Obsolete: PTF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S2 | sing | 1.81Å | 1.79Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C1 | H13 | sing | 1.09Å | 1.12Å | |
| S2 | C3 | sing | 1.81Å | 1.77Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S2 | C1 | H11 | 115.4° | 109.5° |
| S2 | C1 | H12 | 101.2° | 109.4° |
| S2 | C1 | H13 | 115.4° | 109.5° |
| C1 | S2 | C3 | 101.2° | 100.0° |
| H11 | C1 | H12 | 115.3° | 109.5° |
| H11 | C1 | H13 | 95.1° | 109.5° |
| H12 | C1 | H13 | 115.4° | 109.4° |
| S2 | C3 | C4 | 112.5° | 109.4° |
| S2 | C3 | H31 | 111.1° | 109.5° |
| S2 | C3 | H32 | 111.1° | 109.4° |
| C4 | C3 | H31 | 111.1° | 109.5° |
| C4 | C3 | H32 | 111.1° | 109.5° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C3 | C4 | C9 | 121.1° | 120.0° |
| H31 | C3 | H32 | 99.2° | 109.5° |
| C5 | C4 | C9 | 118.6° | 120.0° |
| C4 | C5 | C6 | 121.1° | 120.0° |
| C4 | C5 | H5 | 119.2° | 120.0° |
| C4 | C9 | C8 | 120.7° | 120.0° |
| C4 | C9 | H9 | 119.8° | 120.0° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C5 | C6 | C7 | 119.5° | 120.0° |
| C5 | C6 | H6 | 120.5° | 120.0° |
| C7 | C6 | H6 | 120.0° | 120.0° |
| C6 | C7 | C8 | 119.8° | 120.0° |
| C6 | C7 | H7 | 120.4° | 120.0° |
| C8 | C7 | H7 | 119.9° | 120.0° |
| C7 | C8 | C9 | 120.5° | 120.0° |
| C7 | C8 | H8 | 119.6° | 120.0° |
| C9 | C8 | H8 | 119.9° | 120.0° |
| C8 | C9 | H9 | 119.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S2 | C1 | H11 | H12 | 117.6° | 120.0° |
| S2 | C1 | H11 | H13 | 121.2° | 120.1° |
| S2 | C1 | H12 | H13 | 125.3° | 120.0° |
| C1 | S2 | C3 | C4 | 151.1° | 180.0° |
| C1 | S2 | C3 | H31 | 83.6° | 60.0° |
| C1 | S2 | C3 | H32 | 25.9° | 60.1° |
| H11 | C1 | H12 | H13 | 109.5° | 120.0° |
| H11 | C1 | S2 | C3 | 54.7° | 180.0° |
| H12 | C1 | S2 | C3 | 180.0° | 60.0° |
| H13 | C1 | S2 | C3 | 54.8° | 60.0° |
| S2 | C3 | C4 | H31 | 125.3° | 120.0° |
| S2 | C3 | C4 | H32 | 125.2° | 119.9° |
| S2 | C3 | H31 | H32 | 117.0° | 120.0° |
| S2 | C3 | C4 | C5 | 177.2° | 90.3° |
| S2 | C3 | C4 | C9 | 1.3° | 90.1° |
| C4 | C3 | H31 | H32 | 117.0° | 120.0° |
| C3 | C4 | C5 | C9 | 178.5° | 179.6° |
| C3 | C4 | C5 | C6 | 178.2° | 179.9° |
| C3 | C4 | C5 | H5 | 1.8° | 0.3° |
| C3 | C4 | C9 | C8 | 178.1° | 179.9° |
| C3 | C4 | C9 | H9 | 1.8° | 0.1° |
| H31 | C3 | C4 | C5 | 52.0° | 149.7° |
| H31 | C3 | C4 | C9 | 126.5° | 29.9° |
| H32 | C3 | C4 | C5 | 57.5° | 29.7° |
| H32 | C3 | C4 | C9 | 124.0° | 150.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 0.2° | 0.3° |
| C4 | C5 | C6 | H6 | 179.8° | 179.7° |
| C5 | C4 | C9 | C8 | 0.4° | 0.3° |
| C5 | C4 | C9 | H9 | 179.6° | 179.8° |
| C9 | C4 | C5 | C6 | 0.4° | 0.4° |
| C9 | C4 | C5 | H5 | 179.6° | 179.9° |
| C4 | C9 | C8 | C7 | 0.2° | 0.1° |
| C4 | C9 | C8 | H9 | 180.0° | 179.9° |
| C4 | C9 | C8 | H8 | 179.8° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.1° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| H5 | C5 | C6 | C7 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| H6 | C6 | C7 | C8 | 179.9° | 179.9° |
| H6 | C6 | C7 | H7 | 0.0° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| H7 | C7 | C8 | C9 | 180.0° | 180.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| H8 | C8 | C9 | H9 | 0.2° | 0.0° |
