SSD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C5 | sing | 1.54Å | 1.45Å | |
| C1 | O1 | sing | 1.43Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.55Å | 1.56Å | |
| C2 | O2 | sing | 1.43Å | 1.41Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C3 | S4 | sing | 1.85Å | 1.83Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C5 | S4 | sing | 1.84Å | 1.78Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| S4 | C7 | sing | 1.81Å | 1.76Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C6 | O6 | sing | 1.43Å | 1.41Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C7 | C8 | sing | 1.53Å | 1.49Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | O8 | sing | 1.43Å | 1.43Å | |
| C8 | H8 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | O9 | sing | 1.43Å | 1.43Å | |
| C9 | H9 | sing | 1.09Å | 1.12Å | |
| C10 | O10 | sing | 1.43Å | 1.41Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O9 | S9 | sing | 1.66Å | 1.50Å | |
| S9 | O11 | sing | 1.66Å | 1.42Å | |
| S9 | O12 | sing | 1.66Å | 1.47Å | |
| S9 | O13 | sing | 1.66Å | 1.41Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 106.0° | 113.5° |
| C2 | C1 | O1 | 113.6° | 108.7° |
| C2 | C1 | H1 | 108.2° | 108.7° |
| C1 | C2 | C3 | 107.2° | 110.3° |
| C1 | C2 | O2 | 103.8° | 109.3° |
| C1 | C2 | H2 | 115.0° | 109.3° |
| C5 | C1 | O1 | 106.7° | 108.6° |
| C5 | C1 | H1 | 115.0° | 108.7° |
| C1 | C5 | S4 | 101.4° | 103.2° |
| C1 | C5 | C6 | 101.9° | 110.7° |
| C1 | C5 | H5 | 121.7° | 110.7° |
| O1 | C1 | H1 | 107.5° | 108.6° |
| C1 | O1 | HO1 | 113.6° | 106.8° |
| C3 | C2 | O2 | 110.9° | 109.3° |
| C3 | C2 | H2 | 108.3° | 109.3° |
| C2 | C3 | S4 | 104.5° | 99.6° |
| C2 | C3 | H31 | 114.1° | 111.3° |
| C2 | C3 | H32 | 114.1° | 111.3° |
| O2 | C2 | H2 | 111.5° | 109.3° |
| C2 | O2 | HO2 | 103.7° | 106.8° |
| S4 | C3 | H31 | 114.1° | 111.4° |
| S4 | C3 | H32 | 114.1° | 111.4° |
| C3 | S4 | C5 | 92.5° | 98.2° |
| C3 | S4 | C7 | 102.0° | 100.0° |
| H31 | C3 | H32 | 96.4° | 111.3° |
| S4 | C5 | C6 | 117.0° | 110.8° |
| S4 | C5 | H5 | 107.9° | 110.7° |
| C5 | S4 | C7 | 108.5° | 100.0° |
| C6 | C5 | H5 | 107.4° | 110.6° |
| C5 | C6 | O6 | 98.1° | 109.5° |
| C5 | C6 | H61 | 116.6° | 109.5° |
| C5 | C6 | H62 | 116.6° | 109.5° |
| S4 | C7 | C8 | 119.4° | 109.5° |
| S4 | C7 | H71 | 108.6° | 109.5° |
| S4 | C7 | H72 | 108.6° | 109.5° |
