WD8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C9 | sing | 1.76Å | 1.62Å | Aromatic |
| S | C10 | sing | 1.70Å | 1.68Å | Aromatic |
| C9 | C8 | doub | 1.33Å | 1.33Å | Aromatic |
| C10 | C7 | doub | 1.36Å | 1.34Å | Aromatic |
| C8 | C7 | sing | 1.44Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.46Å | |
| O2 | C6 | doub | 1.22Å | 1.20Å | |
| C6 | N | sing | 1.35Å | 1.34Å | |
| C3 | N | sing | 1.46Å | 1.43Å | |
| C3 | C4 | sing | 1.51Å | 1.45Å | |
| N | C1 | sing | 1.46Å | 1.44Å | |
| C4 | O | doub | 1.21Å | 1.19Å | |
| C4 | O1 | sing | 1.34Å | 1.35Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C5 | O1 | sing | 1.45Å | 1.41Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | S | C10 | 94.6° | 92.4° |
| S | C9 | C8 | 111.5° | 110.5° |
| S | C9 | H2 | 124.3° | 124.8° |
| S | C10 | C7 | 109.0° | 110.8° |
| S | C10 | H12 | 125.5° | 124.6° |
| C9 | C8 | C7 | 112.2° | 113.1° |
| C9 | C8 | H1 | 123.9° | 123.4° |
| C8 | C9 | H2 | 124.2° | 124.7° |
| C10 | C7 | C8 | 112.7° | 113.1° |
| C10 | C7 | C6 | 127.3° | 123.4° |
| C7 | C10 | H12 | 125.5° | 124.6° |
| C8 | C7 | C6 | 119.9° | 123.5° |
| C7 | C8 | H1 | 123.9° | 123.5° |
| C7 | C6 | O2 | 121.9° | 120.0° |
| C7 | C6 | N | 117.7° | 120.0° |
| O2 | C6 | N | 120.2° | 120.0° |
| C6 | N | C3 | 117.0° | 120.0° |
| C6 | N | C1 | 124.1° | 120.0° |
| N | C3 | C4 | 110.7° | 109.5° |
| C3 | N | C1 | 118.6° | 120.0° |
| N | C3 | H7 | 109.2° | 109.5° |
| N | C3 | H8 | 109.2° | 109.5° |
| C3 | C4 | O | 126.6° | 120.0° |
| C3 | C4 | O1 | 111.6° | 120.0° |
| C4 | C3 | H7 | 109.1° | 109.5° |
| C4 | C3 | H8 | 109.2° | 109.5° |
| N | C1 | C2 | 113.3° | 109.5° |
| N | C1 | C | 110.9° | 109.5° |
| N | C1 | H3 | 106.3° | 109.4° |
| O | C4 | O1 | 121.7° | 120.0° |
| C4 | O1 | C5 | 121.8° | 117.0° |
| C2 | C1 | C | 114.8° | 109.5° |
| C2 | C1 | H3 | 105.3° | 109.4° |
| C1 | C2 | H9 | 109.5° | 109.5° |
| C1 | C2 | H10 | 109.5° | 109.5° |
| C1 | C2 | H11 | 109.4° | 109.5° |
| C | C1 | H3 | 105.4° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.4° | 109.5° |
| O1 | C5 | H4 | 109.5° | 109.5° |
| O1 | C5 | H5 | 109.5° | 109.4° |
| O1 | C5 | H6 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.4° | 109.4° |
| H4 | C5 | H6 | 109.4° | 109.4° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.4° |
| H9 | C2 | H10 | 109.5° | 109.4° |
| H9 | C2 | H11 | 109.5° | 109.4° |
| H10 | C2 | H11 | 109.5° | 109.4° |
| H13 | C | H14 | 109.4° | 109.5° |
| H13 | C | H15 | 109.5° | 109.4° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C9 | C8 | H2 | 180.0° | 179.9° |
| C9 | S | C10 | C7 | 0.0° | 0.3° |
| S | C9 | C8 | C7 | 0.1° | 0.0° |
| S | C9 | C8 | H1 | 179.9° | 180.0° |
| C9 | S | C10 | H12 | 180.0° | 179.8° |
| C10 | S | C9 | C8 | 0.0° | 0.2° |
| S | C10 | C7 | H12 | 180.0° | 179.8° |
| S | C10 | C7 | C8 | 0.1° | 0.4° |
| S | C10 | C7 | C6 | 178.4° | 179.9° |
| C10 | S | C9 | H2 | 180.0° | 179.7° |
| C9 | C8 | C7 | C10 | 0.1° | 0.3° |
| C9 | C8 | C7 | H1 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 178.5° | 180.0° |
