Obsolete: BOP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.44Å | |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | BR1 | sing | 1.89Å | 1.93Å | |
| C6 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| O1 | C7 | sing | 1.43Å | 1.46Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H73 | sing | 1.09Å | 1.11Å | |
| C1 | H1 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | O1 | 119.8° | 120.0° |
| C3 | C2 | C1 | 118.6° | 119.9° |
| C2 | C3 | C4 | 121.2° | 119.9° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| O1 | C2 | C1 | 121.4° | 120.1° |
| C2 | O1 | C7 | 121.5° | 106.8° |
| C2 | C1 | C6 | 119.7° | 120.0° |
| C2 | C1 | H1 | 120.2° | 120.0° |
| C4 | C3 | H3 | 118.7° | 120.0° |
| C3 | C4 | C5 | 121.0° | 120.0° |
| C3 | C4 | H4 | 119.1° | 119.9° |
| C5 | C4 | H4 | 119.9° | 120.1° |
| C4 | C5 | C6 | 118.3° | 120.2° |
| C4 | C5 | BR1 | 120.7° | 119.9° |
| C6 | C5 | BR1 | 120.9° | 119.9° |
| C5 | C6 | C1 | 121.2° | 120.0° |
| C5 | C6 | H6 | 119.4° | 120.1° |
| C1 | C6 | H6 | 119.5° | 119.9° |
| C6 | C1 | H1 | 120.1° | 120.1° |
| O1 | C7 | H71 | 107.9° | 109.4° |
| O1 | C7 | H72 | 121.5° | 109.4° |
| O1 | C7 | H73 | 107.9° | 109.5° |
| H71 | C7 | H72 | 107.9° | 109.5° |
| H71 | C7 | H73 | 101.9° | 109.5° |
| H72 | C7 | H73 | 107.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | O1 | C1 | 174.6° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.2° | 0.3° |
| C2 | C3 | C4 | H4 | 179.8° | 179.8° |
| C3 | C2 | C1 | C6 | 1.1° | 0.1° |
| C3 | C2 | O1 | C7 | 115.2° | 0.2° |
| C3 | C2 | C1 | H1 | 178.9° | 179.9° |
| O1 | C2 | C3 | C4 | 173.7° | 179.9° |
| O1 | C2 | C3 | H3 | 6.3° | 0.1° |
| O1 | C2 | C1 | C6 | 173.6° | 180.0° |
| C2 | O1 | C7 | H71 | 54.7° | 180.0° |
| C2 | O1 | C7 | H72 | 180.0° | 60.0° |
| C2 | O1 | C7 | H73 | 54.7° | 60.0° |
| O1 | C2 | C1 | H1 | 6.4° | 0.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.3° |
| C1 | C2 | C3 | H3 | 178.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C1 | C2 | O1 | C7 | 70.2° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.7° | 0.1° |
| C3 | C4 | C5 | BR1 | 175.3° | 179.9° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C4 | H4 | 0.2° | 0.1° |
| C4 | C5 | C6 | BR1 | 176.1° | 180.0° |
| C4 | C5 | C6 | C1 | 0.7° | 0.0° |
| C4 | C5 | C6 | H6 | 179.3° | 180.0° |
| H4 | C4 | C5 | C6 | 179.3° | 179.9° |
| H4 | C4 | C5 | BR1 | 4.7° | 0.1° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | H1 | 179.8° | 180.0° |
| BR1 | C5 | C6 | C1 | 175.3° | 180.0° |
| BR1 | C5 | C6 | H6 | 4.7° | 0.0° |
| H6 | C6 | C1 | H1 | 0.2° | 0.0° |
| O1 | C7 | H71 | H72 | 133.0° | 120.0° |
| O1 | C7 | H71 | H73 | 113.5° | 120.0° |
| O1 | C7 | H72 | H73 | 125.3° | 120.0° |
| H71 | C7 | H72 | H73 | 109.4° | 120.0° |
