T8O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| S | C3 | sing | 1.76Å | 1.77Å | |
| S | C4 | sing | 1.81Å | 1.92Å | |
| C1 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C | N | sing | 1.40Å | 1.39Å | |
| C4 | F | sing | 1.40Å | 1.35Å | |
| C4 | F1 | sing | 1.40Å | 1.35Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C2 | C1 | C | 121.0° | 120.0° |
| C2 | C1 | H6 | 119.5° | 120.0° |
| C1 | C2 | H7 | 119.9° | 120.0° |
| C2 | C3 | S | 120.4° | 120.0° |
| C2 | C3 | C5 | 119.5° | 120.0° |
| C3 | C2 | H7 | 119.9° | 120.0° |
| C3 | S | C4 | 98.4° | 103.0° |
| S | C3 | C5 | 120.2° | 120.0° |
| S | C4 | F | 111.0° | 109.5° |
| S | C4 | F1 | 108.8° | 109.5° |
| S | C4 | H1 | 106.1° | 109.5° |
| C1 | C | C6 | 118.1° | 120.0° |
| C1 | C | N | 120.9° | 120.0° |
| C | C1 | H6 | 119.5° | 120.0° |
| C3 | C5 | C6 | 120.2° | 120.0° |
| C3 | C5 | H2 | 119.9° | 120.0° |
| C5 | C6 | C | 120.9° | 120.0° |
| C6 | C5 | H2 | 119.9° | 120.0° |
| C5 | C6 | H3 | 119.5° | 120.0° |
| C6 | C | N | 120.9° | 120.0° |
| C | C6 | H3 | 119.6° | 120.0° |
| C | N | H4 | 109.5° | 120.0° |
| C | N | H5 | 109.4° | 120.0° |
| F | C4 | F1 | 104.5° | 109.4° |
| F | C4 | H1 | 113.3° | 109.5° |
| F1 | C4 | H1 | 113.3° | 109.5° |
| H4 | N | H5 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H7 | 180.0° | 179.8° |
| C1 | C2 | C3 | S | 179.5° | 180.0° |
| C2 | C1 | C | H6 | 180.0° | 179.9° |
| C1 | C2 | C3 | C5 | 0.5° | 0.5° |
| C2 | C1 | C | C6 | 1.6° | 0.0° |
| C2 | C1 | C | N | 177.3° | 180.0° |
| C2 | C3 | S | C5 | 179.9° | 179.5° |
| C2 | C3 | S | C4 | 74.7° | 180.0° |
| C3 | C2 | C1 | C | 0.3° | 0.3° |
| C2 | C3 | C5 | C6 | 0.0° | 0.5° |
| C2 | C3 | C5 | H2 | 180.0° | 179.8° |
| C3 | C2 | C1 | H6 | 179.7° | 179.8° |
| S | C3 | C5 | C6 | 179.9° | 180.0° |
| C3 | S | C4 | F | 149.4° | 60.0° |
| C3 | S | C4 | F1 | 96.2° | 60.0° |
| C3 | S | C4 | H1 | 26.0° | 180.0° |
| S | C3 | C5 | H2 | 0.1° | 0.3° |
| S | C3 | C2 | H7 | 0.5° | 0.2° |
| C4 | S | C3 | C5 | 105.4° | 0.5° |
| S | C4 | F | F1 | 117.0° | 120.0° |
| S | C4 | F | H1 | 119.2° | 120.0° |
| S | C4 | F1 | H1 | 117.7° | 120.0° |
| C1 | C | C6 | C5 | 2.2° | 0.0° |
| C1 | C | C6 | N | 178.9° | 180.0° |
| C1 | C | C6 | H3 | 177.8° | 180.0° |
| C1 | C | N | H4 | 180.0° | 179.9° |
| C1 | C | N | H5 | 60.0° | 0.0° |
| C | C1 | C2 | H7 | 179.7° | 179.9° |
| C3 | C5 | C6 | H2 | 180.0° | 179.7° |
| C3 | C5 | C6 | C | 1.4° | 0.3° |
| C3 | C5 | C6 | H3 | 178.5° | 179.7° |
| C5 | C3 | C2 | H7 | 179.4° | 179.7° |
| C5 | C6 | C | H3 | 180.0° | 180.0° |
| C5 | C6 | C | N | 176.7° | 180.0° |
| C | C6 | C5 | H2 | 178.6° | 180.0° |
| C6 | C | N | H4 | 1.1° | 0.0° |
| C6 | C | N | H5 | 118.9° | 180.0° |
| C6 | C | C1 | H6 | 178.4° | 180.0° |
| N | C | C6 | H3 | 3.3° | 0.0° |
| C | N | H4 | H5 | 120.0° | 179.9° |
| N | C | C1 | H6 | 2.7° | 0.1° |
| F | C4 | F1 | H1 | 123.8° | 120.0° |
| H2 | C5 | C6 | H3 | 1.4° | 0.0° |
| H6 | C1 | C2 | H7 | 0.2° | 0.0° |
