K58
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | C24 | doub | 1.21Å | 1.22Å | |
| C24 | O26 | sing | 1.35Å | 1.35Å | |
| C24 | C21 | sing | 1.48Å | 1.48Å | |
| C20 | C21 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| O8 | C6 | doub | 1.22Å | 1.23Å | |
| C17 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.53Å | |
| C10 | N2 | sing | 1.46Å | 1.46Å | |
| C16 | N9 | sing | 1.46Å | 1.47Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C6 | N9 | sing | 1.35Å | 1.35Å | |
| C6 | C1 | sing | 1.47Å | 1.47Å | |
| N2 | C1 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | N4 | sing | 1.28Å | 1.28Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C5 | doub | 1.32Å | 1.31Å | Aromatic |
| C3 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| N9 | H18 | sing | 0.97Å | 1.00Å | |
| O26 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | C24 | O26 | 120.5° | 120.0° |
| O25 | C24 | C21 | 121.2° | 120.0° |
| O26 | C24 | C21 | 118.2° | 120.0° |
| C24 | O26 | H19 | 109.5° | 117.0° |
| C24 | C21 | C20 | 121.4° | 120.2° |
| C24 | C21 | C22 | 119.4° | 120.2° |
| C21 | C20 | C19 | 119.7° | 119.9° |
| C20 | C21 | C22 | 119.2° | 119.7° |
| C21 | C20 | H6 | 120.2° | 120.0° |
| C20 | C19 | C17 | 121.1° | 120.2° |
| C19 | C20 | H6 | 120.1° | 120.1° |
| C20 | C19 | H11 | 119.5° | 119.9° |
| C21 | C22 | C23 | 120.5° | 119.9° |
| C21 | C22 | H7 | 119.8° | 120.1° |
| C19 | C17 | C23 | 119.2° | 120.3° |
| C19 | C17 | C16 | 119.1° | 119.8° |
| C17 | C19 | H11 | 119.5° | 119.9° |
| C22 | C23 | C17 | 120.4° | 120.1° |
| C23 | C22 | H7 | 119.7° | 120.1° |
| C22 | C23 | H12 | 119.8° | 119.9° |
| O8 | C6 | N9 | 120.6° | 120.0° |
| O8 | C6 | C1 | 120.5° | 120.0° |
| C23 | C17 | C16 | 121.7° | 119.8° |
| C17 | C23 | H12 | 119.8° | 120.0° |
| C17 | C16 | N9 | 110.8° | 109.4° |
| C17 | C16 | C18 | 111.2° | 109.5° |
| C17 | C16 | H17 | 108.5° | 109.5° |
| C10 | N2 | C1 | 126.0° | 125.1° |
| C10 | N2 | N4 | 123.5° | 125.1° |
| N2 | C10 | H1 | 109.5° | 109.5° |
| N2 | C10 | H2 | 109.5° | 109.5° |
| N2 | C10 | H3 | 109.5° | 109.5° |
| N9 | C16 | C18 | 108.4° | 109.5° |
| C16 | N9 | C6 | 119.8° | 120.0° |
| N9 | C16 | H17 | 109.4° | 109.4° |
| C16 | N9 | H18 | 120.1° | 120.0° |
| C16 | C18 | H14 | 109.5° | 109.4° |
| C16 | C18 | H15 | 109.5° | 109.4° |
| C16 | C18 | H16 | 109.5° | 109.5° |
| C18 | C16 | H17 | 108.5° | 109.5° |
| N9 | C6 | C1 | 118.9° | 120.0° |
| C6 | N9 | H18 | 120.1° | 120.0° |
| C6 | C1 | N2 | 125.8° | 126.8° |
| C6 | C1 | C3 | 128.3° | 126.8° |
| C1 | N2 | N4 | 110.4° | 109.9° |
| N2 | C1 | C3 | 105.9° | 106.5° |
| N2 | N4 | C5 | 110.6° | 110.8° |
| C1 | C3 | C5 | 105.0° | 105.3° |
| C1 | C3 | H13 | 127.5° | 127.4° |
| N4 | C5 | C3 | 108.0° | 107.5° |
| N4 | C5 | C7 | 124.4° | 126.2° |
| C3 | C5 | C7 | 127.5° | 126.2° |
| C5 | C3 | H13 | 127.5° | 127.3° |
| C5 | C7 | C11 | 119.8° | 120.1° |
| C5 | C7 | C12 | 120.7° | 120.1° |
| C11 | C7 | C12 | 119.5° | 119.8° |
| C7 | C11 | C13 | 118.7° | 119.9° |
| C7 | C11 | H9 | 120.6° | 120.1° |
| C7 | C12 | C14 | 120.8° | 119.9° |
| C7 | C12 | H10 | 119.6° | 120.1° |
