WQG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C4 | sing | 1.47Å | 1.46Å | |
| C1 | N1 | sing | 1.35Å | 1.38Å | |
| C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.41Å | 1.42Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.35Å | |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | N2 | sing | 1.36Å | 1.40Å | |
| C2 | N2 | doub | 1.30Å | 1.29Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C4 | 123.8° | 121.3° |
| O1 | C1 | N1 | 120.0° | 121.3° |
| C6 | C5 | C4 | 119.0° | 119.5° |
| C5 | C6 | C7 | 120.0° | 120.6° |
| C6 | C5 | H2 | 120.5° | 120.3° |
| C5 | C6 | H3 | 120.0° | 119.7° |
| C5 | C4 | C1 | 122.0° | 121.9° |
| C5 | C4 | C3 | 120.5° | 120.1° |
| C4 | C5 | H2 | 120.5° | 120.3° |
| C4 | C1 | N1 | 116.1° | 117.4° |
| C1 | C4 | C3 | 117.4° | 118.0° |
| C1 | N1 | C2 | 122.4° | 120.6° |
| C1 | N1 | H1 | 118.8° | 119.7° |
| C6 | C7 | C8 | 121.5° | 120.8° |
| C7 | C6 | H3 | 120.0° | 119.8° |
| C6 | C7 | H4 | 119.3° | 119.6° |
| C4 | C3 | C8 | 118.6° | 119.3° |
| C4 | C3 | N2 | 121.3° | 119.0° |
| N1 | C2 | N2 | 124.2° | 123.4° |
| C2 | N1 | H1 | 118.8° | 119.7° |
| N1 | C2 | H6 | 117.9° | 118.3° |
| C7 | C8 | C3 | 120.1° | 119.7° |
| C8 | C7 | H4 | 119.3° | 119.6° |
| C7 | C8 | H5 | 119.9° | 120.2° |
| C8 | C3 | N2 | 120.0° | 121.6° |
| C3 | C8 | H5 | 120.0° | 120.2° |
| C3 | N2 | C2 | 118.5° | 121.6° |
| N2 | C2 | H6 | 117.9° | 118.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C4 | C5 | 5.5° | 0.5° |
| O1 | C1 | C4 | N1 | 176.0° | 180.0° |
| O1 | C1 | C4 | C3 | 175.9° | 179.5° |
| O1 | C1 | N1 | C2 | 176.1° | 180.0° |
| O1 | C1 | N1 | H1 | 3.9° | 0.2° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C1 | 178.8° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 2.7° | 0.0° |
| C5 | C6 | C7 | C8 | 4.0° | 0.0° |
| C5 | C6 | C7 | H4 | 176.1° | 180.0° |
| C5 | C4 | C1 | C3 | 178.5° | 180.0° |
| C5 | C4 | C1 | N1 | 178.5° | 179.5° |
| C4 | C5 | C6 | C7 | 0.6° | 0.0° |
| C5 | C4 | C3 | C8 | 0.4° | 0.0° |
| C5 | C4 | C3 | N2 | 178.5° | 179.3° |
| C4 | C5 | C6 | H3 | 179.4° | 180.0° |
| C4 | C1 | N1 | C2 | 0.1° | 0.0° |
| C1 | C4 | C3 | C8 | 179.0° | 180.0° |
| C1 | C4 | C3 | N2 | 0.1° | 0.7° |
| C4 | C1 | N1 | H1 | 179.9° | 179.8° |
| C1 | C4 | C5 | H2 | 1.2° | 0.0° |
| N1 | C1 | C4 | C3 | 0.1° | 0.5° |
| C1 | N1 | C2 | H1 | 180.0° | 179.8° |
| C1 | N1 | C2 | N2 | 0.1° | 0.2° |
| C1 | N1 | C2 | H6 | 179.9° | 179.8° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C6 | C7 | C8 | C3 | 6.3° | 0.0° |
| C7 | C6 | C5 | H2 | 179.4° | 180.0° |
| C6 | C7 | C8 | H5 | 173.6° | 179.9° |
| C4 | C3 | C8 | C7 | 4.1° | 0.0° |
| C4 | C3 | C8 | N2 | 178.9° | 179.2° |
| C4 | C3 | N2 | C2 | 0.1° | 0.5° |
| C3 | C4 | C5 | H2 | 177.3° | 180.0° |
| C4 | C3 | C8 | H5 | 175.9° | 180.0° |
| N1 | C2 | N2 | C3 | 0.2° | 0.0° |
| N1 | C2 | N2 | H6 | 180.0° | 180.0° |
| C7 | C8 | C3 | H5 | 180.0° | 179.9° |
| C7 | C8 | C3 | N2 | 177.0° | 179.3° |
| C8 | C7 | C6 | H3 | 176.1° | 180.0° |
| C8 | C3 | N2 | C2 | 179.0° | 179.7° |
| C3 | C8 | C7 | H4 | 173.7° | 180.0° |
| N2 | C3 | C8 | H5 | 3.0° | 0.8° |
| C3 | N2 | C2 | H6 | 179.8° | 180.0° |
| N2 | C2 | N1 | H1 | 179.9° | 180.0° |
| H1 | N1 | C2 | H6 | 0.1° | 0.0° |
| H2 | C5 | C6 | H3 | 0.6° | 0.1° |
| H3 | C6 | C7 | H4 | 3.9° | 0.1° |
| H4 | C7 | C8 | H5 | 6.3° | 0.0° |