| O6 | C6 | H61 | 116.6° | 109.5° |
| O6 | C6 | H62 | 116.6° | 109.5° |
| C6 | O6 | HO6 | 98.1° | 106.8° |
| H61 | C6 | H62 | 93.8° | 109.4° |
| C8 | C7 | H71 | 108.6° | 109.4° |
| C8 | C7 | H72 | 108.6° | 109.5° |
| C7 | C8 | C9 | 113.3° | 109.5° |
| C7 | C8 | O8 | 111.3° | 109.5° |
| C7 | C8 | H8 | 103.6° | 109.5° |
| H71 | C7 | H72 | 101.4° | 109.5° |
| C9 | C8 | O8 | 102.3° | 109.5° |
| C9 | C8 | H8 | 112.4° | 109.5° |
| C8 | C9 | C10 | 112.6° | 109.5° |
| C8 | C9 | O9 | 112.9° | 109.5° |
| C8 | C9 | H9 | 104.1° | 109.5° |
| O8 | C8 | H8 | 114.3° | 109.5° |
| C8 | O8 | HO8 | 111.3° | 106.8° |
| C10 | C9 | O9 | 107.2° | 109.5° |
| C10 | C9 | H9 | 110.2° | 109.5° |
| C9 | C10 | O10 | 111.3° | 109.5° |
| C9 | C10 | H101 | 111.5° | 109.5° |
| C9 | C10 | H102 | 111.5° | 109.5° |
| O9 | C9 | H9 | 109.9° | 109.4° |
| C9 | O9 | S9 | 123.3° | 106.8° |
| O10 | C10 | H101 | 111.5° | 109.4° |
| O10 | C10 | H102 | 111.5° | 109.5° |
| C10 | O10 | H10 | 111.3° | 106.8° |
| H101 | C10 | H102 | 98.9° | 109.5° |
| O9 | S9 | O11 | 110.6° | 180.0° |
| O9 | S9 | O12 | 105.0° | 90.0° |
| O9 | S9 | O13 | 104.9° | 90.0° |
| O11 | S9 | O12 | 114.4° | 90.0° |
| O11 | S9 | O13 | 108.6° | 90.0° |
| O12 | S9 | O13 | 112.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | O1 | 121.4° | 121.0° |
| C2 | C1 | C5 | H1 | 119.5° | 121.0° |
| C2 | C1 | O1 | H1 | 119.7° | 118.1° |
| C1 | C2 | C3 | O2 | 112.6° | 120.1° |
| C1 | C2 | C3 | H2 | 124.7° | 120.2° |
| C1 | C2 | O2 | H2 | 124.4° | 119.6° |
| C1 | C2 | C3 | S4 | 10.9° | 39.5° |
| C1 | C2 | C3 | H31 | 136.1° | 78.1° |
| C1 | C2 | C3 | H32 | 114.4° | 157.1° |
| C2 | C1 | C5 | S4 | 55.5° | 4.8° |
| C2 | C1 | C5 | C6 | 176.6° | 113.9° |
| C2 | C1 | C5 | H5 | 64.0° | 123.2° |
| C1 | C2 | O2 | HO2 | 180.0° | 177.8° |
| C2 | C1 | O1 | HO1 | 180.0° | 61.4° |
| C5 | C1 | O1 | H1 | 123.9° | 118.0° |
| C5 | C1 | C2 | C3 | 43.4° | 30.8° |
| C5 | C1 | C2 | O2 | 160.9° | 89.4° |
| C5 | C1 | C2 | H2 | 77.1° | 151.0° |
| C1 | C5 | S4 | C3 | 42.5° | 17.3° |
| C1 | C5 | S4 | C6 | 109.8° | 118.5° |
| C1 | C5 | S4 | H5 | 129.0° | 118.4° |
| C1 | C5 | C6 | H5 | 129.0° | 123.0° |
| C1 | C5 | S4 | C7 | 146.0° | 119.1° |
| C5 | C1 | O1 | HO1 | 63.6° | 174.7° |
| C1 | C5 | C6 | O6 | 176.5° | 56.4° |
| C1 | C5 | C6 | H61 | 51.3° | 63.6° |
| C1 | C5 | C6 | H62 | 58.2° | 176.4° |
