Obsolete: TOS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | O1S | doub | 1.42Å | 1.52Å | |
| S | O2S | sing | 1.52Å | 1.52Å | |
| S | C1 | sing | 1.76Å | 1.80Å | |
| O2S | HOS2 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C | sing | 1.51Å | 1.53Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.12Å | |
| C | H2A | sing | 1.09Å | 1.12Å | |
| C | H3A | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1S | S | O2S | 113.2° | 103.0° |
| O1S | S | C1 | 111.2° | 103.0° |
| O2S | S | C1 | 106.3° | 103.0° |
| S | O2S | HOS2 | 113.1° | 114.0° |
| S | C1 | C2 | 116.3° | 120.0° |
| S | C1 | C6 | 121.9° | 120.0° |
| C2 | C1 | C6 | 121.5° | 120.0° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| C1 | C2 | H2 | 120.4° | 120.0° |
| C1 | C6 | C5 | 118.5° | 120.0° |
| C1 | C6 | H6 | 120.8° | 120.0° |
| C3 | C2 | H2 | 119.5° | 120.0° |
| C2 | C3 | C4 | 118.9° | 120.0° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C4 | C3 | H3 | 120.9° | 120.0° |
| C3 | C4 | C5 | 121.4° | 119.9° |
| C3 | C4 | C | 117.9° | 120.0° |
| C5 | C4 | C | 120.7° | 120.1° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C4 | C5 | H5 | 120.6° | 120.0° |
| C4 | C | H1 | 117.9° | 109.5° |
| C4 | C | H2A | 109.2° | 109.4° |
| C4 | C | H3A | 109.2° | 109.5° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | H6 | 120.7° | 120.0° |
| H1 | C | H2A | 109.1° | 109.4° |
| H1 | C | H3A | 109.2° | 109.5° |
| H2A | C | H3A | 101.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1S | S | O2S | C1 | 122.4° | 106.9° |
| O1S | S | O2S | HOS2 | 180.0° | 73.1° |
| O1S | S | C1 | C2 | 167.0° | 103.1° |
| O1S | S | C1 | C6 | 18.3° | 77.2° |
| O2S | S | C1 | C2 | 43.4° | 150.0° |
| O2S | S | C1 | C6 | 141.9° | 29.7° |
| C1 | S | O2S | HOS2 | 57.6° | 180.0° |
| S | C1 | C2 | C6 | 174.7° | 179.7° |
| S | C1 | C2 | C3 | 172.4° | 180.0° |
| S | C1 | C2 | H2 | 7.6° | 0.0° |
| S | C1 | C6 | C5 | 172.0° | 179.8° |
| S | C1 | C6 | H6 | 8.0° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 2.4° | 0.5° |
| C2 | C1 | C6 | H6 | 177.7° | 179.7° |
| C6 | C1 | C2 | C3 | 2.3° | 0.3° |
| C6 | C1 | C2 | H2 | 177.8° | 179.7° |
| C1 | C6 | C5 | C4 | 0.5° | 0.4° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 179.4° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.6° | 0.1° |
| C2 | C3 | C4 | C | 178.0° | 179.9° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.1° |
| C3 | C4 | C5 | C | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 1.5° | 0.2° |
| C3 | C4 | C5 | H5 | 178.6° | 180.0° |
| C3 | C4 | C | H1 | 179.9° | 90.0° |
| C3 | C4 | C | H2A | 54.8° | 150.0° |
| C3 | C4 | C | H3A | 54.7° | 30.1° |
| H3 | C3 | C4 | C5 | 178.4° | 180.0° |
| H3 | C3 | C4 | C | 2.0° | 0.0° |
| C4 | C5 | C6 | H5 | 179.9° | 179.9° |
| C4 | C5 | C6 | H6 | 179.5° | 179.8° |
| C5 | C4 | C | H1 | 0.3° | 90.0° |
| C5 | C4 | C | H2A | 124.8° | 30.0° |
| C5 | C4 | C | H3A | 125.6° | 150.0° |
| C | C4 | C5 | C6 | 178.1° | 179.8° |
| C | C4 | C5 | H5 | 1.9° | 0.0° |
| C4 | C | H1 | H2A | 125.2° | 119.9° |
| C4 | C | H1 | H3A | 125.3° | 120.1° |
| C4 | C | H2A | H3A | 114.9° | 120.0° |
| H5 | C5 | C6 | H6 | 0.5° | 0.1° |
| H1 | C | H2A | H3A | 115.0° | 120.0° |
