SSO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.59Å | |
| C1 | C5 | sing | 1.54Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | O2 | sing | 1.43Å | 1.45Å | |
| C2 | C3 | sing | 1.55Å | 1.54Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | S4 | sing | 1.85Å | 1.85Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| S4 | C5 | sing | 1.84Å | 1.88Å | |
| S4 | C7 | sing | 1.81Å | 1.83Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| C6 | O6 | sing | 1.43Å | 1.46Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | O8 | sing | 1.43Å | 1.48Å | |
| C8 | C9 | sing | 1.53Å | 1.58Å | |
| C8 | H8 | sing | 1.09Å | 1.11Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | O9 | sing | 1.43Å | 1.50Å | |
| C9 | H9 | sing | 1.09Å | 1.12Å | |
| C10 | O10 | sing | 1.43Å | 1.42Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| O9 | S9 | sing | 1.66Å | 1.49Å | |
| S9 | O11 | sing | 1.66Å | 1.44Å | |
| S9 | O12 | sing | 1.66Å | 1.49Å | |
| S9 | O13 | sing | 1.66Å | 1.45Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 107.8° | 108.7° |
| O1 | C1 | C5 | 107.6° | 108.6° |
| O1 | C1 | H1 | 110.6° | 108.6° |
| C1 | O1 | HO1 | 107.8° | 106.8° |
| C2 | C1 | C5 | 105.5° | 113.5° |
| C2 | C1 | H1 | 112.4° | 108.7° |
| C1 | C2 | O2 | 105.2° | 109.2° |
| C1 | C2 | C3 | 110.7° | 110.3° |
| C1 | C2 | H2 | 111.7° | 109.3° |
| C5 | C1 | H1 | 112.6° | 108.7° |
| C1 | C5 | S4 | 102.2° | 103.2° |
| C1 | C5 | C6 | 117.6° | 110.7° |
| C1 | C5 | H5 | 111.4° | 110.7° |
| O2 | C2 | C3 | 110.2° | 109.3° |
| O2 | C2 | H2 | 112.2° | 109.3° |
| C2 | O2 | HO2 | 105.2° | 106.8° |
| C3 | C2 | H2 | 106.8° | 109.3° |
| C2 | C3 | S4 | 105.9° | 99.6° |
| C2 | C3 | H31 | 113.6° | 111.4° |
| C2 | C3 | H32 | 113.6° | 111.4° |
| S4 | C3 | H31 | 113.5° | 111.4° |
| S4 | C3 | H32 | 113.5° | 111.3° |
| C3 | S4 | C5 | 91.1° | 98.2° |
| C3 | S4 | C7 | 99.5° | 100.0° |
| H31 | C3 | H32 | 96.9° | 111.3° |
| C5 | S4 | C7 | 115.2° | 100.0° |
| S4 | C5 | C6 | 115.4° | 110.8° |
| S4 | C5 | H5 | 113.8° | 110.6° |
| S4 | C7 | C8 | 106.9° | 109.5° |
| S4 | C7 | H71 | 113.2° | 109.5° |
| S4 | C7 | H72 | 113.1° | 109.5° |
| C6 | C5 | H5 | 96.9° | 110.6° |
| C5 | C6 | O6 | 112.4° | 109.5° |
| C5 | C6 | H61 | 111.1° | 109.5° |
| C5 | C6 | H62 | 111.1° | 109.5° |
| O6 | C6 | H61 | 111.1° | 109.5° |
