QHN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.42Å | |
| C5 | C4 | sing | 1.53Å | 1.49Å | |
| C5 | C6 | sing | 1.53Å | 1.48Å | |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N1 | C3 | sing | 1.35Å | 1.35Å | Aromatic |
| N2 | C7 | doub | 1.30Å | 1.32Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.46Å | |
| C4 | C6 | sing | 1.53Å | 1.49Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.41Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.44Å | |
| C1 | O1 | doub | 1.22Å | 1.20Å | |
| C1 | O2 | sing | 1.35Å | 1.19Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 119.5° | 120.1° |
| C11 | C12 | C13 | 120.7° | 120.0° |
| C12 | C11 | H9 | 120.2° | 119.9° |
| C11 | C12 | H10 | 119.7° | 120.0° |
| C11 | C10 | C9 | 120.6° | 120.0° |
| C11 | C10 | H8 | 119.7° | 120.0° |
| C10 | C11 | H9 | 120.2° | 119.9° |
| C12 | C13 | C8 | 119.5° | 120.0° |
| C13 | C12 | H10 | 119.7° | 120.0° |
| C12 | C13 | H11 | 120.3° | 120.0° |
| C10 | C9 | C8 | 119.3° | 120.0° |
| C9 | C10 | H8 | 119.7° | 120.0° |
| C10 | C9 | H7 | 120.4° | 120.0° |
| C13 | C8 | C9 | 120.5° | 119.8° |
| C13 | C8 | N1 | 119.3° | 120.1° |
| C8 | C13 | H11 | 120.3° | 120.0° |
| C9 | C8 | N1 | 120.2° | 120.1° |
| C8 | C9 | H7 | 120.4° | 120.0° |
| C8 | N1 | N2 | 118.9° | 125.7° |
| C8 | N1 | C3 | 131.2° | 125.7° |
| C4 | C5 | C6 | 60.4° | 60.0° |
| C5 | C4 | C3 | 119.3° | 117.5° |
| C5 | C4 | C6 | 59.2° | 60.0° |
| C5 | C4 | H1 | 115.6° | 117.5° |
| C4 | C5 | H3 | 119.9° | 117.6° |
| C4 | C5 | H2 | 119.9° | 117.5° |
| C5 | C6 | C4 | 60.5° | 60.0° |
| C6 | C5 | H3 | 119.9° | 117.5° |
| C6 | C5 | H2 | 120.0° | 117.5° |
| C5 | C6 | H5 | 119.9° | 117.5° |
| C5 | C6 | H4 | 119.9° | 117.5° |
| N2 | N1 | C3 | 109.7° | 108.5° |
| N1 | N2 | C7 | 106.4° | 108.9° |
| N1 | C3 | C4 | 123.6° | 126.4° |
| N1 | C3 | C2 | 106.8° | 107.3° |
| N2 | C7 | C2 | 111.4° | 108.1° |
| N2 | C7 | H6 | 124.3° | 125.9° |
| C3 | C4 | C6 | 118.8° | 117.5° |
| C4 | C3 | C2 | 129.5° | 126.3° |
| C3 | C4 | H1 | 116.2° | 115.6° |
| C6 | C4 | H1 | 115.6° | 117.5° |
| C4 | C6 | H5 | 119.9° | 117.4° |
| C4 | C6 | H4 | 119.9° | 117.5° |
| C3 | C2 | C7 | 105.6° | 107.2° |
| C3 | C2 | C1 | 126.8° | 126.4° |
| C7 | C2 | C1 | 127.6° | 126.4° |
| C2 | C7 | H6 | 124.3° | 126.0° |
| C2 | C1 | O1 | 118.6° | 120.0° |
| C2 | C1 | O2 | 121.2° | 120.0° |
| O1 | C1 | O2 | 120.2° | 120.0° |
| C1 | O2 | H12 | 109.5° | 117.0° |
| H3 | C5 | H2 | 109.5° | 115.5° |
| H5 | C6 | H4 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.4° | 0.0° |
| C11 | C12 | C13 | C8 | 0.2° | 0.1° |
| C12 | C11 | C10 | H8 | 179.6° | 179.8° |
| C11 | C12 | C13 | H11 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C11 | C10 | C9 | H8 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 0.7° | 0.0° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | H7 | 179.3° | 179.7° |
| C12 | C13 | C8 | H11 | 180.0° | 179.9° |
| C12 | C13 | C8 | C9 | 0.1° | 0.1° |
| C12 | C13 | C8 | N1 | 179.2° | 180.0° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 0.6° | 0.0° |
