9TZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| F1 | C2 | sing | 1.35Å | 1.36Å | |
| C2 | C1 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C8 | sing | 1.48Å | 1.51Å | |
| C8 | O2 | doub | 1.21Å | 1.30Å | |
| C8 | O1 | sing | 1.35Å | 1.25Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 117.5° | 120.3° |
| C3 | C4 | C5 | 122.1° | 120.2° |
| C3 | C4 | H1 | 118.9° | 119.9° |
| C4 | C3 | H5 | 121.3° | 119.9° |
| C3 | C2 | F1 | 117.6° | 120.0° |
| C3 | C2 | C1 | 122.6° | 120.1° |
| C2 | C3 | H5 | 121.3° | 119.8° |
| C4 | C5 | C7 | 116.6° | 120.1° |
| C4 | C5 | C6 | 118.9° | 119.9° |
| C5 | C4 | H1 | 118.9° | 119.9° |
| F1 | C2 | C1 | 119.5° | 119.9° |
| C2 | C1 | C6 | 120.1° | 119.8° |
| C2 | C1 | H6 | 119.9° | 120.1° |
| C7 | C5 | C6 | 124.4° | 120.0° |
| C5 | C7 | H2 | 109.5° | 109.5° |
| C5 | C7 | H3 | 109.5° | 109.5° |
| C5 | C7 | H4 | 109.4° | 109.4° |
| C5 | C6 | C1 | 118.4° | 119.7° |
| C5 | C6 | C8 | 123.1° | 120.1° |
| C1 | C6 | C8 | 118.5° | 120.2° |
| C6 | C1 | H6 | 120.0° | 120.1° |
| C6 | C8 | O2 | 114.4° | 120.0° |
| C6 | C8 | O1 | 122.3° | 119.9° |
| O2 | C8 | O1 | 123.0° | 120.1° |
| C8 | O1 | H7 | 109.5° | 116.9° |
| H2 | C7 | H3 | 109.4° | 109.4° |
| H2 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | F1 | 179.6° | 179.9° |
| C4 | C3 | C2 | C1 | 6.6° | 0.5° |
| C3 | C4 | C5 | C7 | 178.4° | 179.8° |
| C3 | C4 | C5 | C6 | 4.2° | 0.2° |
| C2 | C3 | C4 | C5 | 5.1° | 0.0° |
| C3 | C2 | F1 | C1 | 173.9° | 179.5° |
| C3 | C2 | C1 | C6 | 7.2° | 0.8° |
| C2 | C3 | C4 | H1 | 174.9° | 179.7° |
| C3 | C2 | C1 | H6 | 172.8° | 179.7° |
| C4 | C5 | C7 | C6 | 177.3° | 180.0° |
| C4 | C5 | C6 | C1 | 4.5° | 0.0° |
| C4 | C5 | C6 | C8 | 179.6° | 180.0° |
| C4 | C5 | C7 | H2 | 88.9° | 96.6° |
| C4 | C5 | C7 | H3 | 151.2° | 143.5° |
| C4 | C5 | C7 | H4 | 31.2° | 23.4° |
| C5 | C4 | C3 | H5 | 174.8° | 180.0° |
| F1 | C2 | C1 | C6 | 179.2° | 179.7° |
| F1 | C2 | C3 | H5 | 0.4° | 0.0° |
| F1 | C2 | C1 | H6 | 0.8° | 0.2° |
| C2 | C1 | C6 | C5 | 5.9° | 0.5° |
| C2 | C1 | C6 | H6 | 180.0° | 179.5° |
| C2 | C1 | C6 | C8 | 178.0° | 179.5° |
| C1 | C2 | C3 | H5 | 173.4° | 179.5° |
| C7 | C5 | C6 | C1 | 178.3° | 180.0° |
| C7 | C5 | C6 | C8 | 2.4° | 0.0° |
| C7 | C5 | C4 | H1 | 1.6° | 0.0° |
| C5 | C7 | H2 | H3 | 120.0° | 120.0° |
| C5 | C7 | H2 | H4 | 120.0° | 120.0° |
| C5 | C7 | H3 | H4 | 120.0° | 120.0° |
| C5 | C6 | C1 | C8 | 176.1° | 180.0° |
| C5 | C6 | C8 | O2 | 20.8° | 6.3° |
| C5 | C6 | C8 | O1 | 165.6° | 173.8° |
| C6 | C5 | C4 | H1 | 175.8° | 179.9° |
| C6 | C5 | C7 | H2 | 88.4° | 83.4° |
| C6 | C5 | C7 | H3 | 31.6° | 36.6° |
| C6 | C5 | C7 | H4 | 151.6° | 156.6° |
| C5 | C6 | C1 | H6 | 174.1° | 180.0° |
| C1 | C6 | C8 | O2 | 163.3° | 173.7° |
| C1 | C6 | C8 | O1 | 10.3° | 6.2° |
| C6 | C8 | O2 | O1 | 173.6° | 179.9° |
| C8 | C6 | C1 | H6 | 2.0° | 0.0° |
| C6 | C8 | O1 | H7 | 173.1° | 180.0° |
| O2 | C8 | O1 | H7 | 0.0° | 0.0° |
| H1 | C4 | C3 | H5 | 5.1° | 0.3° |
| H2 | C7 | H3 | H4 | 120.0° | 120.0° |
