HFB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F6 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | F1 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | F5 | sing | 1.35Å | 1.35Å | |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | F4 | sing | 1.35Å | 1.34Å | |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | F3 | sing | 1.35Å | 1.34Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | F2 | sing | 1.35Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F6 | C6 | C1 | 120.5° | 120.0° |
| F6 | C6 | C5 | 119.7° | 120.0° |
| C1 | C6 | C5 | 119.8° | 120.0° |
| C6 | C1 | F1 | 120.5° | 120.0° |
| C6 | C1 | C2 | 120.0° | 120.0° |
| C6 | C5 | F5 | 120.9° | 120.0° |
| C6 | C5 | C4 | 120.0° | 120.0° |
| F1 | C1 | C2 | 119.5° | 119.9° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C1 | C2 | F2 | 120.6° | 120.1° |
| F5 | C5 | C4 | 119.1° | 120.1° |
| C5 | C4 | F4 | 118.6° | 119.9° |
| C5 | C4 | C3 | 120.2° | 120.0° |
| F4 | C4 | C3 | 121.2° | 120.0° |
| C4 | C3 | F3 | 120.8° | 120.0° |
| C4 | C3 | C2 | 120.1° | 120.0° |
| F3 | C3 | C2 | 119.0° | 120.0° |
| C3 | C2 | F2 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F6 | C6 | C1 | C5 | 179.5° | 179.7° |
| F6 | C6 | C1 | F1 | 0.2° | 0.0° |
| F6 | C6 | C1 | C2 | 179.4° | 180.0° |
| F6 | C6 | C5 | F5 | 0.1° | 0.0° |
| F6 | C6 | C5 | C4 | 179.7° | 180.0° |
| C6 | C1 | F1 | C2 | 179.7° | 180.0° |
| C1 | C6 | C5 | F5 | 179.5° | 179.7° |
| C1 | C6 | C5 | C4 | 0.2° | 0.3° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | C2 | F2 | 179.9° | 179.9° |
| C5 | C6 | C1 | F1 | 179.7° | 179.8° |
| C5 | C6 | C1 | C2 | 0.0° | 0.3° |
| C6 | C5 | F5 | C4 | 179.7° | 180.0° |
| C6 | C5 | C4 | F4 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| F1 | C1 | C2 | C3 | 180.0° | 180.0° |
| F1 | C1 | C2 | F2 | 0.4° | 0.1° |
| C1 | C2 | C3 | C4 | 0.5° | 0.3° |
| C1 | C2 | C3 | F3 | 179.7° | 180.0° |
| C1 | C2 | C3 | F2 | 179.5° | 179.9° |
| F5 | C5 | C4 | F4 | 0.4° | 0.0° |
| F5 | C5 | C4 | C3 | 179.7° | 180.0° |
| C5 | C4 | F4 | C3 | 180.0° | 180.0° |
| C5 | C4 | C3 | F3 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.3° |
| F4 | C4 | C3 | F3 | 0.1° | 0.1° |
| F4 | C4 | C3 | C2 | 179.7° | 179.7° |
| C4 | C3 | F3 | C2 | 179.8° | 179.8° |
| C4 | C3 | C2 | F2 | 180.0° | 179.7° |
| F3 | C3 | C2 | F2 | 0.1° | 0.1° |
