KBB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C2 | sing | 1.35Å | 1.35Å | |
| C3 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | F1 | sing | 1.35Å | 1.35Å | |
| C | S | sing | 1.76Å | 1.79Å | |
| N | S | sing | 1.66Å | 1.58Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C2 | C3 | 117.9° | 120.0° |
| F | C2 | C1 | 118.2° | 120.0° |
| C2 | C3 | C4 | 118.2° | 120.0° |
| C3 | C2 | C1 | 124.0° | 120.0° |
| C2 | C3 | H2 | 120.9° | 120.0° |
| C3 | C4 | C5 | 119.1° | 120.0° |
| C3 | C4 | H1 | 120.5° | 120.0° |
| C4 | C3 | H2 | 120.9° | 120.0° |
| C2 | C1 | C | 117.6° | 120.0° |
| C2 | C1 | H5 | 121.2° | 120.0° |
| C4 | C5 | C | 122.5° | 120.0° |
| C4 | C5 | F1 | 118.8° | 120.0° |
| C5 | C4 | H1 | 120.4° | 120.0° |
| C1 | C | C5 | 118.7° | 120.0° |
| C1 | C | S | 119.7° | 120.0° |
| C | C1 | H5 | 121.2° | 120.0° |
| C | C5 | F1 | 118.6° | 120.0° |
| C5 | C | S | 121.7° | 120.0° |
| C | S | N | 107.3° | 107.2° |
| C | S | O | 105.7° | 106.4° |
| C | S | O1 | 104.9° | 106.4° |
| N | S | O | 108.7° | 106.4° |
| N | S | O1 | 110.5° | 106.4° |
| S | N | H3 | 109.5° | 120.0° |
| S | N | H4 | 109.5° | 120.0° |
| O | S | O1 | 119.0° | 123.1° |
| H3 | N | H4 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C2 | C3 | C1 | 178.9° | 179.4° |
| F | C2 | C3 | C4 | 178.2° | 180.0° |
| F | C2 | C1 | C | 178.6° | 179.8° |
| F | C2 | C3 | H2 | 1.8° | 0.2° |
| F | C2 | C1 | H5 | 1.4° | 0.4° |
| C2 | C3 | C4 | H2 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C3 | C2 | C1 | C | 0.2° | 0.9° |
| C2 | C3 | C4 | H1 | 179.7° | 179.7° |
| C3 | C2 | C1 | H5 | 179.8° | 179.7° |
| C4 | C3 | C2 | C1 | 0.7° | 0.6° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C | 0.6° | 0.2° |
| C3 | C4 | C5 | F1 | 179.5° | 179.8° |
| C2 | C1 | C | H5 | 180.0° | 179.4° |
| C2 | C1 | C | C5 | 0.6° | 0.6° |
| C2 | C1 | C | S | 179.1° | 179.5° |
| C1 | C2 | C3 | H2 | 179.3° | 179.5° |
| C4 | C5 | C | C1 | 1.0° | 0.0° |
| C4 | C5 | C | F1 | 179.9° | 180.0° |
| C4 | C5 | C | S | 179.5° | 180.0° |
| C5 | C4 | C3 | H2 | 179.7° | 179.9° |
| C1 | C | C5 | S | 178.5° | 179.9° |
| C1 | C | C5 | F1 | 179.1° | 180.0° |
| C1 | C | S | N | 126.7° | 114.9° |
| C1 | C | S | O | 10.9° | 1.4° |
| C1 | C | S | O1 | 115.7° | 131.5° |
| C5 | C | S | N | 54.8° | 65.0° |
| C5 | C | S | O | 170.6° | 178.5° |
| C5 | C | S | O1 | 62.8° | 48.6° |
| C | C5 | C4 | H1 | 179.4° | 180.0° |
| C5 | C | C1 | H5 | 179.4° | 180.0° |
| F1 | C5 | C | S | 0.6° | 0.0° |
| F1 | C5 | C4 | H1 | 0.5° | 0.0° |
| C | S | N | O | 113.9° | 113.5° |
| C | S | N | O1 | 113.9° | 113.6° |
| C | S | O | O1 | 117.5° | 123.0° |
| C | S | N | H3 | 180.0° | 0.1° |
| C | S | N | H4 | 60.0° | 179.9° |
| S | C | C1 | H5 | 0.9° | 0.1° |
| N | S | O | O1 | 127.6° | 122.9° |
| S | N | H3 | H4 | 120.0° | 179.8° |
| O | S | N | H3 | 66.2° | 113.6° |
| O | S | N | H4 | 53.9° | 66.6° |
| O1 | S | N | H3 | 66.1° | 113.5° |
| O1 | S | N | H4 | 173.8° | 66.3° |
| H1 | C4 | C3 | H2 | 0.3° | 0.2° |
