WQ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | O1 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C6 | C7 | 123.9° | 120.7° |
| C6 | N1 | C5 | 117.3° | 121.8° |
| N1 | C6 | H4 | 118.1° | 119.6° |
| C6 | C7 | C2 | 118.8° | 119.2° |
| C7 | C6 | H4 | 118.0° | 119.6° |
| C6 | C7 | H5 | 120.6° | 120.4° |
| N1 | C5 | C3 | 123.3° | 120.7° |
| N1 | C5 | H3 | 118.4° | 119.6° |
| C7 | C2 | C3 | 118.3° | 118.4° |
| C7 | C2 | C1 | 120.3° | 120.8° |
| C2 | C7 | H5 | 120.6° | 120.4° |
| C5 | C3 | C2 | 118.3° | 119.2° |
| C5 | C3 | C4 | 119.7° | 120.4° |
| C3 | C5 | H3 | 118.4° | 119.6° |
| C3 | C2 | C1 | 121.4° | 120.8° |
| C2 | C3 | C4 | 121.6° | 120.4° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | C1 | H8 | 109.4° | 109.4° |
| C3 | C4 | O1 | 111.6° | 109.5° |
| C3 | C4 | H1 | 109.0° | 109.4° |
| C3 | C4 | H2 | 108.9° | 109.5° |
| O1 | C4 | H1 | 108.9° | 109.4° |
| O1 | C4 | H2 | 109.0° | 109.5° |
| C4 | O1 | H9 | 109.5° | 114.1° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H6 | C1 | H7 | 109.4° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | C7 | H4 | 180.0° | 179.9° |
| N1 | C6 | C7 | C2 | 1.6° | 0.1° |
| C6 | N1 | C5 | C3 | 4.7° | 0.0° |
| C6 | N1 | C5 | H3 | 175.3° | 180.0° |
| N1 | C6 | C7 | H5 | 178.4° | 179.9° |
| C7 | C6 | N1 | C5 | 4.7° | 0.0° |
| C6 | C7 | C2 | H5 | 180.0° | 180.0° |
| C6 | C7 | C2 | C3 | 1.6° | 0.0° |
| C6 | C7 | C2 | C1 | 176.3° | 180.0° |
| N1 | C5 | C3 | H3 | 180.0° | 179.9° |
| N1 | C5 | C3 | C2 | 1.7° | 0.1° |
| N1 | C5 | C3 | C4 | 171.4° | 179.9° |
| C5 | N1 | C6 | H4 | 175.3° | 180.0° |
| C7 | C2 | C3 | C5 | 1.6° | 0.0° |
| C7 | C2 | C3 | C1 | 177.8° | 180.0° |
| C7 | C2 | C3 | C4 | 174.4° | 180.0° |
| C2 | C7 | C6 | H4 | 178.4° | 180.0° |
| C7 | C2 | C1 | H6 | 88.9° | 90.0° |
| C7 | C2 | C1 | H7 | 151.1° | 150.0° |
| C7 | C2 | C1 | H8 | 31.1° | 30.0° |
| C5 | C3 | C2 | C4 | 172.9° | 180.0° |
| C5 | C3 | C2 | C1 | 176.3° | 180.0° |
| C5 | C3 | C4 | O1 | 93.0° | 0.0° |
| C5 | C3 | C4 | H1 | 27.3° | 120.0° |
| C5 | C3 | C4 | H2 | 146.7° | 120.0° |
| C2 | C3 | C4 | O1 | 79.8° | 180.0° |
| C2 | C3 | C4 | H1 | 159.9° | 60.0° |
| C2 | C3 | C4 | H2 | 40.5° | 60.0° |
| C2 | C3 | C5 | H3 | 178.3° | 180.0° |
| C3 | C2 | C7 | H5 | 178.4° | 180.0° |
| C3 | C2 | C1 | H6 | 88.9° | 90.0° |
| C3 | C2 | C1 | H7 | 31.1° | 30.0° |
| C3 | C2 | C1 | H8 | 151.1° | 150.0° |
| C1 | C2 | C3 | C4 | 3.4° | 0.0° |
| C1 | C2 | C7 | H5 | 3.8° | 0.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 119.9° |
| C3 | C4 | O1 | H1 | 120.3° | 120.0° |
| C3 | C4 | O1 | H2 | 120.3° | 120.1° |
| C3 | C4 | H1 | H2 | 119.0° | 120.0° |
| C4 | C3 | C5 | H3 | 8.6° | 0.0° |
| C3 | C4 | O1 | H9 | 180.0° | 180.0° |
| O1 | C4 | H1 | H2 | 119.1° | 120.0° |
| H1 | C4 | O1 | H9 | 59.7° | 60.0° |
| H2 | C4 | O1 | H9 | 59.7° | 60.0° |
| H4 | C6 | C7 | H5 | 1.6° | 0.0° |
| H6 | C1 | H7 | H8 | 120.0° | 120.1° |