| C10 | C7 | C8 | C6 | 178.6° | 179.7° |
| C10 | C7 | C6 | O2 | 96.9° | 136.7° |
| C10 | C7 | C6 | N | 79.0° | 43.2° |
| C10 | C7 | C8 | H1 | 179.9° | 179.7° |
| C8 | C7 | C6 | O2 | 84.7° | 43.6° |
| C8 | C7 | C6 | N | 99.4° | 136.5° |
| C7 | C8 | C9 | H2 | 179.9° | 179.9° |
| C8 | C7 | C10 | H12 | 179.9° | 179.8° |
| C7 | C6 | O2 | N | 175.8° | 179.9° |
| C7 | C6 | N | C3 | 9.2° | 4.1° |
| C7 | C6 | N | C1 | 177.4° | 175.8° |
| C6 | C7 | C8 | H1 | 1.6° | 0.0° |
| C6 | C7 | C10 | H12 | 1.6° | 0.0° |
| O2 | C6 | N | C3 | 166.7° | 175.8° |
| O2 | C6 | N | C1 | 6.7° | 4.2° |
| C6 | N | C3 | C1 | 173.8° | 179.9° |
| C6 | N | C3 | C4 | 122.7° | 92.3° |
| C6 | N | C1 | C2 | 115.2° | 125.2° |
| C6 | N | C1 | C | 114.1° | 114.8° |
| C6 | N | C1 | H3 | 0.0° | 5.2° |
| C6 | N | C3 | H7 | 2.6° | 27.7° |
| C6 | N | C3 | H8 | 117.1° | 147.7° |
| N | C3 | C4 | H7 | 120.2° | 120.0° |
| N | C3 | C4 | H8 | 120.2° | 120.0° |
| N | C3 | C4 | O | 57.1° | 0.1° |
| N | C3 | C4 | O1 | 121.8° | 180.0° |
| C3 | N | C1 | C2 | 58.1° | 54.9° |
| C3 | N | C1 | C | 72.6° | 65.2° |
| C3 | N | C1 | H3 | 173.3° | 174.8° |
| N | C3 | H7 | H8 | 119.5° | 120.0° |
| C4 | C3 | N | C1 | 63.5° | 87.7° |
| C3 | C4 | O | O1 | 178.8° | 179.9° |
| C3 | C4 | O1 | C5 | 0.7° | 180.0° |
| C4 | C3 | H7 | H8 | 119.4° | 119.9° |
| N | C1 | C2 | C | 128.8° | 120.0° |
| N | C1 | C2 | H3 | 115.8° | 119.9° |
| N | C1 | C | H3 | 114.7° | 120.0° |
| C1 | N | C3 | H7 | 176.3° | 152.2° |
| C1 | N | C3 | H8 | 56.7° | 32.3° |
| N | C1 | C2 | H9 | 180.0° | 60.0° |
| N | C1 | C2 | H10 | 60.0° | 60.0° |
| N | C1 | C2 | H11 | 60.0° | 180.0° |
| N | C1 | C | H13 | 180.0° | 180.0° |
| N | C1 | C | H14 | 60.0° | 60.0° |
| N | C1 | C | H15 | 60.0° | 60.0° |
| O | C4 | O1 | C5 | 178.2° | 0.1° |
| O | C4 | C3 | H7 | 63.1° | 120.0° |
| O | C4 | C3 | H8 | 177.3° | 120.1° |
| C4 | O1 | C5 | H4 | 180.0° | 60.0° |
| C4 | O1 | C5 | H5 | 60.0° | 60.0° |
| C4 | O1 | C5 | H6 | 60.0° | 180.0° |
| O1 | C4 | C3 | H7 | 118.0° | 60.0° |
| O1 | C4 | C3 | H8 | 1.6° | 60.0° |
| C2 | C1 | C | H3 | 115.3° | 120.0° |
| C1 | C2 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | H9 | H11 | 120.0° | 120.0° |
| C1 | C2 | H10 | H11 | 120.0° | 120.1° |
| C2 | C1 | C | H13 | 50.0° | 59.9° |
| C2 | C1 | C | H14 | 170.0° | 180.0° |
| C2 | C1 | C | H15 | 70.0° | 60.0° |
| C | C1 | C2 | H9 | 51.2° | 60.0° |
| C | C1 | C2 | H10 | 68.8° | 180.0° |
| C | C1 | C2 | H11 | 171.2° | 60.0° |
| C1 | C | H13 | H14 | 120.0° | 120.1° |
| C1 | C | H13 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| O1 | C5 | H4 | H5 | 120.0° | 120.0° |
| O1 | C5 | H4 | H6 | 120.0° | 120.0° |
| O1 | C5 | H5 | H6 | 120.0° | 120.0° |
| H1 | C8 | C9 | H2 | 0.1° | 0.1° |
| H3 | C1 | C2 | H9 | 64.2° | 180.0° |
| H3 | C1 | C2 | H10 | 175.8° | 60.0° |
| H3 | C1 | C2 | H11 | 55.8° | 60.0° |
| H3 | C1 | C | H13 | 65.3° | 60.1° |
| H3 | C1 | C | H14 | 54.7° | 60.0° |
| H3 | C1 | C | H15 | 174.7° | NaN° |
| H4 | C5 | H5 | H6 | 120.0° | 120.0° |
| H9 | C2 | H10 | H11 | 120.0° | 119.9° |
| H13 | C | H14 | H15 | 120.0° | 119.9° |
