QYH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| N3 | C11 | sing | 1.38Å | 1.33Å | |
| N4 | C11 | doub | 1.32Å | 1.36Å | Aromatic |
| N4 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.50Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C10 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N1 | sing | 1.39Å | 1.34Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 118.9° | 117.1° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| C4 | C3 | C2 | 119.7° | 120.1° |
| C3 | C4 | C5 | 122.2° | 119.9° |
| C4 | C3 | H6 | 120.2° | 120.0° |
| C3 | C4 | H9 | 118.9° | 120.0° |
| C3 | C2 | O1 | 126.4° | 119.9° |
| C3 | C2 | C7 | 119.6° | 120.1° |
| C2 | C3 | H6 | 120.2° | 120.0° |
| C4 | C5 | C8 | 122.5° | 120.0° |
| C4 | C5 | C6 | 116.5° | 119.9° |
| C5 | C4 | H9 | 118.9° | 120.0° |
| O1 | C2 | C7 | 113.9° | 120.0° |
| C2 | C7 | C6 | 119.9° | 120.1° |
| C2 | C7 | H11 | 120.0° | 120.0° |
| N3 | C11 | N4 | 118.1° | 119.1° |
| N3 | C11 | N2 | 116.1° | 119.1° |
| C11 | N3 | H7 | 109.5° | 120.0° |
| C11 | N3 | H8 | 109.5° | 120.0° |
| C11 | N4 | C8 | 117.3° | 120.8° |
| N4 | C11 | N2 | 125.8° | 121.8° |
| N4 | C8 | C5 | 116.9° | 120.5° |
| N4 | C8 | C9 | 120.1° | 119.1° |
| C8 | C5 | C6 | 121.1° | 120.1° |
| C5 | C8 | C9 | 123.1° | 120.4° |
| C5 | C6 | C7 | 122.1° | 119.9° |
| C5 | C6 | H10 | 119.0° | 120.0° |
| C11 | N2 | C10 | 117.2° | 120.9° |
| C7 | C6 | H10 | 118.9° | 120.0° |
| C6 | C7 | H11 | 120.0° | 119.9° |
| C8 | C9 | C10 | 118.9° | 118.4° |
| C8 | C9 | H12 | 120.5° | 120.8° |
| N2 | C10 | C9 | 120.6° | 119.1° |
| N2 | C10 | N1 | 115.2° | 120.4° |
| C9 | C10 | N1 | 124.1° | 120.5° |
| C10 | C9 | H12 | 120.6° | 120.8° |
| C10 | N1 | H4 | 109.5° | 120.0° |
| C10 | N1 | H5 | 109.5° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | N1 | H5 | 109.4° | 120.1° |
| H7 | N3 | H8 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 32.7° | 0.4° |
| C1 | O1 | C2 | C7 | 149.0° | 180.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C4 | C3 | C2 | H6 | 180.0° | 179.9° |
| C3 | C4 | C5 | H9 | 180.0° | 180.0° |
| C4 | C3 | C2 | O1 | 178.1° | 180.0° |
| C4 | C3 | C2 | C7 | 0.1° | 0.3° |
| C3 | C4 | C5 | C8 | 178.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.0° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C3 | C2 | O1 | C7 | 178.3° | 179.7° |
| C3 | C2 | C7 | C6 | 1.1° | 0.6° |
| C2 | C3 | C4 | H9 | 178.9° | 179.9° |
| C3 | C2 | C7 | H11 | 178.9° | 179.7° |
| C4 | C5 | C8 | N4 | 1.1° | 0.0° |
| C4 | C5 | C8 | C6 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.2° |
| C4 | C5 | C8 | C9 | 178.8° | 180.0° |
| C5 | C4 | C3 | H6 | 178.8° | 180.0° |
| C4 | C5 | C6 | H10 | 179.6° | 180.0° |
| O1 | C2 | C7 | C6 | 179.5° | 179.8° |
| C2 | O1 | C1 | H1 | 180.0° | 59.9° |
| C2 | O1 | C1 | H2 | 60.0° | 180.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C3 | H6 | 1.9° | 0.1° |
| O1 | C2 | C7 | H11 | 0.5° | 0.0° |
| C2 | C7 | C6 | C5 | 1.4° | 0.5° |
| C2 | C7 | C6 | H11 | 180.0° | 179.8° |
| C7 | C2 | C3 | H6 | 179.8° | 179.8° |
| C2 | C7 | C6 | H10 | 178.6° | 179.7° |
| N3 | C11 | N4 | N2 | 179.6° | 180.0° |
| N3 | C11 | N4 | C8 | 178.5° | 180.0° |
| N3 | C11 | N2 | C10 | 179.1° | 180.0° |
| C11 | N3 | H7 | H8 | 120.0° | 179.9° |
| C11 | N4 | C8 | C5 | 178.7° | 179.9° |
| C11 | N4 | C8 | C9 | 1.1° | 0.0° |
| N4 | C11 | N2 | C10 | 0.5° | 0.0° |
| N4 | C11 | N3 | H7 | 0.0° | 0.1° |
| N4 | C11 | N3 | H8 | 120.0° | 180.0° |
| N4 | C8 | C5 | C9 | 179.8° | 180.0° |
| N4 | C8 | C5 | C6 | 178.8° | 180.0° |
| C8 | N4 | C11 | N2 | 1.1° | 0.0° |
| N4 | C8 | C9 | C10 | 0.6° | 0.0° |
| N4 | C8 | C9 | H12 | 179.4° | 180.0° |
| C8 | C5 | C6 | C7 | 179.8° | 179.8° |
| C5 | C8 | C9 | C10 | 179.3° | 180.0° |
| C8 | C5 | C4 | H9 | 1.0° | 0.0° |
| C8 | C5 | C6 | H10 | 0.2° | 0.0° |
| C5 | C8 | C9 | H12 | 0.7° | 0.0° |
| C5 | C6 | C7 | H10 | 180.0° | 179.8° |
| C6 | C5 | C8 | C9 | 1.4° | 0.0° |
| C6 | C5 | C4 | H9 | 179.1° | 180.0° |
| C5 | C6 | C7 | H11 | 178.6° | 179.7° |
| C11 | N2 | C10 | C9 | 0.1° | 0.0° |
| C11 | N2 | C10 | N1 | 177.2° | 180.0° |
| N2 | C11 | N3 | H7 | 179.6° | 179.9° |
| N2 | C11 | N3 | H8 | 60.4° | 0.1° |
| C8 | C9 | C10 | N2 | 0.1° | 0.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | N1 | 177.0° | 180.0° |
| N2 | C10 | C9 | N1 | 177.1° | 180.0° |
| N2 | C10 | N1 | H4 | 0.0° | 0.0° |
| N2 | C10 | N1 | H5 | 120.0° | 180.0° |
| N2 | C10 | C9 | H12 | 179.9° | 180.0° |
| C9 | C10 | N1 | H4 | 177.2° | 180.0° |
| C9 | C10 | N1 | H5 | 57.2° | 0.0° |
| C10 | N1 | H4 | H5 | 120.0° | 180.0° |
| N1 | C10 | C9 | H12 | 3.0° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H6 | C3 | C4 | H9 | 1.2° | 0.0° |
| H10 | C6 | C7 | H11 | 1.4° | 0.1° |
