SDS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | O1S | doub | 1.42Å | 1.47Å | |
| S | O2S | sing | 1.52Å | 1.48Å | |
| S | O3S | sing | 1.52Å | 1.48Å | |
| S | O4 | doub | 1.42Å | 1.47Å | |
| O2S | C1 | sing | 1.43Å | 1.23Å | |
| O3S | H3S | sing | 0.97Å | 0.95Å | |
| C1 | C12 | sing | 1.53Å | 1.53Å | |
| C1 | H1C1 | sing | 1.09Å | 1.12Å | |
| C1 | H1C2 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | H2C1 | sing | 1.09Å | 1.11Å | |
| C2 | H2C2 | sing | 1.09Å | 1.12Å | |
| C2 | H2C3 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H3C1 | sing | 1.09Å | 1.12Å | |
| C3 | H3C2 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H4C1 | sing | 1.09Å | 1.11Å | |
| C4 | H4C2 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H5C1 | sing | 1.09Å | 1.12Å | |
| C5 | H5C2 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | H6C1 | sing | 1.09Å | 1.12Å | |
| C6 | H6C2 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H7C1 | sing | 1.09Å | 1.11Å | |
| C7 | H7C2 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H8C1 | sing | 1.09Å | 1.12Å | |
| C8 | H8C2 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H9C1 | sing | 1.09Å | 1.11Å | |
| C9 | H9C2 | sing | 1.09Å | 1.12Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1S | S | O2S | 109.2° | 105.8° |
| O1S | S | O3S | 109.3° | 105.8° |
| O1S | S | O4 | 109.3° | 125.3° |
| O2S | S | O3S | 110.1° | 107.4° |
| O2S | S | O4 | 109.5° | 105.7° |
| S | O2S | C1 | 134.5° | 106.8° |
| O3S | S | O4 | 109.3° | 105.8° |
| S | O3S | H3S | 109.3° | 106.8° |
| O2S | C1 | C12 | 128.6° | 109.5° |
| O2S | C1 | H1C1 | 105.5° | 109.4° |
| O2S | C1 | H1C2 | 105.5° | 109.5° |
| C12 | C1 | H1C1 | 105.5° | 109.4° |
| C12 | C1 | H1C2 | 105.5° | 109.5° |
| C1 | C12 | C11 | 109.7° | 109.5° |
| C1 | C12 | H121 | 112.1° | 109.4° |
| C1 | C12 | H122 | 112.1° | 109.5° |
| H1C1 | C1 | H1C2 | 103.8° | 109.5° |
| C3 | C2 | H2C1 | 110.7° | 109.5° |
| C3 | C2 | H2C2 | 111.8° | 109.5° |
| C3 | C2 | H2C3 | 111.7° | 109.4° |
| C2 | C3 | C4 | 110.7° | 109.5° |
| C2 | C3 | H3C1 | 111.8° | 109.4° |
| C2 | C3 | H3C2 | 111.8° | 109.5° |
| H2C1 | C2 | H2C2 | 111.7° | 109.5° |
| H2C1 | C2 | H2C3 | 111.8° | 109.4° |
| H2C2 | C2 | H2C3 | 98.6° | 109.5° |
