H9K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| N2 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C13 | sing | 1.36Å | 1.35Å | Aromatic |
| C14 | C22 | sing | 1.49Å | 1.46Å | |
| C14 | C15 | sing | 1.40Å | 1.44Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C15 | doub | 1.36Å | 1.38Å | Aromatic |
| C13 | C10 | sing | 1.48Å | 1.48Å | |
| C15 | C16 | sing | 1.51Å | 1.45Å | |
| C19 | O2 | sing | 1.36Å | 1.37Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C4 | sing | 1.48Å | 1.49Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.36Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | N2 | C14 | 104.7° | 108.5° |
| N2 | N1 | C13 | 112.7° | 108.0° |
| N2 | N1 | H1 | 123.6° | 126.0° |
| N2 | C14 | C22 | 140.9° | 142.7° |
| N2 | C14 | C15 | 110.6° | 108.0° |
| C20 | C21 | C22 | 120.6° | 120.1° |
| C21 | C20 | C19 | 119.8° | 120.2° |
| C21 | C20 | H15 | 120.1° | 119.9° |
| C20 | C21 | H16 | 119.7° | 119.9° |
| C21 | C22 | C14 | 133.5° | 131.0° |
| C21 | C22 | C17 | 119.4° | 119.5° |
| C22 | C21 | H16 | 119.7° | 120.0° |
| N1 | C13 | C15 | 106.9° | 107.4° |
| N1 | C13 | C10 | 123.4° | 126.3° |
| C13 | N1 | H1 | 123.6° | 126.0° |
| C22 | C14 | C15 | 108.5° | 109.2° |
| C14 | C22 | C17 | 107.1° | 109.4° |
| C14 | C15 | C13 | 105.1° | 108.1° |
| C14 | C15 | C16 | 109.0° | 107.4° |
| C20 | C19 | O2 | 120.0° | 120.0° |
| C20 | C19 | C18 | 119.9° | 120.0° |
| C19 | C20 | H15 | 120.1° | 119.9° |
| C22 | C17 | C16 | 110.1° | 107.8° |
| C22 | C17 | C18 | 119.8° | 120.3° |
| C15 | C13 | C10 | 128.9° | 126.3° |
| C13 | C15 | C16 | 145.8° | 144.5° |
| C13 | C10 | C9 | 120.9° | 120.0° |
| C13 | C10 | C11 | 120.7° | 120.0° |
| C15 | C16 | C17 | 104.6° | 106.1° |
| C15 | C16 | H12 | 110.7° | 110.2° |
| C15 | C16 | H11 | 110.7° | 110.1° |
| O2 | C19 | C18 | 120.1° | 120.0° |
| C19 | O2 | H14 | 109.5° | 114.0° |
| C19 | C18 | C17 | 120.5° | 120.0° |
| C19 | C18 | H13 | 119.7° | 120.0° |
| C16 | C17 | C18 | 129.9° | 132.0° |
| C17 | C16 | H12 | 110.7° | 110.1° |
| C17 | C16 | H11 | 110.6° | 110.1° |
| C17 | C18 | H13 | 119.7° | 120.0° |
| C10 | C9 | C8 | 120.7° | 120.0° |
| C9 | C10 | C11 | 118.3° | 120.0° |
| C10 | C9 | H8 | 119.6° | 120.0° |
| C9 | C8 | C7 | 121.8° | 120.0° |
| C8 | C9 | H8 | 119.7° | 120.0° |
| C9 | C8 | H7 | 119.1° | 120.0° |
| C10 | C11 | C12 | 120.6° | 120.0° |
| C10 | C11 | H9 | 119.7° | 120.0° |
| C8 | C7 | C12 | 117.1° | 120.0° |
| C8 | C7 | C4 | 121.2° | 120.0° |
| C7 | C8 | H7 | 119.1° | 120.0° |
| C11 | C12 | C7 | 121.4° | 120.0° |
| C12 | C11 | H9 | 119.7° | 120.0° |
| C11 | C12 | H10 | 119.3° | 120.0° |
| C12 | C7 | C4 | 121.4° | 120.0° |
| C7 | C12 | H10 | 119.3° | 120.0° |
| C7 | C4 | C3 | 120.9° | 120.1° |
| C7 | C4 | C5 | 120.8° | 120.1° |
| C3 | C4 | C5 | 117.0° | 119.8° |
| C4 | C3 | C2 | 121.8° | 120.0° |
| C4 | C3 | H4 | 119.1° | 120.0° |
| C4 | C5 | C6 | 121.6° | 120.0° |
| C4 | C5 | H5 | 119.2° | 120.0° |
| C3 | C2 | C1 | 119.8° | 120.0° |
| C2 | C3 | H4 | 119.1° | 120.0° |
| C3 | C2 | H3 | 120.1° | 120.0° |
| C5 | C6 | C1 | 120.0° | 120.1° |