| O1 | C1 | C2 | C3 | 160.3° | 90.1° |
| O1 | C1 | C2 | O2 | 82.3° | 149.7° |
| O1 | C1 | C2 | H2 | 39.8° | 30.1° |
| O1 | C1 | C5 | S4 | 177.0° | 116.2° |
| O1 | C1 | C5 | C6 | 62.0° | 125.2° |
| O1 | C1 | C5 | H5 | 57.4° | 2.3° |
| H1 | C1 | C2 | C3 | 80.4° | 151.8° |
| H1 | C1 | C2 | O2 | 37.0° | 31.7° |
| H1 | C1 | C2 | H2 | 159.1° | 87.9° |
| H1 | C1 | C5 | S4 | 63.9° | 125.8° |
| H1 | C1 | C5 | C6 | 57.1° | 7.2° |
| H1 | C1 | C5 | H5 | 176.5° | 115.8° |
| H1 | C1 | O1 | HO1 | 60.3° | 56.7° |
| C3 | C2 | O2 | H2 | 120.9° | 119.6° |
| C2 | C3 | S4 | H31 | 125.3° | 117.6° |
| C2 | C3 | S4 | H32 | 125.3° | 117.6° |
| C2 | C3 | H31 | H32 | 120.0° | 124.8° |
| C2 | C3 | S4 | C5 | 17.7° | 32.8° |
| C2 | C3 | S4 | C7 | 127.2° | 134.6° |
| C3 | C2 | O2 | HO2 | 65.2° | 61.4° |
| O2 | C2 | C3 | S4 | 123.5° | 80.6° |
| O2 | C2 | C3 | H31 | 111.2° | 161.7° |
| O2 | C2 | C3 | H32 | 1.8° | 37.0° |
| H2 | C2 | C3 | S4 | 113.8° | 159.7° |
| H2 | C2 | C3 | H31 | 11.5° | 42.1° |
| H2 | C2 | C3 | H32 | 120.9° | 82.7° |
| H2 | C2 | O2 | HO2 | 55.6° | 58.2° |
| S4 | C3 | H31 | H32 | 120.0° | 125.0° |
| C3 | S4 | C5 | C7 | 103.5° | 101.8° |
| C3 | S4 | C5 | C6 | 152.3° | 135.9° |
| C3 | S4 | C5 | H5 | 86.5° | 101.1° |
| C3 | S4 | C7 | C8 | 94.4° | 69.5° |
| C3 | S4 | C7 | H71 | 140.4° | 170.5° |
| C3 | S4 | C7 | H72 | 30.9° | 50.5° |
| H31 | C3 | S4 | C5 | 107.6° | 84.7° |
| H31 | C3 | S4 | C7 | 1.9° | 17.0° |
| H32 | C3 | S4 | C5 | 142.9° | 150.4° |
| H32 | C3 | S4 | C7 | 107.5° | 107.9° |
| S4 | C5 | C6 | H5 | 121.4° | 123.1° |
| S4 | C5 | C6 | O6 | 66.9° | 170.4° |
| S4 | C5 | C6 | H61 | 58.3° | 50.3° |
| S4 | C5 | C6 | H62 | 167.8° | 69.6° |
| C5 | S4 | C7 | C8 | 168.8° | 169.8° |
| C5 | S4 | C7 | H71 | 43.5° | 70.2° |
| C5 | S4 | C7 | H72 | 66.0° | 49.8° |
| C6 | C5 | S4 | C7 | 104.1° | 122.4° |
| C5 | C6 | O6 | H61 | 125.3° | 120.0° |
| C5 | C6 | O6 | H62 | 125.2° | 120.0° |
| C5 | C6 | H61 | H62 | 122.3° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 179.9° |
| H5 | C5 | S4 | C7 | 17.1° | 0.7° |
| H5 | C5 | C6 | O6 | 54.5° | 66.5° |
| H5 | C5 | C6 | H61 | 179.7° | 173.5° |
| H5 | C5 | C6 | H62 | 70.8° | 53.5° |
| S4 | C7 | C8 | H71 | 125.3° | 120.0° |
| S4 | C7 | C8 | H72 | 125.2° | 120.0° |
| S4 | C7 | H71 | H72 | 114.3° | 120.0° |
| S4 | C7 | C8 | C9 | 161.6° | 180.0° |
| S4 | C7 | C8 | O8 | 47.0° | 60.0° |
