TWD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | sing | 1.43Å | 1.48Å | |
| O5 | C5 | sing | 1.43Å | 1.48Å | |
| O5 | C1 | sing | 1.43Å | 1.52Å | |
| O1 | C1 | sing | 1.43Å | 1.37Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| O4 | C4 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.49Å | |
| C3 | O3 | sing | 1.43Å | 1.45Å | |
| C2 | O2 | sing | 1.43Å | 1.47Å | |
| O18 | S15 | doub | 1.42Å | 1.67Å | |
| O2 | S15 | sing | 1.52Å | 1.68Å | |
| O24 | S21 | doub | 1.42Å | 1.66Å | |
| O3 | S21 | sing | 1.52Å | 1.67Å | |
| S15 | O17 | doub | 1.42Å | 1.66Å | |
| S15 | O16 | sing | 1.52Å | 1.69Å | |
| S21 | O22 | doub | 1.42Å | 1.66Å | |
| S21 | O23 | sing | 1.52Å | 1.66Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | HO6 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O16 | H18 | sing | 0.97Å | 0.95Å | |
| O23 | H19 | sing | 0.97Å | 0.95Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | C5 | 112.1° | 109.5° |
| O6 | C6 | H61 | 108.8° | 109.5° |
| O6 | C6 | H62 | 108.8° | 109.5° |
| C6 | O6 | H6 | 109.5° | 114.0° |
| C5 | O5 | C1 | 117.4° | 114.1° |
| O5 | C5 | C6 | 108.3° | 109.5° |
| O5 | C5 | C4 | 117.5° | 109.5° |
| O5 | C5 | H5 | 107.3° | 109.5° |
| O5 | C1 | O1 | 113.3° | 109.5° |
| O5 | C1 | C2 | 116.4° | 109.4° |
| O5 | C1 | H1 | 104.5° | 109.5° |
| O1 | C1 | C2 | 110.8° | 109.5° |
| O1 | C1 | H1 | 106.2° | 109.4° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C6 | C5 | C4 | 110.0° | 109.5° |
| C5 | C6 | H61 | 108.8° | 109.4° |
| C5 | C6 | H62 | 108.8° | 109.4° |
| C6 | C5 | H5 | 106.5° | 109.4° |
| C5 | C4 | O4 | 111.1° | 109.5° |
| C5 | C4 | C3 | 119.8° | 109.1° |
| C4 | C5 | H5 | 106.6° | 109.4° |
| C5 | C4 | H4 | 104.5° | 109.5° |
| O4 | C4 | C3 | 110.0° | 109.5° |
| O4 | C4 | H4 | 105.5° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C1 | C2 | C3 | 110.0° | 109.2° |
| C1 | C2 | O2 | 108.1° | 109.5° |
| C2 | C1 | H1 | 104.6° | 109.5° |
| C1 | C2 | HO6 | 108.3° | 109.5° |
| C4 | C3 | C2 | 111.5° | 109.1° |
| C4 | C3 | O3 | 104.2° | 109.6° |
| C4 | C3 | H3 | 109.7° | 109.6° |
| C3 | C4 | H4 | 104.6° | 109.5° |
| C2 | C3 | O3 | 110.4° | 109.5° |
| C3 | C2 | O2 | 113.0° | 109.5° |
| C3 | C2 | HO6 | 108.6° | 109.6° |
| C2 | C3 | H3 | 110.2° | 109.5° |
| C3 | O3 | S21 | 120.9° | 114.0° |
| O3 | C3 | H3 | 110.7° | 109.5° |
| C2 | O2 | S15 | 118.0° | 114.0° |
| O2 | C2 | HO6 | 108.8° | 109.5° |
| O18 | S15 | O2 | 110.6° | 106.4° |
| O18 | S15 | O17 | 107.9° | 123.2° |
