DFB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | sing | 1.43Å | 1.27Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C7 | C1 | sing | 1.51Å | 1.47Å | |
| C7 | HC71 | sing | 1.09Å | 1.11Å | |
| C7 | HC72 | sing | 1.09Å | 1.12Å | |
| C1 | C2 | doub | 1.38Å | 1.46Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | F2 | sing | 1.35Å | 1.32Å | |
| C2 | C3 | sing | 1.39Å | 1.45Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.10Å | |
| C3 | F3 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O1 | HO1 | 119.5° | 106.9° |
| O1 | C7 | C1 | 119.5° | 109.5° |
| O1 | C7 | HC71 | 108.6° | 109.5° |
| O1 | C7 | HC72 | 108.6° | 109.5° |
| C1 | C7 | HC71 | 108.6° | 109.5° |
| C1 | C7 | HC72 | 108.6° | 109.5° |
| C7 | C1 | C2 | 126.1° | 120.0° |
| C7 | C1 | C6 | 116.0° | 120.0° |
| HC71 | C7 | HC72 | 101.4° | 109.4° |
| C2 | C1 | C6 | 117.7° | 120.0° |
| C1 | C2 | F2 | 125.1° | 120.0° |
| C1 | C2 | C3 | 118.6° | 119.9° |
| C1 | C6 | C5 | 121.2° | 120.1° |
| C1 | C6 | HC6 | 119.7° | 120.0° |
| F2 | C2 | C3 | 116.3° | 120.0° |
| C2 | C3 | C4 | 120.3° | 119.9° |
| C2 | C3 | F3 | 117.5° | 120.1° |
| C5 | C6 | HC6 | 119.1° | 119.9° |
| C6 | C5 | C4 | 122.2° | 120.0° |
| C6 | C5 | HC5 | 118.9° | 120.0° |
| C4 | C5 | HC5 | 118.9° | 120.0° |
| C5 | C4 | C3 | 119.9° | 120.0° |
| C5 | C4 | HC4 | 120.6° | 120.0° |
| C3 | C4 | HC4 | 119.5° | 120.0° |
| C4 | C3 | F3 | 122.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | C1 | HC71 | 125.3° | 120.0° |
| O1 | C7 | C1 | HC72 | 125.3° | 120.0° |
| O1 | C7 | HC71 | HC72 | 114.3° | 120.0° |
| O1 | C7 | C1 | C2 | 82.4° | 179.7° |
| O1 | C7 | C1 | C6 | 93.7° | 0.0° |
| HO1 | O1 | C7 | C1 | 180.0° | 180.0° |
| HO1 | O1 | C7 | HC71 | 54.7° | 60.0° |
| HO1 | O1 | C7 | HC72 | 54.8° | 60.0° |
| C1 | C7 | HC71 | HC72 | 114.2° | 120.0° |
| C7 | C1 | C2 | C6 | 176.1° | 179.8° |
| C7 | C1 | C2 | F2 | 3.2° | 0.2° |
| C7 | C1 | C2 | C3 | 175.5° | 179.8° |
| C7 | C1 | C6 | C5 | 176.8° | 180.0° |
| C7 | C1 | C6 | HC6 | 3.2° | 0.1° |
| HC71 | C7 | C1 | C2 | 152.3° | 59.7° |
| HC71 | C7 | C1 | C6 | 31.6° | 120.0° |
| HC72 | C7 | C1 | C2 | 42.8° | 60.3° |
| HC72 | C7 | C1 | C6 | 141.1° | 120.0° |
| C1 | C2 | F2 | C3 | 178.6° | 179.6° |
| C2 | C1 | C6 | C5 | 0.3° | 0.3° |
| C2 | C1 | C6 | HC6 | 179.7° | 179.8° |
| C1 | C2 | C3 | C4 | 0.8° | 0.4° |
| C1 | C2 | C3 | F3 | 179.4° | 179.8° |
| C6 | C1 | C2 | F2 | 179.2° | 180.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.5° |
| C1 | C6 | C5 | HC6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 1.2° | 0.0° |
| C1 | C6 | C5 | HC5 | 178.8° | 180.0° |
| F2 | C2 | C3 | C4 | 179.5° | 180.0° |
| F2 | C2 | C3 | F3 | 0.7° | 0.2° |
| C2 | C3 | C4 | C5 | 0.0° | 0.2° |
| C2 | C3 | C4 | F3 | 179.8° | 179.8° |
| C2 | C3 | C4 | HC4 | 180.0° | 179.8° |
| C6 | C5 | C4 | HC5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.0° | 0.0° |
| C6 | C5 | C4 | HC4 | 179.0° | 180.0° |
| HC6 | C6 | C5 | C4 | 178.9° | 180.0° |
| HC6 | C6 | C5 | HC5 | 1.2° | 0.1° |
| C5 | C4 | C3 | HC4 | 180.0° | 180.0° |
| C5 | C4 | C3 | F3 | 179.8° | 180.0° |
| HC5 | C5 | C4 | C3 | 179.0° | 180.0° |
| HC5 | C5 | C4 | HC4 | 1.0° | 0.0° |
| HC4 | C4 | C3 | F3 | 0.2° | 0.0° |
