WS4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C9 | sing | 1.36Å | 1.36Å | |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N2 | sing | 1.40Å | 1.42Å | |
| N2 | C3 | sing | 1.35Å | 1.36Å | |
| O1 | C3 | doub | 1.22Å | 1.23Å | |
| C3 | C2 | sing | 1.47Å | 1.50Å | |
| C2 | C1 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | N1 | doub | 1.30Å | 1.32Å | Aromatic |
| C10 | N | sing | 1.34Å | 1.34Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.35Å | Aromatic |
| N | C | sing | 1.47Å | 1.46Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| O | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C9 | C8 | 120.8° | 120.0° |
| O | C9 | C6 | 119.3° | 120.0° |
| C9 | O | H11 | 109.5° | 114.0° |
| C8 | C9 | C6 | 119.9° | 120.1° |
| C9 | C8 | C7 | 120.0° | 120.0° |
| C9 | C8 | H4 | 120.0° | 120.0° |
| C9 | C6 | C5 | 120.0° | 120.0° |
| C9 | C6 | H2 | 120.0° | 120.0° |
| C8 | C7 | C4 | 120.4° | 119.9° |
| C8 | C7 | H3 | 119.8° | 120.0° |
| C7 | C8 | H4 | 120.0° | 120.0° |
| C6 | C5 | C4 | 120.5° | 120.0° |
| C6 | C5 | H1 | 119.8° | 120.0° |
| C5 | C6 | H2 | 120.0° | 119.9° |
| C7 | C4 | C5 | 119.2° | 120.0° |
| C7 | C4 | N2 | 120.6° | 120.0° |
| C4 | C7 | H3 | 119.8° | 120.0° |
| C5 | C4 | N2 | 120.0° | 120.0° |
| C4 | C5 | H1 | 119.7° | 120.0° |
| C4 | N2 | C3 | 128.5° | 120.0° |
| C4 | N2 | H10 | 115.7° | 120.0° |
| N2 | C3 | O1 | 124.9° | 120.0° |
| N2 | C3 | C2 | 114.3° | 120.0° |
| C3 | N2 | H10 | 115.8° | 120.0° |
| O1 | C3 | C2 | 120.8° | 120.0° |
| C3 | C2 | C1 | 131.3° | 126.4° |
| C3 | C2 | C10 | 124.7° | 126.4° |
| C1 | C2 | C10 | 103.9° | 107.2° |
| C2 | C1 | N1 | 112.1° | 108.0° |
| C2 | C1 | H6 | 124.0° | 126.0° |
| C2 | C10 | N | 107.2° | 107.4° |
| C2 | C10 | H5 | 126.4° | 126.3° |
| C1 | N1 | N | 104.4° | 108.9° |
| N1 | C1 | H6 | 123.9° | 126.0° |
| C10 | N | N1 | 112.3° | 108.5° |
| C10 | N | C | 127.5° | 125.8° |
| N | C10 | H5 | 126.4° | 126.3° |
| N1 | N | C | 120.2° | 125.7° |
| N | C | H7 | 109.5° | 109.5° |
| N | C | H8 | 109.5° | 109.4° |
| N | C | H9 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C9 | C8 | C6 | 178.2° | 179.8° |
| O | C9 | C8 | C7 | 176.8° | 180.0° |
| O | C9 | C6 | C5 | 176.7° | 179.9° |
| O | C9 | C6 | H2 | 3.3° | 0.0° |
| O | C9 | C8 | H4 | 3.1° | 0.1° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C8 | C9 | C6 | C5 | 1.6° | 0.3° |
| C9 | C8 | C7 | C4 | 0.4° | 0.0° |
| C8 | C9 | C6 | H2 | 178.4° | 179.8° |
| C9 | C8 | C7 | H3 | 179.6° | 180.0° |
| C8 | C9 | O | H11 | 180.0° | 89.9° |