| O18 | S15 | O16 | 109.6° | 106.4° |
| O2 | S15 | O17 | 111.3° | 106.4° |
| O2 | S15 | O16 | 108.8° | 107.2° |
| O24 | S21 | O3 | 110.4° | 106.4° |
| O24 | S21 | O22 | 111.0° | 123.1° |
| O24 | S21 | O23 | 109.5° | 106.4° |
| O3 | S21 | O22 | 107.7° | 106.4° |
| O3 | S21 | O23 | 110.1° | 107.2° |
| O17 | S15 | O16 | 108.6° | 106.4° |
| S15 | O16 | H18 | 109.5° | 114.0° |
| O22 | S21 | O23 | 108.1° | 106.4° |
| S21 | O23 | H19 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | O5 | 95.9° | 65.0° |
| O6 | C6 | C5 | H61 | 120.4° | 120.0° |
| O6 | C6 | C5 | H62 | 120.4° | 120.1° |
| O6 | C6 | C5 | C4 | 134.4° | 175.0° |
| O6 | C6 | H61 | H62 | 118.8° | 120.1° |
| O6 | C6 | C5 | H5 | 19.2° | 55.0° |
| C5 | O5 | C1 | O1 | 110.7° | 58.9° |
| O5 | C5 | C6 | C4 | 129.7° | 120.0° |
| O5 | C5 | C6 | H5 | 115.1° | 120.0° |
| O5 | C5 | C4 | H5 | 120.4° | 120.0° |
| O5 | C5 | C4 | O4 | 123.2° | 177.5° |
| C5 | O5 | C1 | C2 | 19.4° | 61.1° |
| O5 | C5 | C4 | C3 | 6.9° | 57.6° |
| O5 | C5 | C6 | H61 | 143.7° | 55.0° |
| O5 | C5 | C6 | H62 | 24.5° | 174.9° |
| C5 | O5 | C1 | H1 | 134.1° | 178.9° |
| O5 | C5 | C4 | H4 | 123.6° | 62.3° |
| O5 | C1 | O1 | C2 | 132.9° | 120.0° |
| O5 | C1 | O1 | H1 | 114.1° | 120.0° |
| C1 | O5 | C5 | C6 | 114.1° | 178.9° |
| C1 | O5 | C5 | C4 | 11.2° | 61.1° |
| O5 | C1 | C2 | H1 | 114.7° | 120.0° |
| O5 | C1 | C2 | C3 | 54.8° | 57.6° |
| O5 | C1 | C2 | O2 | 178.5° | 177.5° |
| C1 | O5 | C5 | H5 | 131.3° | 58.9° |
| O5 | C1 | C2 | HO6 | 63.8° | 62.4° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.0° |
| O1 | C1 | C2 | H1 | 114.0° | 120.0° |
| O1 | C1 | C2 | C3 | 76.5° | 62.4° |
| O1 | C1 | C2 | O2 | 47.2° | 57.5° |
| O1 | C1 | C2 | HO6 | 165.0° | 177.6° |
| C6 | C5 | C4 | H5 | 115.1° | 120.0° |
| C6 | C5 | C4 | O4 | 112.3° | 62.5° |
| C6 | C5 | C4 | C3 | 117.6° | 177.6° |
| C5 | C6 | H61 | H62 | 118.8° | 119.9° |
| C6 | C5 | C4 | H4 | 0.9° | 57.8° |
| C5 | C6 | O6 | H6 | 180.0° | 180.0° |
| C5 | C4 | O4 | C3 | 135.0° | 119.7° |
| C5 | C4 | O4 | H4 | 112.6° | 120.2° |
| C5 | C4 | C3 | H4 | 116.6° | 119.8° |
| C5 | C4 | C3 | C2 | 27.9° | 56.9° |
| C5 | C4 | C3 | O3 | 147.0° | 176.8° |
| C4 | C5 | C6 | H61 | 14.0° | 65.0° |
| C4 | C5 | C6 | H62 | 105.2° | 54.9° |
| C5 | C4 | C3 | H3 | 94.4° | 63.0° |
| C5 | C4 | O4 | HO4 | 180.0° | 60.0° |
| O4 | C4 | C3 | H4 | 112.9° | 120.2° |
| O4 | C4 | C3 | C2 | 158.5° | 176.9° |
| O4 | C4 | C3 | O3 | 82.4° | 63.2° |
