HK1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | O3 | sing | 1.43Å | 1.43Å | |
| O3 | C15 | sing | 1.36Å | 1.37Å | |
| C17 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| N2 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| N1 | C7 | sing | 1.36Å | 1.35Å | Aromatic |
| C8 | C18 | sing | 1.49Å | 1.46Å | |
| C8 | C9 | sing | 1.40Å | 1.45Å | Aromatic |
| C18 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | O2 | sing | 1.36Å | 1.37Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| O2 | C14 | sing | 1.43Å | 1.43Å | |
| C7 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | C4 | sing | 1.48Å | 1.48Å | |
| C9 | C10 | sing | 1.51Å | 1.48Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | O3 | C15 | 118.4° | 117.0° |
| O3 | C16 | H161 | 109.5° | 109.5° |
| O3 | C16 | H162 | 109.4° | 109.5° |
| O3 | C16 | H163 | 109.5° | 109.5° |
| O3 | C15 | C17 | 124.9° | 119.9° |
| O3 | C15 | C13 | 115.2° | 120.0° |
| C15 | C17 | C18 | 119.5° | 120.0° |
| C17 | C15 | C13 | 119.8° | 120.1° |
| C15 | C17 | H10 | 120.3° | 120.0° |
| C17 | C18 | C8 | 130.0° | 130.9° |
| C17 | C18 | C11 | 120.6° | 119.5° |
| C18 | C17 | H10 | 120.3° | 120.0° |
| N1 | N2 | C8 | 105.1° | 108.5° |
| N2 | N1 | C7 | 112.9° | 107.9° |
| N2 | N1 | H1 | 123.5° | 126.0° |
| N2 | C8 | C18 | 142.6° | 142.8° |
| N2 | C8 | C9 | 110.1° | 108.0° |
| C15 | C13 | O2 | 115.4° | 120.0° |
| C15 | C13 | C12 | 119.9° | 119.9° |
| N1 | C7 | C9 | 106.7° | 107.5° |
| N1 | C7 | C4 | 123.5° | 126.3° |
| C7 | N1 | H1 | 123.6° | 126.0° |
| C18 | C8 | C9 | 107.2° | 109.2° |
| C8 | C18 | C11 | 109.4° | 109.5° |
| C8 | C9 | C7 | 105.1° | 108.1° |
| C8 | C9 | C10 | 109.5° | 107.4° |
| C18 | C11 | C12 | 120.0° | 120.4° |
| C18 | C11 | C10 | 110.1° | 107.8° |
| O2 | C13 | C12 | 124.7° | 120.0° |
| C13 | O2 | C14 | 118.1° | 117.0° |
| C13 | C12 | C11 | 120.2° | 120.1° |
| C13 | C12 | H9 | 119.9° | 120.0° |
| O2 | C14 | H143 | 109.5° | 109.5° |
| O2 | C14 | H141 | 109.5° | 109.5° |
| O2 | C14 | H142 | 109.5° | 109.5° |
| C9 | C7 | C4 | 129.7° | 126.3° |
| C7 | C9 | C10 | 145.4° | 144.5° |
| C7 | C4 | C3 | 121.0° | 120.1° |
| C7 | C4 | C5 | 120.5° | 120.1° |
| C9 | C10 | C11 | 103.8° | 106.1° |
| C9 | C10 | H8 | 110.9° | 110.1° |
| C9 | C10 | H7 | 110.9° | 110.1° |
| C12 | C11 | C10 | 129.9° | 131.8° |
| C11 | C12 | H9 | 119.9° | 120.0° |
| C11 | C10 | H8 | 110.9° | 110.1° |
| C11 | C10 | H7 | 110.9° | 110.2° |
| C4 | C3 | C2 | 120.9° | 119.9° |
| C3 | C4 | C5 | 118.4° | 119.8° |
| C4 | C3 | H4 | 119.5° | 120.0° |
| C3 | C2 | C1 | 120.0° | 120.1° |
| C2 | C3 | H4 | 119.5° | 120.1° |
| C3 | C2 | H3 | 120.0° | 119.9° |
| C4 | C5 | C6 | 121.1° | 119.9° |
| C4 | C5 | H5 | 119.5° | 120.1° |
| C2 | C1 | C6 | 119.7° | 120.2° |