| C4 | C3 | H3C1 | 111.7° | 109.4° |
| C4 | C3 | H3C2 | 111.8° | 109.5° |
| C3 | C4 | C5 | 103.5° | 109.5° |
| C3 | C4 | H4C1 | 114.5° | 109.4° |
| C3 | C4 | H4C2 | 114.5° | 109.5° |
| H3C1 | C3 | H3C2 | 98.7° | 109.5° |
| C5 | C4 | H4C1 | 114.5° | 109.4° |
| C5 | C4 | H4C2 | 114.5° | 109.5° |
| C4 | C5 | C6 | 102.7° | 109.6° |
| C4 | C5 | H5C1 | 114.7° | 109.4° |
| C4 | C5 | H5C2 | 114.7° | 109.5° |
| H4C1 | C4 | H4C2 | 96.0° | 109.4° |
| C6 | C5 | H5C1 | 114.8° | 109.4° |
| C6 | C5 | H5C2 | 114.8° | 109.5° |
| C5 | C6 | C7 | 102.8° | 109.6° |
| C5 | C6 | H6C1 | 114.8° | 109.4° |
| C5 | C6 | H6C2 | 114.8° | 109.5° |
| H5C1 | C5 | H5C2 | 95.7° | 109.4° |
| C7 | C6 | H6C1 | 114.7° | 109.4° |
| C7 | C6 | H6C2 | 114.8° | 109.5° |
| C6 | C7 | C8 | 107.0° | 109.5° |
| C6 | C7 | H7C1 | 113.1° | 109.4° |
| C6 | C7 | H7C2 | 113.1° | 109.5° |
| H6C1 | C6 | H6C2 | 95.7° | 109.4° |
| C8 | C7 | H7C1 | 113.1° | 109.4° |
| C8 | C7 | H7C2 | 113.1° | 109.5° |
| C7 | C8 | C9 | 110.8° | 109.5° |
| C7 | C8 | H8C1 | 111.7° | 109.4° |
| C7 | C8 | H8C2 | 111.7° | 109.5° |
| H7C1 | C7 | H7C2 | 97.3° | 109.5° |
| C9 | C8 | H8C1 | 111.7° | 109.4° |
| C9 | C8 | H8C2 | 111.7° | 109.5° |
| C8 | C9 | C10 | 111.0° | 109.6° |
| C8 | C9 | H9C1 | 111.7° | 109.4° |
| C8 | C9 | H9C2 | 111.6° | 109.5° |
| H8C1 | C8 | H8C2 | 98.7° | 109.5° |
| C10 | C9 | H9C1 | 111.6° | 109.4° |
| C10 | C9 | H9C2 | 111.7° | 109.5° |
| C9 | C10 | C11 | 107.4° | 109.5° |
| C9 | C10 | H101 | 113.0° | 109.4° |
| C9 | C10 | H102 | 113.0° | 109.5° |
| H9C1 | C9 | H9C2 | 98.7° | 109.4° |
| C11 | C10 | H101 | 113.0° | 109.5° |
| C11 | C10 | H102 | 113.0° | 109.5° |
| C10 | C11 | C12 | 109.8° | 109.5° |
| C10 | C11 | H111 | 112.1° | 109.4° |
| C10 | C11 | H112 | 112.1° | 109.5° |
| H101 | C10 | H102 | 97.5° | 109.4° |
| C12 | C11 | H111 | 112.1° | 109.4° |
| C12 | C11 | H112 | 112.1° | 109.5° |
| C11 | C12 | H121 | 112.1° | 109.4° |
| C11 | C12 | H122 | 112.1° | 109.5° |
| H111 | C11 | H112 | 98.3° | 109.4° |
| H121 | C12 | H122 | 98.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1S | S | O2S | O3S | 120.0° | 112.6° |
| O1S | S | O2S | O4 | 119.7° | 134.7° |
| O1S | S | O3S | O4 | 119.6° | 134.7° |
| O1S | S | O2S | C1 | 63.0° | 157.4° |