| O6 | C6 | H62 | 111.1° | 109.4° |
| C6 | O6 | HO6 | 112.4° | 106.8° |
| H61 | C6 | H62 | 99.2° | 109.5° |
| C8 | C7 | H71 | 113.1° | 109.5° |
| C8 | C7 | H72 | 113.2° | 109.4° |
| C7 | C8 | O8 | 110.9° | 109.5° |
| C7 | C8 | C9 | 112.3° | 109.5° |
| C7 | C8 | H8 | 108.0° | 109.4° |
| H71 | C7 | H72 | 97.3° | 109.5° |
| O8 | C8 | C9 | 113.3° | 109.5° |
| O8 | C8 | H8 | 106.8° | 109.5° |
| C8 | O8 | HO8 | 110.9° | 106.8° |
| C9 | C8 | H8 | 105.2° | 109.5° |
| C8 | C9 | C10 | 121.6° | 109.4° |
| C8 | C9 | O9 | 116.0° | 109.5° |
| C8 | C9 | H9 | 112.8° | 109.5° |
| C10 | C9 | O9 | 122.2° | 109.5° |
| C10 | C9 | H9 | 54.5° | 109.5° |
| C9 | C10 | O10 | 98.1° | 109.5° |
| C9 | C10 | H101 | 116.6° | 109.5° |
| C9 | C10 | H102 | 116.6° | 109.5° |
| O9 | C9 | H9 | 106.8° | 109.5° |
| C9 | O9 | S9 | 127.3° | 106.8° |
| O10 | C10 | H101 | 116.6° | 109.4° |
| O10 | C10 | H102 | 116.6° | 109.4° |
| C10 | O10 | H10 | 98.1° | 106.9° |
| H101 | C10 | H102 | 93.7° | 109.5° |
| O9 | S9 | O11 | 110.2° | 180.0° |
| O9 | S9 | O12 | 106.1° | 90.0° |
| O9 | S9 | O13 | 107.7° | 90.0° |
| O11 | S9 | O12 | 112.3° | 90.0° |
| O11 | S9 | O13 | 106.4° | 90.0° |
| O12 | S9 | O13 | 114.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C5 | 114.8° | 120.9° |
| O1 | C1 | C2 | H1 | 122.1° | 118.1° |
| O1 | C1 | C5 | H1 | 122.1° | 118.0° |
| O1 | C1 | C2 | O2 | 92.3° | 149.7° |
| O1 | C1 | C2 | C3 | 148.7° | 90.1° |
| O1 | C1 | C2 | H2 | 29.7° | 30.2° |
| O1 | C1 | C5 | S4 | 164.4° | 116.2° |
| O1 | C1 | C5 | C6 | 68.1° | 125.2° |
| O1 | C1 | C5 | H5 | 42.4° | 2.2° |
| C2 | C1 | C5 | H1 | 123.0° | 121.1° |
| C2 | C1 | O1 | HO1 | 180.0° | 61.5° |
| C1 | C2 | O2 | C3 | 119.4° | 120.8° |
| C1 | C2 | O2 | H2 | 121.7° | 119.6° |
| C1 | C2 | C3 | H2 | 121.8° | 120.2° |
| C1 | C2 | O2 | HO2 | 180.0° | 177.8° |
| C1 | C2 | C3 | S4 | 0.8° | 39.5° |
| C1 | C2 | C3 | H31 | 126.1° | 78.1° |
| C1 | C2 | C3 | H32 | 124.5° | 157.1° |
| C2 | C1 | C5 | S4 | 49.5° | 4.8° |
| C2 | C1 | C5 | C6 | 176.9° | 113.8° |
| C2 | C1 | C5 | H5 | 72.5° | 123.1° |
| C5 | C1 | O1 | HO1 | 66.6° | 174.6° |
| C5 | C1 | C2 | O2 | 153.0° | 89.4° |
| C5 | C1 | C2 | C3 | 33.9° | 30.8° |
| C5 | C1 | C2 | H2 | 85.0° | 151.1° |
| C1 | C5 | S4 | C3 | 43.9° | 17.4° |
| C1 | C5 | S4 | C6 | 128.9° | 118.5° |
| C1 | C5 | S4 | H5 | 120.3° | 118.4° |
