IXD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2S | S | doub | 1.42Å | 1.48Å | |
| O3S | S | doub | 1.42Å | 1.48Å | |
| S | O1S | sing | 1.52Å | 1.48Å | |
| S | O2 | sing | 1.52Å | 1.54Å | |
| O2 | C2 | sing | 1.43Å | 1.42Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| O5 | C5 | sing | 1.36Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | doub | 1.32Å | 1.33Å | |
| C5 | C6 | sing | 1.47Å | 1.44Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | O3 | sing | 1.43Å | 1.41Å | |
| C6 | O6A | doub | 1.22Å | 1.24Å | |
| C6 | O6B | sing | 1.35Å | 1.26Å | |
| C1 | O1 | sing | 1.43Å | 1.34Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O6B | HO6B | sing | 0.97Å | 0.95Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O1S | HO1S | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2S | S | O3S | 109.5° | 123.2° |
| O2S | S | O1S | 109.0° | 106.4° |
| O2S | S | O2 | 109.7° | 106.4° |
| O3S | S | O1S | 107.7° | 106.4° |
| O3S | S | O2 | 109.8° | 106.5° |
| O1S | S | O2 | 111.1° | 107.2° |
| S | O1S | HO1S | 109.5° | 114.0° |
| S | O2 | C2 | 119.1° | 114.0° |
| O2 | C2 | C1 | 109.4° | 109.7° |
| O2 | C2 | C3 | 111.8° | 109.7° |
| O2 | C2 | H2 | 109.8° | 109.7° |
| O5 | C1 | C2 | 109.8° | 108.3° |
| C1 | O5 | C5 | 116.5° | 117.6° |
| O5 | C1 | O1 | 108.7° | 109.7° |
| O5 | C1 | H1 | 118.3° | 109.7° |
| C1 | C2 | C3 | 109.0° | 108.3° |
| C2 | C1 | O1 | 75.6° | 109.7° |
| C2 | C1 | H1 | 116.4° | 109.7° |
| C1 | C2 | H2 | 108.5° | 109.7° |
| O5 | C5 | C4 | 118.0° | 123.0° |
| O5 | C5 | C6 | 123.6° | 118.5° |
| C2 | C3 | C4 | 108.1° | 109.4° |
| C2 | C3 | O3 | 114.4° | 109.5° |
| C3 | C2 | H2 | 108.4° | 109.7° |
| C2 | C3 | H3 | 108.0° | 109.5° |
| C4 | C5 | C6 | 118.3° | 118.5° |
| C5 | C4 | C3 | 113.9° | 122.3° |
| C5 | C4 | H4 | 123.1° | 118.9° |
| C5 | C6 | O6A | 116.6° | 120.0° |
| C5 | C6 | O6B | 118.3° | 120.0° |
| C4 | C3 | O3 | 108.4° | 109.5° |
| C4 | C3 | H3 | 108.4° | 109.4° |
| C3 | C4 | H4 | 123.0° | 118.8° |
| O3 | C3 | H3 | 109.5° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O6A | C6 | O6B | 125.0° | 120.0° |
| C6 | O6B | HO6B | 109.5° | 117.0° |
| O1 | C1 | H1 | 120.4° | 109.7° |
| C1 | O1 | HO1 | 109.5° | 114.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2S | S | O3S | O1S | 118.4° | 122.9° |
| O2S | S | O3S | O2 | 120.5° | 123.0° |
| O2S | S | O1S | O2 | 121.1° | 113.5° |
| O2S | S | O2 | C2 | 147.2° | 171.5° |
| O2S | S | O1S | HO1S | 118.7° | 66.5° |
| O3S | S | O1S | O2 | 120.2° | 113.6° |
| O3S | S | O2 | C2 | 26.9° | 38.5° |
| O3S | S | O1S | HO1S | 0.0° | 66.5° |