| C6 | C9 | C8 | C7 | 1.4° | 0.2° |
| C9 | C6 | C5 | H2 | 180.0° | 180.0° |
| C9 | C6 | C5 | C4 | 0.0° | 0.0° |
| C9 | C6 | C5 | H1 | 180.0° | 180.0° |
| C6 | C9 | C8 | H4 | 178.6° | 179.7° |
| C6 | C9 | O | H11 | 1.8° | 90.3° |
| C8 | C7 | C4 | H3 | 180.0° | 179.9° |
| C8 | C7 | C4 | C5 | 2.0° | 0.2° |
| C8 | C7 | C4 | N2 | 173.2° | 180.0° |
| C6 | C5 | C4 | C7 | 1.8° | 0.2° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C6 | C5 | C4 | N2 | 173.4° | 180.0° |
| C7 | C4 | C5 | N2 | 175.2° | 179.8° |
| C7 | C4 | N2 | C3 | 157.5° | 35.3° |
| C7 | C4 | C5 | H1 | 178.2° | 179.7° |
| C4 | C7 | C8 | H4 | 179.6° | 180.0° |
| C7 | C4 | N2 | H10 | 22.5° | 144.7° |
| C5 | C4 | N2 | C3 | 27.3° | 144.9° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C7 | H3 | 178.0° | 179.7° |
| C5 | C4 | N2 | H10 | 152.7° | 35.1° |
| C4 | N2 | C3 | H10 | 180.0° | 180.0° |
| C4 | N2 | C3 | O1 | 0.8° | 4.6° |
| C4 | N2 | C3 | C2 | 178.9° | 175.3° |
| N2 | C4 | C5 | H1 | 6.6° | 0.0° |
| N2 | C4 | C7 | H3 | 6.8° | 0.0° |
| N2 | C3 | O1 | C2 | 178.0° | 179.9° |
| N2 | C3 | C2 | C1 | 20.1° | 0.1° |
| N2 | C3 | C2 | C10 | 157.7° | 179.9° |
| O1 | C3 | C2 | C1 | 161.7° | 180.0° |
| O1 | C3 | C2 | C10 | 20.5° | 0.1° |
| O1 | C3 | N2 | H10 | 179.2° | 175.4° |
| C3 | C2 | C1 | C10 | 178.2° | 179.9° |
| C3 | C2 | C1 | N1 | 177.7° | 179.9° |
| C3 | C2 | C10 | N | 178.0° | 179.9° |
| C3 | C2 | C10 | H5 | 2.0° | 0.1° |
| C3 | C2 | C1 | H6 | 2.3° | 0.2° |
| C2 | C3 | N2 | H10 | 1.1° | 4.7° |
| C2 | C1 | N1 | H6 | 180.0° | 179.9° |
| C1 | C2 | C10 | N | 0.3° | 0.0° |
| C2 | C1 | N1 | N | 0.4° | 0.0° |
| C1 | C2 | C10 | H5 | 179.7° | 180.0° |
| C10 | C2 | C1 | N1 | 0.4° | 0.1° |
| C2 | C10 | N | H5 | 180.0° | 180.0° |
| C2 | C10 | N | N1 | 0.1° | 0.0° |
| C2 | C10 | N | C | 177.1° | 180.0° |
| C10 | C2 | C1 | H6 | 179.6° | 179.9° |
| C1 | N1 | N | C10 | 0.2° | 0.0° |
| C1 | N1 | N | C | 177.6° | 180.0° |
| C10 | N | N1 | C | 177.4° | 180.0° |
| C10 | N | C | H7 | 177.0° | 90.0° |
| C10 | N | C | H8 | 57.0° | 30.1° |
| C10 | N | C | H9 | 63.0° | 150.0° |
| N1 | N | C10 | H5 | 179.9° | 180.0° |
| N | N1 | C1 | H6 | 179.6° | 179.9° |
| N1 | N | C | H7 | 0.0° | 90.0° |
| N1 | N | C | H8 | 120.0° | 149.9° |
| N1 | N | C | H9 | 120.0° | 30.0° |
| C | N | C10 | H5 | 2.9° | 0.0° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| N | C | H7 | H9 | 120.0° | 120.0° |
| N | C | H8 | H9 | 120.0° | 119.9° |
| H1 | C5 | C6 | H2 | 0.0° | 0.1° |
| H3 | C7 | C8 | H4 | 0.4° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
