HQ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.26Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | N09 | sing | 1.47Å | 1.45Å | |
| C02 | O03 | sing | 1.35Å | 1.26Å | |
| C02 | C04 | sing | 1.47Å | 1.51Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| N09 | C04 | sing | 1.37Å | 1.32Å | Aromatic |
| N09 | C07 | sing | 1.35Å | 1.32Å | Aromatic |
| C04 | N05 | doub | 1.32Å | 1.32Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.52Å | |
| C07 | C06 | doub | 1.36Å | 1.38Å | Aromatic |
| N05 | C06 | sing | 1.33Å | 1.31Å | Aromatic |
| C12 | C13 | doub | 1.31Å | 1.32Å | |
| O03 | 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 | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 122.9° | 120.0° |
| O01 | C02 | C04 | 120.6° | 120.0° |
| C11 | C10 | N09 | 109.5° | 109.5° |
| C10 | C11 | C12 | 112.5° | 109.5° |
| C11 | C10 | H6 | 109.5° | 109.6° |
| C11 | C10 | H7 | 109.4° | 109.5° |
| C10 | C11 | H8 | 108.7° | 109.5° |
| C10 | C11 | H9 | 108.7° | 109.4° |
| C10 | N09 | C04 | 127.5° | 126.5° |
| C10 | N09 | C07 | 125.6° | 126.4° |
| N09 | C10 | H6 | 109.4° | 109.4° |
| N09 | C10 | H7 | 109.5° | 109.4° |
| O03 | C02 | C04 | 116.5° | 120.0° |
| C02 | O03 | H1 | 109.5° | 117.0° |
| C02 | C04 | N09 | 128.1° | 125.9° |
| C02 | C04 | N05 | 121.5° | 125.9° |
| C11 | C12 | C13 | 121.8° | 120.0° |
| C12 | C11 | H8 | 108.7° | 109.5° |
| C12 | C11 | H9 | 108.7° | 109.4° |
| C11 | C12 | H10 | 119.1° | 120.1° |
| C04 | N09 | C07 | 106.9° | 107.1° |
| N09 | C04 | N05 | 110.5° | 108.3° |
| N09 | C07 | C08 | 127.3° | 126.5° |
| N09 | C07 | C06 | 107.6° | 107.1° |
| C04 | N05 | C06 | 107.9° | 109.1° |
| C08 | C07 | C06 | 125.1° | 126.4° |
| C07 | C08 | H3 | 109.5° | 109.5° |
| C07 | C08 | H4 | 109.5° | 109.5° |
| C07 | C08 | H5 | 109.5° | 109.5° |
| C07 | C06 | N05 | 107.2° | 108.4° |
| C07 | C06 | H2 | 126.4° | 125.8° |
| N05 | C06 | H2 | 126.4° | 125.8° |
| C13 | C12 | H10 | 119.1° | 120.0° |
| C12 | C13 | H11 | 120.0° | 120.0° |
| C12 | C13 | H12 | 120.0° | 120.0° |
| H3 | C08 | H4 | 109.5° | 109.4° |
| H3 | C08 | H5 | 109.4° | 109.5° |
| H4 | C08 | H5 | 109.5° | 109.4° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H11 | C13 | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 179.8° | 179.7° |
| O01 | C02 | C04 | N09 | 6.1° | 0.3° |
| O01 | C02 | C04 | N05 | 174.3° | 180.0° |
| O01 | C02 | O03 | H1 | 0.0° | 0.0° |
| C11 | C10 | N09 | H6 | 120.0° | 120.1° |
| C11 | C10 | N09 | H7 | 120.0° | 120.0° |
| C10 | C11 | C12 | H8 | 120.4° | 120.1° |
| C10 | C11 | C12 | H9 | 120.4° | 119.9° |
| C11 | C10 | N09 | C04 | 101.4° | 90.0° |
| C11 | C10 | N09 | C07 | 79.1° | 89.8° |