| C1 | C5 | S4 | C7 | 145.0° | 119.1° |
| C1 | C5 | C6 | H5 | 118.6° | 123.0° |
| C1 | C5 | C6 | O6 | 177.6° | 56.5° |
| C1 | C5 | C6 | H61 | 57.2° | 63.5° |
| C1 | C5 | C6 | H62 | 52.3° | 176.4° |
| H1 | C1 | O1 | HO1 | 56.7° | 56.6° |
| H1 | C1 | C2 | O2 | 29.9° | 31.7° |
| H1 | C1 | C2 | C3 | 89.2° | 151.9° |
| H1 | C1 | C2 | H2 | 151.8° | 87.9° |
| H1 | C1 | C5 | S4 | 73.5° | 125.8° |
| H1 | C1 | C5 | C6 | 53.9° | 7.2° |
| H1 | C1 | C5 | H5 | 164.5° | 115.8° |
| O2 | C2 | C3 | H2 | 122.1° | 119.6° |
| O2 | C2 | C3 | S4 | 116.8° | 80.6° |
| O2 | C2 | C3 | H31 | 117.9° | 161.8° |
| O2 | C2 | C3 | H32 | 8.4° | 36.9° |
| C3 | C2 | O2 | HO2 | 60.6° | 61.4° |
| C2 | C3 | S4 | H31 | 125.3° | 117.6° |
| C2 | C3 | S4 | H32 | 125.3° | 117.6° |
| C2 | C3 | H31 | H32 | 119.5° | 124.9° |
| C2 | C3 | S4 | C5 | 23.8° | 32.8° |
| C2 | C3 | S4 | C7 | 139.6° | 134.6° |
| H2 | C2 | O2 | HO2 | 58.3° | 58.2° |
| H2 | C2 | C3 | S4 | 121.0° | 159.8° |
| H2 | C2 | C3 | H31 | 4.2° | 42.2° |
| H2 | C2 | C3 | H32 | 113.7° | 82.7° |
| S4 | C3 | H31 | H32 | 119.5° | 124.9° |
| C3 | S4 | C5 | C7 | 101.0° | 101.8° |
| C3 | S4 | C5 | C6 | 172.8° | 135.9° |
| C3 | S4 | C5 | H5 | 76.3° | 101.0° |
| C3 | S4 | C7 | C8 | 171.9° | 69.5° |
| C3 | S4 | C7 | H71 | 62.9° | 170.5° |
| C3 | S4 | C7 | H72 | 46.6° | 50.4° |
| H31 | C3 | S4 | C5 | 101.4° | 84.8° |
| H31 | C3 | S4 | C7 | 14.4° | 17.0° |
| H32 | C3 | S4 | C5 | 149.1° | 150.4° |
| H32 | C3 | S4 | C7 | 95.1° | 107.9° |
| S4 | C5 | C6 | H5 | 120.5° | 123.1° |
| S4 | C5 | C6 | O6 | 61.6° | 170.3° |
| S4 | C5 | C6 | H61 | 63.7° | 50.4° |
| S4 | C5 | C6 | H62 | 173.1° | 69.7° |
| C5 | S4 | C7 | C8 | 92.4° | 169.8° |
| C5 | S4 | C7 | H71 | 32.9° | 70.2° |
| C5 | S4 | C7 | H72 | 142.3° | 49.9° |
| C7 | S4 | C5 | C6 | 86.1° | 122.4° |
| C7 | S4 | C5 | H5 | 24.7° | 0.7° |
| S4 | C7 | C8 | H71 | 125.3° | 120.0° |
| S4 | C7 | C8 | H72 | 125.3° | 120.0° |
| S4 | C7 | H71 | H72 | 119.1° | 120.1° |
| S4 | C7 | C8 | O8 | 71.2° | 65.0° |
| S4 | C7 | C8 | C9 | 160.9° | 175.0° |
| S4 | C7 | C8 | H8 | 45.4° | 55.0° |
| C5 | C6 | O6 | H61 | 125.2° | 120.0° |
| C5 | C6 | O6 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 117.0° | 120.1° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| H5 | C5 | C6 | O6 | 59.0° | 66.6° |
| H5 | C5 | C6 | H61 | 175.8° | 173.5° |
