WBX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | C9 | doub | 1.33Å | 1.36Å | Aromatic |
| N2 | C7 | doub | 1.30Å | 1.33Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.49Å | |
| C6 | N | sing | 1.47Å | 1.48Å | |
| C9 | S | sing | 1.76Å | 1.64Å | Aromatic |
| C5 | N1 | sing | 1.47Å | 1.45Å | |
| C7 | N1 | sing | 1.39Å | 1.50Å | |
| C7 | S | sing | 1.71Å | 1.72Å | Aromatic |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | N | sing | 1.47Å | 1.50Å | |
| O1 | C1 | doub | 1.21Å | 1.19Å | |
| N | C2 | sing | 1.47Å | 1.52Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | O | sing | 1.34Å | 1.33Å | |
| O | C | sing | 1.45Å | 1.42Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| 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) |
| N2 | C8 | C9 | 116.0° | 114.6° |
| C8 | N2 | C7 | 108.4° | 116.9° |
| N2 | C8 | H1 | 122.0° | 122.7° |
| C8 | C9 | S | 111.9° | 108.1° |
| C9 | C8 | H1 | 122.0° | 122.7° |
| C8 | C9 | H2 | 124.0° | 126.0° |
| N2 | C7 | N1 | 122.2° | 125.0° |
| N2 | C7 | S | 114.9° | 110.1° |
| C5 | C6 | N | 104.0° | 109.4° |
| C6 | C5 | N1 | 112.9° | 109.4° |
| C6 | C5 | H3 | 108.6° | 109.5° |
| C6 | C5 | H4 | 108.6° | 109.5° |
| C5 | C6 | H5 | 110.8° | 109.5° |
| C5 | C6 | H6 | 110.8° | 109.5° |
| C6 | N | C3 | 103.2° | 110.9° |
| C6 | N | C2 | 111.6° | 111.0° |
| N | C6 | H5 | 110.8° | 109.5° |
| N | C6 | H6 | 110.8° | 109.5° |
| C9 | S | C7 | 88.7° | 90.3° |
| S | C9 | H2 | 124.0° | 125.9° |
| C5 | N1 | C7 | 114.0° | 111.1° |
| C5 | N1 | C4 | 116.4° | 110.9° |
| N1 | C5 | H3 | 108.6° | 109.5° |
| N1 | C5 | H4 | 108.6° | 109.5° |
| N1 | C7 | S | 121.9° | 124.9° |
| C7 | N1 | C4 | 122.2° | 111.0° |
| N1 | C4 | C3 | 113.6° | 109.4° |
| N1 | C4 | H7 | 108.5° | 109.5° |
| N1 | C4 | H8 | 108.4° | 109.5° |
| C4 | C3 | N | 107.4° | 109.4° |
| C3 | C4 | H7 | 108.4° | 109.5° |
| C3 | C4 | H8 | 108.4° | 109.5° |
| C4 | C3 | H9 | 110.0° | 109.5° |
| C4 | C3 | H10 | 110.0° | 109.5° |
| C3 | N | C2 | 109.5° | 111.0° |
| N | C3 | H9 | 110.0° | 109.6° |
| N | C3 | H10 | 110.0° | 109.5° |
| O1 | C1 | C2 | 125.3° | 120.0° |
| O1 | C1 | O | 123.7° | 120.0° |
| N | C2 | C1 | 108.6° | 109.5° |
| N | C2 | H11 | 109.7° | 109.5° |
| N | C2 | H12 | 109.7° | 109.4° |
| C2 | C1 | O | 111.0° | 120.0° |
| C1 | C2 | H11 | 109.7° | 109.5° |
| C1 | C2 | H12 | 109.7° | 109.4° |
| C1 | O | C | 120.1° | 117.0° |
| O | C | H13 | 109.5° | 109.5° |
| O | C | H14 | 109.5° | 109.4° |
| O | C | H15 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.4° | 109.5° |
| H5 | C6 | H6 | 109.4° | 109.5° |
| H7 | C4 | H8 | 109.4° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.4° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C8 | C9 | H1 | 180.0° | 179.9° |
| N2 | C8 | C9 | S | 0.6° | 0.1° |
| C8 | N2 | C7 | N1 | 166.4° | 179.9° |
| C8 | N2 | C7 | S | 2.4° | 0.3° |
| N2 | C8 | C9 | H2 | 179.5° | 180.0° |
| C9 | C8 | N2 | C7 | 1.9° | 0.1° |
| C8 | C9 | S | H2 | 180.0° | 179.9° |
| C8 | C9 | S | C7 | 0.7° | 0.2° |
| N2 | C7 | S | C9 | 1.8° | 0.3° |
| N2 | C7 | N1 | C5 | 141.8° | 123.4° |
| N2 | C7 | N1 | S | 168.0° | 179.6° |
| N2 | C7 | N1 | C4 | 69.4° | 0.4° |
| C7 | N2 | C8 | H1 | 178.1° | 180.0° |
| C5 | C6 | N | H5 | 119.1° | 120.0° |
| C5 | C6 | N | H6 | 119.1° | 120.0° |
| C6 | C5 | N1 | H3 | 120.5° | 120.0° |
| C6 | C5 | N1 | H4 | 120.5° | 120.0° |
| C6 | C5 | N1 | C7 | 168.1° | 176.8° |
