1DB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S | doub | 1.42Å | 1.48Å | |
| S | O1 | sing | 1.52Å | 1.49Å | |
| S | O2 | doub | 1.42Å | 1.49Å | |
| S | C1 | sing | 1.81Å | 1.67Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H1C1 | sing | 1.09Å | 1.12Å | |
| C1 | H1C2 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2C1 | sing | 1.09Å | 1.11Å | |
| C2 | H2C2 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H3C1 | sing | 1.09Å | 1.11Å | |
| C3 | H3C2 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H4C1 | sing | 1.09Å | 1.12Å | |
| C4 | H4C2 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H5C1 | sing | 1.09Å | 1.11Å | |
| C5 | H5C2 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H6C1 | sing | 1.09Å | 1.11Å | |
| C6 | H6C2 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | H7C1 | sing | 1.09Å | 1.12Å | |
| C7 | H7C2 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H8C1 | sing | 1.09Å | 1.12Å | |
| C8 | H8C2 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H9C1 | sing | 1.09Å | 1.11Å | |
| C9 | H9C2 | sing | 1.09Å | 1.11Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S | O1 | 123.6° | 102.8° |
| O3 | S | O2 | 105.5° | 122.1° |
| O3 | S | C1 | 105.6° | 111.6° |
| O1 | S | O2 | 98.1° | 102.8° |
| O1 | S | C1 | 106.3° | 103.2° |
| S | O1 | H1 | 109.5° | 106.8° |
| O2 | S | C1 | 118.7° | 111.6° |
| S | C1 | C2 | 112.6° | 109.5° |
| S | C1 | H1C1 | 111.1° | 109.5° |
| S | C1 | H1C2 | 111.1° | 109.5° |
| C2 | C1 | H1C1 | 111.1° | 109.5° |
| C2 | C1 | H1C2 | 111.1° | 109.5° |
| C1 | C2 | C3 | 112.7° | 109.5° |
| C1 | C2 | H2C1 | 111.0° | 109.4° |
| C1 | C2 | H2C2 | 111.0° | 109.5° |
| H1C1 | C1 | H1C2 | 99.3° | 109.4° |
| C3 | C2 | H2C1 | 111.0° | 109.5° |
| C3 | C2 | H2C2 | 111.0° | 109.5° |
| C2 | C3 | C4 | 111.3° | 109.5° |
| C2 | C3 | H3C1 | 111.6° | 109.5° |
| C2 | C3 | H3C2 | 111.6° | 109.4° |
| H2C1 | C2 | H2C2 | 99.3° | 109.5° |
| C4 | C3 | H3C1 | 111.5° | 109.5° |
| C4 | C3 | H3C2 | 111.5° | 109.4° |
| C3 | C4 | C5 | 111.4° | 109.5° |
| C3 | C4 | H4C1 | 111.5° | 109.5° |
| C3 | C4 | H4C2 | 111.5° | 109.4° |
| H3C1 | C3 | H3C2 | 98.8° | 109.5° |
| C5 | C4 | H4C1 | 111.5° | 109.5° |
| C5 | C4 | H4C2 | 111.5° | 109.4° |
| C4 | C5 | C6 | 112.6° | 109.4° |
| C4 | C5 | H5C1 | 111.0° | 109.5° |
| C4 | C5 | H5C2 | 111.0° | 109.4° |