| H5 | C5 | C6 | H62 | 66.3° | 53.4° |
| O6 | C6 | H61 | H62 | 117.0° | 120.0° |
| H61 | C6 | O6 | HO6 | 54.7° | 59.9° |
| H62 | C6 | O6 | HO6 | 54.7° | 60.0° |
| C8 | C7 | H71 | H72 | 119.1° | 119.9° |
| C7 | C8 | O8 | C9 | 127.3° | 120.0° |
| C7 | C8 | O8 | H8 | 117.4° | 120.0° |
| C7 | C8 | C9 | H8 | 117.2° | 120.0° |
| C7 | C8 | O8 | HO8 | 180.0° | 60.0° |
| C7 | C8 | C9 | C10 | 132.6° | 180.0° |
| C7 | C8 | C9 | O9 | 52.4° | 60.0° |
| C7 | C8 | C9 | H9 | 71.4° | 60.0° |
| H71 | C7 | C8 | O8 | 163.5° | 175.0° |
| H71 | C7 | C8 | C9 | 35.7° | 55.0° |
| H71 | C7 | C8 | H8 | 79.8° | 65.0° |
| H72 | C7 | C8 | O8 | 54.0° | 55.0° |
| H72 | C7 | C8 | C9 | 73.8° | 65.0° |
| H72 | C7 | C8 | H8 | 170.7° | 175.0° |
| O8 | C8 | C9 | H8 | 116.3° | 120.0° |
| O8 | C8 | C9 | C10 | 6.1° | 60.0° |
| O8 | C8 | C9 | O9 | 178.9° | 180.0° |
| O8 | C8 | C9 | H9 | 55.2° | 60.0° |
| C9 | C8 | O8 | HO8 | 52.7° | 60.0° |
| C8 | C9 | C10 | O9 | 174.7° | 120.0° |
| C8 | C9 | C10 | H9 | 97.0° | 120.0° |
| C8 | C9 | O9 | H9 | 126.8° | 120.0° |
| C8 | C9 | C10 | O10 | 155.3° | 55.0° |
| C8 | C9 | C10 | H101 | 79.4° | 175.0° |
| C8 | C9 | C10 | H102 | 30.1° | 65.0° |
| C8 | C9 | O9 | S9 | 125.4° | 145.0° |
| H8 | C8 | O8 | HO8 | 62.6° | 179.9° |
| H8 | C8 | C9 | C10 | 110.2° | 60.0° |
| H8 | C8 | C9 | O9 | 64.8° | 60.0° |
| H8 | C8 | C9 | H9 | 171.5° | 180.0° |
| C10 | C9 | O9 | H9 | 58.2° | 120.0° |
| C9 | C10 | O10 | H101 | 125.3° | 120.0° |
| C9 | C10 | O10 | H102 | 125.3° | 120.0° |
| C9 | C10 | H101 | H102 | 122.4° | 120.0° |
| C9 | C10 | O10 | H10 | 180.0° | 180.0° |
| C10 | C9 | O9 | S9 | 59.6° | 95.0° |
| O9 | C9 | C10 | O10 | 19.4° | 65.0° |
| O9 | C9 | C10 | H101 | 105.9° | 55.0° |
| O9 | C9 | C10 | H102 | 144.6° | 175.0° |
| C9 | O9 | S9 | O11 | 90.1° | 46.7° |
| C9 | O9 | S9 | O12 | 31.7° | 60.0° |
| C9 | O9 | S9 | O13 | 154.3° | 180.0° |
| H9 | C9 | C10 | O10 | 107.7° | 175.0° |
| H9 | C9 | C10 | H101 | 17.6° | 65.0° |
| H9 | C9 | C10 | H102 | 127.0° | 55.0° |
| H9 | C9 | O9 | S9 | 1.4° | 25.0° |
| O10 | C10 | H101 | H102 | 122.3° | 119.9° |
| H101 | C10 | O10 | H10 | 54.7° | 60.0° |
| H102 | C10 | O10 | H10 | 54.7° | 60.0° |
| O9 | S9 | O11 | O12 | 118.0° | 106.7° |
| O9 | S9 | O11 | O13 | 116.4° | 133.3° |
| O9 | S9 | O12 | O13 | 118.4° | 90.0° |
| O11 | S9 | O12 | O13 | 121.2° | 90.0° |
