HQ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | sing | 1.51Å | 1.52Å | |
| C10 | N09 | sing | 1.47Å | 1.44Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C16 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | N09 | sing | 1.35Å | 1.30Å | Aromatic |
| C07 | C06 | doub | 1.36Å | 1.36Å | Aromatic |
| N09 | C04 | sing | 1.37Å | 1.33Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| O03 | C02 | doub | 1.21Å | 1.25Å | |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | N05 | sing | 1.33Å | 1.32Å | Aromatic |
| C04 | C02 | sing | 1.47Å | 1.53Å | |
| C04 | N05 | doub | 1.32Å | 1.31Å | Aromatic |
| C02 | O01 | sing | 1.35Å | 1.24Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.09Å | 1.10Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C07 | N09 | 127.5° | 126.4° |
| C08 | C07 | C06 | 126.6° | 126.4° |
| C07 | C08 | H3 | 109.5° | 109.4° |
| C07 | C08 | H4 | 109.4° | 109.5° |
| C07 | C08 | H5 | 109.4° | 109.5° |
| N09 | C10 | C11 | 109.1° | 109.5° |
| C10 | N09 | C07 | 122.3° | 126.4° |
| C10 | N09 | C04 | 128.4° | 126.5° |
| N09 | C10 | H6 | 109.5° | 109.4° |
| N09 | C10 | H7 | 109.5° | 109.5° |
| C10 | C11 | C16 | 121.1° | 120.0° |
| C10 | C11 | C12 | 120.4° | 120.0° |
| C11 | C10 | H6 | 109.6° | 109.5° |
| C11 | C10 | H7 | 109.6° | 109.5° |
| C11 | C16 | C15 | 120.7° | 120.0° |
| C16 | C11 | C12 | 118.5° | 120.0° |
| C11 | C16 | H12 | 119.7° | 120.0° |
| C16 | C15 | C14 | 120.6° | 120.0° |
| C16 | C15 | H11 | 119.7° | 120.0° |
| C15 | C16 | H12 | 119.6° | 120.0° |
| N09 | C07 | C06 | 105.8° | 107.1° |
| C07 | N09 | C04 | 109.4° | 107.1° |
| C07 | C06 | N05 | 109.0° | 108.3° |
| C07 | C06 | H2 | 125.5° | 125.8° |
| N09 | C04 | C02 | 129.6° | 125.9° |
| N09 | C04 | N05 | 109.1° | 108.3° |
| C11 | C12 | C13 | 120.8° | 120.0° |
| C11 | C12 | H8 | 119.6° | 120.0° |
| O03 | C02 | C04 | 123.4° | 120.0° |
| O03 | C02 | O01 | 118.1° | 120.1° |
| C15 | C14 | C13 | 119.4° | 120.0° |
| C15 | C14 | H10 | 120.3° | 120.0° |
| C14 | C15 | H11 | 119.7° | 120.0° |
| C06 | N05 | C04 | 106.7° | 109.1° |
| N05 | C06 | H2 | 125.5° | 125.9° |
| C02 | C04 | N05 | 121.2° | 125.9° |
| C04 | C02 | O01 | 118.5° | 120.0° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C13 | C12 | H8 | 119.6° | 120.0° |
| C12 | C13 | H9 | 120.0° | 120.0° |
| C14 | C13 | H9 | 120.0° | 120.0° |
| C13 | C14 | H10 | 120.3° | 120.0° |
| H3 | C08 | H4 | 109.4° | 109.5° |
| H3 | C08 | H5 | 109.5° | 109.5° |
| H4 | C08 | H5 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C07 | N09 | C10 | 1.3° | 0.4° |
| C08 | C07 | N09 | C06 | 179.9° | 179.5° |
| C08 | C07 | N09 | C04 | 180.0° | 179.9° |
| C08 | C07 | C06 | N05 | 180.0° | 179.8° |
| C08 | C07 | C06 | H2 | 0.1° | 0.2° |
| C07 | C08 | H3 | H4 | 120.0° | 120.0° |
| C07 | C08 | H3 | H5 | 120.0° | 120.0° |
| C07 | C08 | H4 | H5 | 120.0° | 120.0° |
| N09 | C10 | C11 | H6 | 119.9° | 120.0° |
| N09 | C10 | C11 | H7 | 119.9° | 120.0° |
| N09 | C10 | C11 | C16 | 177.7° | 90.3° |
| C10 | N09 | C07 | C04 | 178.7° | 179.7° |
