HQF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C14 | sing | 1.38Å | 1.47Å | |
| C14 | N13 | doub | 1.29Å | 1.32Å | Aromatic |
| C14 | S15 | sing | 1.76Å | 1.79Å | Aromatic |
| N13 | C10 | sing | 1.35Å | 1.34Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.36Å | Aromatic |
| S15 | C09 | sing | 1.76Å | 1.74Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C07 | doub | 1.39Å | 1.37Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.53Å | |
| C06 | N03 | sing | 1.46Å | 1.44Å | |
| N03 | C04 | sing | 1.35Å | 1.32Å | Aromatic |
| N03 | C02 | sing | 1.37Å | 1.31Å | Aromatic |
| C04 | C05 | doub | 1.36Å | 1.38Å | Aromatic |
| O19 | C17 | doub | 1.22Å | 1.29Å | |
| C02 | C17 | sing | 1.47Å | 1.51Å | |
| C02 | N01 | doub | 1.32Å | 1.31Å | Aromatic |
| C17 | O18 | sing | 1.35Å | 1.27Å | |
| C05 | N01 | sing | 1.33Å | 1.32Å | Aromatic |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| N16 | H8 | sing | 0.97Å | 1.00Å | |
| N16 | H9 | sing | 0.97Å | 1.00Å | |
| O18 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N16 | C14 | N13 | 120.7° | 124.8° |
| N16 | C14 | S15 | 131.6° | 124.8° |
| C14 | N16 | H8 | 109.5° | 120.0° |
| C14 | N16 | H9 | 109.5° | 120.0° |
| N13 | C14 | S15 | 107.7° | 110.4° |
| C14 | N13 | C10 | 113.8° | 117.9° |
| C14 | S15 | C09 | 94.8° | 90.5° |
| N13 | C10 | C11 | 117.7° | 128.7° |
| N13 | C10 | C09 | 121.5° | 112.9° |
| C11 | C10 | C09 | 120.8° | 118.4° |
| C10 | C11 | C12 | 119.6° | 120.4° |
| C10 | C11 | H6 | 120.2° | 119.8° |
| C10 | C09 | S15 | 102.2° | 108.4° |
| C10 | C09 | C08 | 119.7° | 120.4° |
| C11 | C12 | C07 | 121.0° | 120.6° |
| C12 | C11 | H6 | 120.2° | 119.8° |
| C11 | C12 | H7 | 119.5° | 119.7° |
| S15 | C09 | C08 | 138.0° | 131.2° |
| C09 | C08 | C07 | 117.6° | 120.2° |
| C09 | C08 | H5 | 121.2° | 119.9° |
| C12 | C07 | C08 | 121.2° | 120.0° |
| C12 | C07 | C06 | 107.2° | 120.0° |
| C07 | C12 | H7 | 119.5° | 119.7° |
| C08 | C07 | C06 | 131.6° | 120.0° |
| C07 | C08 | H5 | 121.2° | 119.9° |
| C07 | C06 | N03 | 123.3° | 109.4° |
| C07 | C06 | H3 | 105.9° | 109.5° |
| C07 | C06 | H4 | 105.9° | 109.5° |
| C06 | N03 | C04 | 123.9° | 126.5° |
| C06 | N03 | C02 | 127.2° | 126.4° |
| N03 | C06 | H3 | 105.9° | 109.4° |
| N03 | C06 | H4 | 105.9° | 109.5° |
| C04 | N03 | C02 | 108.5° | 107.1° |
| N03 | C04 | C05 | 106.2° | 107.2° |
| N03 | C04 | H1 | 126.9° | 126.4° |
| N03 | C02 | C17 | 129.7° | 125.9° |
| N03 | C02 | N01 | 110.0° | 108.3° |
| C04 | C05 | N01 | 107.3° | 108.3° |
| C05 | C04 | H1 | 126.9° | 126.4° |
| C04 | C05 | H2 | 126.3° | 125.8° |
| O19 | C17 | C02 | 124.2° | 120.0° |
| O19 | C17 | O18 | 125.5° | 120.0° |
| C17 | C02 | N01 | 120.1° | 125.9° |
| C02 | C17 | O18 | 110.3° | 120.0° |
| C02 | N01 | C05 | 107.8° | 109.1° |
| C17 | O18 | H10 | 109.5° | 117.0° |
| N01 | C05 | H2 | 126.3° | 125.9° |
| H3 | C06 | H4 | 109.4° | 109.5° |
| H8 | N16 | H9 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C14 | N13 | S15 | 180.0° | 179.9° |
| N16 | C14 | N13 | C10 | 179.2° | 180.0° |
| N16 | C14 | S15 | C09 | 179.6° | 179.9° |
| C14 | N16 | H8 | H9 | 120.0° | 180.0° |
| C14 | N13 | C10 | C11 | 179.8° | 179.9° |
| C14 | N13 | C10 | C09 | 1.0° | 0.3° |
| N13 | C14 | S15 | C09 | 0.4° | 0.0° |
| N13 | C14 | N16 | H8 | 0.0° | 0.1° |
| N13 | C14 | N16 | H9 | 120.0° | 180.0° |
