HK9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C13 | sing | 1.39Å | 1.40Å | |
| N2 | C14 | sing | 1.32Å | 1.40Å | |
| O4 | C14 | doub | 1.22Å | 1.25Å | |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.45Å | |
| C16 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.36Å | Aromatic |
| C15 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C21 | sing | 1.39Å | 1.44Å | Aromatic |
| C12 | N1 | sing | 1.40Å | 1.40Å | |
| C17 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | N1 | sing | 1.39Å | 1.39Å | |
| C11 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.48Å | 1.48Å | |
| C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.37Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C6 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.40Å | |
| C7 | C8 | sing | 1.47Å | 1.52Å | |
| O2 | C8 | doub | 1.21Å | 1.24Å | |
| C8 | O3 | sing | 1.35Å | 1.25Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C13 | 122.0° | 120.3° |
| C18 | C19 | C20 | 119.6° | 120.2° |
| C19 | C18 | H12 | 119.0° | 119.9° |
| C18 | C19 | H13 | 120.2° | 120.0° |
| C18 | C13 | N2 | 115.1° | 119.1° |
| C18 | C13 | C12 | 118.7° | 119.4° |
| C13 | C18 | H12 | 119.0° | 119.8° |
| C19 | C20 | C21 | 119.9° | 120.0° |
| C20 | C19 | H13 | 120.2° | 119.9° |
| C19 | C20 | H14 | 120.1° | 120.0° |
| C13 | N2 | C14 | 132.4° | 127.1° |
| N2 | C13 | C12 | 126.1° | 121.5° |
| C13 | N2 | H9 | 113.8° | 116.4° |
| N2 | C14 | O4 | 113.9° | 117.0° |
| N2 | C14 | C15 | 123.6° | 125.9° |
| C14 | N2 | H9 | 113.8° | 116.5° |
| O4 | C14 | C15 | 122.5° | 117.1° |
| C13 | C12 | C21 | 118.0° | 120.0° |
| C13 | C12 | N1 | 126.8° | 120.8° |
| C20 | C21 | C12 | 121.8° | 120.1° |
| C21 | C20 | H14 | 120.1° | 120.0° |
| C20 | C21 | H15 | 119.1° | 120.0° |
| C14 | C15 | C16 | 114.6° | 119.8° |
| C14 | C15 | C11 | 127.0° | 120.9° |
| C15 | C16 | C17 | 122.1° | 120.2° |
| C16 | C15 | C11 | 118.3° | 119.3° |
| C15 | C16 | H10 | 118.9° | 119.9° |
| C16 | C17 | C9 | 120.4° | 120.4° |
| C17 | C16 | H10 | 119.0° | 119.9° |
| C16 | C17 | H11 | 119.8° | 119.9° |
| C15 | C11 | N1 | 126.0° | 120.1° |
| C15 | C11 | C10 | 119.3° | 120.0° |
| C21 | C12 | N1 | 114.9° | 119.2° |
| C12 | C21 | H15 | 119.1° | 119.9° |
| C12 | N1 | C11 | 131.4° | 119.2° |
| C12 | N1 | H8 | 114.3° | 120.4° |
| C17 | C9 | C10 | 117.9° | 120.0° |
| C17 | C9 | C4 | 120.5° | 120.0° |
| C9 | C17 | H11 | 119.8° | 119.7° |
| N1 | C11 | C10 | 113.9° | 119.9° |
| C11 | N1 | H8 | 114.3° | 120.4° |
| C11 | C10 | C9 | 121.8° | 120.0° |
| C11 | C10 | H7 | 119.1° | 120.0° |
| C10 | C9 | C4 | 121.5° | 120.0° |
| C9 | C10 | H7 | 119.1° | 120.0° |
| C9 | C4 | C5 | 121.6° | 119.9° |
| C9 | C4 | C3 | 119.5° | 120.0° |
| C5 | C4 | C3 | 118.9° | 120.1° |
| C4 | C5 | C6 | 120.4° | 120.3° |
| C4 | C5 | H5 | 119.8° | 119.8° |
| C4 | C3 | C2 | 120.6° | 119.9° |
| C4 | C3 | H4 | 119.7° | 120.0° |
| C5 | C6 | C7 | 121.0° | 120.1° |
| C6 | C5 | H5 | 119.8° | 119.9° |