| S4 | C7 | C8 | H8 | 76.3° | 60.0° |
| O6 | C6 | H61 | H62 | 122.4° | 120.0° |
| H61 | C6 | O6 | HO6 | 54.8° | 59.9° |
| H62 | C6 | O6 | HO6 | 54.7° | 60.0° |
| C8 | C7 | H71 | H72 | 114.3° | 120.0° |
| C7 | C8 | C9 | O8 | 119.9° | 120.0° |
| C7 | C8 | C9 | H8 | 117.0° | 120.0° |
| C7 | C8 | O8 | H8 | 117.0° | 120.0° |
| C7 | C8 | C9 | C10 | 175.4° | 180.0° |
| C7 | C8 | C9 | O9 | 53.9° | 60.0° |
| C7 | C8 | C9 | H9 | 65.3° | 59.9° |
| C7 | C8 | O8 | HO8 | 180.0° | 60.0° |
| H71 | C7 | C8 | C9 | 36.3° | 60.0° |
| H71 | C7 | C8 | O8 | 78.3° | 60.0° |
| H71 | C7 | C8 | H8 | 158.4° | 180.0° |
| H72 | C7 | C8 | C9 | 73.2° | 60.0° |
| H72 | C7 | C8 | O8 | 172.2° | 180.0° |
| H72 | C7 | C8 | H8 | 48.9° | 60.0° |
| C9 | C8 | O8 | H8 | 121.8° | 120.0° |
| C8 | C9 | C10 | O9 | 124.7° | 120.0° |
| C8 | C9 | C10 | H9 | 115.8° | 120.0° |
| C8 | C9 | O9 | H9 | 115.7° | 120.0° |
| C8 | C9 | C10 | O10 | 63.0° | 55.3° |
| C8 | C9 | C10 | H101 | 62.3° | 64.6° |
| C8 | C9 | C10 | H102 | 171.8° | 175.4° |
| C9 | C8 | O8 | HO8 | 58.7° | 60.0° |
| C8 | C9 | O9 | S9 | 115.3° | 98.2° |
| O8 | C8 | C9 | C10 | 64.8° | 60.0° |
| O8 | C8 | C9 | O9 | 173.7° | 180.0° |
| O8 | C8 | C9 | H9 | 54.6° | 60.0° |
| H8 | C8 | C9 | C10 | 58.3° | 60.0° |
| H8 | C8 | C9 | O9 | 63.2° | 60.0° |
| H8 | C8 | C9 | H9 | 177.7° | 180.0° |
| H8 | C8 | O8 | HO8 | 63.0° | 180.0° |
| C10 | C9 | O9 | H9 | 119.8° | 120.0° |
| C9 | C10 | O10 | H101 | 125.3° | 119.9° |
| C9 | C10 | O10 | H102 | 125.3° | 120.1° |
| C9 | C10 | H101 | H102 | 117.4° | 120.1° |
| C9 | C10 | O10 | H10 | 180.0° | 180.0° |
| C10 | C9 | O9 | S9 | 120.2° | 141.8° |
| O9 | C9 | C10 | O10 | 61.8° | 64.7° |
| O9 | C9 | C10 | H101 | 173.0° | 175.4° |
| O9 | C9 | C10 | H102 | 63.5° | 55.4° |
| C9 | O9 | S9 | O11 | 44.6° | 47.6° |
| C9 | O9 | S9 | O12 | 168.5° | 95.2° |
| C9 | O9 | S9 | O13 | 72.3° | 144.8° |
| H9 | C9 | C10 | O10 | 178.7° | 175.4° |
| H9 | C9 | C10 | H101 | 53.4° | 55.4° |
| H9 | C9 | C10 | H102 | 56.0° | 64.6° |
| H9 | C9 | O9 | S9 | 0.4° | 21.8° |
| O10 | C10 | H101 | H102 | 117.4° | 120.0° |
| H101 | C10 | O10 | H10 | 54.7° | 60.1° |
| H102 | C10 | O10 | H10 | 54.8° | 59.9° |
| O9 | S9 | O11 | O12 | 118.3° | 142.8° |
| O9 | S9 | O11 | O13 | 114.6° | 97.2° |
| O9 | S9 | O12 | O13 | 113.7° | 90.0° |
| O11 | S9 | O12 | O13 | 124.8° | 90.0° |
