W2S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C10 | sing | 1.44Å | 1.42Å | |
| O2 | C11 | sing | 1.45Å | 1.43Å | |
| C10 | C8 | sing | 1.54Å | 1.53Å | |
| C11 | C7 | sing | 1.55Å | 1.53Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| O1 | C9 | doub | 1.21Å | 1.22Å | |
| C8 | C7 | sing | 1.54Å | 1.55Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | O | sing | 1.34Å | 1.30Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| O | H7 | sing | 0.97Å | 0.95Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O2 | C11 | 111.9° | 105.4° |
| O2 | C10 | C8 | 106.1° | 104.8° |
| O2 | C10 | H5 | 110.3° | 110.4° |
| O2 | C10 | H6 | 110.3° | 110.5° |
| O2 | C11 | C7 | 106.2° | 104.7° |
| O2 | C11 | H8 | 110.3° | 110.4° |
| O2 | C11 | H9 | 110.3° | 110.4° |
| C10 | C8 | C7 | 106.1° | 104.1° |
| C10 | C8 | C9 | 111.2° | 110.5° |
| C10 | C8 | H4 | 108.7° | 110.6° |
| C8 | C10 | H5 | 110.3° | 110.4° |
| C8 | C10 | H6 | 110.3° | 110.4° |
| C11 | C7 | C8 | 102.3° | 104.2° |
| C11 | C7 | C6 | 113.9° | 110.5° |
| C11 | C7 | H3 | 108.2° | 110.5° |
| C7 | C11 | H8 | 110.3° | 110.3° |
| C7 | C11 | H9 | 110.3° | 110.6° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C5 | C4 | C3 | 120.0° | 120.0° |
| C5 | C4 | H1 | 120.0° | 120.0° |
| C4 | C5 | H2 | 119.5° | 120.0° |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C5 | C6 | C1 | 119.3° | 120.0° |
| C6 | C5 | H2 | 119.5° | 120.0° |
| C4 | C3 | C2 | 120.0° | 120.0° |
| C3 | C4 | H1 | 120.0° | 120.0° |
| C4 | C3 | H13 | 120.0° | 120.0° |
| O1 | C9 | C8 | 123.5° | 120.0° |
| O1 | C9 | O | 124.9° | 120.0° |
| C7 | C8 | C9 | 113.3° | 110.5° |
| C8 | C7 | C6 | 115.9° | 110.5° |
| C8 | C7 | H3 | 107.9° | 110.5° |
| C7 | C8 | H4 | 108.4° | 110.6° |
| C8 | C9 | O | 111.6° | 119.9° |
| C9 | C8 | H4 | 109.0° | 110.4° |
| C7 | C6 | C1 | 120.7° | 120.0° |
| C6 | C7 | H3 | 108.3° | 110.5° |
| C6 | C1 | C2 | 118.4° | 120.0° |
| C6 | C1 | C | 122.2° | 120.0° |
| C9 | O | H7 | 109.5° | 117.0° |
| C3 | C2 | C1 | 121.4° | 120.0° |
| C2 | C3 | H13 | 120.0° | 120.0° |
| C3 | C2 | H14 | 119.3° | 120.0° |
| C2 | C1 | C | 119.4° | 120.0° |
| C1 | C2 | H14 | 119.3° | 120.0° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.4° |
| C1 | C | H12 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 110.3° |
| H8 | C11 | H9 | 109.5° | 110.4° |
| H10 | C | H11 | 109.5° | 109.4° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C10 | C8 | H5 | 119.5° | 118.8° |
| O2 | C10 | C8 | H6 | 119.5° | 119.0° |
| C10 | O2 | C11 | C7 | 24.4° | 40.3° |
| O2 | C10 | C8 | C7 | 7.8° | 24.0° |
| O2 | C10 | C8 | C9 | 131.5° | 142.6° |
| O2 | C10 | C8 | H4 | 108.6° | 94.8° |
| O2 | C10 | H5 | H6 | 121.6° | 122.4° |
| C10 | O2 | C11 | H8 | 95.1° | 78.3° |
| C10 | O2 | C11 | H9 | 143.8° | 159.3° |
| C11 | O2 | C10 | C8 | 10.2° | 40.5° |
| O2 | C11 | C7 | H8 | 119.5° | 118.7° |
| O2 | C11 | C7 | H9 | 119.5° | 118.9° |
| O2 | C11 | C7 | C8 | 27.2° | 23.8° |
| O2 | C11 | C7 | C6 | 98.7° | 142.5° |
| O2 | C11 | C7 | H3 | 140.9° | 95.0° |
| C11 | O2 | C10 | H5 | 129.7° | 159.3° |
| C11 | O2 | C10 | H6 | 109.2° | 78.5° |
| O2 | C11 | H8 | H9 | 121.5° | 122.3° |
| C10 | C8 | C7 | C11 | 21.1° | 0.1° |
| C10 | C8 | C9 | O1 | 24.8° | 17.2° |
| C10 | C8 | C7 | C9 | 122.3° | 118.6° |