| C10 | N09 | C07 | C06 | 178.8° | 179.9° |
| N09 | C10 | C11 | C12 | 2.5° | 90.0° |
| C10 | N09 | C04 | C02 | 1.0° | 0.2° |
| C10 | N09 | C04 | N05 | 178.6° | 179.9° |
| N09 | C10 | H6 | H7 | 120.1° | 120.0° |
| C10 | C11 | C16 | C12 | 179.8° | 179.8° |
| C10 | C11 | C16 | C15 | 179.2° | 179.7° |
| C11 | C10 | N09 | C07 | 94.5° | 90.0° |
| C11 | C10 | N09 | C04 | 84.0° | 90.4° |
| C10 | C11 | C12 | C13 | 179.4° | 180.0° |
| C11 | C10 | H6 | H7 | 120.2° | 120.0° |
| C10 | C11 | C12 | H8 | 0.6° | 0.1° |
| C10 | C11 | C16 | H12 | 0.7° | 0.1° |
| C11 | C16 | C15 | H12 | 180.0° | 179.8° |
| C11 | C16 | C15 | C14 | 0.5° | 0.5° |
| C16 | C11 | C12 | C13 | 0.8° | 0.2° |
| C16 | C11 | C10 | H6 | 62.4° | 149.8° |
| C16 | C11 | C10 | H7 | 57.8° | 29.7° |
| C16 | C11 | C12 | H8 | 179.2° | 179.8° |
| C11 | C16 | C15 | H11 | 179.4° | 179.7° |
| C15 | C16 | C11 | C12 | 1.0° | 0.5° |
| C16 | C15 | C14 | H11 | 180.0° | 179.8° |
| C16 | C15 | C14 | C13 | 0.1° | 0.2° |
| C16 | C15 | C14 | H10 | 179.9° | 179.8° |
| N09 | C07 | C06 | N05 | 0.1° | 0.3° |
| C07 | N09 | C04 | C02 | 179.7° | 179.8° |
| C07 | N09 | C04 | N05 | 0.0° | 0.4° |
| N09 | C07 | C06 | H2 | 179.8° | 179.7° |
| N09 | C07 | C08 | H3 | 90.1° | 90.0° |
| N09 | C07 | C08 | H4 | 150.0° | 150.0° |
| N09 | C07 | C08 | H5 | 29.9° | 30.0° |
| C07 | N09 | C10 | H6 | 25.4° | 150.0° |
| C07 | N09 | C10 | H7 | 145.5° | 30.0° |
| C06 | C07 | N09 | C04 | 0.1° | 0.4° |
| C07 | C06 | N05 | H2 | 180.0° | 180.0° |
| C07 | C06 | N05 | C04 | 0.1° | 0.0° |
| C06 | C07 | C08 | H3 | 90.0° | 90.5° |
| C06 | C07 | C08 | H4 | 29.9° | 29.4° |
| C06 | C07 | C08 | H5 | 150.0° | 149.5° |
| N09 | C04 | C02 | O03 | 12.0° | 0.2° |
| N09 | C04 | N05 | C06 | 0.1° | 0.2° |
| N09 | C04 | C02 | N05 | 179.6° | 179.8° |
| N09 | C04 | C02 | O01 | 167.8° | 179.7° |
| C04 | N09 | C10 | H6 | 156.1° | 29.6° |
| C04 | N09 | C10 | H7 | 36.0° | 149.6° |
| C11 | C12 | C13 | H8 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C10 | H6 | 117.4° | 30.0° |
| C12 | C11 | C10 | H7 | 122.4° | 150.0° |
| C11 | C12 | C13 | H9 | 179.8° | 179.9° |
| C12 | C11 | C16 | H12 | 179.0° | 179.7° |
| O03 | C02 | C04 | O01 | 179.8° | 180.0° |
| O03 | C02 | C04 | N05 | 168.4° | 180.0° |
| O03 | C02 | O01 | H1 | 0.0° | 0.0° |
| C15 | C14 | C13 | C12 | 0.3° | 0.1° |
| C15 | C14 | C13 | H10 | 180.0° | 180.0° |
| C15 | C14 | C13 | H9 | 179.7° | 179.9° |
| C14 | C15 | C16 | H12 | 179.5° | 179.7° |
| C06 | N05 | C04 | C02 | 179.8° | 180.0° |
| C04 | C02 | O01 | H1 | 179.8° | 180.0° |
| N05 | C04 | C02 | O01 | 11.8° | 0.0° |
| C04 | N05 | C06 | H2 | 179.9° | 180.0° |
| C12 | C13 | C14 | H9 | 180.0° | 179.9° |
| C12 | C13 | C14 | H10 | 179.7° | 180.0° |
| C14 | C13 | C12 | H8 | 179.8° | 179.9° |
| C13 | C14 | C15 | H11 | 179.9° | 180.0° |
| H3 | C08 | H4 | H5 | 120.0° | 120.0° |
| H8 | C12 | C13 | H9 | 0.2° | 0.0° |
| H9 | C13 | C14 | H10 | 0.3° | 0.1° |
| H10 | C14 | C15 | H11 | 0.1° | 0.0° |
| H11 | C15 | C16 | H12 | 0.5° | 0.1° |
