QHB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | doub | 1.29Å | 1.31Å | Aromatic |
| N1 | C4 | sing | 1.35Å | 1.37Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C3 | sing | 1.37Å | 1.35Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C4 | 108.4° | 109.3° |
| N1 | N2 | N3 | 108.6° | 111.8° |
| N1 | C4 | C5 | 130.7° | 134.8° |
| N1 | C4 | C3 | 107.9° | 105.6° |
| N2 | N3 | C3 | 110.6° | 108.1° |
| N2 | N3 | H4 | 124.7° | 126.0° |
| C5 | C4 | C3 | 121.3° | 119.7° |
| C4 | C5 | C6 | 117.3° | 119.9° |
| C4 | C5 | H5 | 121.4° | 120.1° |
| C4 | C3 | N3 | 104.5° | 105.3° |
| C4 | C3 | C2 | 120.1° | 119.7° |
| C5 | C6 | C7 | 122.2° | 120.7° |
| C6 | C5 | H5 | 121.3° | 120.0° |
| C5 | C6 | H6 | 118.9° | 119.6° |
| N3 | C3 | C2 | 135.5° | 135.0° |
| C3 | N3 | H4 | 124.7° | 125.9° |
| C3 | C2 | C7 | 118.5° | 119.5° |
| C3 | C2 | O1 | 117.6° | 120.2° |
| C6 | C7 | C2 | 120.5° | 120.5° |
| C7 | C6 | H6 | 118.9° | 119.6° |
| C6 | C7 | H7 | 119.7° | 119.8° |
| C7 | C2 | O1 | 123.9° | 120.2° |
| C2 | C7 | H7 | 119.7° | 119.7° |
| C2 | O1 | C1 | 117.0° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C4 | C5 | 180.0° | 180.0° |
| N2 | N1 | C4 | C3 | 0.1° | 0.0° |
| N1 | N2 | N3 | C3 | 0.2° | 0.0° |
| N1 | N2 | N3 | H4 | 179.8° | 179.9° |
| C4 | N1 | N2 | N3 | 0.0° | 0.0° |
| N1 | C4 | C5 | C3 | 179.8° | 180.0° |
| N1 | C4 | C5 | C6 | 179.9° | 179.9° |
| N1 | C4 | C3 | N3 | 0.2° | 0.0° |
| N1 | C4 | C3 | C2 | 179.7° | 180.0° |
| N1 | C4 | C5 | H5 | 0.1° | 0.1° |
| N2 | N3 | C3 | C4 | 0.2° | 0.0° |
| N2 | N3 | C3 | H4 | 180.0° | 179.9° |
| N2 | N3 | C3 | C2 | 179.5° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | N3 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | C3 | N3 | C2 | 179.3° | 179.9° |
| C4 | C3 | C2 | C7 | 0.7° | 0.0° |
| C4 | C3 | C2 | O1 | 179.8° | 179.8° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | N3 | H4 | 179.8° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.2° | 0.0° |
| C5 | C6 | C7 | H7 | 179.8° | 179.7° |
| N3 | C3 | C2 | C7 | 180.0° | 179.9° |
| N3 | C3 | C2 | O1 | 1.0° | 0.3° |
| C3 | C2 | C7 | C6 | 0.6° | 0.0° |
| C3 | C2 | C7 | O1 | 179.0° | 179.8° |
| C3 | C2 | O1 | C1 | 59.3° | 179.7° |
| C3 | C2 | C7 | H7 | 179.4° | 179.7° |
| C2 | C3 | N3 | H4 | 0.4° | 0.1° |
| C6 | C7 | C2 | H7 | 180.0° | 179.7° |
| C6 | C7 | C2 | O1 | 179.6° | 179.8° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C7 | C2 | O1 | C1 | 119.8° | 0.0° |
| C2 | C7 | C6 | H6 | 179.8° | 180.0° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 180.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C7 | H7 | 0.4° | 0.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.1° |
| O1 | C1 | H1 | H3 | 120.0° | 119.9° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| H6 | C6 | C7 | H7 | 0.2° | 0.3° |
