W3H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | CL | sing | 1.74Å | 1.74Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | C3 | doub | 1.21Å | 1.25Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | S | sing | 1.81Å | 1.77Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.76Å | |
| C3 | C2 | sing | 1.51Å | 1.53Å | |
| C3 | O | sing | 1.34Å | 1.25Å | |
| O3 | S | doub | 1.42Å | 1.44Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| O | H12 | sing | 0.97Å | 0.95Å | |
| C | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 121.4° | 120.0° |
| C8 | C7 | CL | 119.7° | 120.0° |
| C7 | C8 | C9 | 119.2° | 119.9° |
| C7 | C8 | H1 | 120.4° | 120.0° |
| C6 | C7 | CL | 118.8° | 120.0° |
| C7 | C6 | C5 | 119.3° | 120.0° |
| C7 | C6 | H5 | 120.4° | 120.0° |
| C8 | C9 | C4 | 119.3° | 120.0° |
| C9 | C8 | H1 | 120.4° | 120.0° |
| C8 | C9 | H2 | 120.3° | 120.0° |
| C9 | C4 | C5 | 120.5° | 120.0° |
| C9 | C4 | S | 119.8° | 120.0° |
| C4 | C9 | H2 | 120.3° | 120.0° |
| O1 | C3 | C2 | 118.6° | 120.0° |
| O1 | C3 | O | 122.9° | 119.9° |
| C2 | C1 | S | 115.3° | 109.5° |
| C2 | C1 | C | 110.3° | 109.5° |
| C1 | C2 | C3 | 108.0° | 109.5° |
| C2 | C1 | H3 | 113.6° | 109.5° |
| C1 | C2 | H7 | 109.8° | 109.5° |
| C1 | C2 | H8 | 109.9° | 109.5° |
| S | C1 | C | 92.0° | 109.5° |
| C1 | S | C4 | 113.2° | 104.4° |
| C1 | S | O3 | 105.8° | 110.5° |
| C1 | S | O2 | 104.9° | 110.6° |
| S | C1 | H3 | 110.2° | 109.4° |
| C | C1 | H3 | 113.7° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.4° |
| C1 | C | H6 | 109.5° | 109.5° |
| C6 | C5 | C4 | 119.9° | 120.0° |
| C6 | C5 | H4 | 120.1° | 120.0° |
| C5 | C6 | H5 | 120.4° | 120.0° |
| C5 | C4 | S | 118.5° | 119.9° |
| C4 | C5 | H4 | 120.1° | 120.0° |
| C4 | S | O3 | 107.9° | 104.3° |
| C4 | S | O2 | 107.3° | 104.3° |
| C2 | C3 | O | 118.5° | 120.0° |
| C3 | C2 | H7 | 109.8° | 109.4° |
| C3 | C2 | H8 | 109.8° | 109.4° |
| C3 | O | H12 | 109.5° | 117.0° |
| O3 | S | O2 | 118.0° | 121.0° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H6 | 109.5° | 109.5° |
| H11 | C | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | CL | 176.6° | 179.7° |
| C7 | C8 | C9 | H1 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 0.5° | 0.0° |
| C8 | C7 | C6 | C5 | 2.9° | 0.0° |
| C7 | C8 | C9 | H2 | 179.5° | 180.0° |
| C8 | C7 | C6 | H5 | 177.1° | 179.9° |
| C6 | C7 | C8 | C9 | 3.4° | 0.0° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 1.7° | 0.0° |
| C6 | C7 | C8 | H1 | 176.6° | 179.9° |
| C7 | C6 | C5 | H4 | 178.3° | 180.0° |
| CL | C7 | C8 | C9 | 173.1° | 179.7° |
| CL | C7 | C6 | C5 | 173.7° | 179.7° |
| CL | C7 | C8 | H1 | 6.8° | 0.3° |
| CL | C7 | C6 | H5 | 6.3° | 0.2° |
| C8 | C9 | C4 | H2 | 180.0° | 180.0° |
| C8 | C9 | C4 | C5 | 5.0° | 0.0° |
