W65
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C8 | sing | 1.40Å | 1.35Å | |
| C8 | C1 | sing | 1.51Å | 1.47Å | |
| C8 | F1 | sing | 1.40Å | 1.34Å | |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.47Å | 1.49Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C8 | C1 | 112.0° | 109.5° |
| F2 | C8 | F1 | 106.8° | 109.5° |
| F2 | C8 | H6 | 112.3° | 109.4° |
| C1 | C8 | F1 | 102.7° | 109.5° |
| C8 | C1 | O1 | 118.1° | 120.0° |
| C8 | C1 | C2 | 120.5° | 120.1° |
| C1 | C8 | H6 | 110.3° | 109.5° |
| F1 | C8 | H6 | 112.4° | 109.5° |
| C6 | C7 | C2 | 119.7° | 119.8° |
| C7 | C6 | C5 | 120.6° | 120.2° |
| C7 | C6 | H4 | 119.7° | 119.9° |
| C6 | C7 | H5 | 120.1° | 120.1° |
| C7 | C2 | C1 | 119.9° | 120.1° |
| C7 | C2 | C3 | 118.8° | 119.7° |
| C2 | C7 | H5 | 120.2° | 120.1° |
| C6 | C5 | C4 | 120.6° | 120.3° |
| C6 | C5 | H3 | 119.7° | 119.8° |
| C5 | C6 | H4 | 119.7° | 119.9° |
| O1 | C1 | C2 | 121.4° | 120.0° |
| C1 | C2 | C3 | 120.7° | 120.2° |
| C2 | C3 | C4 | 120.8° | 119.8° |
| C2 | C3 | H1 | 119.6° | 120.0° |
| C5 | C4 | C3 | 119.3° | 120.2° |
| C5 | C4 | H2 | 120.4° | 119.9° |
| C4 | C5 | H3 | 119.7° | 119.8° |
| C4 | C3 | H1 | 119.6° | 120.1° |
| C3 | C4 | H2 | 120.3° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C8 | C1 | F1 | 114.3° | 120.0° |
| F2 | C8 | C1 | H6 | 125.8° | 119.9° |
| F2 | C8 | F1 | H6 | 123.6° | 120.0° |
| F2 | C8 | C1 | O1 | 4.6° | 136.9° |
| F2 | C8 | C1 | C2 | 175.8° | 43.5° |
| C1 | C8 | F1 | H6 | 118.5° | 120.0° |
| C8 | C1 | C2 | C7 | 19.6° | 6.1° |
| C8 | C1 | O1 | C2 | 179.6° | 179.7° |
| C8 | C1 | C2 | C3 | 169.2° | 174.2° |
| F1 | C8 | C1 | O1 | 109.6° | 16.8° |
| F1 | C8 | C1 | C2 | 70.0° | 163.5° |
| C6 | C7 | C2 | H5 | 180.0° | 179.4° |
| C7 | C6 | C5 | H4 | 180.0° | 179.7° |
| C6 | C7 | C2 | C1 | 174.2° | 179.6° |
| C6 | C7 | C2 | C3 | 2.8° | 0.6° |
| C7 | C6 | C5 | C4 | 0.8° | 0.4° |
| C7 | C6 | C5 | H3 | 179.2° | 179.7° |
| C2 | C7 | C6 | C5 | 0.2° | 0.6° |
| C7 | C2 | C1 | O1 | 160.8° | 173.6° |
| C7 | C2 | C1 | C3 | 171.3° | 179.8° |
| C7 | C2 | C3 | C4 | 4.6° | 0.3° |
| C7 | C2 | C3 | H1 | 175.4° | 179.7° |
| C2 | C7 | C6 | H4 | 179.8° | 179.7° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 1.0° | 0.0° |
| C6 | C5 | C4 | H2 | 179.0° | 180.0° |
| C5 | C6 | C7 | H5 | 179.8° | 180.0° |
| O1 | C1 | C2 | C3 | 10.4° | 6.2° |
| O1 | C1 | C8 | H6 | 130.4° | 103.2° |
| C1 | C2 | C3 | C4 | 176.0° | 180.0° |
| C1 | C2 | C3 | H1 | 4.0° | 0.0° |
| C1 | C2 | C7 | H5 | 5.8° | 0.3° |
| C2 | C1 | C8 | H6 | 50.0° | 76.5° |
| C2 | C3 | C4 | C5 | 3.7° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H2 | 176.3° | 180.0° |
| C3 | C2 | C7 | H5 | 177.2° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H1 | 176.3° | 180.0° |
| C4 | C5 | C6 | H4 | 179.2° | 180.0° |
| C3 | C4 | C5 | H3 | 179.0° | 179.9° |
| H1 | C3 | C4 | H2 | 3.7° | 0.0° |
| H2 | C4 | C5 | H3 | 1.0° | 0.1° |
| H3 | C5 | C6 | H4 | 0.8° | 0.1° |
| H4 | C6 | C7 | H5 | 0.2° | 0.3° |
