PBR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C1 | sing | 1.89Å | 1.89Å | |
| BR2 | C2 | sing | 1.89Å | 1.89Å | |
| BR3 | C3 | sing | 1.89Å | 1.90Å | |
| BR4 | C4 | sing | 1.89Å | 1.89Å | |
| BR5 | C5 | sing | 1.89Å | 1.89Å | |
| O1 | C6 | sing | 1.36Å | 1.33Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.44Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C1 | C2 | 120.7° | 120.0° |
| BR1 | C1 | C6 | 119.4° | 120.0° |
| BR2 | C2 | C1 | 120.1° | 120.0° |
| BR2 | C2 | C3 | 120.6° | 120.0° |
| BR3 | C3 | C2 | 119.9° | 120.0° |
| BR3 | C3 | C4 | 119.9° | 120.0° |
| BR4 | C4 | C3 | 120.6° | 120.0° |
| BR4 | C4 | C5 | 120.0° | 120.0° |
| BR5 | C5 | C4 | 120.8° | 120.0° |
| BR5 | C5 | C6 | 119.4° | 120.0° |
| C6 | O1 | H1 | 119.4° | 106.8° |
| O1 | C6 | C1 | 119.4° | 120.1° |
| O1 | C6 | C5 | 119.3° | 120.1° |
| C2 | C1 | C6 | 119.9° | 120.0° |
| C1 | C2 | C3 | 119.3° | 120.0° |
| C1 | C6 | C5 | 121.3° | 119.9° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C3 | C4 | C5 | 119.4° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C1 | C2 | BR2 | 0.1° | 0.0° |
| BR1 | C1 | C6 | O1 | 0.7° | 0.0° |
| BR1 | C1 | C2 | C6 | 179.4° | 180.0° |
| BR1 | C1 | C2 | C3 | 179.2° | 179.9° |
| BR1 | C1 | C6 | C5 | 179.3° | 179.7° |
| BR2 | C2 | C3 | BR3 | 0.7° | 0.1° |
| BR2 | C2 | C1 | C3 | 179.2° | 179.9° |
| BR2 | C2 | C1 | C6 | 179.4° | 180.0° |
| BR2 | C2 | C3 | C4 | 179.3° | 180.0° |
| BR3 | C3 | C4 | BR4 | 0.7° | 0.0° |
| BR3 | C3 | C2 | C1 | 179.9° | 180.0° |
| BR3 | C3 | C2 | C4 | 180.0° | 179.9° |
| BR3 | C3 | C4 | C5 | 180.0° | 179.8° |
| BR4 | C4 | C5 | BR5 | 0.1° | 0.2° |
| BR4 | C4 | C3 | C2 | 179.3° | 180.0° |
| BR4 | C4 | C3 | C5 | 179.2° | 179.7° |
| BR4 | C4 | C5 | C6 | 179.3° | 179.8° |
| BR5 | C5 | C6 | O1 | 0.8° | 0.3° |
| BR5 | C5 | C6 | C1 | 179.3° | 180.0° |
| BR5 | C5 | C4 | C3 | 179.2° | 180.0° |
| BR5 | C5 | C4 | C6 | 179.2° | 179.6° |
| O1 | C6 | C1 | C2 | 179.9° | 180.0° |
| O1 | C6 | C1 | C5 | 179.9° | 179.7° |
| O1 | C6 | C5 | C4 | 180.0° | 179.8° |
| H1 | O1 | C6 | C1 | 179.9° | 90.0° |
| H1 | O1 | C6 | C5 | 0.0° | 90.2° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | C5 | 0.2° | 0.3° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C1 | C6 | C5 | C4 | 0.0° | 0.5° |
| C2 | C3 | C4 | C5 | 0.0° | 0.3° |
| C3 | C4 | C5 | C6 | 0.1° | 0.5° |
