SGM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | S1 | sing | 1.81Å | 1.85Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.39Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| S1 | HS1 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | S1 | 108.1° | 109.5° |
| C2 | C1 | H11 | 109.9° | 109.4° |
| C2 | C1 | H12 | 109.9° | 109.5° |
| C1 | C2 | O2 | 106.4° | 109.5° |
| C1 | C2 | C3 | 113.8° | 109.5° |
| C1 | C2 | H2 | 108.8° | 109.5° |
| S1 | C1 | H11 | 109.9° | 109.5° |
| S1 | C1 | H12 | 110.0° | 109.5° |
| C1 | S1 | HS1 | 102.0° | 103.0° |
| H11 | C1 | H12 | 109.0° | 109.5° |
| O2 | C2 | C3 | 109.8° | 109.5° |
| O2 | C2 | H2 | 112.9° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C3 | C2 | H2 | 105.3° | 109.4° |
| C2 | C3 | O3 | 109.1° | 109.5° |
| C2 | C3 | H31 | 109.6° | 109.5° |
| C2 | C3 | H32 | 109.6° | 109.4° |
| O3 | C3 | H31 | 109.6° | 109.5° |
| O3 | C3 | H32 | 109.6° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| H31 | C3 | H32 | 109.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | S1 | H11 | 120.0° | 119.9° |
| C2 | C1 | S1 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.6° | 120.0° |
| C1 | C2 | O2 | C3 | 123.6° | 120.0° |
| C1 | C2 | O2 | H2 | 119.3° | 120.0° |
| C1 | C2 | C3 | H2 | 119.1° | 120.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C1 | C2 | C3 | O3 | 41.8° | 175.0° |
| C1 | C2 | C3 | H31 | 161.8° | 54.9° |
| C1 | C2 | C3 | H32 | 78.2° | 65.1° |
| C2 | C1 | S1 | HS1 | 180.0° | 180.0° |
| S1 | C1 | H11 | H12 | 120.6° | 120.0° |
| S1 | C1 | C2 | O2 | 45.4° | 60.0° |
| S1 | C1 | C2 | C3 | 166.4° | 180.0° |
| S1 | C1 | C2 | H2 | 76.5° | 60.1° |
| H11 | C1 | C2 | O2 | 74.6° | 60.0° |
| H11 | C1 | C2 | C3 | 46.4° | 60.1° |
| H11 | C1 | C2 | H2 | 163.5° | 180.0° |
| H11 | C1 | S1 | HS1 | 60.0° | 60.0° |
| H12 | C1 | C2 | O2 | 165.4° | 180.0° |
| H12 | C1 | C2 | C3 | 73.6° | 60.0° |
| H12 | C1 | C2 | H2 | 43.6° | 59.9° |
| H12 | C1 | S1 | HS1 | 60.0° | 60.0° |
| O2 | C2 | C3 | H2 | 121.8° | 120.0° |
| O2 | C2 | C3 | O3 | 77.3° | 65.0° |
| O2 | C2 | C3 | H31 | 42.7° | 175.0° |
| O2 | C2 | C3 | H32 | 162.7° | 55.0° |
| C3 | C2 | O2 | HO2 | 56.4° | 60.0° |
| C2 | C3 | O3 | H31 | 120.0° | 120.0° |
| C2 | C3 | O3 | H32 | 120.0° | 120.0° |
| C2 | C3 | H31 | H32 | 120.1° | 120.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 179.9° |
| H2 | C2 | O2 | HO2 | 60.8° | 180.0° |
| H2 | C2 | C3 | O3 | 160.9° | 55.0° |
| H2 | C2 | C3 | H31 | 79.1° | 65.0° |
| H2 | C2 | C3 | H32 | 40.9° | 175.0° |
| O3 | C3 | H31 | H32 | 120.2° | 120.0° |
| H31 | C3 | O3 | HO3 | 60.0° | 60.0° |
| H32 | C3 | O3 | HO3 | 60.0° | 60.0° |
