PBX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| O1 | C1 | sing | 1.36Å | 1.36Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | BR | sing | 1.89Å | 1.87Å | |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.37Å | |
| C3 | O3 | sing | 1.36Å | 1.36Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C1 | 120.0° | 120.1° |
| C6 | C5 | C4 | 117.7° | 120.2° |
| C5 | C6 | H4 | 120.0° | 119.9° |
| C6 | C5 | H5 | 121.1° | 120.0° |
| C6 | C1 | O1 | 118.9° | 120.0° |
| C6 | C1 | C2 | 121.2° | 120.0° |
| C1 | C6 | H4 | 120.0° | 120.0° |
| O1 | C1 | C2 | 119.9° | 120.0° |
| C1 | O1 | H3 | 109.5° | 114.0° |
| C5 | C4 | C3 | 122.5° | 120.0° |
| C5 | C4 | BR | 122.2° | 120.0° |
| C4 | C5 | H5 | 121.1° | 119.9° |
| C1 | C2 | C3 | 118.2° | 119.8° |
| C1 | C2 | O2 | 121.7° | 120.1° |
| C3 | C4 | BR | 115.3° | 120.0° |
| C4 | C3 | C2 | 120.3° | 119.9° |
| C4 | C3 | O3 | 117.3° | 120.0° |
| C3 | C2 | O2 | 120.1° | 120.1° |
| C2 | C3 | O3 | 122.4° | 120.1° |
| C2 | O2 | H2 | 109.5° | 114.0° |
| C3 | O3 | H1 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C1 | H4 | 180.0° | 179.5° |
| C5 | C6 | C1 | O1 | 179.9° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 179.5° |
| C5 | C6 | C1 | C2 | 0.5° | 0.2° |
| C6 | C5 | C4 | C3 | 0.2° | 0.5° |
| C6 | C5 | C4 | BR | 179.2° | 179.8° |
| C6 | C1 | O1 | C2 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C6 | C1 | C2 | C3 | 0.5° | 0.0° |
| C6 | C1 | C2 | O2 | 179.4° | 180.0° |
| C6 | C1 | O1 | H3 | 180.0° | 90.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| O1 | C1 | C2 | C3 | 179.8° | 180.0° |
| O1 | C1 | C2 | O2 | 0.3° | 0.0° |
| O1 | C1 | C6 | H4 | 0.2° | 0.2° |
| C5 | C4 | C3 | BR | 179.1° | 179.7° |
| C5 | C4 | C3 | C2 | 0.2° | 0.2° |
| C5 | C4 | C3 | O3 | 179.6° | 179.7° |
| C4 | C5 | C6 | H4 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | O2 | 179.9° | 180.0° |
| C1 | C2 | C3 | O3 | 180.0° | 180.0° |
| C1 | C2 | O2 | H2 | 180.0° | 89.9° |
| C2 | C1 | O1 | H3 | 0.3° | 90.0° |
| C2 | C1 | C6 | H4 | 179.5° | 179.8° |
| C4 | C3 | C2 | O3 | 179.8° | 180.0° |
| C4 | C3 | C2 | O2 | 179.8° | 180.0° |
| C4 | C3 | O3 | H1 | 180.0° | 90.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| BR | C4 | C3 | C2 | 179.3° | 180.0° |
| BR | C4 | C3 | O3 | 0.6° | 0.0° |
| BR | C4 | C5 | H5 | 0.8° | 0.2° |
| C2 | C3 | O3 | H1 | 0.1° | 90.0° |
| C3 | C2 | O2 | H2 | 0.1° | 90.0° |
| O2 | C2 | C3 | O3 | 0.1° | 0.0° |
| H4 | C6 | C5 | H5 | 0.1° | 0.4° |
