WQJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.40Å | 1.36Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C4 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | C5 | sing | 1.43Å | 1.43Å | |
| C8 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 119.9° | 120.6° |
| N1 | C1 | C8 | 121.6° | 120.6° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.4° | 119.9° |
| C1 | C2 | C3 | 119.3° | 118.6° |
| C2 | C1 | C8 | 118.5° | 118.8° |
| C1 | C2 | H10 | 120.3° | 120.7° |
| C2 | C3 | C4 | 121.2° | 118.8° |
| C2 | C3 | C7 | 118.4° | 119.4° |
| C3 | C2 | H10 | 120.4° | 120.7° |
| C3 | C4 | O1 | 110.7° | 110.2° |
| C4 | C3 | C7 | 120.4° | 121.8° |
| C3 | C4 | H3 | 109.1° | 109.3° |
| C3 | C4 | H4 | 109.1° | 109.4° |
| C4 | O1 | C5 | 111.2° | 113.1° |
| O1 | C4 | H3 | 109.2° | 109.3° |
| O1 | C4 | H4 | 109.2° | 109.3° |
| C1 | C8 | N2 | 122.6° | 120.6° |
| C1 | C8 | H9 | 118.7° | 119.7° |
| C3 | C7 | N2 | 123.1° | 120.4° |
| C3 | C7 | C6 | 120.6° | 121.0° |
| O1 | C5 | C6 | 110.3° | 108.5° |
| O1 | C5 | H5 | 109.3° | 109.7° |
| O1 | C5 | H6 | 109.3° | 109.7° |
| C8 | N2 | C7 | 117.9° | 122.2° |
| N2 | C8 | H9 | 118.7° | 119.7° |
| N2 | C7 | C6 | 116.2° | 118.5° |
| C7 | C6 | C5 | 111.0° | 109.8° |
| C7 | C6 | H7 | 109.1° | 109.4° |
| C7 | C6 | H8 | 109.1° | 109.4° |
| C6 | C5 | H5 | 109.3° | 109.7° |
| C6 | C5 | H6 | 109.3° | 109.6° |
| C5 | C6 | H7 | 109.1° | 109.5° |
| C5 | C6 | H8 | 109.1° | 109.4° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H3 | C4 | H4 | 109.5° | 109.2° |
| H5 | C5 | H6 | 109.4° | 109.6° |
| H7 | C6 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C8 | 179.3° | 180.0° |
| N1 | C1 | C2 | C3 | 176.9° | 180.0° |
| N1 | C1 | C8 | N2 | 175.2° | 179.9° |
| C1 | N1 | H1 | H2 | 120.0° | 179.8° |
| N1 | C1 | C8 | H9 | 4.8° | 0.2° |
| N1 | C1 | C2 | H10 | 3.1° | 0.0° |
| C1 | C2 | C3 | H10 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 179.1° | 179.8° |
| C1 | C2 | C3 | C7 | 2.3° | 0.2° |
| C2 | C1 | C8 | N2 | 4.1° | 0.1° |
| C2 | C1 | N1 | H1 | 180.0° | 180.0° |
| C2 | C1 | N1 | H2 | 60.0° | 0.3° |
| C2 | C1 | C8 | H9 | 175.9° | 179.9° |
| C2 | C3 | C4 | C7 | 178.6° | 179.9° |
| C2 | C3 | C4 | O1 | 160.3° | 164.3° |
| C3 | C2 | C1 | C8 | 2.4° | 0.0° |
| C2 | C3 | C7 | N2 | 3.8° | 0.2° |
| C2 | C3 | C7 | C6 | 179.5° | 179.6° |
| C2 | C3 | C4 | H3 | 79.5° | 75.5° |
| C2 | C3 | C4 | H4 | 40.1° | 44.1° |
| C3 | C4 | O1 | H3 | 120.2° | 120.2° |
| C3 | C4 | O1 | H4 | 120.2° | 120.2° |
| C3 | C4 | O1 | C5 | 55.7° | 51.4° |
| C4 | C3 | C7 | N2 | 177.6° | 179.7° |
| C4 | C3 | C7 | C6 | 0.9° | 0.5° |
| C3 | C4 | H3 | H4 | 119.4° | 119.7° |
| C4 | C3 | C2 | H10 | 0.9° | 0.2° |
| O1 | C4 | C3 | C7 | 21.1° | 15.8° |
| C4 | O1 | C5 | C6 | 70.3° | 70.6° |
| O1 | C4 | H3 | H4 | 119.5° | 119.6° |
| C4 | O1 | C5 | H5 | 49.8° | 169.6° |
| C4 | O1 | C5 | H6 | 169.6° | 49.1° |
| C1 | C8 | N2 | H9 | 180.0° | 180.0° |
| C1 | C8 | N2 | C7 | 5.4° | 0.0° |
| C8 | C1 | N1 | H1 | 0.7° | 0.1° |
| C8 | C1 | N1 | H2 | 119.3° | 179.7° |
| C8 | C1 | C2 | H10 | 177.6° | 180.0° |
| C3 | C7 | N2 | C8 | 5.3° | 0.2° |
| C3 | C7 | N2 | C6 | 176.8° | 179.8° |
| C3 | C7 | C6 | C5 | 12.8° | 17.2° |
| C7 | C3 | C4 | H3 | 99.1° | 104.4° |
| C7 | C3 | C4 | H4 | 141.3° | 136.0° |
| C3 | C7 | C6 | H7 | 107.4° | 137.4° |
| C3 | C7 | C6 | H8 | 133.0° | 102.8° |
| C7 | C3 | C2 | H10 | 177.8° | 179.8° |
| O1 | C5 | C6 | C7 | 45.7° | 49.5° |
| O1 | C5 | C6 | H5 | 120.1° | 119.8° |
| O1 | C5 | C6 | H6 | 120.2° | 119.9° |
| C5 | O1 | C4 | H3 | 64.5° | 68.8° |
| C5 | O1 | C4 | H4 | 175.8° | 171.7° |
| O1 | C5 | H5 | H6 | 119.6° | 120.5° |
| O1 | C5 | C6 | H7 | 74.5° | 169.6° |
| O1 | C5 | C6 | H8 | 165.9° | 70.6° |
| C8 | N2 | C7 | C6 | 177.9° | 179.7° |
| N2 | C7 | C6 | C5 | 170.3° | 162.9° |
| N2 | C7 | C6 | H7 | 69.5° | 42.8° |
| N2 | C7 | C6 | H8 | 50.1° | 77.0° |
| C7 | N2 | C8 | H9 | 174.6° | 180.0° |
| C7 | C6 | C5 | H7 | 120.2° | 120.1° |
| C7 | C6 | C5 | H8 | 120.2° | 120.0° |
| C7 | C6 | C5 | H5 | 74.4° | 169.3° |
| C7 | C6 | C5 | H6 | 165.8° | 70.4° |
| C7 | C6 | H7 | H8 | 119.3° | 119.8° |
| C6 | C5 | H5 | H6 | 119.6° | 120.4° |
| C5 | C6 | H7 | H8 | 119.3° | 119.9° |
| H5 | C5 | C6 | H7 | 165.3° | 70.6° |
| H5 | C5 | C6 | H8 | 45.8° | 49.2° |
| H6 | C5 | C6 | H7 | 45.6° | 49.7° |
| H6 | C5 | C6 | H8 | 73.9° | 169.6° |