| C10 | C8 | C7 | H4 | 116.6° | 118.8° |
| C10 | C8 | C9 | H4 | 119.8° | 122.7° |
| C10 | C8 | C7 | C6 | 103.5° | 118.6° |
| C10 | C8 | C9 | O | 156.1° | 162.8° |
| C10 | C8 | C7 | H3 | 135.0° | 118.8° |
| C8 | C10 | H5 | H6 | 121.5° | 122.2° |
| C11 | C7 | C6 | C5 | 37.4° | 47.4° |
| C11 | C7 | C8 | C6 | 124.6° | 118.7° |
| C11 | C7 | C8 | H3 | 113.9° | 118.7° |
| C11 | C7 | C8 | C9 | 143.4° | 118.7° |
| C11 | C7 | C6 | H3 | 120.3° | 122.5° |
| C11 | C7 | C6 | C1 | 143.9° | 132.6° |
| C11 | C7 | C8 | H4 | 95.4° | 118.7° |
| C7 | C11 | H8 | H9 | 121.5° | 122.5° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 177.7° | 180.0° |
| C4 | C5 | C6 | C1 | 1.0° | 0.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C5 | C4 | C3 | H13 | 179.5° | 179.8° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | C6 | C7 | C8 | 81.0° | 67.4° |
| C5 | C6 | C7 | C1 | 178.7° | 180.0° |
| C5 | C6 | C1 | C2 | 1.8° | 0.0° |
| C5 | C6 | C1 | C | 174.9° | 180.0° |
| C6 | C5 | C4 | H1 | 179.9° | 179.8° |
| C5 | C6 | C7 | H3 | 157.7° | 169.9° |
| C4 | C3 | C2 | H13 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C4 | C5 | H2 | 179.8° | 180.0° |
| C4 | C3 | C2 | H14 | 179.7° | 180.0° |
| O1 | C9 | C8 | C7 | 94.6° | 97.4° |
| O1 | C9 | C8 | O | 179.1° | 180.0° |
| O1 | C9 | C8 | H4 | 144.6° | 139.9° |
| O1 | C9 | O | H7 | 0.0° | 0.1° |
| C7 | C8 | C9 | H4 | 120.8° | 122.6° |
| C8 | C7 | C6 | H3 | 121.3° | 122.7° |
| C8 | C7 | C6 | C1 | 97.7° | 112.6° |
| C7 | C8 | C9 | O | 84.5° | 82.5° |
| C7 | C8 | C10 | H5 | 111.7° | 142.8° |
| C7 | C8 | C10 | H6 | 127.3° | 95.0° |
| C8 | C7 | C11 | H8 | 92.3° | 94.9° |
| C8 | C7 | C11 | H9 | 146.7° | 142.7° |
| C9 | C8 | C7 | C6 | 18.9° | 0.0° |
| C9 | C8 | C7 | H3 | 102.6° | 122.6° |
| C9 | C8 | C10 | H5 | 12.0° | 98.6° |
| C9 | C8 | C10 | H6 | 109.1° | 23.6° |
| C8 | C9 | O | H7 | 179.1° | 180.0° |
| C7 | C6 | C1 | C2 | 176.9° | 180.0° |
| C7 | C6 | C1 | C | 6.4° | 0.0° |
| C7 | C6 | C5 | H2 | 2.3° | 0.0° |
| C6 | C7 | C8 | H4 | 140.0° | 122.6° |
| C6 | C7 | C11 | H8 | 141.9° | 23.8° |
| C6 | C7 | C11 | H9 | 20.8° | 98.6° |
| C6 | C1 | C2 | C3 | 1.5° | 0.0° |
| C6 | C1 | C2 | C | 176.8° | 180.0° |
| C1 | C6 | C5 | H2 | 179.0° | 180.0° |
| C1 | C6 | C7 | H3 | 23.6° | 10.1° |
| C6 | C1 | C | H10 | 88.3° | 90.1° |
| C6 | C1 | C | H11 | 151.7° | 150.0° |
| C6 | C1 | C | H12 | 31.7° | 30.0° |
| C6 | C1 | C2 | H14 | 178.5° | 180.0° |
| O | C9 | C8 | H4 | 36.3° | 40.1° |
| C3 | C2 | C1 | H14 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 175.3° | 180.0° |
| C2 | C3 | C4 | H1 | 179.5° | 179.8° |
| C2 | C1 | C | H10 | 88.4° | 89.9° |
| C2 | C1 | C | H11 | 31.6° | 30.0° |
| C2 | C1 | C | H12 | 151.6° | 150.0° |
| C1 | C2 | C3 | H13 | 179.7° | 179.7° |
| C1 | C | H10 | H11 | 120.0° | 119.9° |
| C1 | C | H10 | H12 | 120.0° | 120.1° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C | C1 | C2 | H14 | 4.6° | 0.0° |
| H1 | C4 | C5 | H2 | 0.1° | 0.3° |
| H1 | C4 | C3 | H13 | 0.5° | 0.0° |
| H3 | C7 | C8 | H4 | 18.5° | 0.0° |
| H3 | C7 | C11 | H8 | 21.5° | 146.3° |
| H3 | C7 | C11 | H9 | 99.6° | 23.9° |
| H4 | C8 | C10 | H5 | 131.9° | 24.1° |
| H4 | C8 | C10 | H6 | 10.9° | 146.2° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
| H13 | C3 | C2 | H14 | 0.3° | 0.2° |
