SGD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| O5 | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| S1 | C6 | sing | 1.81Å | 1.77Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| S1 | H11 | sing | 1.34Å | 1.30Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 108.6° | 109.4° |
| O1 | C1 | O5 | 109.7° | 109.5° |
| O1 | C1 | H1 | 110.2° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| O2 | C2 | C1 | 109.3° | 109.6° |
| O2 | C2 | C3 | 110.1° | 109.5° |
| O2 | C2 | H2 | 109.8° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C1 | O5 | 109.5° | 109.4° |
| C1 | C2 | C3 | 110.6° | 109.2° |
| C2 | C1 | H1 | 108.8° | 109.5° |
| C1 | C2 | H2 | 108.5° | 109.5° |
| C1 | O5 | C5 | 113.7° | 114.1° |
| O5 | C1 | H1 | 110.1° | 109.5° |
| C2 | C3 | O3 | 110.4° | 109.5° |
| C2 | C3 | C4 | 110.6° | 109.1° |
| C3 | C2 | H2 | 108.5° | 109.5° |
| C2 | C3 | H3 | 108.2° | 109.5° |
| O3 | C3 | C4 | 109.9° | 109.6° |
| O3 | C3 | H3 | 109.4° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.1° |
| C3 | C4 | C5 | 110.4° | 109.1° |
| C3 | C4 | O4 | 108.1° | 109.5° |
| C4 | C3 | H3 | 108.2° | 109.7° |
| C3 | C4 | H4 | 108.5° | 109.5° |
| O5 | C5 | C4 | 107.9° | 109.4° |
| O5 | C5 | C6 | 108.8° | 109.5° |
| O5 | C5 | H5 | 109.4° | 109.5° |
| C4 | C5 | C6 | 114.5° | 109.5° |
| C5 | C4 | O4 | 111.5° | 109.5° |
| C5 | C4 | H4 | 108.4° | 109.6° |
| C4 | C5 | H5 | 108.1° | 109.5° |
| C5 | C6 | S1 | 109.3° | 109.4° |
| C6 | C5 | H5 | 108.1° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.4° |
| C5 | C6 | H62 | 109.5° | 109.4° |
| O4 | C4 | H4 | 109.9° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| S1 | C6 | H61 | 109.5° | 109.5° |
| S1 | C6 | H62 | 109.5° | 109.5° |
| C6 | S1 | H11 | 102.0° | 102.9° |
| H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O2 | 55.8° | 57.5° |
| O1 | C1 | C2 | O5 | 119.8° | 120.0° |
| O1 | C1 | C2 | H1 | 119.9° | 120.0° |
| O1 | C1 | O5 | H1 | 121.4° | 120.1° |
| O1 | C1 | C2 | C3 | 65.5° | 62.4° |
| O1 | C1 | O5 | C5 | 56.2° | 58.8° |
| O1 | C1 | C2 | H2 | 175.5° | 177.7° |
| O2 | C2 | C1 | C3 | 121.4° | 119.9° |
| O2 | C2 | C1 | H2 | 119.7° | 120.2° |
| O2 | C2 | C1 | O5 | 175.6° | 177.5° |
| O2 | C2 | C3 | H2 | 120.2° | 120.1° |
| O2 | C2 | C3 | O3 | 65.9° | 63.2° |
| O2 | C2 | C3 | C4 | 172.2° | 176.9° |
| O2 | C2 | C1 | H1 | 64.0° | 62.5° |
| O2 | C2 | C3 | H3 | 53.8° | 56.9° |
| C2 | C1 | O5 | H1 | 119.6° | 120.0° |
| C1 | C2 | C3 | H2 | 118.9° | 119.9° |
| C1 | C2 | C3 | O3 | 173.2° | 176.9° |
| C1 | C2 | C3 | C4 | 51.3° | 57.0° |
| C2 | C1 | O5 | C5 | 62.8° | 61.1° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C1 | C2 | C3 | H3 | 67.1° | 63.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| O5 | C1 | C2 | C3 | 54.3° | 57.6° |
