TWJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.42Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| O2 | C2 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| O5 | C5 | sing | 1.43Å | 1.43Å | |
| O5 | C1 | sing | 1.43Å | 1.44Å | |
| S1 | C1 | sing | 1.81Å | 1.78Å | |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| S1 | HS1 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C5 | 109.8° | 109.5° |
| O4 | C4 | C3 | 110.3° | 109.5° |
| O4 | C4 | H4 | 110.2° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O6 | C6 | C5 | 109.4° | 109.5° |
| O6 | C6 | H61 | 109.5° | 109.5° |
| O6 | C6 | H62 | 109.4° | 109.4° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C6 | C5 | C4 | 111.4° | 109.5° |
| C6 | C5 | O5 | 107.1° | 109.5° |
| C6 | C5 | H5 | 109.2° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| O2 | C2 | C1 | 109.8° | 109.5° |
| O2 | C2 | C3 | 111.3° | 109.5° |
| O2 | C2 | H2 | 109.5° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C5 | C4 | C3 | 108.9° | 109.1° |
| C4 | C5 | O5 | 109.6° | 109.5° |
| C4 | C5 | H5 | 109.1° | 109.5° |
| C5 | C4 | H4 | 108.8° | 109.5° |
| C4 | C3 | O3 | 110.1° | 109.6° |
| C4 | C3 | C2 | 110.6° | 109.1° |
| C3 | C4 | H4 | 108.7° | 109.5° |
| C4 | C3 | H3 | 108.1° | 109.6° |
| C5 | O5 | C1 | 110.8° | 114.1° |
| O5 | C5 | H5 | 110.4° | 109.5° |
| O5 | C1 | S1 | 109.7° | 109.5° |
| O5 | C1 | C2 | 112.4° | 109.4° |
| O5 | C1 | H1 | 110.0° | 109.4° |
| S1 | C1 | C2 | 109.6° | 109.5° |
| S1 | C1 | H1 | 106.1° | 109.5° |
| C1 | S1 | HS1 | 102.0° | 103.0° |
| O3 | C3 | C2 | 110.3° | 109.6° |
| O3 | C3 | H3 | 109.5° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C1 | C2 | C3 | 109.6° | 109.2° |
| C2 | C1 | H1 | 108.7° | 109.5° |
| C1 | C2 | H2 | 108.3° | 109.4° |
| C2 | C3 | H3 | 108.2° | 109.5° |
| C3 | C2 | H2 | 108.3° | 109.6° |
| H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C5 | C6 | 58.8° | 57.7° |
| O4 | C4 | C5 | C3 | 120.9° | 119.9° |
| O4 | C4 | C5 | H4 | 120.7° | 120.2° |
| O4 | C4 | C3 | H4 | 121.0° | 120.2° |
| O4 | C4 | C5 | O5 | 59.6° | 62.3° |
| O4 | C4 | C3 | O3 | 57.1° | 57.0° |
| O4 | C4 | C3 | C2 | 65.1° | 62.9° |
| O4 | C4 | C5 | H5 | 179.4° | 177.7° |
| O4 | C4 | C3 | H3 | 176.7° | 177.2° |
| O6 | C6 | C5 | H61 | 120.0° | 120.0° |
| O6 | C6 | C5 | H62 | 120.0° | 120.0° |
| O6 | C6 | C5 | C4 | 174.9° | 175.1° |
| O6 | C6 | C5 | O5 | 65.3° | 65.0° |
| O6 | C6 | C5 | H5 | 54.3° | 55.1° |
| O6 | C6 | H61 | H62 | 120.0° | 120.0° |
| C6 | C5 | C4 | O5 | 118.4° | 120.0° |
| C6 | C5 | C4 | H5 | 120.6° | 120.0° |
| C6 | C5 | C4 | C3 | 179.6° | 177.6° |
| C6 | C5 | O5 | H5 | 118.8° | 120.0° |
