TBP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.33Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | doub | 1.39Å | 1.46Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.44Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.45Å | Aromatic |
| C2 | BR2 | sing | 1.89Å | 1.85Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.34Å | Aromatic |
| C4 | BR4 | sing | 1.89Å | 1.85Å | |
| C5 | C6 | doub | 1.38Å | 1.28Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | BR6 | sing | 1.89Å | 1.89Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | H1 | 116.2° | 106.8° |
| O1 | C1 | C2 | 116.2° | 120.1° |
| O1 | C1 | C6 | 124.6° | 120.1° |
| C2 | C1 | C6 | 118.1° | 119.9° |
| C1 | C2 | C3 | 114.3° | 119.9° |
| C1 | C2 | BR2 | 120.0° | 120.0° |
| C1 | C6 | C5 | 119.2° | 119.9° |
| C1 | C6 | BR6 | 112.1° | 120.0° |
| C3 | C2 | BR2 | 124.7° | 120.0° |
| C2 | C3 | C4 | 122.5° | 120.1° |
| C2 | C3 | H3 | 120.5° | 120.0° |
| C4 | C3 | H3 | 117.0° | 119.9° |
| C3 | C4 | C5 | 116.3° | 120.0° |
| C3 | C4 | BR4 | 117.8° | 120.0° |
| C5 | C4 | BR4 | 125.8° | 120.0° |
| C4 | C5 | C6 | 127.8° | 120.1° |
| C4 | C5 | H5 | 118.9° | 119.9° |
| C6 | C5 | H5 | 113.3° | 120.0° |
| C5 | C6 | BR6 | 127.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 168.5° | 179.7° |
| O1 | C1 | C2 | C3 | 176.2° | 180.0° |
| O1 | C1 | C2 | BR2 | 7.0° | 0.0° |
| O1 | C1 | C6 | C5 | 178.5° | 179.8° |
| O1 | C1 | C6 | BR6 | 9.6° | 0.3° |
| H1 | O1 | C1 | C2 | 179.9° | 90.0° |
| H1 | O1 | C1 | C6 | 12.4° | 90.3° |
| C1 | C2 | C3 | BR2 | 168.6° | 180.0° |
| C1 | C2 | C3 | C4 | 9.4° | 0.0° |
| C1 | C2 | C3 | H3 | 170.6° | 180.0° |
| C2 | C1 | C6 | C5 | 14.1° | 0.5° |
| C2 | C1 | C6 | BR6 | 177.0° | 180.0° |
| C6 | C1 | C2 | C3 | 15.3° | 0.3° |
| C6 | C1 | C2 | BR2 | 175.5° | 179.7° |
| C1 | C6 | C5 | C4 | 5.6° | 0.5° |
| C1 | C6 | C5 | BR6 | 167.0° | 179.5° |
| C1 | C6 | C5 | H5 | 174.3° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.3° | 0.0° |
| C2 | C3 | C4 | BR4 | 176.4° | 180.0° |
| BR2 | C2 | C3 | C4 | 178.0° | 179.9° |
| BR2 | C2 | C3 | H3 | 2.0° | 0.0° |
| C3 | C4 | C5 | BR4 | 177.5° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.3° |
| C3 | C4 | C5 | H5 | 179.1° | 179.9° |
| H3 | C3 | C4 | C5 | 178.7° | 180.0° |
| H3 | C3 | C4 | BR4 | 3.6° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | BR6 | 172.6° | 180.0° |
| BR4 | C4 | C5 | C6 | 178.5° | 179.7° |
| BR4 | C4 | C5 | H5 | 1.6° | 0.1° |
| H5 | C5 | C6 | BR6 | 7.3° | 0.2° |
