WXC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.38Å | 1.37Å | |
| N3 | C1 | doub | 1.33Å | 1.39Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.47Å | |
| C5 | C4 | sing | 1.50Å | 1.51Å | |
| C1 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| N2 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.47Å | 1.49Å | |
| C7 | C8 | sing | 1.52Å | 1.50Å | |
| C8 | O1 | doub | 1.21Å | 1.22Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N3 | 117.7° | 118.8° |
| N1 | C1 | N2 | 118.0° | 118.8° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | N3 | C4 | 117.2° | 120.8° |
| N3 | C1 | N2 | 124.3° | 122.3° |
| N3 | C4 | C5 | 117.3° | 119.9° |
| N3 | C4 | C3 | 120.3° | 118.6° |
| C5 | C6 | C7 | 114.3° | 109.5° |
| C6 | C5 | C4 | 110.3° | 111.2° |
| C6 | C5 | H5 | 109.3° | 109.2° |
| C6 | C5 | H4 | 109.2° | 109.1° |
| C5 | C6 | H6 | 108.3° | 109.5° |
| C5 | C6 | H7 | 108.2° | 109.5° |
| C6 | C7 | C8 | 113.1° | 107.4° |
| C7 | C6 | H6 | 108.3° | 109.5° |
| C7 | C6 | H7 | 108.3° | 109.5° |
| C6 | C7 | H8 | 108.6° | 109.9° |
| C6 | C7 | H9 | 108.5° | 109.9° |
| C5 | C4 | C3 | 122.1° | 121.6° |
| C4 | C5 | H5 | 109.2° | 109.2° |
| C4 | C5 | H4 | 109.3° | 109.1° |
| C1 | N2 | C2 | 117.0° | 120.7° |
| C4 | C3 | C2 | 118.9° | 119.0° |
| C4 | C3 | C8 | 120.9° | 120.4° |
| N2 | C2 | C3 | 121.5° | 118.6° |
| N2 | C2 | H3 | 119.2° | 120.7° |
| C2 | C3 | C8 | 119.5° | 120.6° |
| C3 | C2 | H3 | 119.3° | 120.7° |
| C3 | C8 | C7 | 117.1° | 117.5° |
| C3 | C8 | O1 | 121.8° | 121.3° |
| C7 | C8 | O1 | 121.1° | 121.2° |
| C8 | C7 | H8 | 108.6° | 109.8° |
| C8 | C7 | H9 | 108.5° | 109.9° |
| H5 | C5 | H4 | 109.5° | 109.1° |
| H6 | C6 | H7 | 109.4° | 109.4° |
| H8 | C7 | H9 | 109.5° | 109.9° |
| H1 | N1 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N3 | N2 | 179.5° | 179.9° |
| N1 | C1 | N3 | C4 | 176.3° | 180.0° |
| N1 | C1 | N2 | C2 | 173.6° | 179.7° |
| C1 | N1 | H1 | H2 | 120.0° | 180.0° |
| C1 | N3 | C4 | C5 | 178.2° | 179.5° |
| C1 | N3 | C4 | C3 | 3.7° | 0.2° |
| N3 | C1 | N2 | C2 | 5.9° | 0.2° |
| N3 | C1 | N1 | H1 | 0.0° | 0.0° |
| N3 | C1 | N1 | H2 | 120.0° | 179.9° |
| N3 | C4 | C5 | C6 | 158.7° | 157.8° |
| N3 | C4 | C5 | C3 | 174.4° | 179.7° |
| C4 | N3 | C1 | N2 | 3.2° | 0.1° |
| N3 | C4 | C3 | C2 | 7.1° | 0.0° |