| C8 | C9 | C4 | S | 162.2° | 179.9° |
| C9 | C4 | S | C1 | 51.2° | 90.0° |
| C9 | C4 | C5 | C6 | 5.6° | 0.1° |
| C9 | C4 | C5 | S | 167.3° | 180.0° |
| C9 | C4 | S | O3 | 65.4° | 26.0° |
| C9 | C4 | S | O2 | 166.5° | 153.9° |
| C4 | C9 | C8 | H1 | 179.5° | 179.9° |
| C9 | C4 | C5 | H4 | 174.4° | 180.0° |
| O1 | C3 | C2 | C1 | 173.5° | 0.0° |
| O1 | C3 | C2 | O | 179.7° | 180.0° |
| O1 | C3 | C2 | H7 | 66.7° | 120.0° |
| O1 | C3 | C2 | H8 | 53.7° | 120.0° |
| O1 | C3 | O | H12 | 0.0° | 0.1° |
| C2 | C1 | S | C | 113.6° | 120.0° |
| C2 | C1 | S | H3 | 130.2° | 120.0° |
| C2 | C1 | C | H3 | 129.0° | 120.0° |
| C2 | C1 | S | C4 | 63.2° | 175.0° |
| C1 | C2 | C3 | H7 | 119.8° | 120.0° |
| C1 | C2 | C3 | H8 | 119.8° | 120.0° |
| C1 | C2 | C3 | O | 6.7° | 180.0° |
| C2 | C1 | S | O3 | 54.7° | 63.4° |
| C2 | C1 | S | O2 | 179.9° | 73.3° |
| C1 | C2 | H7 | H8 | 120.7° | 120.1° |
| C2 | C1 | C | H10 | 180.0° | 180.0° |
| C2 | C1 | C | H11 | 60.0° | 60.0° |
| C2 | C1 | C | H6 | 60.0° | 59.9° |
| S | C1 | C | H3 | 113.1° | 120.0° |
| C1 | S | C4 | C5 | 141.3° | 90.0° |
| C1 | S | C4 | O3 | 116.7° | 116.0° |
| C1 | S | C4 | O2 | 115.3° | 116.1° |
| S | C1 | C2 | C3 | 161.0° | 65.0° |
| C1 | S | O3 | O2 | 117.0° | 131.5° |
| S | C1 | C2 | H7 | 79.3° | 55.0° |
| S | C1 | C2 | H8 | 41.2° | 175.1° |
| S | C1 | C | H10 | 62.1° | 60.0° |
| S | C1 | C | H11 | 177.9° | 180.0° |
| S | C1 | C | H6 | 57.9° | 60.0° |
| C | C1 | S | C4 | 176.8° | 55.0° |
| C | C1 | C2 | C3 | 58.6° | 175.0° |
| C | C1 | S | O3 | 58.9° | 56.6° |
| C | C1 | S | O2 | 66.6° | 166.7° |
| C | C1 | C2 | H7 | 178.3° | 65.0° |
| C | C1 | C2 | H8 | 61.2° | 55.1° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H6 | 120.0° | 120.0° |
| C1 | C | H11 | H6 | 120.0° | 120.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | S | 161.7° | 179.9° |
| C5 | C4 | S | O3 | 102.0° | 154.0° |
| C5 | C4 | S | O2 | 26.1° | 26.1° |
| C5 | C4 | C9 | H2 | 175.1° | 180.0° |
| C4 | C5 | C6 | H5 | 178.4° | 180.0° |
| C4 | S | O3 | O2 | 121.6° | 116.8° |
| S | C4 | C9 | H2 | 17.8° | 0.1° |
| C4 | S | C1 | H3 | 67.0° | 65.1° |
| S | C4 | C5 | H4 | 18.3° | 0.0° |
| C3 | C2 | C1 | H3 | 70.5° | 55.0° |
| C3 | C2 | H7 | H8 | 120.6° | 120.0° |
| C2 | C3 | O | H12 | 179.7° | 179.9° |
| O | C3 | C2 | H7 | 113.0° | 60.0° |
| O | C3 | C2 | H8 | 126.5° | 60.0° |
| O3 | S | C1 | H3 | 175.1° | 176.7° |
| O2 | S | C1 | H3 | 49.7° | 46.6° |
| H1 | C8 | C9 | H2 | 0.5° | 0.1° |
| H3 | C1 | C2 | H7 | 49.3° | 174.9° |
| H3 | C1 | C2 | H8 | 169.8° | 65.0° |
| H3 | C1 | C | H10 | 51.0° | 60.0° |
| H3 | C1 | C | H11 | 69.0° | 60.0° |
| H3 | C1 | C | H6 | 171.1° | 180.0° |
| H4 | C5 | C6 | H5 | 1.7° | 0.1° |
| H10 | C | H11 | H6 | 120.0° | 120.0° |