| C5 | C6 | H6 | 119.5° | 119.9° |
| C3 | C2 | C7 | 120.2° | 119.6° |
| C3 | C2 | O1 | 120.4° | 120.2° |
| C2 | C3 | H4 | 119.7° | 120.0° |
| C1 | O1 | C2 | 118.9° | 117.0° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| C6 | C7 | C2 | 118.9° | 119.9° |
| C6 | C7 | C8 | 117.7° | 120.1° |
| C7 | C6 | H6 | 119.5° | 119.9° |
| C7 | C2 | O1 | 119.4° | 120.2° |
| C2 | C7 | C8 | 123.4° | 120.0° |
| C7 | C8 | O2 | 117.1° | 120.1° |
| C7 | C8 | O3 | 116.1° | 119.9° |
| O2 | C8 | O3 | 126.9° | 120.0° |
| C8 | O3 | H16 | 109.5° | 117.0° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C13 | H12 | 180.0° | 179.9° |
| C18 | C19 | C20 | H13 | 180.0° | 180.0° |
| C19 | C18 | C13 | N2 | 175.2° | 178.2° |
| C19 | C18 | C13 | C12 | 1.0° | 1.3° |
| C18 | C19 | C20 | C21 | 0.7° | 0.8° |
| C18 | C19 | C20 | H14 | 179.2° | 179.2° |
| C13 | C18 | C19 | C20 | 0.1° | 0.2° |
| C18 | C13 | N2 | C12 | 175.8° | 179.5° |
| C18 | C13 | N2 | C14 | 167.4° | 139.9° |
| C18 | C13 | C12 | C21 | 1.1° | 2.2° |
| C18 | C13 | C12 | N1 | 174.0° | 175.2° |
| C18 | C13 | N2 | H9 | 12.5° | 40.0° |
| C13 | C18 | C19 | H13 | 179.9° | 179.8° |
| C19 | C20 | C21 | H14 | 180.0° | 180.0° |
| C19 | C20 | C21 | C12 | 0.6° | 0.1° |
| C20 | C19 | C18 | H12 | 179.9° | 179.9° |
| C19 | C20 | C21 | H15 | 179.4° | 179.9° |
| C13 | N2 | C14 | H9 | 180.0° | 179.9° |
| C13 | N2 | C14 | O4 | 169.5° | 178.9° |
| C13 | N2 | C14 | C15 | 11.0° | 1.5° |
| N2 | C13 | C12 | C21 | 174.6° | 177.3° |
| N2 | C13 | C12 | N1 | 1.7° | 5.2° |
| N2 | C13 | C18 | H12 | 4.8° | 1.8° |
| N2 | C14 | O4 | C15 | 179.5° | 179.7° |
| C14 | N2 | C13 | C12 | 8.4° | 40.6° |
| N2 | C14 | C15 | C16 | 153.4° | 141.6° |
| N2 | C14 | C15 | C11 | 31.1° | 38.6° |
| O4 | C14 | C15 | C16 | 26.0° | 38.7° |
| O4 | C14 | C15 | C11 | 149.4° | 141.1° |
| O4 | C14 | N2 | H9 | 10.5° | 1.1° |
| C13 | C12 | C21 | C20 | 0.3° | 1.6° |
| C13 | C12 | C21 | N1 | 173.8° | 177.5° |
| C13 | C12 | N1 | C11 | 15.2° | 60.9° |
| C12 | C13 | N2 | H9 | 171.6° | 139.5° |
| C12 | C13 | C18 | H12 | 179.0° | 178.6° |
| C13 | C12 | C21 | H15 | 179.7° | 178.4° |
| C13 | C12 | N1 | H8 | 164.8° | 119.1° |
| C20 | C21 | C12 | H15 | 180.0° | 180.0° |
| C20 | C21 | C12 | N1 | 174.1° | 175.9° |
| C21 | C20 | C19 | H13 | 179.3° | 179.2° |
| C14 | C15 | C16 | C11 | 175.9° | 179.8° |
| C14 | C15 | C16 | C17 | 172.6° | 177.9° |
| C14 | C15 | C11 | N1 | 21.2° | 4.5° |
| C14 | C15 | C11 | C10 | 169.9° | 176.8° |
| C15 | C14 | N2 | H9 | 169.0° | 178.6° |
| C14 | C15 | C16 | H10 | 7.4° | 2.1° |
| C15 | C16 | C17 | H10 | 180.0° | 180.0° |
| C15 | C16 | C17 | C9 | 1.1° | 0.2° |
| C16 | C15 | C11 | N1 | 163.5° | 175.8° |
| C16 | C15 | C11 | C10 | 5.4° | 3.0° |
| C15 | C16 | C17 | H11 | 178.9° | 179.8° |
| C17 | C16 | C15 | C11 | 3.2° | 1.9° |
| C16 | C17 | C9 | H11 | 180.0° | 180.0° |
| C16 | C17 | C9 | C10 | 3.1° | 1.2° |
| C16 | C17 | C9 | C4 | 175.0° | 179.0° |
| C15 | C11 | N1 | C12 | 7.3° | 60.0° |