| O1S | S | O3S | H3S | 180.0° | 67.4° |
| O2S | S | O3S | O4 | 120.4° | 112.6° |
| O2S | S | O3S | H3S | 60.0° | 180.0° |
| S | O2S | C1 | C12 | 93.5° | 180.0° |
| S | O2S | C1 | H1C1 | 31.8° | 60.1° |
| S | O2S | C1 | H1C2 | 141.3° | 59.9° |
| O3S | S | O2S | C1 | 57.0° | 90.0° |
| O4 | S | O2S | C1 | 177.3° | 22.7° |
| O4 | S | O3S | H3S | 60.4° | 67.4° |
| O2S | C1 | C12 | H1C1 | 125.2° | 119.9° |
| O2S | C1 | C12 | H1C2 | 125.3° | 120.1° |
| O2S | C1 | H1C1 | H1C2 | 110.7° | 120.0° |
| O2S | C1 | C12 | C11 | 95.4° | 180.0° |
| O2S | C1 | C12 | H121 | 29.9° | 60.1° |
| O2S | C1 | C12 | H122 | 139.4° | 59.9° |
| C12 | C1 | H1C1 | H1C2 | 110.7° | 120.0° |
| C1 | C12 | C11 | C10 | 125.0° | 180.0° |
| C1 | C12 | C11 | H121 | 125.3° | 119.9° |
| C1 | C12 | C11 | H122 | 125.3° | 120.1° |
| C1 | C12 | C11 | H111 | 109.7° | 60.1° |
| C1 | C12 | C11 | H112 | 0.3° | 59.9° |
| C1 | C12 | H121 | H122 | 118.0° | 120.0° |
| H1C1 | C1 | C12 | C11 | 139.4° | 60.1° |
| H1C1 | C1 | C12 | H121 | 95.4° | 180.0° |
| H1C1 | C1 | C12 | H122 | 14.1° | 60.0° |
| H1C2 | C1 | C12 | C11 | 29.9° | 59.9° |
| H1C2 | C1 | C12 | H121 | 155.1° | 60.0° |
| H1C2 | C1 | C12 | H122 | 95.4° | 180.0° |
| C3 | C2 | H2C1 | H2C2 | 125.3° | 120.1° |
| C3 | C2 | H2C1 | H2C3 | 125.3° | 119.9° |
| C3 | C2 | H2C2 | H2C3 | 117.6° | 120.0° |
| C2 | C3 | C4 | H3C1 | 125.2° | 119.9° |
| C2 | C3 | C4 | H3C2 | 125.3° | 120.1° |
| C2 | C3 | H3C1 | H3C2 | 117.7° | 120.0° |
| C2 | C3 | C4 | C5 | 170.5° | 180.0° |
| C2 | C3 | C4 | H4C1 | 45.2° | 60.1° |
| C2 | C3 | C4 | H4C2 | 64.2° | 59.9° |
| H2C1 | C2 | H2C2 | H2C3 | 117.7° | 119.9° |
| H2C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2C1 | C2 | C3 | H3C1 | 54.8° | 60.1° |
| H2C1 | C2 | C3 | H3C2 | 54.7° | 59.9° |
| H2C2 | C2 | C3 | C4 | 54.7° | 59.9° |
| H2C2 | C2 | C3 | H3C1 | 179.9° | 60.0° |
| H2C2 | C2 | C3 | H3C2 | 70.6° | 180.0° |
| H2C3 | C2 | C3 | C4 | 54.7° | 60.1° |
| H2C3 | C2 | C3 | H3C1 | 70.5° | 180.0° |
| H2C3 | C2 | C3 | H3C2 | 180.0° | 60.0° |
| C4 | C3 | H3C1 | H3C2 | 117.7° | 120.0° |
| C3 | C4 | C5 | H4C1 | 125.3° | 120.0° |
| C3 | C4 | C5 | H4C2 | 125.3° | 120.1° |
| C3 | C4 | H4C1 | H4C2 | 120.4° | 120.0° |
| C3 | C4 | C5 | C6 | 133.5° | 180.0° |
