BRB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.40Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | BR4 | sing | 1.89Å | 1.71Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O1 | sing | 1.43Å | 1.45Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.1° | 120.0° |
| C2 | C1 | C7 | 119.7° | 120.0° |
| C1 | C2 | C3 | 121.0° | 120.0° |
| C1 | C2 | H2 | 118.8° | 120.0° |
| C6 | C1 | C7 | 123.2° | 120.0° |
| C1 | C6 | C5 | 121.9° | 120.0° |
| C1 | C6 | H6 | 118.8° | 119.9° |
| C1 | C7 | O1 | 108.2° | 109.5° |
| C1 | C7 | H71 | 112.6° | 109.5° |
| C1 | C7 | H72 | 112.7° | 109.5° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C2 | C3 | C4 | 121.7° | 120.0° |
| C2 | C3 | H3 | 120.5° | 119.9° |
| C4 | C3 | H3 | 117.8° | 120.0° |
| C3 | C4 | C5 | 117.8° | 120.0° |
| C3 | C4 | BR4 | 118.7° | 120.0° |
| C5 | C4 | BR4 | 123.4° | 120.0° |
| C4 | C5 | C6 | 120.5° | 119.9° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | H6 | 119.3° | 120.0° |
| O1 | C7 | H71 | 112.7° | 109.5° |
| O1 | C7 | H72 | 112.7° | 109.4° |
| C7 | O1 | HO1 | 108.1° | 106.8° |
| H71 | C7 | H72 | 97.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 178.3° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C1 | C2 | C3 | H3 | 179.1° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.5° |
| C2 | C1 | C6 | H6 | 179.5° | 180.0° |
| C2 | C1 | C7 | O1 | 126.0° | 90.0° |
| C2 | C1 | C7 | H71 | 0.7° | 30.0° |
| C2 | C1 | C7 | H72 | 108.7° | 150.1° |
| C6 | C1 | C2 | C3 | 0.7° | 0.2° |
| C6 | C1 | C2 | H2 | 179.3° | 179.8° |
| C1 | C6 | C5 | C4 | 0.5° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.4° |
| C1 | C6 | C5 | H5 | 179.5° | 179.7° |
| C6 | C1 | C7 | O1 | 52.3° | 90.2° |
| C6 | C1 | C7 | H71 | 177.6° | 149.7° |
| C6 | C1 | C7 | H72 | 73.0° | 29.7° |
| C7 | C1 | C2 | C3 | 179.1° | 180.0° |
| C7 | C1 | C2 | H2 | 0.9° | 0.0° |
| C7 | C1 | C6 | C5 | 178.8° | 179.7° |
| C7 | C1 | C6 | H6 | 1.2° | 0.3° |
| C1 | C7 | O1 | H71 | 125.2° | 120.1° |
| C1 | C7 | O1 | H72 | 125.3° | 120.0° |
| C1 | C7 | H71 | H72 | 118.6° | 120.0° |
| C1 | C7 | O1 | HO1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C2 | C3 | C4 | BR4 | 176.0° | 179.9° |
| H2 | C2 | C3 | C4 | 179.1° | 180.0° |
| H2 | C2 | C3 | H3 | 0.9° | 0.0° |
| C3 | C4 | C5 | BR4 | 174.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.7° | 0.2° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| H3 | C3 | C4 | C5 | 179.1° | 180.0° |
| H3 | C3 | C4 | BR4 | 3.9° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| BR4 | C4 | C5 | C6 | 175.6° | 179.7° |
| BR4 | C4 | C5 | H5 | 4.4° | 0.1° |
| H5 | C5 | C6 | H6 | 0.5° | 0.2° |
| O1 | C7 | H71 | H72 | 118.6° | 119.9° |
| H71 | C7 | O1 | HO1 | 54.7° | 59.9° |
| H72 | C7 | O1 | HO1 | 54.7° | 60.0° |
