X6Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | S1 | doub | 1.42Å | 1.46Å | |
| O2 | S1 | sing | 1.52Å | 1.66Å | |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| S1 | O6 | doub | 1.42Å | 1.46Å | |
| S1 | O7 | sing | 1.52Å | 1.47Å | |
| O1 | C1 | sing | 1.43Å | 1.37Å | |
| O3 | C3 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C1 | O5 | sing | 1.43Å | 1.40Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O7 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | S1 | O2 | 103.7° | 106.4° |
| O8 | S1 | O6 | 114.3° | 123.2° |
| O8 | S1 | O7 | 114.2° | 106.4° |
| S1 | O2 | C2 | 118.1° | 114.0° |
| O2 | S1 | O6 | 104.2° | 106.4° |
| O2 | S1 | O7 | 104.2° | 107.2° |
| O2 | C2 | C3 | 114.2° | 109.5° |
| O2 | C2 | C1 | 112.4° | 109.5° |
| O2 | C2 | H2 | 105.5° | 109.6° |
| O6 | S1 | O7 | 114.4° | 106.4° |
| S1 | O7 | H10 | 109.5° | 114.0° |
| O1 | C1 | C2 | 109.7° | 109.5° |
| O1 | C1 | O5 | 111.1° | 109.5° |
| O1 | C1 | H1 | 109.2° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| O3 | C3 | C2 | 110.1° | 109.5° |
| O3 | C3 | C4 | 114.6° | 109.5° |
| O3 | C3 | H3 | 106.7° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.1° |
| C3 | C2 | C1 | 114.4° | 109.1° |
| C2 | C3 | C4 | 113.2° | 109.1° |
| C3 | C2 | H2 | 104.7° | 109.5° |
| C2 | C3 | H3 | 105.9° | 109.6° |
| C2 | C1 | O5 | 111.2° | 109.4° |
| C1 | C2 | H2 | 104.4° | 109.5° |
| C2 | C1 | H1 | 106.9° | 109.5° |
| C3 | C4 | C5 | 110.5° | 109.1° |
| C3 | C4 | O4 | 111.6° | 109.5° |
| C3 | C4 | H4 | 106.4° | 109.6° |
| C4 | C3 | H3 | 105.6° | 109.5° |
| C1 | O5 | C5 | 115.0° | 114.1° |
| O5 | C1 | H1 | 108.6° | 109.5° |
| C5 | C4 | O4 | 113.6° | 109.5° |
| C4 | C5 | O5 | 111.2° | 109.4° |
| C4 | C5 | C6 | 114.3° | 109.4° |
| C4 | C5 | H5 | 107.2° | 109.5° |
| C5 | C4 | H4 | 106.4° | 109.5° |
| O4 | C4 | H4 | 107.9° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O5 | C5 | C6 | 108.0° | 109.5° |
| O5 | C5 | H5 | 108.6° | 109.5° |
| C6 | C5 | H5 | 107.4° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H63 | 109.5° | 109.4° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| H61 | C6 | H63 | 109.5° | 109.5° |
| H61 | C6 | H62 | 109.4° | 109.5° |
| H63 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | S1 | O2 | O6 | 119.9° | 132.9° |
| O8 | S1 | O2 | O7 | 119.8° | 113.5° |
| O8 | S1 | O2 | C2 | 175.4° | 38.5° |
| O8 | S1 | O6 | O7 | 134.3° | 122.9° |
| O8 | S1 | O7 | H10 | 0.0° | 66.5° |
| O2 | S1 | O6 | O7 | 113.2° | 114.1° |
| S1 | O2 | C2 | C3 | 124.2° | 145.0° |
| S1 | O2 | C2 | C1 | 103.3° | 95.4° |
| S1 | O2 | C2 | H2 | 9.8° | 24.8° |
| O2 | S1 | O7 | H10 | 112.4° | 180.0° |
| C2 | O2 | S1 | O6 | 64.7° | 171.4° |
| C2 | O2 | S1 | O7 | 55.5° | 75.0° |
| O2 | C2 | C1 | O1 | 56.8° | 57.5° |
| O2 | C2 | C3 | O3 | 56.2° | 63.3° |
| O2 | C2 | C3 | C1 | 131.5° | 119.9° |
| O2 | C2 | C3 | H2 | 114.9° | 120.2° |
| O2 | C2 | C1 | H2 | 113.9° | 120.2° |
| O2 | C2 | C3 | C4 | 174.0° | 176.9° |
| O2 | C2 | C1 | O5 | 179.9° | 177.5° |
| O2 | C2 | C3 | H3 | 58.8° | 57.0° |