| C10 | C11 | C12 | C13 | 165.1° | 125.0° |
| C11 | C10 | H6 | H7 | 120.0° | 120.1° |
| C10 | C11 | H8 | H9 | 118.6° | 120.0° |
| C10 | C11 | C12 | H10 | 15.0° | 55.0° |
| C10 | N09 | C04 | C02 | 0.4° | 0.0° |
| N09 | C10 | C11 | C12 | 23.2° | 180.0° |
| C10 | N09 | C04 | C07 | 179.5° | 179.8° |
| C10 | N09 | C04 | N05 | 179.9° | 179.8° |
| C10 | N09 | C07 | C08 | 0.3° | 0.1° |
| C10 | N09 | C07 | C06 | 179.7° | 179.7° |
| N09 | C10 | H6 | H7 | 120.0° | 119.9° |
| N09 | C10 | C11 | H8 | 97.2° | 59.9° |
| N09 | C10 | C11 | H9 | 143.7° | 60.1° |
| O03 | C02 | C04 | N09 | 174.1° | 179.4° |
| O03 | C02 | C04 | N05 | 5.5° | 0.3° |
| C02 | C04 | N09 | N05 | 179.7° | 179.8° |
| C02 | C04 | N09 | C07 | 179.9° | 179.8° |
| C02 | C04 | N05 | C06 | 179.8° | 180.0° |
| C04 | C02 | O03 | H1 | 179.8° | 179.8° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | H6 | 96.8° | 60.0° |
| C12 | C11 | C10 | H7 | 143.2° | 60.1° |
| C12 | C11 | H8 | H9 | 118.7° | 120.0° |
| C11 | C12 | C13 | H11 | 180.0° | 0.0° |
| C11 | C12 | C13 | H12 | 0.0° | 180.0° |
| C04 | N09 | C07 | C08 | 179.9° | 179.9° |
| C04 | N09 | C07 | C06 | 0.1° | 0.4° |
| N09 | C04 | N05 | C06 | 0.5° | 0.2° |
| C04 | N09 | C10 | H6 | 18.5° | 149.9° |
| C04 | N09 | C10 | H7 | 138.6° | 30.0° |
| C07 | N09 | C04 | N05 | 0.4° | 0.4° |
| N09 | C07 | C08 | C06 | 180.0° | 179.6° |
| N09 | C07 | C06 | N05 | 0.2° | 0.3° |
| N09 | C07 | C06 | H2 | 179.8° | 179.8° |
| N09 | C07 | C08 | H3 | 90.0° | 89.6° |
| N09 | C07 | C08 | H4 | 150.0° | 30.3° |
| N09 | C07 | C08 | H5 | 30.0° | 150.3° |
| C07 | N09 | C10 | H6 | 160.9° | 30.3° |
| C07 | N09 | C10 | H7 | 40.9° | 150.2° |
| C04 | N05 | C06 | C07 | 0.4° | 0.1° |
| C04 | N05 | C06 | H2 | 179.6° | 180.0° |
| C08 | C07 | C06 | N05 | 179.8° | 180.0° |
| C08 | C07 | C06 | H2 | 0.2° | 0.1° |
| C07 | C08 | H3 | H4 | 120.0° | 120.0° |
| C07 | C08 | H3 | H5 | 120.0° | 120.1° |
| C07 | C08 | H4 | H5 | 120.0° | 120.0° |
| C07 | C06 | N05 | H2 | 180.0° | 179.9° |
| C06 | C07 | C08 | H3 | 90.0° | 90.0° |
| C06 | C07 | C08 | H4 | 30.0° | 150.1° |
| C06 | C07 | C08 | H5 | 150.0° | 30.1° |
| C13 | C12 | C11 | H8 | 74.5° | 5.0° |
| C13 | C12 | C11 | H9 | 44.6° | 115.0° |
| C12 | C13 | H11 | H12 | 180.0° | 180.0° |
| H3 | C08 | H4 | H5 | 120.0° | 120.0° |
| H6 | C10 | C11 | H8 | 142.8° | 180.0° |
| H6 | C10 | C11 | H9 | 23.7° | 60.0° |
| H7 | C10 | C11 | H8 | 22.8° | 60.0° |
| H7 | C10 | C11 | H9 | 96.3° | 180.0° |
| H8 | C11 | C12 | H10 | 105.4° | 175.1° |
| H9 | C11 | C12 | H10 | 135.4° | 64.9° |
| H10 | C12 | C13 | H11 | 0.0° | 179.9° |
| H10 | C12 | C13 | H12 | 180.0° | 0.0° |