| C1 | O5 | C5 | C4 | 64.3° | 61.2° |
| C1 | O5 | C5 | C6 | 171.0° | 178.9° |
| O5 | C1 | C2 | H2 | 64.7° | 62.3° |
| C1 | O5 | C5 | H5 | 53.1° | 58.8° |
| O5 | C1 | O1 | HO1 | 60.4° | 60.0° |
| C2 | C3 | O3 | C4 | 122.3° | 119.6° |
| C2 | C3 | O3 | H3 | 119.0° | 120.1° |
| C2 | C3 | C4 | H3 | 118.4° | 119.9° |
| C2 | C3 | C4 | C5 | 53.4° | 57.0° |
| C2 | C3 | C4 | O4 | 175.6° | 176.9° |
| C3 | C2 | C1 | H1 | 174.6° | 177.6° |
| C3 | C2 | O2 | HO2 | 58.3° | 179.7° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C2 | C3 | C4 | H4 | 65.3° | 63.0° |
| O3 | C3 | C4 | H3 | 119.4° | 120.2° |
| O3 | C3 | C4 | C5 | 175.6° | 176.8° |
| O3 | C3 | C4 | O4 | 62.2° | 63.3° |
| O3 | C3 | C2 | H2 | 54.3° | 57.0° |
| O3 | C3 | C4 | H4 | 56.9° | 56.9° |
| C3 | C4 | C5 | O5 | 58.0° | 57.6° |
| C3 | C4 | C5 | O4 | 120.2° | 119.9° |
| C3 | C4 | C5 | H4 | 118.7° | 119.9° |
| C3 | C4 | C5 | C6 | 179.2° | 177.6° |
| C3 | C4 | O4 | H4 | 118.2° | 120.1° |
| C4 | C3 | C2 | H2 | 67.7° | 62.9° |
| C4 | C3 | O3 | HO3 | 57.6° | 179.6° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | C5 | H5 | 60.3° | 62.4° |
| O5 | C5 | C4 | C6 | 121.2° | 120.0° |
| O5 | C5 | C4 | H5 | 118.2° | 120.0° |
| O5 | C5 | C6 | H5 | 118.7° | 120.0° |
| O5 | C5 | C4 | O4 | 178.1° | 177.5° |
| O5 | C5 | C6 | S1 | 68.2° | 65.0° |
| C5 | O5 | C1 | H1 | 177.6° | 178.9° |
| O5 | C5 | C4 | H4 | 60.7° | 62.3° |
| O5 | C5 | C6 | H61 | 171.8° | 175.0° |
| O5 | C5 | C6 | H62 | 51.8° | 55.0° |
| C4 | C5 | C6 | H5 | 120.5° | 120.0° |
| C5 | C4 | O4 | H4 | 120.3° | 120.2° |
| C4 | C5 | C6 | S1 | 171.1° | 175.1° |
| C5 | C4 | C3 | H3 | 65.0° | 63.0° |
| C5 | C4 | O4 | HO4 | 58.5° | 179.6° |
| C4 | C5 | C6 | H61 | 51.1° | 55.1° |
| C4 | C5 | C6 | H62 | 68.9° | 65.0° |
| C6 | C5 | C4 | O4 | 60.7° | 62.5° |
| C5 | C6 | S1 | H61 | 120.0° | 120.0° |
| C5 | C6 | S1 | H62 | 120.0° | 119.9° |
| C6 | C5 | C4 | H4 | 60.5° | 57.7° |
| C5 | C6 | H61 | H62 | 120.1° | 120.0° |
| C5 | C6 | S1 | H11 | 180.0° | 180.0° |
| O4 | C4 | C3 | H3 | 57.2° | 56.9° |
| O4 | C4 | C5 | H5 | 59.9° | 57.5° |
| S1 | C6 | C5 | H5 | 50.6° | 55.0° |
| S1 | C6 | H61 | H62 | 120.1° | 120.1° |
| H1 | C1 | C2 | H2 | 55.7° | 57.7° |
| H1 | C1 | O1 | HO1 | 61.0° | 60.0° |
| H2 | C2 | O2 | HO2 | 61.1° | 60.2° |
| H2 | C2 | C3 | H3 | 174.0° | 177.1° |
| H3 | C3 | O3 | HO3 | 61.0° | 60.1° |
| H3 | C3 | C4 | H4 | 176.3° | 177.1° |
| H4 | C4 | O4 | HO4 | 61.8° | 60.2° |
| H4 | C4 | C5 | H5 | 179.0° | 177.7° |
| H5 | C5 | C6 | H61 | 69.4° | 65.0° |
| H5 | C5 | C6 | H62 | 170.5° | 175.0° |
| H61 | C6 | S1 | H11 | 60.0° | 60.0° |
| H62 | C6 | S1 | H11 | 60.1° | 60.1° |