| O2 | C2 | C1 | H1 | 61.4° | 62.5° |
| O6 | S1 | O7 | H10 | 134.4° | 66.4° |
| O1 | C1 | C2 | C3 | 75.5° | 62.4° |
| O1 | C1 | C2 | O5 | 123.3° | 120.0° |
| O1 | C1 | C2 | H1 | 118.3° | 120.0° |
| O1 | C1 | O5 | H1 | 120.1° | 120.0° |
| O1 | C1 | O5 | C5 | 64.6° | 58.9° |
| O1 | C1 | C2 | H2 | 170.7° | 177.7° |
| O3 | C3 | C2 | C4 | 129.8° | 119.9° |
| O3 | C3 | C2 | H3 | 115.0° | 120.2° |
| O3 | C3 | C2 | C1 | 172.3° | 176.9° |
| O3 | C3 | C4 | H3 | 117.2° | 120.2° |
| O3 | C3 | C4 | C5 | 171.5° | 176.9° |
| O3 | C3 | C4 | O4 | 44.0° | 57.0° |
| O3 | C3 | C2 | H2 | 58.7° | 57.0° |
| O3 | C3 | C4 | H4 | 73.4° | 63.2° |
| C3 | C2 | C1 | H2 | 113.8° | 119.9° |
| C2 | C3 | C4 | H3 | 115.4° | 119.9° |
| C3 | C2 | C1 | O5 | 47.8° | 57.6° |
| C2 | C3 | C4 | C5 | 44.0° | 57.0° |
| C2 | C3 | C4 | O4 | 83.5° | 62.9° |
| C2 | C3 | C4 | H4 | 159.1° | 177.0° |
| C3 | C2 | C1 | H1 | 166.2° | 177.6° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 42.5° | 57.0° |
| C2 | C1 | O5 | H1 | 117.4° | 120.0° |
| C2 | C1 | O5 | C5 | 57.9° | 61.2° |
| C1 | C2 | C3 | H3 | 72.7° | 62.9° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| C3 | C4 | C5 | O4 | 126.4° | 119.9° |
| C3 | C4 | C5 | H4 | 115.1° | 120.0° |
| C3 | C4 | O4 | H4 | 116.6° | 120.2° |
| C3 | C4 | C5 | O5 | 51.9° | 57.6° |
| C3 | C4 | C5 | C6 | 174.4° | 177.6° |
| C3 | C4 | C5 | H5 | 66.7° | 62.4° |
| C4 | C3 | C2 | H2 | 71.1° | 62.9° |
| C3 | C4 | O4 | HO4 | 180.0° | 179.7° |
| C4 | C3 | O3 | HO3 | 51.0° | 60.4° |
| C1 | O5 | C5 | C4 | 61.3° | 61.2° |
| C1 | O5 | C5 | C6 | 172.5° | 178.9° |
| C1 | O5 | C5 | H5 | 56.3° | 58.9° |
| O5 | C1 | C2 | H2 | 66.0° | 62.3° |
| O5 | C1 | O1 | HO1 | 56.6° | 60.0° |
| C5 | C4 | O4 | H4 | 117.7° | 120.2° |
| C4 | C5 | O5 | C6 | 126.2° | 119.9° |
| C4 | C5 | O5 | H5 | 117.7° | 120.0° |
| C4 | C5 | C6 | H5 | 118.8° | 120.0° |
| C4 | C5 | C6 | H61 | 180.0° | 60.0° |
| C4 | C5 | C6 | H63 | 60.0° | 180.0° |
| C4 | C5 | C6 | H62 | 60.0° | 60.0° |
| C5 | C4 | C3 | H3 | 71.4° | 62.9° |
| C5 | C4 | O4 | HO4 | 54.2° | 60.0° |
| O4 | C4 | C5 | O5 | 74.5° | 62.2° |
| O4 | C4 | C5 | C6 | 48.1° | 57.7° |
| O4 | C4 | C5 | H5 | 167.0° | 177.7° |
| O4 | C4 | C3 | H3 | 161.2° | 177.2° |
| O5 | C5 | C6 | H5 | 116.9° | 120.1° |
| O5 | C5 | C6 | H61 | 55.7° | 180.0° |
| O5 | C5 | C6 | H63 | 64.3° | 60.1° |
| O5 | C5 | C6 | H62 | 175.7° | 60.0° |
| O5 | C5 | C4 | H4 | 167.0° | 177.6° |
| C5 | O5 | C1 | H1 | 175.3° | 178.9° |
| C5 | C6 | H61 | H63 | 120.0° | 119.9° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | H63 | H62 | 120.0° | 120.0° |
| C6 | C5 | C4 | H4 | 70.4° | 62.4° |
| H5 | C5 | C6 | H61 | 61.2° | 59.9° |
| H5 | C5 | C6 | H63 | 178.8° | 60.0° |
| H5 | C5 | C6 | H62 | 58.8° | 180.0° |
| H5 | C5 | C4 | H4 | 48.5° | 57.6° |
| H61 | C6 | H63 | H62 | 120.0° | 120.0° |
| H2 | C2 | C3 | H3 | 173.7° | 177.2° |
| H2 | C2 | C1 | H1 | 52.4° | 57.7° |
| H4 | C4 | C3 | H3 | 43.7° | 57.0° |
| H4 | C4 | O4 | HO4 | 63.4° | 60.1° |
| H3 | C3 | O3 | HO3 | 65.5° | 59.8° |
| H1 | C1 | O1 | HO1 | 63.1° | 60.0° |
