3FA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.36Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | F1 | sing | 1.35Å | 1.35Å | |
| C3 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | O2 | sing | 1.36Å | 1.36Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | HO1 | 109.5° | 106.8° |
| O1 | C1 | C3 | 119.6° | 120.1° |
| O1 | C1 | C2 | 120.9° | 120.1° |
| C3 | C1 | C2 | 119.5° | 119.8° |
| C1 | C3 | F1 | 118.8° | 120.0° |
| C1 | C3 | C5 | 120.6° | 120.0° |
| C1 | C2 | C4 | 120.2° | 119.9° |
| C1 | C2 | O2 | 119.5° | 120.0° |
| F1 | C3 | C5 | 120.6° | 120.0° |
| C3 | C5 | C6 | 119.7° | 120.1° |
| C3 | C5 | H5 | 120.1° | 120.0° |
| C6 | C5 | H5 | 120.1° | 119.9° |
| C5 | C6 | C4 | 119.8° | 120.2° |
| C5 | C6 | H6 | 120.1° | 119.9° |
| C4 | C6 | H6 | 120.1° | 119.9° |
| C6 | C4 | C2 | 120.2° | 120.0° |
| C6 | C4 | H4 | 119.9° | 120.0° |
| C2 | C4 | H4 | 119.9° | 120.0° |
| C4 | C2 | O2 | 120.3° | 120.1° |
| C2 | O2 | HO2 | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C3 | C2 | 178.7° | 179.4° |
| O1 | C1 | C3 | F1 | 2.1° | 0.3° |
| O1 | C1 | C3 | C5 | 178.0° | 180.0° |
| O1 | C1 | C2 | C4 | 178.4° | 180.0° |
| O1 | C1 | C2 | O2 | 2.8° | 0.3° |
| HO1 | O1 | C1 | C3 | 72.6° | 90.0° |
| HO1 | O1 | C1 | C2 | 106.1° | 90.6° |
| C1 | C3 | F1 | C5 | 179.9° | 179.7° |
| C1 | C3 | C5 | C6 | 0.3° | 0.3° |
| C1 | C3 | C5 | H5 | 179.7° | 179.7° |
| C3 | C1 | C2 | C4 | 0.3° | 0.6° |
| C3 | C1 | C2 | O2 | 178.5° | 179.7° |
| C2 | C1 | C3 | F1 | 179.1° | 179.7° |
| C2 | C1 | C3 | C5 | 0.8° | 0.6° |
| C1 | C2 | C4 | C6 | 0.6° | 0.3° |
| C1 | C2 | C4 | O2 | 178.8° | 179.8° |
| C1 | C2 | C4 | H4 | 179.4° | 179.7° |
| C1 | C2 | O2 | HO2 | 66.7° | 90.3° |
| F1 | C3 | C5 | C6 | 179.6° | 179.9° |
| F1 | C3 | C5 | H5 | 0.4° | 0.0° |
| C3 | C5 | C6 | H5 | 180.0° | 179.9° |
| C3 | C5 | C6 | C4 | 0.6° | 0.1° |
| C3 | C5 | C6 | H6 | 179.4° | 180.0° |
| C5 | C6 | C4 | H6 | 180.0° | 179.9° |
| C5 | C6 | C4 | C2 | 1.0° | 0.1° |
| C5 | C6 | C4 | H4 | 179.0° | 180.0° |
| H5 | C5 | C6 | C4 | 179.5° | 180.0° |
| H5 | C5 | C6 | H6 | 0.6° | 0.0° |
| C6 | C4 | C2 | H4 | 180.0° | 179.9° |
| C6 | C4 | C2 | O2 | 179.4° | 179.9° |
| H6 | C6 | C4 | C2 | 179.0° | 180.0° |
| H6 | C6 | C4 | H4 | 1.0° | 0.0° |
| C4 | C2 | O2 | HO2 | 112.1° | 90.0° |
| H4 | C4 | C2 | O2 | 0.6° | 0.0° |
