BML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.33Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.39Å | 1.49Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.46Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.47Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | BR4 | sing | 1.89Å | 1.86Å | |
| C5 | C6 | sing | 1.38Å | 1.31Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | HO1 | 116.1° | 106.8° |
| O1 | C1 | C2 | 116.1° | 120.0° |
| O1 | C1 | C6 | 124.7° | 120.0° |
| C2 | C1 | C6 | 119.2° | 119.9° |
| C1 | C2 | C3 | 114.5° | 120.0° |
| C1 | C2 | H2 | 123.3° | 120.0° |
| C1 | C6 | C5 | 119.2° | 120.0° |
| C1 | C6 | H6 | 125.8° | 120.0° |
| C3 | C2 | H2 | 122.2° | 120.0° |
| C2 | C3 | C4 | 123.0° | 120.0° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C4 | C3 | H3 | 116.8° | 120.0° |
| C3 | C4 | C5 | 116.5° | 120.1° |
| C3 | C4 | BR4 | 117.5° | 119.9° |
| C5 | C4 | BR4 | 126.1° | 119.9° |
| C4 | C5 | C6 | 127.7° | 120.0° |
| C4 | C5 | H5 | 118.8° | 120.0° |
| C6 | C5 | H5 | 113.5° | 120.0° |
| C5 | C6 | H6 | 115.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 179.9° | 179.7° |
| O1 | C1 | C2 | C3 | 179.9° | 179.8° |
| O1 | C1 | C2 | H2 | 0.0° | 0.3° |
| O1 | C1 | C6 | C5 | 179.9° | 180.0° |
| O1 | C1 | C6 | H6 | 0.0° | 0.1° |
| HO1 | O1 | C1 | C2 | 180.0° | 90.3° |
| HO1 | O1 | C1 | C6 | 0.1° | 90.0° |
| C1 | C2 | C3 | H2 | 179.9° | 179.5° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C1 | C2 | C3 | H3 | 179.9° | 179.8° |
| C2 | C1 | C6 | C5 | 0.2° | 0.3° |
| C2 | C1 | C6 | H6 | 179.9° | 179.8° |
| C6 | C1 | C2 | C3 | 0.1° | 0.5° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.0° | 0.3° |
| C2 | C3 | C4 | BR4 | 179.9° | 179.7° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.3° |
| C3 | C4 | C5 | BR4 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | BR4 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| BR4 | C4 | C5 | C6 | 179.9° | 179.9° |
| BR4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
