PWS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C4 | sing | 1.40Å | 1.34Å | |
| C | S | sing | 1.81Å | 1.80Å | |
| C4 | F1 | sing | 1.40Å | 1.35Å | |
| C4 | F2 | sing | 1.40Å | 1.37Å | |
| C4 | C3 | sing | 1.51Å | 1.54Å | |
| N1 | C3 | sing | 1.33Å | 1.38Å | |
| N1 | C1 | doub | 1.32Å | 1.33Å | |
| C3 | C5 | doub | 1.37Å | 1.33Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | N | sing | 1.36Å | 1.40Å | |
| C5 | C6 | sing | 1.41Å | 1.44Å | |
| N | C6 | sing | 1.35Å | 1.43Å | |
| N | C2 | sing | 1.46Å | 1.49Å | |
| C6 | O | doub | 1.22Å | 1.18Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C4 | F1 | 106.1° | 109.5° |
| F | C4 | F2 | 105.2° | 109.5° |
| F | C4 | C3 | 110.2° | 109.5° |
| C | S | C1 | 110.2° | 100.0° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| S | C | H4 | 109.5° | 109.4° |
| F1 | C4 | F2 | 105.5° | 109.5° |
| F1 | C4 | C3 | 115.6° | 109.5° |
| F2 | C4 | C3 | 113.4° | 109.5° |
| C4 | C3 | N1 | 116.7° | 119.9° |
| C4 | C3 | C5 | 119.0° | 119.9° |
| C3 | N1 | C1 | 116.9° | 121.4° |
| N1 | C3 | C5 | 124.4° | 120.1° |
| N1 | C1 | S | 116.8° | 119.5° |
| N1 | C1 | N | 124.2° | 121.1° |
| C3 | C5 | C6 | 119.2° | 118.9° |
| C3 | C5 | H1 | 120.4° | 120.5° |
| S | C1 | N | 119.0° | 119.4° |
| C1 | N | C6 | 117.9° | 119.7° |
| C1 | N | C2 | 124.1° | 120.2° |
| C5 | C6 | N | 117.3° | 118.8° |
| C5 | C6 | O | 123.4° | 120.7° |
| C6 | C5 | H1 | 120.4° | 120.6° |
| C6 | N | C2 | 117.9° | 120.1° |
| N | C6 | O | 119.3° | 120.6° |
| N | C2 | H5 | 109.5° | 109.5° |
| N | C2 | H6 | 109.5° | 109.4° |
| N | C2 | H7 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H4 | 109.4° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H5 | C2 | H7 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C4 | F1 | F2 | 111.3° | 120.0° |
| F | C4 | F1 | C3 | 122.5° | 120.0° |
| F | C4 | F2 | C3 | 120.5° | 120.0° |
| F | C4 | C3 | N1 | 49.9° | 60.0° |
| F | C4 | C3 | C5 | 128.6° | 120.0° |
| C | S | C1 | N1 | 2.0° | 0.0° |
| C | S | C1 | N | 178.7° | 180.0° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H2 | H4 | 120.0° | 119.9° |
| S | C | H3 | H4 | 120.0° | 120.0° |
| F1 | C4 | F2 | C3 | 127.5° | 120.0° |
| F1 | C4 | C3 | N1 | 170.2° | 180.0° |
| F1 | C4 | C3 | C5 | 8.3° | 0.0° |
| F2 | C4 | C3 | N1 | 67.8° | 60.0° |
| F2 | C4 | C3 | C5 | 113.7° | 120.0° |
| C4 | C3 | N1 | C5 | 178.4° | 180.0° |
| C4 | C3 | N1 | C1 | 178.0° | 180.0° |
| C4 | C3 | C5 | C6 | 177.3° | 180.0° |
| C4 | C3 | C5 | H1 | 2.7° | 0.1° |
| C3 | N1 | C1 | S | 179.9° | 180.0° |
| C3 | N1 | C1 | N | 0.5° | 0.0° |
| N1 | C3 | C5 | C6 | 1.1° | 0.0° |
| N1 | C3 | C5 | H1 | 178.9° | 179.9° |
| C1 | N1 | C3 | C5 | 0.4° | 0.0° |
| N1 | C1 | S | N | 179.4° | 180.0° |
| N1 | C1 | N | C6 | 0.7° | 0.0° |
| N1 | C1 | N | C2 | 179.6° | 180.0° |
| C3 | C5 | C6 | H1 | 180.0° | 179.9° |
| C3 | C5 | C6 | N | 0.8° | 0.0° |
| C3 | C5 | C6 | O | 179.3° | 180.0° |
| S | C1 | N | C6 | 180.0° | 180.0° |
| S | C1 | N | C2 | 1.1° | 0.0° |
| C1 | S | C | H2 | 180.0° | 180.0° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| C1 | S | C | H4 | 60.0° | 60.0° |
| C1 | N | C6 | C5 | 0.0° | 0.0° |
| C1 | N | C6 | C2 | 178.9° | 180.0° |
| C1 | N | C6 | O | 179.9° | 180.0° |
| C1 | N | C2 | H5 | 180.0° | 179.9° |
| C1 | N | C2 | H6 | 60.0° | 60.0° |
| C1 | N | C2 | H7 | 60.0° | 60.0° |
| C5 | C6 | N | O | 179.9° | 180.0° |
| C5 | C6 | N | C2 | 179.0° | 180.0° |
| N | C6 | C5 | H1 | 179.2° | 179.9° |
| C6 | N | C2 | H5 | 1.2° | 0.1° |
| C6 | N | C2 | H6 | 121.1° | 120.0° |
| C6 | N | C2 | H7 | 118.9° | 120.0° |
| C2 | N | C6 | O | 0.9° | 0.0° |
| N | C2 | H5 | H6 | 120.0° | 119.9° |
| N | C2 | H5 | H7 | 120.0° | 120.0° |
| N | C2 | H6 | H7 | 120.0° | 119.9° |
| O | C6 | C5 | H1 | 0.7° | 0.1° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
| H5 | C2 | H6 | H7 | 120.0° | 120.1° |
