PFB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.42Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | F2 | sing | 1.35Å | 1.30Å | |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | F3 | sing | 1.35Å | 1.30Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | F4 | sing | 1.35Å | 1.31Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | F5 | sing | 1.35Å | 1.30Å | |
| C6 | F6 | sing | 1.35Å | 1.32Å | |
| C7 | O1 | sing | 1.43Å | 1.40Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.5° | 120.0° |
| C2 | C1 | C7 | 116.1° | 120.0° |
| C1 | C2 | C3 | 120.5° | 120.1° |
| C1 | C2 | F2 | 118.9° | 119.9° |
| C6 | C1 | C7 | 122.1° | 120.0° |
| C1 | C6 | C5 | 117.2° | 120.0° |
| C1 | C6 | F6 | 122.5° | 120.0° |
| C1 | C7 | O1 | 108.5° | 109.5° |
| C1 | C7 | H71 | 112.5° | 109.5° |
| C1 | C7 | H72 | 112.6° | 109.5° |
| C3 | C2 | F2 | 120.6° | 120.0° |
| C2 | C3 | C4 | 120.3° | 119.9° |
| C2 | C3 | F3 | 121.7° | 120.1° |
| C4 | C3 | F3 | 118.0° | 120.0° |
| C3 | C4 | C5 | 119.5° | 120.0° |
| C3 | C4 | F4 | 117.0° | 120.0° |
| C5 | C4 | F4 | 123.4° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C4 | C5 | F5 | 120.3° | 120.0° |
| C6 | C5 | F5 | 118.7° | 120.0° |
| C5 | C6 | F6 | 120.2° | 120.0° |
| O1 | C7 | H71 | 112.6° | 109.5° |
| O1 | C7 | H72 | 112.6° | 109.4° |
| C7 | O1 | HO1 | 108.5° | 106.8° |
| H71 | C7 | H72 | 97.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 173.6° | 179.7° |
| C1 | C2 | C3 | F2 | 179.4° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | F3 | 179.4° | 179.9° |
| C2 | C1 | C6 | C5 | 0.6° | 0.6° |
| C2 | C1 | C6 | F6 | 179.9° | 179.9° |
| C2 | C1 | C7 | O1 | 127.3° | 90.0° |
| C2 | C1 | C7 | H71 | 107.4° | 30.1° |
| C2 | C1 | C7 | H72 | 2.0° | 150.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.2° |
| C6 | C1 | C2 | F2 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.6° |
| C1 | C6 | C5 | F6 | 179.3° | 179.4° |
| C1 | C6 | C5 | F5 | 179.9° | 179.8° |
| C6 | C1 | C7 | O1 | 58.8° | 90.3° |
| C6 | C1 | C7 | H71 | 66.5° | 149.7° |
| C6 | C1 | C7 | H72 | 175.9° | 29.7° |
| C7 | C1 | C2 | C3 | 173.3° | 180.0° |
| C7 | C1 | C2 | F2 | 6.1° | 0.0° |
| C7 | C1 | C6 | C5 | 172.9° | 179.7° |
| C7 | C1 | C6 | F6 | 6.3° | 0.3° |
| C1 | C7 | O1 | H71 | 125.2° | 120.1° |
| C1 | C7 | O1 | H72 | 125.3° | 120.0° |
| C1 | C7 | H71 | H72 | 118.5° | 120.0° |
| C1 | C7 | O1 | HO1 | 180.0° | 180.0° |
| C2 | C3 | C4 | F3 | 179.3° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | F4 | 178.9° | 180.0° |
| F2 | C2 | C3 | C4 | 179.5° | 180.0° |
| F2 | C2 | C3 | F3 | 1.2° | 0.0° |
| C3 | C4 | C5 | F4 | 179.3° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C3 | C4 | C5 | F5 | 179.6° | 179.9° |
| F3 | C3 | C4 | C5 | 178.9° | 180.0° |
| F3 | C3 | C4 | F4 | 1.7° | 0.0° |
| C4 | C5 | C6 | F5 | 180.0° | 179.6° |
| C4 | C5 | C6 | F6 | 179.4° | 180.0° |
| F4 | C4 | C5 | C6 | 178.9° | 179.6° |
| F4 | C4 | C5 | F5 | 1.1° | 0.0° |
| F5 | C5 | C6 | F6 | 0.6° | 0.4° |
| O1 | C7 | H71 | H72 | 118.5° | 120.0° |
| H71 | C7 | O1 | HO1 | 54.7° | 59.9° |
| H72 | C7 | O1 | HO1 | 54.7° | 60.0° |
