SJ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.36Å | Aromatic |
| C8 | C3 | sing | 1.40Å | 1.37Å | Aromatic |
| F1 | C6 | sing | 1.35Å | 1.33Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C3 | sing | 1.47Å | 1.47Å | |
| C1 | CH3 | doub | 1.35Å | 1.33Å | |
| C3 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C | CH3 | sing | 1.46Å | 1.46Å | |
| C | O | doub | 1.22Å | 1.24Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C | O1 | sing | 1.35Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| CH3 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | 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) |
| C8 | C7 | C6 | 119.1° | 120.2° |
| C7 | C8 | C3 | 122.1° | 119.9° |
| C7 | C8 | H4 | 119.0° | 120.1° |
| C8 | C7 | H6 | 120.5° | 119.9° |
| C7 | C6 | F1 | 116.8° | 119.9° |
| C7 | C6 | C5 | 119.7° | 120.3° |
| C6 | C7 | H6 | 120.5° | 119.9° |
| C8 | C3 | C1 | 114.8° | 120.2° |
| C8 | C3 | C4 | 119.8° | 119.7° |
| C3 | C8 | H4 | 118.9° | 120.0° |
| F1 | C6 | C5 | 123.6° | 119.8° |
| C6 | C5 | C4 | 120.9° | 120.1° |
| C6 | C5 | H3 | 119.6° | 120.0° |
| C3 | C1 | CH3 | 128.6° | 120.0° |
| C1 | C3 | C4 | 125.0° | 120.1° |
| C3 | C1 | H1 | 115.7° | 120.0° |
| C1 | CH3 | C | 122.3° | 120.0° |
| CH3 | C1 | H1 | 115.7° | 120.0° |
| C1 | CH3 | H5 | 118.8° | 120.1° |
| C3 | C4 | C5 | 118.3° | 119.8° |
| C3 | C4 | H2 | 120.9° | 120.1° |
| CH3 | C | O | 109.8° | 120.0° |
| CH3 | C | O1 | 136.7° | 120.0° |
| C | CH3 | H5 | 118.8° | 119.9° |
| O | C | O1 | 113.2° | 120.0° |
| C5 | C4 | H2 | 120.8° | 120.1° |
| C4 | C5 | H3 | 119.5° | 119.9° |
| C | O1 | H7 | 109.5° | 113.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H6 | 180.0° | 179.4° |
| C7 | C8 | C3 | H4 | 180.0° | 179.7° |
| C8 | C7 | C6 | F1 | 179.0° | 179.7° |
| C8 | C7 | C6 | C5 | 1.2° | 0.3° |
| C7 | C8 | C3 | C1 | 178.5° | 179.8° |
| C7 | C8 | C3 | C4 | 5.0° | 0.6° |
| C6 | C7 | C8 | C3 | 3.6° | 0.6° |
| C7 | C6 | F1 | C5 | 179.8° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | C5 | H3 | 179.8° | 180.0° |
| C6 | C7 | C8 | H4 | 176.4° | 179.7° |
| C8 | C3 | C1 | C4 | 173.2° | 179.7° |
| C8 | C3 | C1 | CH3 | 171.8° | 0.3° |
| C8 | C3 | C4 | C5 | 3.8° | 0.3° |
| C8 | C3 | C1 | H1 | 8.3° | 179.5° |
| C8 | C3 | C4 | H2 | 176.2° | 179.8° |
| C3 | C8 | C7 | H6 | 176.4° | 180.0° |
| F1 | C6 | C5 | C4 | 179.9° | 180.0° |
| F1 | C6 | C5 | H3 | 0.1° | 0.0° |
| F1 | C6 | C7 | H6 | 1.0° | 0.3° |
| C6 | C5 | C4 | C3 | 1.6° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 178.4° | 180.0° |
| C5 | C6 | C7 | H6 | 178.8° | 179.7° |
| C3 | C1 | CH3 | H1 | 180.0° | 179.8° |
| C3 | C1 | CH3 | C | 168.3° | 180.0° |
| C1 | C3 | C4 | C5 | 176.7° | 180.0° |
| C1 | C3 | C4 | H2 | 3.3° | 0.1° |
| C1 | C3 | C8 | H4 | 1.5° | 0.0° |
| C3 | C1 | CH3 | H5 | 11.7° | 0.1° |
| CH3 | C1 | C3 | C4 | 1.4° | 180.0° |
| C1 | CH3 | C | H5 | 180.0° | 179.9° |
| C1 | CH3 | C | O | 169.2° | 0.1° |
| C1 | CH3 | C | O1 | 2.6° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C4 | C3 | C1 | H1 | 178.6° | 0.2° |
| C3 | C4 | C5 | H3 | 178.4° | 180.0° |
| C4 | C3 | C8 | H4 | 175.0° | 179.7° |
| CH3 | C | O | O1 | 173.9° | 179.9° |
| C | CH3 | C1 | H1 | 11.8° | 0.2° |
| CH3 | C | O1 | H7 | 171.6° | 179.9° |
| O | C | CH3 | H5 | 10.8° | 180.0° |
| O | C | O1 | H7 | 0.0° | 0.0° |
| O1 | C | CH3 | H5 | 177.4° | 0.1° |
| H1 | C1 | CH3 | H5 | 168.2° | 179.7° |
| H2 | C4 | C5 | H3 | 1.6° | 0.1° |
| H4 | C8 | C7 | H6 | 3.6° | 0.3° |
