WVD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | S1 | sing | 1.71Å | 1.69Å | Aromatic |
| C7 | N3 | doub | 1.29Å | 1.38Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.75Å | Aromatic |
| N3 | C8 | sing | 1.31Å | 1.41Å | Aromatic |
| C6 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.47Å | 1.47Å | |
| O1 | C5 | doub | 1.22Å | 1.24Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C5 | N1 | sing | 1.35Å | 1.40Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.50Å | 1.51Å | |
| C4 | N2 | sing | 1.46Å | 1.47Å | |
| C1 | N2 | sing | 1.33Å | 1.38Å | |
| C1 | O2 | doub | 1.21Å | 1.24Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C7 | N3 | 111.0° | 110.3° |
| C7 | S1 | C6 | 92.0° | 90.3° |
| S1 | C7 | H8 | 124.5° | 124.8° |
| C7 | N3 | C8 | 115.2° | 117.4° |
| N3 | C7 | H8 | 124.5° | 124.9° |
| S1 | C6 | C8 | 111.3° | 107.7° |
| S1 | C6 | C5 | 114.1° | 126.2° |
| N3 | C8 | C6 | 110.5° | 114.2° |
| N3 | C8 | C9 | 114.3° | 122.9° |
| C8 | C6 | C5 | 134.6° | 126.1° |
| C6 | C8 | C9 | 135.2° | 122.9° |
| C6 | C5 | O1 | 116.0° | 120.0° |
| C6 | C5 | N1 | 127.5° | 120.0° |
| O1 | C5 | N1 | 116.4° | 120.0° |
| C8 | C9 | H11 | 109.5° | 109.4° |
| C8 | C9 | H9 | 109.4° | 109.4° |
| C8 | C9 | H10 | 109.4° | 109.5° |
| C5 | N1 | C3 | 116.4° | 121.3° |
| C5 | N1 | C2 | 126.7° | 121.4° |
| C3 | N1 | C2 | 116.9° | 117.3° |
| N1 | C3 | C4 | 109.7° | 108.2° |
| N1 | C3 | H3 | 109.4° | 109.7° |
| N1 | C3 | H4 | 109.4° | 109.7° |
| N1 | C2 | C1 | 115.8° | 108.9° |
| N1 | C2 | H1 | 107.9° | 109.6° |
| N1 | C2 | H2 | 107.9° | 109.6° |
| C3 | C4 | N2 | 111.8° | 110.8° |
| C3 | C4 | H5 | 108.9° | 109.3° |
| C3 | C4 | H6 | 108.9° | 109.2° |
| C4 | C3 | H3 | 109.4° | 109.7° |
| C4 | C3 | H4 | 109.4° | 109.7° |
| C2 | C1 | N2 | 120.0° | 123.0° |
| C2 | C1 | O2 | 121.1° | 118.5° |
| C1 | C2 | H1 | 107.9° | 109.5° |
| C1 | C2 | H2 | 107.9° | 109.6° |
| C4 | N2 | C1 | 122.2° | 124.6° |
| N2 | C4 | H5 | 108.9° | 109.2° |
| N2 | C4 | H6 | 108.9° | 109.2° |
| C4 | N2 | H7 | 118.9° | 117.7° |
| N2 | C1 | O2 | 119.0° | 118.5° |
| C1 | N2 | H7 | 118.9° | 117.7° |
| H5 | C4 | H6 | 109.5° | 109.2° |
| H11 | C9 | H9 | 109.5° | 109.5° |
| H11 | C9 | H10 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.8° |
| H1 | C2 | H2 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C7 | N3 | H8 | 180.0° | 179.7° |
| S1 | C7 | N3 | C8 | 0.2° | 0.2° |
| C7 | S1 | C6 | C8 | 0.8° | 0.3° |
| C7 | S1 | C6 | C5 | 179.4° | 180.0° |
| N3 | C7 | S1 | C6 | 0.3° | 0.3° |
| C7 | N3 | C8 | C6 | 0.8° | 0.1° |
| C7 | N3 | C8 | C9 | 180.0° | 180.0° |
| S1 | C6 | C8 | N3 | 1.0° | 0.3° |
| S1 | C6 | C8 | C5 | 178.2° | 179.7° |
| S1 | C6 | C5 | O1 | 10.9° | 147.5° |
| S1 | C6 | C8 | C9 | 180.0° | 179.8° |
| S1 | C6 | C5 | N1 | 168.3° | 32.4° |
| C6 | S1 | C7 | H8 | 179.6° | 180.0° |
| N3 | C8 | C6 | C9 | 179.0° | 179.9° |