| C2 | C1 | O1 | 121.6° | 120.0° |
| C1 | C2 | H3 | 120.0° | 120.0° |
| C5 | C6 | C1 | 119.9° | 120.1° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C6 | C5 | H5 | 119.4° | 120.0° |
| C6 | C1 | O1 | 118.7° | 119.9° |
| C1 | C6 | H6 | 120.1° | 120.0° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| H8 | C10 | H7 | 109.5° | 110.2° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.4° |
| H143 | C14 | H141 | 109.4° | 109.4° |
| H143 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | O3 | C15 | C17 | 1.7° | 0.1° |
| C16 | O3 | C15 | C13 | 179.0° | 180.0° |
| O3 | C16 | H161 | H162 | 120.0° | 120.0° |
| O3 | C16 | H161 | H163 | 120.0° | 120.1° |
| O3 | C16 | H162 | H163 | 120.0° | 120.0° |
| O3 | C15 | C17 | C13 | 179.2° | 180.0° |
| O3 | C15 | C17 | C18 | 179.4° | 180.0° |
| O3 | C15 | C13 | O2 | 1.7° | 0.1° |
| O3 | C15 | C13 | C12 | 179.5° | 180.0° |
| O3 | C15 | C17 | H10 | 0.6° | 0.1° |
| C15 | O3 | C16 | H161 | 180.0° | 59.9° |
| C15 | O3 | C16 | H162 | 60.0° | 60.1° |
| C15 | O3 | C16 | H163 | 60.0° | 180.0° |
| C15 | C17 | C18 | H10 | 180.0° | 179.9° |
| C15 | C17 | C18 | C8 | 178.1° | 180.0° |
| C15 | C17 | C18 | C11 | 0.5° | 0.0° |
| C17 | C15 | C13 | O2 | 177.6° | 180.0° |
| C17 | C15 | C13 | C12 | 0.3° | 0.0° |
| C17 | C18 | C8 | N2 | 3.3° | 0.1° |
| C18 | C17 | C15 | C13 | 0.2° | 0.0° |
| C17 | C18 | C8 | C11 | 178.8° | 180.0° |
| C17 | C18 | C8 | C9 | 179.3° | 180.0° |
| C17 | C18 | C11 | C12 | 0.9° | 0.0° |
| C17 | C18 | C11 | C10 | 178.4° | 180.0° |
| N2 | N1 | C7 | H1 | 180.0° | 179.6° |
| N1 | N2 | C8 | C18 | 175.5° | 179.7° |
| N1 | N2 | C8 | C9 | 0.5° | 0.3° |
| N2 | N1 | C7 | C9 | 0.4° | 0.4° |
| N2 | N1 | C7 | C4 | 177.6° | 179.8° |
| C8 | N2 | N1 | C7 | 0.1° | 0.4° |
| N2 | C8 | C18 | C9 | 176.0° | 180.0° |
| N2 | C8 | C18 | C11 | 175.5° | 180.0° |
| N2 | C8 | C9 | C7 | 0.8° | 0.0° |
| N2 | C8 | C9 | C10 | 179.3° | 180.0° |
| C8 | N2 | N1 | H1 | 179.9° | 180.0° |
| C15 | C13 | O2 | C12 | 177.7° | 180.0° |
| C15 | C13 | O2 | C14 | 175.5° | 180.0° |
| C15 | C13 | C12 | C11 | 0.6° | 0.0° |
| C13 | C15 | C17 | H10 | 179.8° | 180.0° |
| C15 | C13 | C12 | H9 | 179.4° | 180.0° |
| N1 | C7 | C9 | C8 | 0.7° | 0.2° |
| N1 | C7 | C9 | C4 | 177.8° | 179.8° |
| N1 | C7 | C9 | C10 | 178.2° | 179.7° |
| N1 | C7 | C4 | C3 | 5.4° | 134.7° |
| N1 | C7 | C4 | C5 | 178.1° | 45.2° |
| C18 | C8 | C9 | C7 | 176.7° | 179.9° |
| C18 | C8 | C9 | C10 | 1.8° | 0.0° |
| C8 | C18 | C11 | C12 | 178.0° | 180.0° |
| C8 | C18 | C11 | C10 | 2.7° | 0.0° |
| C8 | C18 | C17 | H10 | 1.9° | 0.1° |
| C9 | C8 | C18 | C11 | 0.5° | 0.0° |
| C8 | C9 | C7 | C10 | 177.5° | 179.9° |
| C8 | C9 | C7 | C4 | 177.1° | 179.9° |
| C8 | C9 | C10 | C11 | 3.3° | 0.0° |
| C8 | C9 | C10 | H8 | 122.3° | 119.1° |
