 178.6° | 180.0° |
| C6 | C5 | C4 | C3 | 0.8° | 0.0° |
| C5 | C6 | N1 | H2 | 180.0° | 179.9° |
| C5 | C6 | N1 | C2 | 0.8° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | N1 | 1.0° | 0.1° |
| C4 | C3 | C2 | O1 | 177.4° | 180.0° |
| C3 | C4 | C5 | H1 | 179.2° | 180.0° |
| C6 | N1 | C2 | C3 | 0.1° | 0.0° |
| C6 | N1 | C2 | O1 | 178.6° | 180.0° |
| N1 | C6 | C5 | H1 | 179.7° | 180.0° |
| C3 | C2 | N1 | O1 | 178.5° | 180.0° |
| C3 | C2 | O1 | C1 | 153.6° | 180.0° |
| N1 | C2 | O1 | C1 | 24.9° | 0.0° |
| C2 | N1 | C6 | H2 | 179.2° | 180.0° |
| N1 | C2 | C3 | H3 | 179.0° | 180.0° |
| O1 | C2 | C3 | H3 | 2.6° | 0.0° |
| C2 | O1 | C1 | H4 | 180.0° | 60.0° |
| C2 | O1 | C1 | H5 | 60.0° | 60.0° |
| C2 | O1 | C1 | H6 | 60.0° | 180.0° |
| O1 | C1 | H4 | H5 | 120.0° | 120.0° |
| O1 | C1 | H4 | H6 | 120.0° | 119.9° |
| O1 | C1 | H5 | H6 | 120.0° | 120.0° |
| H1 | C5 | C6 | H2 | 0.3° | 0.1° |
| H4 | C1 | H5 | H6 | 120.0° | 120.1° |