| O1S | S | O2 | C2 | 92.1° | 75.0° |
| S | O2 | C2 | C1 | 83.8° | 94.9° |
| S | O2 | C2 | C3 | 155.5° | 146.2° |
| S | O2 | C2 | H2 | 35.1° | 25.6° |
| O2 | S | O1S | HO1S | 120.3° | 180.0° |
| O2 | C2 | C1 | O5 | 67.7° | 177.3° |
| O2 | C2 | C1 | C3 | 122.4° | 119.7° |
| O2 | C2 | C1 | H2 | 119.8° | 120.6° |
| O2 | C2 | C3 | H2 | 121.2° | 120.6° |
| O2 | C2 | C3 | C4 | 62.1° | 166.9° |
| O2 | C2 | C3 | O3 | 58.8° | 46.9° |
| O2 | C2 | C1 | O1 | 172.7° | 57.6° |
| O2 | C2 | C1 | H1 | 70.2° | 63.0° |
| O2 | C2 | C3 | H3 | 179.1° | 73.2° |
| O5 | C1 | C2 | O1 | 105.0° | 119.7° |
| O5 | C1 | C2 | H1 | 137.9° | 119.7° |
| O5 | C1 | C2 | C3 | 54.8° | 63.0° |
| C1 | O5 | C5 | C4 | 42.5° | 16.7° |
| C1 | O5 | C5 | C6 | 134.3° | 163.3° |
| O5 | C1 | O1 | H1 | 141.2° | 120.6° |
| O5 | C1 | C2 | H2 | 172.6° | 56.7° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.0° |
| C2 | C1 | O5 | C5 | 45.1° | 47.8° |
| C1 | C2 | C3 | H2 | 117.8° | 119.7° |
| C1 | C2 | C3 | C4 | 58.9° | 47.2° |
| C1 | C2 | C3 | O3 | 179.7° | 72.8° |
| C2 | C1 | O1 | H1 | 112.4° | 120.5° |
| C1 | C2 | C3 | H3 | 58.2° | 167.1° |
| C2 | C1 | O1 | HO1 | 73.6° | 178.9° |
| O5 | C5 | C4 | C6 | 176.9° | 180.0° |
| O5 | C5 | C4 | C3 | 46.7° | 0.4° |
| O5 | C5 | C6 | O6A | 38.8° | 180.0° |
| O5 | C5 | C6 | O6B | 143.3° | 0.0° |
| C5 | O5 | C1 | O1 | 35.8° | 167.6° |
| C5 | O5 | C1 | H1 | 178.0° | 71.9° |
| O5 | C5 | C4 | H4 | 133.2° | 179.6° |
| C2 | C3 | C4 | C5 | 55.5° | 17.6° |
| C2 | C3 | C4 | O3 | 124.5° | 120.0° |
| C2 | C3 | C4 | H3 | 116.8° | 119.9° |
| C2 | C3 | O3 | H3 | 121.3° | 120.0° |
| C3 | C2 | C1 | O1 | 50.2° | 177.3° |
| C3 | C2 | C1 | H1 | 167.4° | 56.7° |
| C2 | C3 | O3 | HO3 | 180.0° | 179.9° |
| C2 | C3 | C4 | H4 | 124.5° | 162.5° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | O3 | 180.0° | 102.4° |
| C4 | C5 | C6 | O6A | 137.9° | 0.0° |
| C4 | C5 | C6 | O6B | 39.9° | 180.0° |
| C5 | C4 | C3 | H3 | 61.3° | 137.5° |
| C6 | C5 | C4 | C3 | 130.2° | 179.6° |
| C5 | C6 | O6A | O6B | 177.7° | 180.0° |
| C6 | C5 | C4 | H4 | 49.8° | 0.4° |
| C5 | C6 | O6B | HO6B | 177.6° | 179.9° |
| C4 | C3 | O3 | H3 | 118.0° | 120.0° |
| C4 | C3 | C2 | H2 | 176.7° | 72.5° |
| C4 | C3 | O3 | HO3 | 59.3° | 60.0° |
| O3 | C3 | C2 | H2 | 62.4° | 167.5° |
| O3 | C3 | C4 | H4 | 0.0° | 77.5° |
| O6A | C6 | O6B | HO6B | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 67.6° | 63.0° |
| H1 | C1 | C2 | H2 | 49.6° | 176.4° |
| H1 | C1 | O1 | HO1 | 38.8° | 60.6° |
| H2 | C2 | C3 | H3 | 59.7° | 47.4° |
| H3 | C3 | O3 | HO3 | 58.7° | 60.0° |
| H3 | C3 | C4 | H4 | 118.7° | 42.5° |