| C8 | C9 | C10 | H7 | 115.8° | 119.2° |
| C18 | C11 | C12 | C13 | 0.9° | 0.0° |
| C18 | C11 | C10 | C9 | 3.6° | 0.0° |
| C18 | C11 | C12 | C10 | 179.2° | 180.0° |
| C18 | C11 | C10 | H8 | 122.7° | 119.1° |
| C18 | C11 | C10 | H7 | 115.5° | 119.2° |
| C11 | C18 | C17 | H10 | 179.5° | 180.0° |
| C18 | C11 | C12 | H9 | 179.1° | 180.0° |
| O2 | C13 | C12 | C11 | 177.0° | 180.0° |
| O2 | C13 | C12 | H9 | 3.0° | 0.1° |
| C13 | O2 | C14 | H143 | 180.0° | 180.0° |
| C13 | O2 | C14 | H141 | 60.0° | 60.0° |
| C13 | O2 | C14 | H142 | 60.0° | 60.0° |
| C12 | C13 | O2 | C14 | 2.2° | 0.0° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 178.2° | 180.0° |
| O2 | C14 | H143 | H141 | 120.0° | 119.9° |
| O2 | C14 | H143 | H142 | 120.0° | 120.0° |
| O2 | C14 | H141 | H142 | 120.0° | 120.0° |
| C7 | C9 | C10 | C11 | 174.2° | 179.9° |
| C9 | C7 | C4 | C3 | 172.1° | 45.1° |
| C9 | C7 | C4 | C5 | 4.4° | 135.0° |
| C7 | C9 | C10 | H8 | 55.1° | 60.9° |
| C7 | C9 | C10 | H7 | 66.7° | 60.7° |
| C9 | C7 | N1 | H1 | 179.6° | 180.0° |
| C4 | C7 | C9 | C10 | 0.4° | 0.1° |
| C7 | C4 | C3 | C5 | 176.6° | 179.9° |
| C7 | C4 | C3 | C2 | 176.4° | 179.8° |
| C7 | C4 | C5 | C6 | 176.8° | 179.9° |
| C7 | C4 | C5 | H5 | 3.2° | 0.1° |
| C7 | C4 | C3 | H4 | 3.5° | 0.0° |
| C4 | C7 | N1 | H1 | 2.4° | 0.2° |
| C9 | C10 | C11 | C12 | 177.1° | 180.0° |
| C9 | C10 | C11 | H8 | 119.1° | 119.1° |
| C9 | C10 | C11 | H7 | 119.1° | 119.1° |
| C9 | C10 | H8 | H7 | 122.6° | 121.6° |
| C12 | C11 | C10 | H8 | 58.0° | 60.8° |
| C12 | C11 | C10 | H7 | 63.8° | 60.9° |
| C11 | C10 | H8 | H7 | 122.6° | 121.7° |
| C10 | C11 | C12 | H9 | 1.7° | 0.0° |
| C4 | C3 | C2 | H4 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 0.3° | 0.5° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C3 | C2 | H3 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.3° |
| C3 | C2 | C1 | H3 | 180.0° | 179.5° |
| C3 | C2 | C1 | C6 | 0.1° | 0.5° |
| C3 | C2 | C1 | O1 | 178.8° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.1° |
| C4 | C5 | C6 | H6 | 179.6° | 179.9° |
| C5 | C4 | C3 | H4 | 179.8° | 179.9° |
| C2 | C1 | C6 | C5 | 0.3° | 0.3° |
| C2 | C1 | C6 | O1 | 178.7° | 179.7° |
| C2 | C1 | O1 | H2 | 180.0° | 90.3° |
| C2 | C1 | C6 | H6 | 179.8° | 179.7° |
| C1 | C2 | C3 | H4 | 179.7° | 179.7° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | O1 | 178.5° | 180.0° |
| C6 | C1 | O1 | H2 | 1.3° | 90.0° |
| C1 | C6 | C5 | H5 | 179.6° | 180.0° |
| C6 | C1 | C2 | H3 | 179.9° | 180.0° |
| O1 | C1 | C6 | H6 | 1.5° | 0.0° |
| O1 | C1 | C2 | H3 | 1.2° | 0.3° |
| H6 | C6 | C5 | H5 | 0.3° | 0.0° |
| H4 | C3 | C2 | H3 | 0.3° | 0.2° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H143 | C14 | H141 | H142 | 120.0° | 120.0° |