| N3 | C4 | C3 | C8 | 177.1° | 179.6° |
| N3 | C4 | C5 | H5 | 81.2° | 81.7° |
| N3 | C4 | C5 | H4 | 38.6° | 37.4° |
| C5 | C6 | C7 | H6 | 120.7° | 120.0° |
| C5 | C6 | C7 | H7 | 120.7° | 120.0° |
| C6 | C5 | C4 | H5 | 120.1° | 120.5° |
| C6 | C5 | C4 | H4 | 120.1° | 120.4° |
| C6 | C5 | C4 | C3 | 26.9° | 22.5° |
| C5 | C6 | C7 | C8 | 52.7° | 63.9° |
| C6 | C5 | H5 | H4 | 119.6° | 119.1° |
| C5 | C6 | H6 | H7 | 117.8° | 120.0° |
| C5 | C6 | C7 | H8 | 173.3° | 55.5° |
| C5 | C6 | C7 | H9 | 67.8° | 176.6° |
| C7 | C6 | C5 | C4 | 49.1° | 54.4° |
| C6 | C7 | C8 | C3 | 32.2° | 42.6° |
| C6 | C7 | C8 | H8 | 120.6° | 119.5° |
| C6 | C7 | C8 | H9 | 120.5° | 119.5° |
| C6 | C7 | C8 | O1 | 147.5° | 137.5° |
| C7 | C6 | C5 | H5 | 71.0° | 66.1° |
| C7 | C6 | C5 | H4 | 169.2° | 174.8° |
| C7 | C6 | H6 | H7 | 117.8° | 120.0° |
| C6 | C7 | H8 | H9 | 118.3° | 121.0° |
| C5 | C4 | C3 | C2 | 178.6° | 179.6° |
| C5 | C4 | C3 | C8 | 8.6° | 0.7° |
| C4 | C5 | H5 | H4 | 119.6° | 119.2° |
| C4 | C5 | C6 | H6 | 71.7° | 174.4° |
| C4 | C5 | C6 | H7 | 169.8° | 65.7° |
| C1 | N2 | C2 | C3 | 9.3° | 0.3° |
| N2 | C1 | N1 | H1 | 179.6° | 180.0° |
| N2 | C1 | N1 | H2 | 59.6° | 0.0° |
| C1 | N2 | C2 | H3 | 170.7° | 180.0° |
| C4 | C3 | C2 | N2 | 10.1° | 0.2° |
| C4 | C3 | C2 | C8 | 170.2° | 179.7° |
| C4 | C3 | C8 | C7 | 10.3° | 11.6° |
| C4 | C3 | C8 | O1 | 169.4° | 168.5° |
| C3 | C4 | C5 | H5 | 93.2° | 98.0° |
| C3 | C4 | C5 | H4 | 147.0° | 142.9° |
| C4 | C3 | C2 | H3 | 169.9° | 179.9° |
| N2 | C2 | C3 | H3 | 180.0° | 179.7° |
| N2 | C2 | C3 | C8 | 179.7° | 179.9° |
| C2 | C3 | C8 | C7 | 179.7° | 168.7° |
| C2 | C3 | C8 | O1 | 0.6° | 11.2° |
| C3 | C8 | C7 | O1 | 179.7° | 179.9° |
| C3 | C8 | C7 | H8 | 152.8° | 76.9° |
| C3 | C8 | C7 | H9 | 88.3° | 162.1° |
| C8 | C3 | C2 | H3 | 0.3° | 0.4° |
| C8 | C7 | C6 | H6 | 68.0° | 176.0° |
| C8 | C7 | C6 | H7 | 173.4° | 56.1° |
| C8 | C7 | H8 | H9 | 118.3° | 121.0° |
| O1 | C8 | C7 | H8 | 26.9° | 103.0° |
| O1 | C8 | C7 | H9 | 92.0° | 18.0° |
| H5 | C5 | C6 | H6 | 168.2° | 53.9° |
| H5 | C5 | C6 | H7 | 49.7° | 173.8° |
| H4 | C5 | C6 | H6 | 48.5° | 65.2° |
| H4 | C5 | C6 | H7 | 70.0° | 54.7° |
| H6 | C6 | C7 | H8 | 52.6° | 64.5° |
| H6 | C6 | C7 | H9 | 171.5° | 56.6° |
| H7 | C6 | C7 | H8 | 66.0° | 175.5° |
| H7 | C6 | C7 | H9 | 52.9° | 63.4° |
