TWY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.44Å | |
| O5 | C1 | sing | 1.43Å | 1.47Å | |
| O5 | C5 | sing | 1.43Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.56Å | |
| C4 | S4 | sing | 1.81Å | 1.83Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| 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 | |
| S4 | HS4 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O5 | 112.8° | 109.5° |
| O1 | C1 | C2 | 113.4° | 109.5° |
| O1 | C1 | H1 | 108.9° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C1 | O5 | C5 | 113.0° | 114.1° |
| O5 | C1 | C2 | 105.3° | 109.4° |
| O5 | C1 | H1 | 108.5° | 109.5° |
| O5 | C5 | C4 | 116.8° | 109.4° |
| O5 | C5 | H51 | 107.6° | 109.4° |
| O5 | C5 | H52 | 107.6° | 109.5° |
| C1 | C2 | O2 | 111.8° | 109.5° |
| C1 | C2 | C3 | 106.9° | 109.2° |
| C2 | C1 | H1 | 107.7° | 109.5° |
| C1 | C2 | H2 | 108.6° | 109.5° |
| C5 | C4 | C3 | 113.1° | 109.2° |
| C5 | C4 | S4 | 108.1° | 109.5° |
| C5 | C4 | H4 | 108.7° | 109.6° |
| C4 | C5 | H51 | 107.6° | 109.5° |
| C4 | C5 | H52 | 107.6° | 109.5° |
| O2 | C2 | C3 | 110.7° | 109.5° |
| O2 | C2 | H2 | 110.0° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C3 | C4 | 110.1° | 109.0° |
| C2 | C3 | O3 | 109.6° | 109.5° |
| C3 | C2 | H2 | 108.7° | 109.6° |
| C2 | C3 | H3 | 107.7° | 109.6° |
| C3 | C4 | S4 | 112.4° | 109.5° |
| C4 | C3 | O3 | 113.2° | 109.5° |
| C3 | C4 | H4 | 108.5° | 109.5° |
| C4 | C3 | H3 | 107.3° | 109.5° |
| S4 | C4 | H4 | 105.7° | 109.5° |
| C4 | S4 | HS4 | 102.0° | 103.0° |
| O3 | C3 | H3 | 108.8° | 109.7° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| H51 | C5 | H52 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O5 | C2 | 124.2° | 120.0° |
| O1 | C1 | O5 | H1 | 120.7° | 120.1° |
| O1 | C1 | O5 | C5 | 171.3° | 178.9° |
| O1 | C1 | C2 | H1 | 120.5° | 120.1° |
| O1 | C1 | C2 | O2 | 42.2° | 62.5° |
| O1 | C1 | C2 | C3 | 163.5° | 177.6° |
| O1 | C1 | C2 | H2 | 79.3° | 57.5° |
| O5 | C1 | C2 | H1 | 115.6° | 120.0° |
| C1 | O5 | C5 | C4 | 45.8° | 61.2° |
| O5 | C1 | C2 | O2 | 166.1° | 177.5° |
| O5 | C1 | C2 | C3 | 72.7° | 57.6° |
| C1 | O5 | C5 | H51 | 166.9° | 58.8° |
| C1 | O5 | C5 | H52 | 75.2° | 178.8° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.0° |
| O5 | C1 | C2 | H2 | 44.5° | 62.4° |
| C5 | O5 | C1 | C2 | 64.5° | 61.1° |
| O5 | C5 | C4 | H51 | 121.1° | 119.9° |
| O5 | C5 | C4 | H52 | 121.0° | 120.0° |
| O5 | C5 | C4 | C3 | 32.9° | 57.6° |
| O5 | C5 | C4 | S4 | 158.1° | 177.5° |
| O5 | C5 | C4 | H4 | 87.7° | 62.3° |
| O5 | C5 | H51 | H52 | 116.7° | 120.0° |
| C5 | O5 | C1 | H1 | 50.6° | 58.8° |
| C1 | C2 | O2 | C3 | 119.0° | 119.7° |
| C1 | C2 | O2 | H2 | 120.8° | 120.1° |
| C1 | C2 | C3 | H2 | 117.1° | 120.0° |
| C1 | C2 | C3 | C4 | 61.3° | 57.0° |
| C1 | C2 | C3 | O3 | 173.6° | 176.8° |
| C2 | C1 | O1 | HO1 | 60.4° | 179.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 59.9° |
| C1 | C2 | C3 | H3 | 55.4° | 62.8° |
| C5 | C4 | C3 | C2 | 41.0° | 57.0° |
| C5 | C4 | C3 | S4 | 122.8° | 119.9° |
| C5 | C4 | C3 | H4 | 120.7° | 120.0° |
| C5 | C4 | S4 | H4 | 116.2° | 120.2° |
| C5 | C4 | C3 | O3 | 164.0° | 176.8° |
| C4 | C5 | H51 | H52 | 116.7° | 120.1° |
| C5 | C4 | C3 | H3 | 75.9° | 62.9° |
| C5 | C4 | S4 | HS4 | 180.0° | 60.3° |
| O2 | C2 | C3 | H2 | 121.0° | 120.1° |
| O2 | C2 | C3 | C4 | 176.7° | 176.9° |
| O2 | C2 | C3 | O3 | 51.6° | 63.3° |
| O2 | C2 | C1 | H1 | 78.3° | 57.6° |
| O2 | C2 | C3 | H3 | 66.6° | 57.1° |
| C2 | C3 | C4 | O3 | 123.1° | 119.8° |
| C2 | C3 | C4 | H3 | 116.9° | 119.9° |
| C2 | C3 | C4 | S4 | 163.7° | 176.9° |
| C2 | C3 | O3 | H3 | 117.5° | 120.3° |
| C2 | C3 | C4 | H4 | 79.7° | 63.0° |
| C3 | C2 | C1 | H1 | 43.0° | 62.3° |
| C3 | C2 | O2 | HO2 | 61.0° | 179.6° |
| C2 | C3 | O3 | HO3 | 180.0° | 179.6° |
| C3 | C4 | S4 | H4 | 118.2° | 120.1° |
| C4 | C3 | O3 | H3 | 119.2° | 120.2° |
| C3 | C4 | C5 | H51 | 154.0° | 62.4° |
| C3 | C4 | C5 | H52 | 88.1° | 177.6° |
| C4 | C3 | C2 | H2 | 55.7° | 63.0° |
| C4 | C3 | O3 | HO3 | 56.6° | 60.1° |
| C3 | C4 | S4 | HS4 | 54.4° | 180.0° |
| S4 | C4 | C3 | O3 | 73.2° | 63.3° |
| S4 | C4 | C5 | H51 | 80.9° | 57.6° |
| S4 | C4 | C5 | H52 | 37.0° | 62.5° |
| S4 | C4 | C3 | H3 | 46.8° | 57.1° |
| O3 | C3 | C4 | H4 | 43.3° | 56.8° |
| O3 | C3 | C2 | H2 | 69.4° | 56.8° |
| H4 | C4 | C5 | H51 | 33.4° | 177.7° |
| H4 | C4 | C5 | H52 | 151.2° | 57.7° |
| H4 | C4 | C3 | H3 | 163.3° | 177.2° |
| H4 | C4 | S4 | HS4 | 63.8° | 59.9° |
| H1 | C1 | O1 | HO1 | 59.5° | 60.1° |
| H1 | C1 | C2 | H2 | 160.1° | 177.6° |
| H2 | C2 | O2 | HO2 | 59.2° | 60.1° |
| H2 | C2 | C3 | H3 | 172.4° | 177.2° |
| H3 | C3 | O3 | HO3 | 62.6° | 60.1° |