| C6 | C5 | H5 | 119.2° | 120.0° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| C2 | C1 | C6 | 119.6° | 120.2° |
| C2 | C1 | O1 | 120.9° | 119.9° |
| C1 | C2 | H3 | 120.1° | 120.0° |
| C6 | C1 | O1 | 119.3° | 119.9° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| H12 | C16 | H11 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C13 | H1 | 180.0° | 179.9° |
| N1 | N2 | C14 | C22 | 179.3° | 180.0° |
| N1 | N2 | C14 | C15 | 0.3° | 0.0° |
| N2 | N1 | C13 | C15 | 0.0° | 0.0° |
| N2 | N1 | C13 | C10 | 170.6° | 180.0° |
| N2 | C14 | C22 | C21 | 4.8° | 0.1° |
| C14 | N2 | N1 | C13 | 0.2° | 0.0° |
| N2 | C14 | C22 | C15 | 178.9° | 180.0° |
| N2 | C14 | C22 | C17 | 172.7° | 179.8° |
| N2 | C14 | C15 | C13 | 0.3° | 0.0° |
| N2 | C14 | C15 | C16 | 177.1° | 179.8° |
| C14 | N2 | N1 | H1 | 179.7° | 180.0° |
| C20 | C21 | C22 | H16 | 180.0° | 179.9° |
| C20 | C21 | C22 | C14 | 178.0° | 180.0° |
| C21 | C20 | C19 | H15 | 180.0° | 179.9° |
| C20 | C21 | C22 | C17 | 0.8° | 0.1° |
| C21 | C20 | C19 | O2 | 178.5° | 180.0° |
| C21 | C20 | C19 | C18 | 0.4° | 0.4° |
| C21 | C22 | C14 | C17 | 177.5° | 179.8° |
| C21 | C22 | C14 | C15 | 176.3° | 179.9° |
| C22 | C21 | C20 | C19 | 1.8° | 0.1° |
| C21 | C22 | C17 | C16 | 174.3° | 180.0° |
| C21 | C22 | C17 | C18 | 1.6° | 0.2° |
| C22 | C21 | C20 | H15 | 178.2° | 180.0° |
| N1 | C13 | C15 | C14 | 0.2° | 0.0° |
| N1 | C13 | C15 | C10 | 169.9° | 179.9° |
| N1 | C13 | C15 | C16 | 175.4° | 179.7° |
| N1 | C13 | C10 | C9 | 6.4° | 134.7° |
| N1 | C13 | C10 | C11 | 177.8° | 45.0° |
| C22 | C14 | C15 | C13 | 179.6° | 180.0° |
| C22 | C14 | C15 | C16 | 2.2° | 0.2° |
| C14 | C22 | C17 | C16 | 7.9° | 0.2° |
| C14 | C22 | C17 | C18 | 176.2° | 180.0° |
| C14 | C22 | C21 | H16 | 2.0° | 0.1° |
| C15 | C14 | C22 | C17 | 6.3° | 0.2° |
| C14 | C15 | C13 | C16 | 175.6° | 179.7° |
| C14 | C15 | C13 | C10 | 170.1° | 180.0° |
| C14 | C15 | C16 | C17 | 2.4° | 0.1° |
| C14 | C15 | C16 | H12 | 121.6° | 119.3° |
| C14 | C15 | C16 | H11 | 116.8° | 119.1° |
| C20 | C19 | O2 | C18 | 178.1° | 179.6° |
| C20 | C19 | C18 | C17 | 2.0° | 0.4° |
| C20 | C19 | O2 | H14 | 180.0° | 90.3° |
| C20 | C19 | C18 | H13 | 178.1° | 179.7° |
| C19 | C20 | C21 | H16 | 178.2° | 180.0° |
| C22 | C17 | C16 | C15 | 6.5° | 0.1° |
| C22 | C17 | C18 | C19 | 3.0° | 0.1° |
| C22 | C17 | C16 | C18 | 175.3° | 179.8° |
| C22 | C17 | C18 | H13 | 177.0° | 180.0° |
| C17 | C22 | C21 | H16 | 179.2° | 179.8° |
| C22 | C17 | C16 | H12 | 125.7° | 119.2° |
| C22 | C17 | C16 | H11 | 112.8° | 119.2° |
| C13 | C15 | C16 | C17 | 173.1° | 179.8° |
| C15 | C13 | C10 | C9 | 162.1° | 45.4° |
| C15 | C13 | C10 | C11 | 13.7° | 134.9° |
| C15 | C13 | N1 | H1 | 180.0° | 180.0° |
| C13 | C15 | C16 | H12 | 53.9° | 61.1° |
| C13 | C15 | C16 | H11 | 67.7° | 60.6° |
| C10 | C13 | C15 | C16 | 5.5° | 0.4° |
| C13 | C10 | C9 | C11 | 176.0° | 179.7° |
| C13 | C10 | C9 | C8 | 173.7° | 180.0° |
| C13 | C10 | C11 | C12 | 173.6° | 180.0° |
| C10 | C13 | N1 | H1 | 9.4° | 0.1° |
| C13 | C10 | C9 | H8 | 6.3° | 0.0° |