| S15 | C14 | N13 | C10 | 0.8° | 0.2° |
| C14 | S15 | C09 | C10 | 0.1° | 0.2° |
| C14 | S15 | C09 | C08 | 178.6° | 179.8° |
| S15 | C14 | N16 | H8 | 180.0° | 179.7° |
| S15 | C14 | N16 | H9 | 60.0° | 0.2° |
| N13 | C10 | C11 | C09 | 179.2° | 179.6° |
| N13 | C10 | C11 | C12 | 178.8° | 180.0° |
| N13 | C10 | C09 | S15 | 0.6° | 0.3° |
| N13 | C10 | C09 | C08 | 178.3° | 179.7° |
| N13 | C10 | C11 | H6 | 1.2° | 0.4° |
| C10 | C11 | C12 | H6 | 180.0° | 179.6° |
| C11 | C10 | C09 | S15 | 179.8° | 179.9° |
| C11 | C10 | C09 | C08 | 0.8° | 0.1° |
| C10 | C11 | C12 | C07 | 0.1° | 0.7° |
| C10 | C11 | C12 | H7 | 179.9° | 179.9° |
| C09 | C10 | C11 | C12 | 0.4° | 0.4° |
| C10 | C09 | S15 | C08 | 178.7° | 180.0° |
| C10 | C09 | C08 | C07 | 0.8° | 0.0° |
| C10 | C09 | C08 | H5 | 179.2° | 180.0° |
| C09 | C10 | C11 | H6 | 179.6° | 180.0° |
| C11 | C12 | C07 | H7 | 180.0° | 179.4° |
| C11 | C12 | C07 | C08 | 0.1° | 0.6° |
| C11 | C12 | C07 | C06 | 179.9° | 179.7° |
| S15 | C09 | C08 | C07 | 179.3° | 180.0° |
| S15 | C09 | C08 | H5 | 0.7° | 0.0° |
| C09 | C08 | C07 | C12 | 0.3° | 0.2° |
| C09 | C08 | C07 | H5 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 179.5° | 180.0° |
| C12 | C07 | C08 | C06 | 179.8° | 179.7° |
| C12 | C07 | C06 | N03 | 178.1° | 96.8° |
| C12 | C07 | C06 | H3 | 59.9° | 143.2° |
| C12 | C07 | C06 | H4 | 56.2° | 23.2° |
| C12 | C07 | C08 | H5 | 179.7° | 179.7° |
| C07 | C12 | C11 | H6 | 179.9° | 179.7° |
| C08 | C07 | C06 | N03 | 1.7° | 83.4° |
| C08 | C07 | C06 | H3 | 120.2° | 36.5° |
| C08 | C07 | C06 | H4 | 123.6° | 156.6° |
| C08 | C07 | C12 | H7 | 179.9° | 180.0° |
| C07 | C06 | N03 | H3 | 121.9° | 120.0° |
| C07 | C06 | N03 | H4 | 121.9° | 120.0° |
| C07 | C06 | N03 | C04 | 107.5° | 91.9° |
| C07 | C06 | N03 | C02 | 80.8° | 88.1° |
| C07 | C06 | H3 | H4 | 113.8° | 120.0° |
| C06 | C07 | C08 | H5 | 0.5° | 0.0° |
| C06 | C07 | C12 | H7 | 0.1° | 0.3° |
| C06 | N03 | C04 | C02 | 173.0° | 180.0° |
| C06 | N03 | C04 | C05 | 176.6° | 180.0° |
| C06 | N03 | C02 | C17 | 9.0° | 0.1° |
| C06 | N03 | C02 | N01 | 176.4° | 180.0° |
| C06 | N03 | C04 | H1 | 3.4° | 0.1° |
| N03 | C06 | H3 | H4 | 113.8° | 120.0° |
| N03 | C04 | C05 | H1 | 180.0° | 179.9° |
| C04 | N03 | C02 | C17 | 178.3° | 179.9° |
| C04 | N03 | C02 | N01 | 3.6° | 0.0° |
| N03 | C04 | C05 | N01 | 2.3° | 0.1° |
| N03 | C04 | C05 | H2 | 177.7° | 180.0° |
| C04 | N03 | C06 | H3 | 130.6° | 28.1° |
| C04 | N03 | C06 | H4 | 14.4° | 148.1° |
| C02 | N03 | C04 | C05 | 3.6° | 0.0° |
| N03 | C02 | C17 | O19 | 17.7° | 6.2° |
| N03 | C02 | C17 | N01 | 174.2° | 179.9° |
| N03 | C02 | C17 | O18 | 159.3° | 173.9° |
| N03 | C02 | N01 | C05 | 2.1° | 0.1° |
| C02 | N03 | C04 | H1 | 176.4° | 179.9° |
| C02 | N03 | C06 | H3 | 41.1° | 151.9° |
| C02 | N03 | C06 | H4 | 157.3° | 31.9° |
| C04 | C05 | N01 | C02 | 0.1° | 0.1° |
| C04 | C05 | N01 | H2 | 180.0° | 179.9° |
| O19 | C17 | C02 | O18 | 177.0° | 179.9° |
| O19 | C17 | C02 | N01 | 168.1° | 173.9° |
| O19 | C17 | O18 | H10 | 0.0° | 0.0° |
| C17 | C02 | N01 | C05 | 177.3° | 180.0° |
| C02 | C17 | O18 | H10 | 177.0° | 179.9° |
| N01 | C02 | C17 | O18 | 14.8° | 6.0° |
| C02 | N01 | C05 | H2 | 179.8° | 180.0° |
| N01 | C05 | C04 | H1 | 177.7° | 179.9° |
| H1 | C04 | C05 | H2 | 2.3° | 0.2° |
| H6 | C11 | C12 | H7 | 0.1° | 0.3° |