| C15 | C11 | N1 | C10 | 169.4° | 178.7° |
| C15 | C11 | C10 | C9 | 3.5° | 2.0° |
| C15 | C11 | N1 | H8 | 172.7° | 120.0° |
| C15 | C11 | C10 | H7 | 176.5° | 178.0° |
| C11 | C15 | C16 | H10 | 176.8° | 178.1° |
| C21 | C12 | N1 | C11 | 157.9° | 116.6° |
| C12 | C21 | C20 | H14 | 179.4° | 179.9° |
| C21 | C12 | N1 | H8 | 22.1° | 63.5° |
| C12 | N1 | C11 | H8 | 180.0° | 179.9° |
| C12 | N1 | C11 | C10 | 162.1° | 118.8° |
| N1 | C12 | C21 | H15 | 5.9° | 4.1° |
| C17 | C9 | C10 | C11 | 0.8° | 0.1° |
| C17 | C9 | C10 | C4 | 178.0° | 179.8° |
| C17 | C9 | C4 | C5 | 144.9° | 180.0° |
| C17 | C9 | C4 | C3 | 34.7° | 0.3° |
| C17 | C9 | C10 | H7 | 179.2° | 179.9° |
| C9 | C17 | C16 | H10 | 178.9° | 179.8° |
| N1 | C11 | C10 | C9 | 166.7° | 176.7° |
| N1 | C11 | C10 | H7 | 13.4° | 3.2° |
| C11 | C10 | C9 | H7 | 180.0° | 180.0° |
| C11 | C10 | C9 | C4 | 177.2° | 179.9° |
| C10 | C11 | N1 | H8 | 17.9° | 61.3° |
| C10 | C9 | C4 | C5 | 37.2° | 0.2° |
| C10 | C9 | C4 | C3 | 143.2° | 179.5° |
| C10 | C9 | C17 | H11 | 176.9° | 178.8° |
| C9 | C4 | C5 | C3 | 179.6° | 179.7° |
| C9 | C4 | C5 | C6 | 179.5° | 180.0° |
| C9 | C4 | C3 | C2 | 178.8° | 179.9° |
| C4 | C9 | C10 | H7 | 2.8° | 0.0° |
| C4 | C9 | C17 | H11 | 5.0° | 1.0° |
| C9 | C4 | C3 | H4 | 1.2° | 0.0° |
| C9 | C4 | C5 | H5 | 0.5° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.3° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C4 | C3 | H4 | 179.2° | 179.7° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 1.8° | 0.0° |
| C4 | C3 | C2 | O1 | 177.4° | 179.9° |
| C3 | C4 | C5 | H5 | 179.9° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 1.1° | 0.3° |
| C5 | C6 | C7 | C8 | 175.5° | 180.0° |
| C3 | C2 | O1 | C1 | 12.0° | 0.1° |
| C3 | C2 | C7 | C6 | 1.9° | 0.3° |
| C3 | C2 | C7 | O1 | 179.1° | 179.9° |
| C3 | C2 | C7 | C8 | 174.6° | 179.9° |
| C1 | O1 | C2 | C7 | 167.2° | 180.0° |
| O1 | C1 | H3 | H2 | 120.0° | 120.1° |
| O1 | C1 | H3 | H1 | 120.0° | 119.9° |
| O1 | C1 | H2 | H1 | 120.0° | 120.0° |
| C6 | C7 | C2 | C8 | 176.5° | 179.8° |
| C6 | C7 | C2 | O1 | 177.3° | 179.8° |
| C6 | C7 | C8 | O2 | 140.6° | 180.0° |
| C6 | C7 | C8 | O3 | 40.1° | 0.0° |
| C7 | C6 | C5 | H5 | 179.8° | 180.0° |
| C2 | C7 | C8 | O2 | 42.9° | 0.2° |
| C2 | C7 | C8 | O3 | 136.4° | 179.7° |
| C7 | C2 | C3 | H4 | 178.3° | 180.0° |
| C2 | C7 | C6 | H6 | 178.9° | 179.7° |
| O1 | C2 | C7 | C8 | 6.3° | 0.0° |
| O1 | C2 | C3 | H4 | 2.6° | 0.1° |
| C2 | O1 | C1 | H3 | 180.0° | 60.1° |
| C2 | O1 | C1 | H2 | 60.0° | 59.9° |
| C2 | O1 | C1 | H1 | 60.0° | 180.0° |
| C7 | C8 | O2 | O3 | 179.2° | 180.0° |
| C8 | C7 | C6 | H6 | 4.5° | 0.0° |
| C7 | C8 | O3 | H16 | 179.2° | 180.0° |
| O2 | C8 | O3 | H16 | 0.0° | 0.0° |
| H12 | C18 | C19 | H13 | 0.1° | 0.1° |
| H13 | C19 | C20 | H14 | 0.7° | 0.8° |
| H14 | C20 | C21 | H15 | 0.6° | 0.1° |
| H10 | C16 | C17 | H11 | 1.1° | 0.2° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| H3 | C1 | H2 | H1 | 120.0° | 119.9° |
