DSS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | O | doub | 1.42Å | 1.49Å | |
| S | C1 | sing | 1.81Å | 1.78Å | |
| S | C2 | sing | 1.81Å | 1.72Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C1 | H13 | sing | 1.09Å | 1.12Å | |
| C2 | S3 | sing | 1.81Å | 1.80Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| S3 | C4 | sing | 1.81Å | 1.84Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C4 | H43 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | S | C1 | 108.1° | 109.5° |
| O | S | C2 | 108.5° | 109.5° |
| C1 | S | C2 | 97.2° | 103.0° |
| S | C1 | H11 | 108.1° | 109.5° |
| S | C1 | H12 | 112.7° | 109.5° |
| S | C1 | H13 | 112.7° | 109.5° |
| S | C2 | S3 | 113.3° | 109.5° |
| S | C2 | H21 | 110.8° | 109.5° |
| S | C2 | H22 | 110.8° | 109.5° |
| H11 | C1 | H12 | 112.7° | 109.4° |
| H11 | C1 | H13 | 112.6° | 109.5° |
| H12 | C1 | H13 | 97.8° | 109.4° |
| S3 | C2 | H21 | 110.8° | 109.4° |
| S3 | C2 | H22 | 110.8° | 109.4° |
| C2 | S3 | C4 | 98.0° | 103.0° |
| H21 | C2 | H22 | 99.5° | 109.5° |
| S3 | C4 | H41 | 98.1° | 109.5° |
| S3 | C4 | H42 | 116.7° | 109.4° |
| S3 | C4 | H43 | 116.7° | 109.5° |
| H41 | C4 | H42 | 116.6° | 109.4° |
| H41 | C4 | H43 | 116.6° | 109.5° |
| H42 | C4 | H43 | 93.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | C1 | C2 | 112.2° | 116.4° |
| O | S | C1 | H11 | 179.9° | 56.4° |
| O | S | C1 | H12 | 54.7° | 176.4° |
| O | S | C1 | H13 | 54.8° | 63.7° |
| O | S | C2 | S3 | 176.7° | 63.6° |
| O | S | C2 | H21 | 58.0° | 176.4° |
| O | S | C2 | H22 | 51.5° | 56.3° |
| S | C1 | H11 | H12 | 125.3° | 120.0° |
| S | C1 | H11 | H13 | 125.2° | 120.0° |
| S | C1 | H12 | H13 | 118.6° | 120.0° |
| C1 | S | C2 | S3 | 71.4° | 180.0° |
| C1 | S | C2 | H21 | 53.9° | 60.0° |
| C1 | S | C2 | H22 | 163.3° | 60.1° |
| C2 | S | C1 | H11 | 67.8° | 60.0° |
| C2 | S | C1 | H12 | 166.9° | 60.0° |
| C2 | S | C1 | H13 | 57.4° | 179.9° |
| S | C2 | S3 | H21 | 125.3° | 120.0° |
| S | C2 | S3 | H22 | 125.3° | 120.0° |
| S | C2 | H21 | H22 | 116.7° | 120.1° |
| S | C2 | S3 | C4 | 157.3° | 75.0° |
| H11 | C1 | H12 | H13 | 118.6° | 120.0° |
| S3 | C2 | H21 | H22 | 116.6° | 119.9° |
| C2 | S3 | C4 | H41 | 180.0° | 180.0° |
| C2 | S3 | C4 | H42 | 54.7° | 60.0° |
| C2 | S3 | C4 | H43 | 54.7° | 60.0° |
| H21 | C2 | S3 | C4 | 77.4° | 45.0° |
| H22 | C2 | S3 | C4 | 32.0° | 165.0° |
| S3 | C4 | H41 | H42 | 125.3° | 119.9° |
| S3 | C4 | H41 | H43 | 125.3° | 120.0° |
| S3 | C4 | H42 | H43 | 122.4° | 120.0° |
| H41 | C4 | H42 | H43 | 122.3° | 120.1° |