| H4C1 | C4 | H4C2 | 98.9° | 109.5° |
| C6 | C5 | H5C1 | 111.0° | 109.5° |
| C6 | C5 | H5C2 | 111.1° | 109.5° |
| C5 | C6 | C7 | 112.0° | 109.4° |
| C5 | C6 | H6C1 | 111.3° | 109.5° |
| C5 | C6 | H6C2 | 111.3° | 109.5° |
| H5C1 | C5 | H5C2 | 99.3° | 109.5° |
| C7 | C6 | H6C1 | 111.3° | 109.5° |
| C7 | C6 | H6C2 | 111.3° | 109.4° |
| C6 | C7 | C8 | 111.3° | 109.4° |
| C6 | C7 | H7C1 | 111.6° | 109.5° |
| C6 | C7 | H7C2 | 111.5° | 109.4° |
| H6C1 | C6 | H6C2 | 99.1° | 109.5° |
| C8 | C7 | H7C1 | 111.5° | 109.5° |
| C8 | C7 | H7C2 | 111.5° | 109.5° |
| C7 | C8 | C9 | 113.1° | 109.4° |
| C7 | C8 | H8C1 | 110.9° | 109.5° |
| C7 | C8 | H8C2 | 110.9° | 109.5° |
| H7C1 | C7 | H7C2 | 98.8° | 109.5° |
| C9 | C8 | H8C1 | 110.9° | 109.5° |
| C9 | C8 | H8C2 | 110.9° | 109.4° |
| C8 | C9 | C10 | 110.7° | 109.5° |
| C8 | C9 | H9C1 | 111.8° | 109.5° |
| C8 | C9 | H9C2 | 111.7° | 109.4° |
| H8C1 | C8 | H8C2 | 99.4° | 109.5° |
| C10 | C9 | H9C1 | 111.8° | 109.5° |
| C10 | C9 | H9C2 | 111.7° | 109.4° |
| C9 | C10 | H101 | 110.7° | 109.5° |
| C9 | C10 | H102 | 111.8° | 109.5° |
| C9 | C10 | H103 | 111.7° | 109.4° |
| H9C1 | C9 | H9C2 | 98.6° | 109.5° |
| H101 | C10 | H102 | 111.8° | 109.5° |
| H101 | C10 | H103 | 111.8° | 109.4° |
| H102 | C10 | H103 | 98.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S | O1 | O2 | 114.8° | 127.6° |
| O3 | S | O1 | C1 | 122.0° | 116.2° |
| O3 | S | O2 | C1 | 118.0° | 135.8° |
| O3 | S | O1 | H1 | 177.5° | 63.8° |
| O3 | S | C1 | C2 | 107.9° | 70.3° |
| O3 | S | C1 | H1C1 | 17.3° | 49.7° |
| O3 | S | C1 | H1C2 | 126.8° | 169.7° |
| O1 | S | O2 | C1 | 113.7° | 110.0° |
| O1 | S | C1 | C2 | 24.9° | 180.0° |
| O1 | S | C1 | H1C1 | 150.2° | 60.0° |
| O1 | S | C1 | H1C2 | 100.3° | 59.9° |
| O2 | S | O1 | H1 | 62.8° | 63.8° |
| O2 | S | C1 | C2 | 134.1° | 70.3° |
| O2 | S | C1 | H1C1 | 100.7° | 169.7° |
| O2 | S | C1 | H1C2 | 8.8° | 49.8° |
| C1 | S | O1 | H1 | 60.5° | 180.0° |
| S | C1 | C2 | H1C1 | 125.3° | 120.0° |
| S | C1 | C2 | H1C2 | 125.3° | 120.1° |
| S | C1 | H1C1 | H1C2 | 117.0° | 120.0° |
| S | C1 | C2 | C3 | 127.0° | 180.0° |
| S | C1 | C2 | H2C1 | 107.7° | 60.0° |
| S | C1 | C2 | H2C2 | 1.7° | 60.0° |
| C2 | C1 | H1C1 | H1C2 | 117.0° | 120.0° |
| C1 | C2 | C3 | H2C1 | 125.3° | 120.0° |
| C1 | C2 | C3 | H2C2 | 125.3° | 120.0° |
| C1 | C2 | H2C1 | H2C2 | 116.9° | 120.0° |