| C6 | C5 | O5 | C1 | 175.2° | 178.9° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 62.0° | 62.5° |
| O2 | C2 | C3 | C4 | 70.3° | 62.9° |
| O2 | C2 | C1 | O5 | 69.0° | 62.3° |
| O2 | C2 | C1 | S1 | 53.4° | 57.7° |
| O2 | C2 | C3 | O3 | 51.8° | 57.0° |
| O2 | C2 | C1 | C3 | 122.5° | 119.9° |
| O2 | C2 | C1 | H2 | 119.5° | 120.2° |
| O2 | C2 | C3 | H2 | 120.5° | 120.3° |
| O2 | C2 | C1 | H1 | 168.9° | 177.7° |
| O2 | C2 | C3 | H3 | 171.5° | 177.2° |
| C5 | C4 | C3 | H4 | 118.4° | 119.9° |
| C4 | C5 | O5 | H5 | 120.2° | 120.0° |
| C4 | C5 | O5 | C1 | 63.8° | 61.1° |
| C5 | C4 | C3 | O3 | 177.8° | 176.9° |
| C5 | C4 | C3 | C2 | 55.6° | 57.0° |
| C4 | C5 | C6 | H61 | 65.1° | 55.1° |
| C4 | C5 | C6 | H62 | 54.9° | 65.0° |
| C5 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 62.7° | 62.9° |
| C3 | C4 | C5 | O5 | 61.3° | 57.6° |
| C4 | C3 | O3 | C2 | 122.3° | 119.6° |
| C4 | C3 | O3 | H3 | 118.7° | 120.2° |
| C4 | C3 | C2 | C1 | 51.3° | 57.0° |
| C4 | C3 | C2 | H3 | 118.2° | 119.9° |
| C3 | C4 | C5 | H5 | 59.7° | 62.4° |
| C3 | C4 | O4 | HO4 | 59.9° | 60.3° |
| C4 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 169.3° | 176.8° |
| C5 | O5 | C1 | S1 | 177.3° | 178.9° |
| C5 | O5 | C1 | C2 | 60.4° | 61.1° |
| C5 | O5 | C1 | H1 | 60.9° | 58.9° |
| O5 | C5 | C6 | H61 | 54.7° | 175.0° |
| O5 | C5 | C6 | H62 | 174.8° | 55.0° |
| O5 | C5 | C4 | H4 | 179.7° | 177.5° |
| O5 | C1 | S1 | C2 | 124.0° | 120.0° |
| O5 | C1 | S1 | H1 | 118.8° | 120.0° |
| O5 | C1 | C2 | H1 | 122.1° | 119.9° |
| O5 | C1 | C2 | C3 | 53.5° | 57.6° |
| C1 | O5 | C5 | H5 | 56.5° | 58.9° |
| O5 | C1 | C2 | H2 | 171.5° | 177.5° |
| O5 | C1 | S1 | HS1 | 180.0° | 60.0° |
| S1 | C1 | C2 | H1 | 115.6° | 120.1° |
| S1 | C1 | C2 | C3 | 175.9° | 177.6° |
| S1 | C1 | C2 | H2 | 66.1° | 62.5° |
| O3 | C3 | C2 | C1 | 173.3° | 176.9° |
| O3 | C3 | C2 | H3 | 119.7° | 120.2° |
| O3 | C3 | C4 | H4 | 63.8° | 63.2° |
| O3 | C3 | C2 | H2 | 68.7° | 63.3° |
| C1 | C2 | C3 | H2 | 118.0° | 119.8° |
| C1 | C2 | C3 | H3 | 66.9° | 62.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C2 | C1 | S1 | HS1 | 56.0° | 179.9° |
| C3 | C2 | C1 | H1 | 68.6° | 62.3° |
| C2 | C3 | C4 | H4 | 174.0° | 176.9° |
| C2 | C3 | O3 | HO3 | 57.7° | 60.4° |
| C3 | C2 | O2 | HO2 | 58.5° | 179.7° |
| H1 | C1 | C2 | H2 | 49.4° | 57.6° |
| H1 | C1 | S1 | HS1 | 61.2° | 60.0° |
| H5 | C5 | C6 | H61 | 174.3° | 64.9° |
| H5 | C5 | C6 | H62 | 65.6° | 175.0° |
| H5 | C5 | C4 | H4 | 58.7° | 57.5° |
| H61 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.1° | 60.0° |
| H4 | C4 | O4 | HO4 | 60.1° | 59.8° |
| H4 | C4 | C3 | H3 | 55.7° | 57.0° |
| H3 | C3 | O3 | HO3 | 61.2° | 59.7° |
| H3 | C3 | C2 | H2 | 51.0° | 56.9° |
| H2 | C2 | O2 | HO2 | 61.2° | 60.1° |