| C10 | C9 | C8 | H7 | 180.0° | 179.7° |
| C10 | C9 | C8 | N1 | 178.7° | 179.9° |
| C9 | C10 | C11 | H9 | 179.6° | 180.0° |
| C13 | C8 | C9 | N1 | 179.3° | 179.9° |
| C13 | C8 | N1 | N2 | 57.0° | 35.0° |
| C13 | C8 | N1 | C3 | 128.3° | 145.0° |
| C8 | C13 | C12 | H10 | 179.8° | 179.9° |
| C13 | C8 | C9 | H7 | 179.4° | 179.7° |
| C9 | C8 | N1 | N2 | 122.3° | 145.0° |
| C9 | C8 | N1 | C3 | 52.4° | 35.0° |
| C8 | C9 | C10 | H8 | 179.3° | 179.8° |
| C9 | C8 | C13 | H11 | 179.8° | 179.9° |
| C8 | N1 | N2 | C3 | 175.8° | 180.0° |
| C8 | N1 | N2 | C7 | 177.3° | 180.0° |
| C8 | N1 | C3 | C4 | 5.1° | 0.1° |
| C8 | N1 | C3 | C2 | 178.2° | 179.9° |
| N1 | C8 | C13 | H11 | 0.9° | 0.1° |
| N1 | C8 | C9 | H7 | 1.3° | 0.3° |
| C4 | C5 | C6 | H3 | 109.6° | 107.6° |
| C4 | C5 | C6 | H2 | 109.6° | 107.5° |
| C5 | C4 | C3 | N1 | 43.6° | 48.2° |
| C5 | C4 | C3 | C6 | 68.8° | 68.6° |
| C5 | C4 | C3 | H1 | 146.0° | 145.7° |
| C5 | C4 | C6 | H1 | 105.8° | 107.5° |
| C5 | C4 | C3 | C2 | 132.3° | 131.8° |
| C4 | C5 | H3 | H2 | 144.5° | 145.7° |
| C4 | C5 | C6 | H5 | 109.6° | 107.4° |
| C4 | C5 | C6 | H4 | 109.6° | 107.4° |
| C6 | C5 | H3 | H2 | 144.5° | 145.6° |
| C5 | C6 | H5 | H4 | 144.5° | 145.8° |
| N2 | N1 | C3 | C4 | 179.8° | 179.9° |
| N2 | N1 | C3 | C2 | 3.1° | 0.1° |
| N1 | N2 | C7 | C2 | 0.8° | 0.1° |
| N1 | N2 | C7 | H6 | 179.3° | 179.8° |
| C3 | N1 | N2 | C7 | 1.5° | 0.0° |
| N1 | C3 | C4 | C2 | 175.9° | 180.0° |
| N1 | C3 | C4 | C6 | 112.4° | 116.8° |
| N1 | C3 | C2 | C7 | 3.4° | 0.2° |
| N1 | C3 | C2 | C1 | 179.8° | 180.0° |
| N1 | C3 | C4 | H1 | 102.4° | 97.5° |
| N2 | C7 | C2 | C3 | 2.7° | 0.2° |
| N2 | C7 | C2 | H6 | 180.0° | 179.9° |
| N2 | C7 | C2 | C1 | 179.4° | 180.0° |
| C3 | C4 | C6 | H1 | 145.4° | 145.0° |
| C4 | C3 | C2 | C7 | 179.9° | 179.8° |
| C4 | C3 | C2 | C1 | 3.3° | 0.0° |
| C3 | C4 | C5 | H3 | 1.6° | 0.0° |
| C3 | C4 | C5 | H2 | 142.4° | 145.0° |
| C3 | C4 | C6 | H5 | 0.8° | 145.0° |
| C3 | C4 | C6 | H4 | 141.6° | 0.1° |
| C6 | C4 | C3 | C2 | 63.6° | 63.2° |
| C4 | C6 | H5 | H4 | 144.5° | 145.6° |
| C3 | C2 | C7 | C1 | 176.7° | 179.8° |
| C3 | C2 | C1 | O1 | 26.5° | 5.7° |
| C3 | C2 | C1 | O2 | 152.3° | 174.6° |
| C2 | C3 | C4 | H1 | 81.6° | 82.5° |
| C3 | C2 | C7 | H6 | 177.4° | 179.7° |
| C7 | C2 | C1 | O1 | 149.6° | 174.6° |
| C7 | C2 | C1 | O2 | 31.6° | 5.2° |
| C2 | C1 | O1 | O2 | 178.9° | 179.7° |
| C1 | C2 | C7 | H6 | 0.6° | 0.0° |
| C2 | C1 | O2 | H12 | 178.8° | 179.8° |
| O1 | C1 | O2 | H12 | 0.0° | 0.0° |
| H8 | C10 | C11 | H9 | 0.4° | 0.3° |
| H8 | C10 | C9 | H7 | 0.7° | 0.1° |
| H9 | C11 | C12 | H10 | 0.0° | 0.0° |
| H10 | C12 | C13 | H11 | 0.1° | 0.1° |
| H1 | C4 | C5 | H3 | 144.6° | 145.1° |
| H1 | C4 | C5 | H2 | 3.8° | 0.0° |
| H1 | C4 | C6 | H5 | 144.6° | 0.0° |
| H1 | C4 | C6 | H4 | 3.8° | 145.0° |
| H3 | C5 | C6 | H5 | 0.0° | 145.0° |
| H3 | C5 | C6 | H4 | 140.9° | 0.1° |
| H2 | C5 | C6 | H5 | 140.9° | 0.1° |
| H2 | C5 | C6 | H4 | 0.0° | 145.0° |