| C1 | C2 | C3 | C4 | 86.4° | 180.0° |
| C1 | C2 | C3 | H3C1 | 38.9° | 60.0° |
| C1 | C2 | C3 | H3C2 | 148.4° | 60.0° |
| H1C1 | C1 | C2 | C3 | 1.8° | 60.0° |
| H1C1 | C1 | C2 | H2C1 | 127.0° | 180.0° |
| H1C1 | C1 | C2 | H2C2 | 123.5° | 60.0° |
| H1C2 | C1 | C2 | C3 | 107.7° | 60.0° |
| H1C2 | C1 | C2 | H2C1 | 17.6° | 60.0° |
| H1C2 | C1 | C2 | H2C2 | 127.0° | 180.0° |
| C3 | C2 | H2C1 | H2C2 | 116.9° | 120.0° |
| C2 | C3 | C4 | H3C1 | 125.3° | 120.0° |
| C2 | C3 | C4 | H3C2 | 125.3° | 119.9° |
| C2 | C3 | H3C1 | H3C2 | 117.5° | 120.0° |
| C2 | C3 | C4 | C5 | 128.5° | 180.0° |
| C2 | C3 | C4 | H4C1 | 106.2° | 60.0° |
| C2 | C3 | C4 | H4C2 | 3.3° | 60.1° |
| H2C1 | C2 | C3 | C4 | 148.4° | 60.0° |
| H2C1 | C2 | C3 | H3C1 | 86.4° | 180.0° |
| H2C1 | C2 | C3 | H3C2 | 23.1° | 60.0° |
| H2C2 | C2 | C3 | C4 | 38.9° | 60.0° |
| H2C2 | C2 | C3 | H3C1 | 164.2° | 60.0° |
| H2C2 | C2 | C3 | H3C2 | 86.3° | 180.0° |
| C4 | C3 | H3C1 | H3C2 | 117.4° | 120.0° |
| C3 | C4 | C5 | H4C1 | 125.3° | 120.0° |
| C3 | C4 | C5 | H4C2 | 125.3° | 119.9° |
| C3 | C4 | H4C1 | H4C2 | 117.4° | 120.0° |
| C3 | C4 | C5 | C6 | 117.2° | 180.0° |
| C3 | C4 | C5 | H5C1 | 117.6° | 60.0° |
| C3 | C4 | C5 | H5C2 | 8.1° | 60.1° |
| H3C1 | C3 | C4 | C5 | 3.3° | 60.0° |
| H3C1 | C3 | C4 | H4C1 | 128.6° | 180.0° |
| H3C1 | C3 | C4 | H4C2 | 122.0° | 60.0° |
| H3C2 | C3 | C4 | C5 | 106.2° | 60.1° |
| H3C2 | C3 | C4 | H4C1 | 19.1° | 60.0° |
| H3C2 | C3 | C4 | H4C2 | 128.5° | 180.0° |
| C5 | C4 | H4C1 | H4C2 | 117.4° | 120.0° |
| C4 | C5 | C6 | H5C1 | 125.3° | 120.0° |
| C4 | C5 | C6 | H5C2 | 125.3° | 119.9° |
| C4 | C5 | H5C1 | H5C2 | 116.9° | 120.0° |
| C4 | C5 | C6 | C7 | 95.5° | 180.0° |
| C4 | C5 | C6 | H6C1 | 29.8° | 60.0° |
| C4 | C5 | C6 | H6C2 | 139.2° | 60.1° |
| H4C1 | C4 | C5 | C6 | 8.1° | 60.0° |
| H4C1 | C4 | C5 | H5C1 | 117.2° | 180.0° |
| H4C1 | C4 | C5 | H5C2 | 133.4° | 60.0° |
| H4C2 | C4 | C5 | C6 | 117.6° | 60.1° |
| H4C2 | C4 | C5 | H5C1 | 7.7° | 60.0° |
| H4C2 | C4 | C5 | H5C2 | 117.2° | 180.0° |
| C6 | C5 | H5C1 | H5C2 | 116.9° | 120.0° |
| C5 | C6 | C7 | H6C1 | 125.3° | 120.0° |
| C5 | C6 | C7 | H6C2 | 125.3° | 119.9° |
| C5 | C6 | H6C1 | H6C2 | 117.2° | 120.0° |
| C5 | C6 | C7 | C8 | 148.5° | 180.0° |
| C5 | C6 | C7 | H7C1 | 23.2° | 60.0° |
| C5 | C6 | C7 | H7C2 | 86.3° | 60.1° |
| H5C1 | C5 | C6 | C7 | 139.3° | 60.0° |