| C3 | C4 | C5 | H5C1 | 101.3° | 60.0° |
| C3 | C4 | C5 | H5C2 | 8.2° | 59.9° |
| H3C1 | C3 | C4 | C5 | 64.3° | 60.1° |
| H3C1 | C3 | C4 | H4C1 | 170.4° | 180.0° |
| H3C1 | C3 | C4 | H4C2 | 61.0° | 60.0° |
| H3C2 | C3 | C4 | C5 | 45.2° | 59.9° |
| H3C2 | C3 | C4 | H4C1 | 80.1° | 60.0° |
| H3C2 | C3 | C4 | H4C2 | 170.5° | 180.0° |
| C5 | C4 | H4C1 | H4C2 | 120.3° | 120.0° |
| C4 | C5 | C6 | H5C1 | 125.3° | 120.0° |
| C4 | C5 | C6 | H5C2 | 125.2° | 120.1° |
| C4 | C5 | H5C1 | H5C2 | 120.6° | 120.0° |
| C4 | C5 | C6 | C7 | 127.8° | 180.0° |
| C4 | C5 | C6 | H6C1 | 2.6° | 60.0° |
| C4 | C5 | C6 | H6C2 | 106.9° | 59.9° |
| H4C1 | C4 | C5 | C6 | 8.2° | 60.0° |
| H4C1 | C4 | C5 | H5C1 | 133.5° | 180.0° |
| H4C1 | C4 | C5 | H5C2 | 117.1° | 60.1° |
| H4C2 | C4 | C5 | C6 | 101.3° | 59.9° |
| H4C2 | C4 | C5 | H5C1 | 24.0° | 60.1° |
| H4C2 | C4 | C5 | H5C2 | 133.5° | 180.0° |
| C6 | C5 | H5C1 | H5C2 | 120.7° | 120.0° |
| C5 | C6 | C7 | H6C1 | 125.3° | 120.0° |
| C5 | C6 | C7 | H6C2 | 125.3° | 120.1° |
| C5 | C6 | H6C1 | H6C2 | 120.6° | 120.0° |
| C5 | C6 | C7 | C8 | 138.5° | 180.0° |
| C5 | C6 | C7 | H7C1 | 96.2° | 60.1° |
| C5 | C6 | C7 | H7C2 | 13.3° | 59.9° |
| H5C1 | C5 | C6 | C7 | 106.9° | 60.0° |
| H5C1 | C5 | C6 | H6C1 | 127.8° | 180.0° |
| H5C1 | C5 | C6 | H6C2 | 18.4° | 60.1° |
| H5C2 | C5 | C6 | C7 | 2.6° | 59.9° |
| H5C2 | C5 | C6 | H6C1 | 122.6° | 60.1° |
| H5C2 | C5 | C6 | H6C2 | 127.9° | 180.0° |
| C7 | C6 | H6C1 | H6C2 | 120.6° | 120.0° |
| C6 | C7 | C8 | H7C1 | 125.3° | 119.9° |
| C6 | C7 | C8 | H7C2 | 125.3° | 120.1° |
| C6 | C7 | H7C1 | H7C2 | 119.0° | 120.0° |
| C6 | C7 | C8 | C9 | 121.4° | 180.0° |
| C6 | C7 | C8 | H8C1 | 3.9° | 60.1° |
| C6 | C7 | C8 | H8C2 | 113.4° | 59.9° |
| H6C1 | C6 | C7 | C8 | 13.3° | 60.0° |
| H6C1 | C6 | C7 | H7C1 | 138.6° | 180.0° |
| H6C1 | C6 | C7 | H7C2 | 112.0° | 60.1° |
| H6C2 | C6 | C7 | C8 | 96.2° | 59.9° |
| H6C2 | C6 | C7 | H7C1 | 29.1° | 60.0° |
| H6C2 | C6 | C7 | H7C2 | 138.6° | 180.0° |
| C8 | C7 | H7C1 | H7C2 | 119.1° | 120.0° |
| C7 | C8 | C9 | H8C1 | 125.3° | 119.9° |
| C7 | C8 | C9 | H8C2 | 125.2° | 120.1° |
| C7 | C8 | H8C1 | H8C2 | 117.6° | 120.0° |
| C7 | C8 | C9 | C10 | 154.7° | 180.0° |
| C7 | C8 | C9 | H9C1 | 29.4° | 60.0° |
