JIF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C3 | sing | 1.35Å | 1.35Å | |
| F1 | C4 | sing | 1.35Å | 1.34Å | |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | F | sing | 1.35Å | 1.35Å | |
| C5 | C | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.36Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| O | H2 | sing | 0.97Å | 0.95Å | |
| C | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C3 | C4 | 118.4° | 120.0° |
| F2 | C3 | C2 | 119.9° | 120.0° |
| F1 | C4 | C3 | 120.2° | 120.0° |
| F1 | C4 | C5 | 121.0° | 120.0° |
| C4 | C3 | C2 | 121.7° | 120.0° |
| C3 | C4 | C5 | 118.8° | 120.0° |
| C3 | C2 | C1 | 118.3° | 120.0° |
| C3 | C2 | H1 | 120.9° | 120.1° |
| C4 | C5 | F | 118.5° | 120.0° |
| C4 | C5 | C | 121.7° | 120.0° |
| C2 | C1 | C | 121.1° | 120.0° |
| C2 | C1 | O | 119.9° | 120.0° |
| C1 | C2 | H1 | 120.9° | 120.0° |
| F | C5 | C | 119.8° | 120.0° |
| C5 | C | C1 | 118.3° | 120.0° |
| C5 | C | H3 | 120.8° | 120.0° |
| C | C1 | O | 119.0° | 120.0° |
| C1 | C | H3 | 120.8° | 120.0° |
| C1 | O | H2 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C3 | C4 | F1 | 2.3° | 0.0° |
| F2 | C3 | C4 | C2 | 179.0° | 180.0° |
| F2 | C3 | C4 | C5 | 179.6° | 180.0° |
| F2 | C3 | C2 | C1 | 179.7° | 180.0° |
| F2 | C3 | C2 | H1 | 0.3° | 0.0° |
| F1 | C4 | C3 | C5 | 178.2° | 180.0° |
| F1 | C4 | C3 | C2 | 176.7° | 180.0° |
| F1 | C4 | C5 | F | 2.0° | 0.0° |
| F1 | C4 | C5 | C | 176.7° | 180.0° |
| C4 | C3 | C2 | C1 | 1.3° | 0.0° |
| C3 | C4 | C5 | F | 179.8° | 180.0° |
| C3 | C4 | C5 | C | 1.5° | 0.0° |
| C4 | C3 | C2 | H1 | 178.7° | 180.0° |
| C2 | C3 | C4 | C5 | 1.4° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 1.3° | 0.0° |
| C3 | C2 | C1 | O | 179.7° | 179.7° |
| C4 | C5 | F | C | 178.7° | 180.0° |
| C4 | C5 | C | C1 | 1.4° | 0.0° |
| C4 | C5 | C | H3 | 178.6° | 179.7° |
| C2 | C1 | C | C5 | 1.3° | 0.0° |
| C2 | C1 | C | O | 179.0° | 179.7° |
| C2 | C1 | O | H2 | 180.0° | 90.3° |
| C2 | C1 | C | H3 | 178.7° | 179.7° |
| F | C5 | C | C1 | 179.9° | 180.0° |
| F | C5 | C | H3 | 0.1° | 0.3° |
| C5 | C | C1 | H3 | 180.0° | 179.7° |
| C5 | C | C1 | O | 179.7° | 179.7° |
| C | C1 | C2 | H1 | 178.8° | 180.0° |
| C | C1 | O | H2 | 1.0° | 90.0° |
| O | C1 | C2 | H1 | 0.2° | 0.2° |
| O | C1 | C | H3 | 0.3° | 0.0° |