| C6 | C5 | N1 | C4 | 41.2° | 59.3° |
| C5 | C6 | N | C3 | 76.3° | 59.3° |
| C5 | C6 | N | C2 | 166.2° | 176.8° |
| C6 | C5 | H3 | H4 | 118.4° | 120.0° |
| C5 | C6 | H5 | H6 | 122.5° | 120.0° |
| N | C6 | C5 | N1 | 61.7° | 58.4° |
| C6 | N | C3 | C4 | 70.7° | 59.3° |
| C6 | N | C3 | C2 | 118.9° | 123.9° |
| C6 | N | C2 | C1 | 61.1° | 170.0° |
| N | C6 | C5 | H3 | 58.8° | 178.4° |
| N | C6 | C5 | H4 | 177.8° | 61.6° |
| N | C6 | H5 | H6 | 122.5° | 120.1° |
| C6 | N | C3 | H9 | 169.6° | 179.3° |
| C6 | N | C3 | H10 | 49.0° | 60.7° |
| C6 | N | C2 | H11 | 179.0° | 50.0° |
| C6 | N | C2 | H12 | 58.8° | 70.1° |
| C9 | S | C7 | N1 | 167.0° | 179.9° |
| S | C9 | C8 | H1 | 179.4° | 179.8° |
| C5 | N1 | C7 | C4 | 148.8° | 123.8° |
| C5 | N1 | C7 | S | 26.2° | 56.2° |
| C5 | N1 | C4 | C3 | 34.6° | 59.3° |
| N1 | C5 | H3 | H4 | 118.5° | 120.0° |
| N1 | C5 | C6 | H5 | 57.5° | 61.6° |
| N1 | C5 | C6 | H6 | 179.2° | 178.4° |
| C5 | N1 | C4 | H7 | 86.0° | 60.7° |
| C5 | N1 | C4 | H8 | 155.2° | 179.3° |
| C7 | N1 | C4 | C3 | 177.3° | 176.8° |
| C7 | N1 | C5 | H3 | 71.4° | 56.8° |
| C7 | N1 | C5 | H4 | 47.5° | 63.2° |
| C7 | N1 | C4 | H7 | 62.1° | 63.2° |
| C7 | N1 | C4 | H8 | 56.7° | 56.8° |
| S | C7 | N1 | C4 | 122.6° | 180.0° |
| C7 | S | C9 | H2 | 179.3° | 179.9° |
| N1 | C4 | C3 | H7 | 120.6° | 120.0° |
| N1 | C4 | C3 | H8 | 120.6° | 120.0° |
| N1 | C4 | C3 | N | 49.3° | 58.4° |
| C4 | N1 | C5 | H3 | 79.3° | 179.3° |
| C4 | N1 | C5 | H4 | 161.8° | 60.7° |
| N1 | C4 | H7 | H8 | 118.1° | 120.1° |
| N1 | C4 | C3 | H9 | 169.0° | 178.4° |
| N1 | C4 | C3 | H10 | 70.4° | 61.6° |
| C4 | C3 | N | H9 | 119.7° | 120.0° |
| C4 | C3 | N | H10 | 119.7° | 119.9° |
| C4 | C3 | N | C2 | 170.4° | 176.8° |
| C3 | C4 | H7 | H8 | 118.1° | 120.0° |
| C4 | C3 | H9 | H10 | 120.9° | 120.0° |
| C3 | N | C2 | C1 | 174.7° | 66.1° |
| C3 | N | C6 | H5 | 42.9° | 60.7° |
| C3 | N | C6 | H6 | 164.6° | 179.3° |
| N | C3 | C4 | H7 | 71.3° | 61.6° |
| N | C3 | C4 | H8 | 169.9° | 178.4° |
| N | C3 | H9 | H10 | 121.0° | 120.1° |
| C3 | N | C2 | H11 | 65.4° | 173.8° |
| C3 | N | C2 | H12 | 54.8° | 53.8° |
| O1 | C1 | C2 | N | 36.7° | 0.0° |
| O1 | C1 | C2 | O | 179.6° | 180.0° |
| O1 | C1 | O | C | 0.6° | 0.0° |
| O1 | C1 | C2 | H11 | 156.6° | 120.0° |
| O1 | C1 | C2 | H12 | 83.2° | 120.0° |
| N | C2 | C1 | H11 | 119.9° | 120.0° |
| N | C2 | C1 | H12 | 119.9° | 119.9° |
| N | C2 | C1 | O | 143.6° | 180.0° |
| C2 | N | C6 | H5 | 74.6° | 63.2° |
| C2 | N | C6 | H6 | 47.1° | 56.8° |
| C2 | N | C3 | H9 | 50.7° | 56.8° |
| C2 | N | C3 | H10 | 69.9° | 63.3° |
| N | C2 | H11 | H12 | 120.4° | 120.0° |
| C2 | C1 | O | C | 179.8° | 180.0° |
| C1 | C2 | H11 | H12 | 120.4° | 120.0° |
| O | C1 | C2 | H11 | 23.8° | 60.0° |
| O | C1 | C2 | H12 | 96.5° | 60.0° |
| C1 | O | C | H13 | 180.0° | 180.0° |
| C1 | O | C | H14 | 60.0° | 60.0° |
| C1 | O | C | H15 | 60.0° | 60.0° |
| O | C | H13 | H14 | 120.0° | 120.0° |
| O | C | H13 | H15 | 120.0° | 120.0° |
| O | C | H14 | H15 | 120.0° | 120.0° |
| H1 | C8 | C9 | H2 | 0.6° | 0.1° |
| H3 | C5 | C6 | H5 | 178.0° | 58.4° |
| H3 | C5 | C6 | H6 | 60.3° | 61.6° |
| H4 | C5 | C6 | H5 | 63.0° | 178.4° |
| H4 | C5 | C6 | H6 | 58.6° | 58.4° |
| H7 | C4 | C3 | H9 | 48.3° | 58.4° |
| H7 | C4 | C3 | H10 | 169.0° | 178.4° |
| H8 | C4 | C3 | H9 | 70.4° | 61.6° |
| H8 | C4 | C3 | H10 | 50.2° | 58.4° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