| O4 | C4 | C5 | H5 | 2.8° | 57.5° |
| O4 | C4 | C3 | H3 | 36.2° | 56.9° |
| C1 | C2 | C3 | C4 | 57.1° | 57.0° |
| C1 | C2 | C3 | O2 | 120.8° | 120.0° |
| C1 | C2 | C3 | HO6 | 118.3° | 119.9° |
| C1 | C2 | C3 | O3 | 172.4° | 176.9° |
| C1 | C2 | O2 | HO6 | 117.4° | 120.1° |
| C1 | C2 | O2 | S15 | 77.3° | 95.0° |
| C1 | C2 | C3 | H3 | 65.0° | 63.0° |
| C2 | C1 | O1 | HO1 | 47.1° | 180.0° |
| C4 | C3 | C2 | O3 | 115.4° | 119.9° |
| C4 | C3 | C2 | H3 | 122.1° | 120.0° |
| C4 | C3 | O3 | H3 | 117.9° | 120.2° |
| C4 | C3 | C2 | O2 | 177.9° | 176.9° |
| C4 | C3 | O3 | S21 | 149.4° | 95.4° |
| C3 | C4 | C5 | H5 | 127.3° | 62.4° |
| C4 | C3 | C2 | HO6 | 61.2° | 63.0° |
| C3 | C4 | O4 | HO4 | 45.0° | 179.7° |
| C2 | C3 | O3 | H3 | 122.3° | 120.1° |
| C3 | C2 | O2 | HO6 | 120.7° | 120.2° |
| C3 | C2 | O2 | S15 | 160.7° | 145.3° |
| C2 | C3 | O3 | S21 | 90.8° | 145.0° |
| C3 | C2 | C1 | H1 | 169.5° | 177.6° |
| C2 | C3 | C4 | H4 | 88.6° | 62.9° |
| O3 | C3 | C2 | O2 | 66.8° | 63.2° |
| C3 | O3 | S21 | O24 | 33.4° | 171.5° |
| C3 | O3 | S21 | O22 | 88.0° | 38.6° |
| C3 | O3 | S21 | O23 | 154.4° | 75.0° |
| O3 | C3 | C2 | HO6 | 54.1° | 57.0° |
| O3 | C3 | C4 | H4 | 30.5° | 57.0° |
| C2 | O2 | S15 | O18 | 30.1° | 38.5° |
| C2 | O2 | S15 | O17 | 150.0° | 171.5° |
| C2 | O2 | S15 | O16 | 90.3° | 75.0° |
| O2 | C2 | C1 | H1 | 66.8° | 62.5° |
| O2 | C2 | C3 | H3 | 55.8° | 56.9° |
| O18 | S15 | O2 | O17 | 119.9° | 132.9° |
| O18 | S15 | O2 | O16 | 120.4° | 113.5° |
| O18 | S15 | O17 | O16 | 118.7° | 123.0° |
| O18 | S15 | O16 | H18 | 117.7° | 66.5° |
| O2 | S15 | O17 | O16 | 119.8° | 114.1° |
| S15 | O2 | C2 | HO6 | 40.0° | 25.1° |
| O2 | S15 | O16 | H18 | 121.3° | 180.0° |
| O24 | S21 | O3 | O22 | 121.4° | 132.9° |
| O24 | S21 | O3 | O23 | 121.0° | 113.5° |
| O24 | S21 | O22 | O23 | 120.1° | 122.9° |
| O24 | S21 | O23 | H19 | 121.1° | 66.4° |
| O3 | S21 | O22 | O23 | 118.9° | 114.1° |
| S21 | O3 | C3 | H3 | 31.5° | 24.9° |
| O3 | S21 | O23 | H19 | 117.4° | 180.0° |
| O17 | S15 | O16 | H18 | 0.0° | 66.4° |
| O22 | S21 | O23 | H19 | 0.0° | 66.4° |
| H61 | C6 | C5 | H5 | 101.2° | 175.0° |
| H61 | C6 | O6 | H6 | 59.6° | 60.0° |
| H62 | C6 | C5 | H5 | 139.6° | 65.0° |
| H62 | C6 | O6 | H6 | 59.6° | 59.9° |
| H5 | C5 | C4 | H4 | 116.0° | 177.7° |
| H1 | C1 | C2 | HO6 | 50.9° | 57.6° |
| H1 | C1 | O1 | HO1 | 65.9° | 60.0° |
| HO6 | C2 | C3 | H3 | 176.7° | 177.1° |
| H3 | C3 | C4 | H4 | 149.1° | 177.2° |
| H4 | C4 | O4 | HO4 | 67.4° | 60.2° |