| N3 | C8 | C6 | C5 | 179.2° | 180.0° |
| C8 | N3 | C7 | H8 | 179.8° | 179.9° |
| N3 | C8 | C9 | H11 | 0.0° | 90.0° |
| N3 | C8 | C9 | H9 | 120.0° | 30.0° |
| N3 | C8 | C9 | H10 | 120.0° | 150.0° |
| C8 | C6 | C5 | O1 | 167.3° | 32.1° |
| C8 | C6 | C5 | N1 | 13.5° | 148.0° |
| C6 | C8 | C9 | H11 | 179.0° | 90.1° |
| C6 | C8 | C9 | H9 | 59.0° | 149.9° |
| C6 | C8 | C9 | H10 | 61.0° | 29.9° |
| C6 | C5 | O1 | N1 | 179.2° | 180.0° |
| C5 | C6 | C8 | C9 | 1.7° | 0.1° |
| C6 | C5 | N1 | C3 | 180.0° | 174.3° |
| C6 | C5 | N1 | C2 | 0.3° | 5.7° |
| O1 | C5 | N1 | C3 | 0.9° | 5.6° |
| O1 | C5 | N1 | C2 | 179.4° | 174.4° |
| C8 | C9 | H11 | H9 | 120.0° | 120.0° |
| C8 | C9 | H11 | H10 | 120.0° | 120.0° |
| C8 | C9 | H9 | H10 | 120.0° | 120.0° |
| C5 | N1 | C3 | C2 | 179.8° | 180.0° |
| C5 | N1 | C3 | C4 | 128.6° | 118.5° |
| C5 | N1 | C2 | C1 | 156.7° | 137.2° |
| C5 | N1 | C3 | H3 | 8.6° | 1.2° |
| C5 | N1 | C3 | H4 | 111.4° | 121.9° |
| C5 | N1 | C2 | H1 | 82.4° | 17.5° |
| C5 | N1 | C2 | H2 | 35.8° | 102.9° |
| N1 | C3 | C4 | H3 | 120.0° | 119.7° |
| N1 | C3 | C4 | H4 | 120.0° | 119.7° |
| C3 | N1 | C2 | C1 | 23.6° | 42.8° |
| N1 | C3 | C4 | N2 | 53.1° | 46.7° |
| N1 | C3 | C4 | H5 | 67.3° | 73.6° |
| N1 | C3 | C4 | H6 | 173.4° | 167.0° |
| N1 | C3 | H3 | H4 | 119.9° | 120.6° |
| C3 | N1 | C2 | H1 | 97.3° | 162.5° |
| C3 | N1 | C2 | H2 | 144.5° | 77.1° |
| C2 | N1 | C3 | C4 | 51.6° | 61.5° |
| N1 | C2 | C1 | H1 | 120.9° | 119.8° |
| N1 | C2 | C1 | H2 | 120.9° | 119.8° |
| N1 | C2 | C1 | N2 | 3.7° | 12.8° |
| N1 | C2 | C1 | O2 | 176.5° | 167.3° |
| C2 | N1 | C3 | H3 | 171.7° | 178.8° |
| C2 | N1 | C3 | H4 | 68.4° | 58.2° |
| N1 | C2 | H1 | H2 | 117.2° | 120.3° |
| C3 | C4 | N2 | H5 | 120.3° | 120.4° |
| C3 | C4 | N2 | H6 | 120.3° | 120.2° |
| C3 | C4 | N2 | C1 | 29.0° | 21.9° |
| C3 | C4 | H5 | H6 | 119.0° | 119.3° |
| C3 | C4 | N2 | H7 | 151.0° | 158.1° |
| C4 | C3 | H3 | H4 | 119.9° | 120.6° |
| C2 | C1 | N2 | C4 | 0.1° | 4.4° |
| C2 | C1 | N2 | O2 | 179.8° | 180.0° |
| C2 | C1 | N2 | H7 | 179.9° | 175.6° |
| C1 | C2 | H1 | H2 | 117.1° | 120.3° |
| C4 | N2 | C1 | H7 | 180.0° | 180.0° |
| C4 | N2 | C1 | O2 | 179.6° | 175.7° |
| N2 | C4 | H5 | H6 | 118.9° | 119.3° |
| N2 | C4 | C3 | H3 | 173.1° | 166.4° |
| N2 | C4 | C3 | H4 | 67.0° | 72.9° |
| C1 | N2 | C4 | H5 | 91.3° | 98.5° |
| C1 | N2 | C4 | H6 | 149.3° | 142.1° |
| N2 | C1 | C2 | H1 | 124.6° | 132.5° |
| N2 | C1 | C2 | H2 | 117.2° | 107.1° |
| O2 | C1 | N2 | H7 | 0.4° | 4.3° |
| O2 | C1 | C2 | H1 | 55.6° | 47.5° |
| O2 | C1 | C2 | H2 | 62.5° | 72.9° |
| H5 | C4 | N2 | H7 | 88.6° | 81.5° |
| H5 | C4 | C3 | H3 | 52.7° | 46.1° |
| H5 | C4 | C3 | H4 | 172.7° | 166.7° |
| H6 | C4 | N2 | H7 | 30.7° | 37.8° |
| H6 | C4 | C3 | H3 | 66.6° | 73.3° |
| H6 | C4 | C3 | H4 | 53.4° | 47.3° |
| H11 | C9 | H9 | H10 | 120.0° | 120.1° |