| C13 | C10 | C11 | H9 | 6.5° | 0.0° |
| C15 | C16 | C17 | H12 | 119.2° | 119.2° |
| C15 | C16 | C17 | H11 | 119.2° | 119.2° |
| C15 | C16 | C17 | C18 | 178.2° | 179.8° |
| C15 | C16 | H12 | H11 | 122.3° | 121.7° |
| O2 | C19 | C18 | C17 | 176.1° | 180.0° |
| O2 | C19 | C18 | H13 | 3.8° | 0.1° |
| O2 | C19 | C20 | H15 | 1.5° | 0.1° |
| C19 | C18 | C17 | C16 | 171.9° | 179.7° |
| C19 | C18 | C17 | H13 | 180.0° | 179.9° |
| C18 | C19 | O2 | H14 | 1.9° | 90.0° |
| C18 | C19 | C20 | H15 | 179.6° | 179.7° |
| C16 | C17 | C18 | H13 | 8.0° | 0.2° |
| C17 | C16 | H12 | H11 | 122.2° | 121.6° |
| C18 | C17 | C16 | H12 | 58.9° | 60.6° |
| C18 | C17 | C16 | H11 | 62.6° | 61.0° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C9 | C10 | C11 | C12 | 2.4° | 0.3° |
| C10 | C9 | C8 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | H9 | 177.6° | 179.7° |
| C8 | C9 | C10 | C11 | 2.2° | 0.3° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 2.1° | 0.3° |
| C9 | C8 | C7 | C4 | 171.0° | 180.0° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 0.3° | 0.0° |
| C11 | C10 | C9 | H8 | 177.8° | 179.7° |
| C10 | C11 | C12 | H10 | 179.7° | 180.0° |
| C8 | C7 | C12 | C11 | 1.9° | 0.3° |
| C8 | C7 | C12 | C4 | 173.1° | 179.7° |
| C8 | C7 | C4 | C3 | 15.1° | 180.0° |
| C8 | C7 | C4 | C5 | 151.4° | 0.3° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C7 | C12 | H10 | 178.1° | 179.7° |
| C11 | C12 | C7 | H10 | 180.0° | 180.0° |
| C11 | C12 | C7 | C4 | 171.2° | 180.0° |
| C12 | C7 | C4 | C3 | 157.7° | 0.3° |
| C12 | C7 | C4 | C5 | 35.8° | 180.0° |
| C12 | C7 | C8 | H7 | 178.0° | 179.7° |
| C7 | C12 | C11 | H9 | 179.6° | 180.0° |
| C7 | C4 | C3 | C5 | 167.0° | 179.7° |
| C7 | C4 | C3 | C2 | 163.2° | 180.0° |
| C7 | C4 | C5 | C6 | 163.5° | 179.9° |
| C4 | C7 | C8 | H7 | 9.0° | 0.0° |
| C4 | C7 | C12 | H10 | 8.8° | 0.0° |
| C7 | C4 | C3 | H4 | 16.8° | 0.1° |
| C7 | C4 | C5 | H5 | 16.5° | 0.0° |
| C4 | C3 | C2 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 3.5° | 0.2° |
| C4 | C3 | C2 | C1 | 1.4° | 0.0° |
| C4 | C3 | C2 | H3 | 178.6° | 180.0° |
| C3 | C4 | C5 | H5 | 176.5° | 179.7° |
| C5 | C4 | C3 | C2 | 3.9° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.7° | 0.0° |
| C5 | C4 | C3 | H4 | 176.1° | 179.8° |
| C4 | C5 | C6 | H6 | 179.3° | 180.0° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 1.5° | 0.2° |
| C3 | C2 | C1 | O1 | 177.1° | 179.9° |
| C5 | C6 | C1 | C2 | 1.9° | 0.3° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | O1 | 177.6° | 179.9° |
| C2 | C1 | C6 | O1 | 175.7° | 179.8° |
| C1 | C2 | C3 | H4 | 178.6° | 180.0° |
| C2 | C1 | C6 | H6 | 178.1° | 179.8° |
| C2 | C1 | O1 | H2 | 180.0° | 90.0° |
| C6 | C1 | C2 | H3 | 178.5° | 179.8° |
| C1 | C6 | C5 | H5 | 179.3° | 179.9° |
| C6 | C1 | O1 | H2 | 4.3° | 89.8° |
| O1 | C1 | C2 | H3 | 2.8° | 0.0° |
| O1 | C1 | C6 | H6 | 2.4° | 0.0° |
| H15 | C20 | C21 | H16 | 1.8° | 0.1° |
| H8 | C9 | C8 | H7 | 0.0° | 0.0° |
| H9 | C11 | C12 | H10 | 0.3° | 0.0° |
| H4 | C3 | C2 | H3 | 1.4° | 0.0° |
| H5 | C5 | C6 | H6 | 0.7° | 0.1° |