| C7 | C8 | C9 | H9C2 | 80.0° | 59.9° |
| H7C1 | C7 | C8 | C9 | 113.4° | 60.1° |
| H7C1 | C7 | C8 | H8C1 | 121.3° | NaN° |
| H7C1 | C7 | C8 | H8C2 | 11.9° | 60.0° |
| H7C2 | C7 | C8 | C9 | 3.9° | 59.9° |
| H7C2 | C7 | C8 | H8C1 | 129.2° | 60.0° |
| H7C2 | C7 | C8 | H8C2 | 121.3° | 180.0° |
| C9 | C8 | H8C1 | H8C2 | 117.6° | 120.0° |
| C8 | C9 | C10 | H9C1 | 125.3° | 120.0° |
| C8 | C9 | C10 | H9C2 | 125.2° | 120.1° |
| C8 | C9 | H9C1 | H9C2 | 117.5° | 120.0° |
| C8 | C9 | C10 | C11 | 143.2° | 180.0° |
| C8 | C9 | C10 | H101 | 91.5° | 60.0° |
| C8 | C9 | C10 | H102 | 17.9° | 59.9° |
| H8C1 | C8 | C9 | C10 | 80.0° | 60.1° |
| H8C1 | C8 | C9 | H9C1 | 154.7° | 180.0° |
| H8C1 | C8 | C9 | H9C2 | 45.3° | 60.0° |
| H8C2 | C8 | C9 | C10 | 29.5° | 59.9° |
| H8C2 | C8 | C9 | H9C1 | 95.8° | 60.1° |
| H8C2 | C8 | C9 | H9C2 | 154.7° | 180.0° |
| C10 | C9 | H9C1 | H9C2 | 117.6° | 120.0° |
| C9 | C10 | C11 | H101 | 125.3° | 119.9° |
| C9 | C10 | C11 | H102 | 125.3° | 120.1° |
| C9 | C10 | H101 | H102 | 118.9° | 119.9° |
| C9 | C10 | C11 | C12 | 126.1° | 180.0° |
| C9 | C10 | C11 | H111 | 0.9° | 60.0° |
| C9 | C10 | C11 | H112 | 108.6° | 59.9° |
| H9C1 | C9 | C10 | C11 | 17.9° | 60.0° |
| H9C1 | C9 | C10 | H101 | 143.2° | 180.0° |
| H9C1 | C9 | C10 | H102 | 107.3° | 60.1° |
| H9C2 | C9 | C10 | C11 | 91.6° | 59.9° |
| H9C2 | C9 | C10 | H101 | 33.7° | 60.1° |
| H9C2 | C9 | C10 | H102 | 143.2° | 180.0° |
| C11 | C10 | H101 | H102 | 118.9° | 120.0° |
| C10 | C11 | C12 | H111 | 125.3° | 120.0° |
| C10 | C11 | C12 | H112 | 125.2° | 120.1° |
| C10 | C11 | H111 | H112 | 118.0° | 120.0° |
| C10 | C11 | C12 | H121 | 0.3° | 60.1° |
| C10 | C11 | C12 | H122 | 109.7° | 59.9° |
| H101 | C10 | C11 | C12 | 108.6° | 60.1° |
| H101 | C10 | C11 | H111 | 126.1° | 180.0° |
| H101 | C10 | C11 | H112 | 16.7° | 60.0° |
| H102 | C10 | C11 | C12 | 0.9° | 59.9° |
| H102 | C10 | C11 | H111 | 124.4° | 60.0° |
| H102 | C10 | C11 | H112 | 126.1° | 180.0° |
| C12 | C11 | H111 | H112 | 118.0° | 120.0° |
| C11 | C12 | H121 | H122 | 118.0° | 120.0° |
| H111 | C11 | C12 | H121 | 125.0° | 180.0° |
| H111 | C11 | C12 | H122 | 15.6° | 60.0° |
| H112 | C11 | C12 | H121 | 125.5° | 60.0° |
| H112 | C11 | C12 | H122 | 125.0° | NaN° |
