TZ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.35Å | 1.36Å | |
| C2 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.37Å | Aromatic |
| O | C3 | sing | 1.36Å | 1.37Å | |
| O | C4 | sing | 1.43Å | 1.45Å | |
| C3 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C | F | sing | 1.35Å | 1.36Å | |
| C | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.44Å | |
| C5 | C6 | doub | 1.33Å | 1.33Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C1 | 119.1° | 120.1° |
| F1 | C2 | C3 | 118.2° | 120.0° |
| C1 | C2 | C3 | 122.6° | 119.8° |
| C2 | C1 | C | 116.6° | 120.5° |
| C2 | C1 | H5 | 121.7° | 119.7° |
| C2 | C3 | O | 117.5° | 121.4° |
| C2 | C3 | C7 | 119.0° | 119.7° |
| C1 | C | F | 117.9° | 119.9° |
| C1 | C | C8 | 123.9° | 120.3° |
| C | C1 | H5 | 121.7° | 119.8° |
| C3 | O | C4 | 119.3° | 117.1° |
| O | C3 | C7 | 123.1° | 118.9° |
| O | C4 | C5 | 116.0° | 110.5° |
| O | C4 | H1 | 107.8° | 109.3° |
| O | C4 | H7 | 107.8° | 109.2° |
| C3 | C7 | C8 | 119.1° | 120.1° |
| C3 | C7 | C6 | 117.5° | 118.4° |
| C4 | C5 | C6 | 121.8° | 120.0° |
| C5 | C4 | H1 | 107.8° | 109.2° |
| C4 | C5 | H2 | 119.1° | 120.0° |
| C5 | C4 | H7 | 107.8° | 109.2° |
| F | C | C8 | 118.1° | 119.9° |
| C | C8 | C7 | 118.5° | 119.6° |
| C | C8 | H4 | 120.7° | 120.2° |
| C8 | C7 | C6 | 123.3° | 121.5° |
| C7 | C8 | H4 | 120.7° | 120.2° |
| C7 | C6 | C5 | 120.6° | 118.1° |
| C7 | C6 | H3 | 119.7° | 120.9° |
| C6 | C5 | H2 | 119.1° | 120.0° |
| C5 | C6 | H3 | 119.7° | 121.0° |
| H1 | C4 | H7 | 109.4° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C1 | C3 | 176.0° | 180.0° |
| F1 | C2 | C1 | C | 174.8° | 179.9° |
| F1 | C2 | C3 | O | 14.4° | 0.0° |
| F1 | C2 | C3 | C7 | 171.4° | 179.9° |
| F1 | C2 | C1 | H5 | 5.2° | 0.0° |
| C2 | C1 | C | H5 | 180.0° | 180.0° |
| C1 | C2 | C3 | O | 169.5° | 180.0° |
| C1 | C2 | C3 | C7 | 4.7° | 0.1° |
| C2 | C1 | C | F | 173.5° | 180.0° |
| C2 | C1 | C | C8 | 2.6° | 0.0° |
| C3 | C2 | C1 | C | 1.2° | 0.0° |
| C2 | C3 | O | C7 | 173.9° | 179.9° |
| C2 | C3 | O | C4 | 179.3° | 146.4° |
| C2 | C3 | C7 | C8 | 4.4° | 0.0° |
| C2 | C3 | C7 | C6 | 172.4° | 179.9° |
| C3 | C2 | C1 | H5 | 178.8° | 180.0° |
| C1 | C | F | C8 | 176.4° | 179.9° |
| C1 | C | C8 | C7 | 2.8° | 0.1° |
| C1 | C | C8 | H4 | 177.2° | 179.9° |
| C3 | O | C4 | C5 | 5.6° | 48.1° |
| O | C3 | C7 | C8 | 169.4° | 180.0° |
| O | C3 | C7 | C6 | 13.8° | 0.0° |
| C3 | O | C4 | H1 | 126.6° | 72.2° |
| C3 | O | C4 | H7 | 115.4° | 168.3° |
| C4 | O | C3 | C7 | 5.4° | 33.7° |
| O | C4 | C5 | H1 | 121.0° | 120.3° |
| O | C4 | C5 | H7 | 121.0° | 120.2° |
| O | C4 | C5 | C6 | 8.5° | 31.3° |
| O | C4 | H1 | H7 | 117.0° | 119.5° |
| O | C4 | C5 | H2 | 171.5° | 148.7° |
| C3 | C7 | C8 | C | 0.9° | 0.0° |
| C3 | C7 | C8 | C6 | 176.6° | 180.0° |
| C3 | C7 | C6 | C5 | 10.6° | 16.4° |
| C3 | C7 | C6 | H3 | 169.4° | 163.6° |
| C3 | C7 | C8 | H4 | 179.1° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.6° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | H1 | H7 | 117.0° | 119.4° |
| C4 | C5 | C6 | H3 | 179.7° | 179.5° |
| F | C | C8 | C7 | 173.4° | 180.0° |
| F | C | C8 | H4 | 6.6° | 0.0° |
| F | C | C1 | H5 | 6.5° | 0.0° |
| C | C8 | C7 | H4 | 180.0° | 180.0° |
| C | C8 | C7 | C6 | 175.7° | 180.0° |
| C8 | C | C1 | H5 | 177.4° | 179.9° |
| C8 | C7 | C6 | C5 | 172.7° | 163.6° |
| C8 | C7 | C6 | H3 | 7.3° | 16.4° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | H2 | 179.7° | 179.4° |
| C6 | C7 | C8 | H4 | 4.3° | 0.0° |
| C6 | C5 | C4 | H1 | 129.4° | 89.0° |
| C6 | C5 | C4 | H7 | 112.5° | 151.5° |
| H1 | C4 | C5 | H2 | 50.6° | 91.0° |
| H2 | C5 | C6 | H3 | 0.3° | 0.6° |
| H2 | C5 | C4 | H7 | 67.5° | 28.4° |
