PMF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | O2 | doub | 1.42Å | 1.50Å | |
| S | O1 | doub | 1.42Å | 1.50Å | |
| S | C | sing | 1.81Å | 1.83Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.53Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| S | F | sing | 1.61Å | 1.65Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S | O1 | 109.5° | 121.0° |
| O2 | S | C | 109.9° | 110.5° |
| O2 | S | F | 113.8° | 104.3° |
| O1 | S | C | 108.5° | 110.6° |
| O1 | S | F | 107.7° | 104.3° |
| S | C | C1 | 112.5° | 109.5° |
| C | S | F | 107.3° | 104.4° |
| S | C | H8 | 108.7° | 109.5° |
| S | C | H7 | 108.7° | 109.5° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C3 | C2 | C1 | 120.1° | 120.0° |
| C2 | C3 | H3 | 120.0° | 119.9° |
| C3 | C2 | H2 | 119.9° | 120.1° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C2 | C1 | C | 119.6° | 120.0° |
| C2 | C1 | C6 | 119.9° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C | C1 | C6 | 120.4° | 120.0° |
| C1 | C | H8 | 108.7° | 109.5° |
| C1 | C | H7 | 108.7° | 109.4° |
| C1 | C6 | C5 | 119.8° | 120.0° |
| C1 | C6 | H6 | 120.1° | 120.0° |
| C6 | C5 | H5 | 119.9° | 119.9° |
| C5 | C6 | H6 | 120.1° | 120.1° |
| H8 | C | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S | O1 | C | 120.0° | 131.5° |
| O2 | S | O1 | F | 124.2° | 116.7° |
| O2 | S | C | F | 124.2° | 111.6° |
| O2 | S | C | C1 | 54.0° | 76.7° |
| O2 | S | C | H8 | 174.5° | 163.2° |
| O2 | S | C | H7 | 66.4° | 43.2° |
| O1 | S | C | F | 116.1° | 111.7° |
| O1 | S | C | C1 | 173.8° | 60.0° |
| O1 | S | C | H8 | 65.7° | 60.0° |
| O1 | S | C | H7 | 53.3° | 180.0° |
| S | C | C1 | C2 | 117.6° | 90.0° |
| S | C | C1 | H8 | 120.5° | 120.0° |
| S | C | C1 | H7 | 120.5° | 120.0° |
| S | C | C1 | C6 | 63.7° | 90.0° |
| S | C | H8 | H7 | 118.6° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | C | 178.7° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C2 | C1 | C | C6 | 178.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 179.7° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C2 | C1 | C | H8 | 2.9° | 150.0° |
| C2 | C1 | C | H7 | 122.0° | 30.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | H3 | 179.9° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C | C1 | C6 | C5 | 178.7° | 180.0° |
| C1 | C | S | F | 70.1° | 171.7° |
| C | C1 | C2 | H2 | 1.3° | 0.0° |
| C | C1 | C6 | H6 | 1.3° | 0.0° |
| C1 | C | H8 | H7 | 118.6° | 120.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C1 | C | H8 | 175.9° | 30.0° |
| C6 | C1 | C | H7 | 56.8° | 150.0° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| F | S | C | H8 | 50.3° | 51.7° |
| F | S | C | H7 | 169.4° | 68.4° |
| H3 | C3 | C2 | H2 | 0.1° | 0.3° |
| H3 | C3 | C4 | H4 | 0.1° | 0.2° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
