QPK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C3 | sing | 1.35Å | 1.35Å | |
| CL | C2 | sing | 1.74Å | 1.73Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| O | C4 | sing | 1.36Å | 1.35Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | F | sing | 1.35Å | 1.35Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.08Å | 1.08Å | |
| O | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C3 | C2 | 119.3° | 120.0° |
| F1 | C3 | C4 | 119.1° | 120.0° |
| CL | C2 | C3 | 119.5° | 120.0° |
| CL | C2 | C1 | 120.6° | 120.0° |
| C2 | C3 | C4 | 121.7° | 120.0° |
| C3 | C2 | C1 | 119.8° | 120.0° |
| C3 | C4 | O | 121.1° | 120.1° |
| C3 | C4 | C5 | 116.6° | 119.9° |
| C2 | C1 | C | 120.1° | 120.1° |
| C2 | C1 | H1 | 120.0° | 119.9° |
| O | C4 | C5 | 122.3° | 120.1° |
| C4 | O | H3 | 109.5° | 113.9° |
| C4 | C5 | C | 123.1° | 120.0° |
| C4 | C5 | F | 117.4° | 120.0° |
| C1 | C | C5 | 118.7° | 120.1° |
| C | C1 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | 120.6° | 119.9° |
| C | C5 | F | 119.4° | 120.0° |
| C5 | C | H2 | 120.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C3 | C2 | CL | 3.2° | 0.0° |
| F1 | C3 | C2 | C4 | 180.0° | 180.0° |
| F1 | C3 | C2 | C1 | 178.9° | 179.9° |
| F1 | C3 | C4 | O | 1.3° | 0.0° |
| F1 | C3 | C4 | C5 | 180.0° | 179.9° |
| CL | C2 | C3 | C1 | 177.9° | 180.0° |
| CL | C2 | C3 | C4 | 176.8° | 180.0° |
| CL | C2 | C1 | C | 176.8° | 180.0° |
| CL | C2 | C1 | H1 | 3.2° | 0.3° |
| C2 | C3 | C4 | O | 178.7° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C1 | C | 1.0° | 0.0° |
| C3 | C2 | C1 | H1 | 178.9° | 179.7° |
| C4 | C3 | C2 | C1 | 1.1° | 0.0° |
| C3 | C4 | O | C5 | 178.6° | 179.9° |
| C3 | C4 | C5 | C | 1.2° | 0.1° |
| C3 | C4 | C5 | F | 175.3° | 180.0° |
| C3 | C4 | O | H3 | 180.0° | 90.0° |
| C2 | C1 | C | H1 | 180.0° | 179.7° |
| C2 | C1 | C | C5 | 0.1° | 0.0° |
| C2 | C1 | C | H2 | 179.8° | 179.7° |
| O | C4 | C5 | C | 179.9° | 179.9° |
| O | C4 | C5 | F | 3.4° | 0.1° |
| C4 | C5 | C | C1 | 1.3° | 0.0° |
| C4 | C5 | C | F | 176.5° | 180.0° |
| C4 | C5 | C | H2 | 178.7° | 179.7° |
| C5 | C4 | O | H3 | 1.4° | 90.1° |
| C1 | C | C5 | H2 | 180.0° | 179.8° |
| C1 | C | C5 | F | 175.1° | 180.0° |
| C5 | C | C1 | H1 | 179.9° | 179.7° |
| F | C5 | C | H2 | 4.9° | 0.2° |
| H1 | C1 | C | H2 | 0.2° | 0.0° |
