MWJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| O1 | C3 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | BR1 | sing | 1.89Å | 1.90Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.7° | 120.1° |
| C1 | C2 | C7 | 121.6° | 120.0° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| O1 | C3 | C2 | 118.0° | 120.0° |
| O1 | C3 | C4 | 120.8° | 120.1° |
| C3 | O1 | H7 | 109.5° | 114.0° |
| C3 | C2 | C7 | 118.6° | 119.9° |
| C2 | C3 | C4 | 121.1° | 119.9° |
| C2 | C7 | C6 | 120.3° | 120.0° |
| C2 | C7 | H5 | 119.9° | 119.9° |
| C3 | C4 | C5 | 119.8° | 120.0° |
| C3 | C4 | H1 | 120.1° | 120.0° |
| C7 | C6 | C5 | 121.4° | 120.1° |
| C7 | C6 | BR1 | 118.4° | 119.9° |
| C6 | C7 | H5 | 119.9° | 120.0° |
| C4 | C5 | C6 | 118.8° | 120.0° |
| C5 | C4 | H1 | 120.1° | 120.0° |
| C4 | C5 | H6 | 120.6° | 120.0° |
| C5 | C6 | BR1 | 120.2° | 120.0° |
| C6 | C5 | H6 | 120.6° | 120.0° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O1 | 1.5° | 0.0° |
| C1 | C2 | C3 | C7 | 176.2° | 180.0° |
| C1 | C2 | C3 | C4 | 178.9° | 179.9° |
| C1 | C2 | C7 | C6 | 178.6° | 179.8° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H4 | 120.0° | 119.9° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | C7 | H5 | 1.3° | 0.3° |
| O1 | C3 | C2 | C4 | 179.5° | 180.0° |
| O1 | C3 | C2 | C7 | 177.8° | 180.0° |
| O1 | C3 | C4 | C5 | 179.4° | 180.0° |
| O1 | C3 | C4 | H1 | 0.6° | 0.3° |
| C3 | C2 | C7 | C6 | 2.5° | 0.2° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C2 | C3 | C4 | H1 | 178.9° | 179.7° |
| C3 | C2 | C1 | H2 | 91.9° | 90.0° |
| C3 | C2 | C1 | H3 | 148.2° | 150.0° |
| C3 | C2 | C1 | H4 | 28.1° | 30.0° |
| C3 | C2 | C7 | H5 | 177.5° | 179.7° |
| C2 | C3 | O1 | H7 | 180.0° | 90.1° |
| C7 | C2 | C3 | C4 | 2.7° | 0.0° |
| C2 | C7 | C6 | H5 | 180.0° | 179.5° |
| C2 | C7 | C6 | C5 | 0.7° | 0.4° |
| C2 | C7 | C6 | BR1 | 179.1° | 180.0° |
| C7 | C2 | C1 | H2 | 92.0° | 90.0° |
| C7 | C2 | C1 | H3 | 28.0° | 30.0° |
| C7 | C2 | C1 | H4 | 148.0° | 150.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.7° | 0.2° |
| C3 | C4 | C5 | H6 | 179.3° | 179.7° |
| C4 | C3 | O1 | H7 | 0.4° | 90.0° |
| C7 | C6 | C5 | C4 | 0.9° | 0.4° |
| C7 | C6 | C5 | BR1 | 179.8° | 179.6° |
| C7 | C6 | C5 | H6 | 179.1° | 179.5° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | BR1 | 179.3° | 180.0° |
| C6 | C5 | C4 | H1 | 179.3° | 180.0° |
| C5 | C6 | C7 | H5 | 179.3° | 180.0° |
| BR1 | C6 | C7 | H5 | 0.9° | 0.5° |
| BR1 | C6 | C5 | H6 | 0.7° | 0.1° |
| H1 | C4 | C5 | H6 | 0.7° | 0.1° |
| H2 | C1 | H3 | H4 | 120.0° | 120.0° |