| H5C1 | C5 | C6 | H6C1 | 95.5° | 180.0° |
| H5C1 | C5 | C6 | H6C2 | 14.0° | 60.0° |
| H5C2 | C5 | C6 | C7 | 29.8° | 60.1° |
| H5C2 | C5 | C6 | H6C1 | 155.0° | 60.0° |
| H5C2 | C5 | C6 | H6C2 | 95.5° | 180.0° |
| C7 | C6 | H6C1 | H6C2 | 117.2° | 120.0° |
| C6 | C7 | C8 | H7C1 | 125.3° | 120.0° |
| C6 | C7 | C8 | H7C2 | 125.3° | 119.9° |
| C6 | C7 | H7C1 | H7C2 | 117.5° | 120.0° |
| C6 | C7 | C8 | C9 | 168.7° | 180.0° |
| C6 | C7 | C8 | H8C1 | 66.1° | 60.0° |
| C6 | C7 | C8 | H8C2 | 43.4° | 60.1° |
| H6C1 | C6 | C7 | C8 | 86.3° | 60.0° |
| H6C1 | C6 | C7 | H7C1 | 148.5° | NaN° |
| H6C1 | C6 | C7 | H7C2 | 39.0° | 60.0° |
| H6C2 | C6 | C7 | C8 | 23.2° | 60.1° |
| H6C2 | C6 | C7 | H7C1 | 102.1° | 60.0° |
| H6C2 | C6 | C7 | H7C2 | 148.4° | 180.0° |
| C8 | C7 | H7C1 | H7C2 | 117.4° | 120.0° |
| C7 | C8 | C9 | H8C1 | 125.2° | 120.0° |
| C7 | C8 | C9 | H8C2 | 125.3° | 119.9° |
| C7 | C8 | H8C1 | H8C2 | 116.8° | 120.0° |
| C7 | C8 | C9 | C10 | 166.9° | 180.0° |
| C7 | C8 | C9 | H9C1 | 67.8° | 60.0° |
| C7 | C8 | C9 | H9C2 | 41.7° | 60.1° |
| H7C1 | C7 | C8 | C9 | 43.4° | 60.0° |
| H7C1 | C7 | C8 | H8C1 | 168.6° | 180.0° |
| H7C1 | C7 | C8 | H8C2 | 81.9° | 60.0° |
| H7C2 | C7 | C8 | C9 | 66.0° | 60.1° |
| H7C2 | C7 | C8 | H8C1 | 59.2° | 60.0° |
| H7C2 | C7 | C8 | H8C2 | 168.7° | 180.0° |
| C9 | C8 | H8C1 | H8C2 | 116.7° | 120.0° |
| C8 | C9 | C10 | H9C1 | 125.3° | 120.0° |
| C8 | C9 | C10 | H9C2 | 125.2° | 119.9° |
| C8 | C9 | H9C1 | H9C2 | 117.7° | 120.0° |
| C8 | C9 | C10 | H101 | 180.0° | 59.9° |
| C8 | C9 | C10 | H102 | 54.7° | 180.0° |
| C8 | C9 | C10 | H103 | 54.8° | 60.0° |
| H8C1 | C8 | C9 | C10 | 41.7° | 60.0° |
| H8C1 | C8 | C9 | H9C1 | 166.9° | 180.0° |
| H8C1 | C8 | C9 | H9C2 | 83.6° | 60.0° |
| H8C2 | C8 | C9 | C10 | 67.8° | 60.1° |
| H8C2 | C8 | C9 | H9C1 | 57.5° | 60.0° |
| H8C2 | C8 | C9 | H9C2 | 167.0° | 180.0° |
| C10 | C9 | H9C1 | H9C2 | 117.6° | 120.0° |
| C9 | C10 | H101 | H102 | 125.3° | 120.1° |
| C9 | C10 | H101 | H103 | 125.2° | 119.9° |
| C9 | C10 | H102 | H103 | 117.6° | 120.0° |
| H9C1 | C9 | C10 | H101 | 54.7° | 179.9° |
| H9C1 | C9 | C10 | H102 | 180.0° | 60.0° |
| H9C1 | C9 | C10 | H103 | 70.5° | 60.1° |
| H9C2 | C9 | C10 | H101 | 54.8° | 60.1° |
| H9C2 | C9 | C10 | H102 | 70.5° | 60.1° |
| H9C2 | C9 | C10 | H103 | 180.0° | 179.9° |
| H101 | C10 | H102 | H103 | 117.7° | 120.0° |
