COM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | S1 | sing | 1.81Å | 1.80Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C2 | S2 | sing | 1.81Å | 1.80Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| S1 | HS1 | sing | 1.34Å | 0.95Å | |
| S2 | O1S | doub | 1.42Å | 1.50Å | |
| S2 | O2S | doub | 1.42Å | 1.50Å | |
| S2 | O3S | sing | 1.52Å | 1.52Å | |
| O3S | HOS3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | S1 | 109.6° | 109.5° |
| C2 | C1 | H11 | 112.1° | 109.4° |
| C2 | C1 | H12 | 112.1° | 109.5° |
| C1 | C2 | S2 | 111.5° | 109.5° |
| C1 | C2 | H21 | 111.5° | 109.4° |
| C1 | C2 | H22 | 111.5° | 109.5° |
| S1 | C1 | H11 | 112.2° | 109.4° |
| S1 | C1 | H12 | 112.2° | 109.5° |
| C1 | S1 | HS1 | 109.6° | 100.0° |
| H11 | C1 | H12 | 98.3° | 109.5° |
| S2 | C2 | H21 | 111.4° | 109.5° |
| S2 | C2 | H22 | 111.4° | 109.5° |
| C2 | S2 | O1S | 108.2° | 111.6° |
| C2 | S2 | O2S | 109.7° | 111.7° |
| C2 | S2 | O3S | 108.9° | 103.2° |
| H21 | C2 | H22 | 98.9° | 109.5° |
| O1S | S2 | O2S | 110.2° | 122.1° |
| O1S | S2 | O3S | 110.2° | 102.7° |
| O2S | S2 | O3S | 109.6° | 102.9° |
| S2 | O3S | HOS3 | 108.9° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | S1 | H11 | 125.3° | 120.0° |
| C2 | C1 | S1 | H12 | 125.2° | 120.0° |
| C2 | C1 | H11 | H12 | 118.0° | 120.0° |
| C1 | C2 | S2 | H21 | 125.3° | 119.9° |
| C1 | C2 | S2 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 117.4° | 120.0° |
| C2 | C1 | S1 | HS1 | 180.0° | 180.0° |
| C1 | C2 | S2 | O1S | 41.0° | 70.3° |
| C1 | C2 | S2 | O2S | 79.3° | 70.2° |
| C1 | C2 | S2 | O3S | 160.8° | 180.0° |
| S1 | C1 | H11 | H12 | 118.1° | 120.0° |
| S1 | C1 | C2 | S2 | 162.0° | 180.0° |
| S1 | C1 | C2 | H21 | 36.7° | 60.0° |
| S1 | C1 | C2 | H22 | 72.8° | 59.9° |
| H11 | C1 | C2 | S2 | 36.7° | 60.0° |
| H11 | C1 | C2 | H21 | 88.6° | NaN° |
| H11 | C1 | C2 | H22 | 161.9° | 60.0° |
| H11 | C1 | S1 | HS1 | 54.7° | 60.1° |
| H12 | C1 | C2 | S2 | 72.8° | 59.9° |
| H12 | C1 | C2 | H21 | 161.9° | 60.0° |
| H12 | C1 | C2 | H22 | 52.5° | 180.0° |
| H12 | C1 | S1 | HS1 | 54.8° | 59.9° |
| S2 | C2 | H21 | H22 | 117.3° | 120.0° |
| C2 | S2 | O1S | O2S | 120.0° | 135.8° |
| C2 | S2 | O1S | O3S | 118.9° | 109.9° |
| C2 | S2 | O2S | O3S | 119.5° | 110.0° |
| C2 | S2 | O3S | HOS3 | 180.0° | 180.0° |
| H21 | C2 | S2 | O1S | 166.3° | 169.7° |
| H21 | C2 | S2 | O2S | 46.1° | 49.7° |
| H21 | C2 | S2 | O3S | 73.9° | 60.1° |
| H22 | C2 | S2 | O1S | 84.3° | 49.7° |
| H22 | C2 | S2 | O2S | 155.5° | 169.7° |
| H22 | C2 | S2 | O3S | 35.5° | 59.9° |
| O1S | S2 | O2S | O3S | 121.4° | 114.2° |
| O1S | S2 | O3S | HOS3 | 61.4° | 63.8° |
| O2S | S2 | O3S | HOS3 | 60.0° | 63.8° |