| C11 | C13 | C15 | 121.6° | 120.1° |
| C11 | C13 | H4 | 119.2° | 119.9° |
| C13 | C11 | H9 | 120.6° | 120.1° |
| C12 | C14 | C15 | 119.5° | 120.1° |
| C12 | C14 | H8 | 120.3° | 120.0° |
| C14 | C12 | H10 | 119.6° | 120.1° |
| C13 | C15 | C14 | 119.9° | 120.2° |
| C15 | C13 | H4 | 119.2° | 120.0° |
| C13 | C15 | H5 | 120.0° | 119.9° |
| C14 | C15 | H5 | 120.1° | 119.9° |
| C15 | C14 | H8 | 120.2° | 119.9° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.4° | 109.4° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.4° | 109.5° |
| H14 | C18 | H16 | 109.4° | 109.4° |
| H15 | C18 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | C24 | O26 | C21 | 177.9° | 179.9° |
| O25 | C24 | C21 | C20 | 17.5° | 0.0° |
| O25 | C24 | C21 | C22 | 163.9° | 179.8° |
| O25 | C24 | O26 | H19 | 0.0° | 0.1° |
| O26 | C24 | C21 | C20 | 160.4° | 180.0° |
| O26 | C24 | C21 | C22 | 18.3° | 0.3° |
| C24 | C21 | C20 | C22 | 178.7° | 179.8° |
| C24 | C21 | C20 | C19 | 178.5° | 180.0° |
| C24 | C21 | C22 | C23 | 177.8° | 179.8° |
| C24 | C21 | C20 | H6 | 1.5° | 0.2° |
| C24 | C21 | C22 | H7 | 2.2° | 0.2° |
| C21 | C24 | O26 | H19 | 177.9° | 180.0° |
| C21 | C20 | C19 | H6 | 180.0° | 179.8° |
| C21 | C20 | C19 | C17 | 0.4° | 0.0° |
| C20 | C21 | C22 | C23 | 0.9° | 0.5° |
| C20 | C21 | C22 | H7 | 179.0° | 180.0° |
| C21 | C20 | C19 | H11 | 179.6° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.2° |
| C20 | C19 | C17 | H11 | 180.0° | 180.0° |
| C20 | C19 | C17 | C23 | 0.3° | 0.0° |
| C20 | C19 | C17 | C16 | 178.9° | 179.7° |
| C21 | C22 | C23 | H7 | 180.0° | 179.6° |
| C21 | C22 | C23 | C17 | 1.1° | 0.5° |
| C22 | C21 | C20 | H6 | 179.8° | 180.0° |
| C21 | C22 | C23 | H12 | 178.9° | 179.5° |
| C19 | C17 | C23 | C22 | 0.5° | 0.2° |
| C19 | C17 | C23 | C16 | 179.1° | 179.7° |
| C19 | C17 | C16 | N9 | 130.7° | 40.3° |
| C19 | C17 | C16 | C18 | 108.7° | 79.7° |
| C17 | C19 | C20 | H6 | 179.6° | 179.8° |
| C19 | C17 | C23 | H12 | 179.5° | 179.7° |
| C19 | C17 | C16 | H17 | 10.5° | 160.3° |
| C22 | C23 | C17 | H12 | 180.0° | 179.9° |
| C22 | C23 | C17 | C16 | 179.6° | 179.9° |
| O8 | C6 | N9 | C16 | 0.0° | 4.7° |
| O8 | C6 | N9 | C1 | 177.6° | 180.0° |
| O8 | C6 | C1 | N2 | 25.9° | 2.9° |
| O8 | C6 | C1 | C3 | 155.7° | 177.0° |
| O8 | C6 | N9 | H18 | 180.0° | 175.3° |
| C23 | C17 | C16 | N9 | 50.2° | 140.0° |
| C23 | C17 | C16 | C18 | 70.4° | 100.0° |
| C17 | C23 | C22 | H7 | 178.9° | 180.0° |
| C23 | C17 | C19 | H11 | 179.7° | 180.0° |
| C23 | C17 | C16 | H17 | 170.3° | 20.0° |
| C17 | C16 | N9 | C18 | 122.3° | 120.0° |
| C17 | C16 | N9 | H17 | 119.6° | 120.0° |
| C17 | C16 | C18 | H17 | 119.3° | 120.0° |
| C17 | C16 | N9 | C6 | 73.1° | 155.0° |
| C16 | C17 | C19 | H11 | 1.1° | 0.3° |
| C16 | C17 | C23 | H12 | 0.4° | 0.0° |
| C17 | C16 | C18 | H14 | 180.0° | 60.0° |
| C17 | C16 | C18 | H15 | 60.0° | 60.0° |
| C17 | C16 | C18 | H16 | 60.0° | 180.0° |
| C17 | C16 | N9 | H18 | 106.8° | 25.0° |
| C10 | N2 | C1 | C6 | 3.5° | 0.0° |
| C10 | N2 | C1 | N4 | 176.8° | 179.7° |
| C10 | N2 | C1 | C3 | 175.1° | 180.0° |
| C10 | N2 | N4 | C5 | 177.3° | 179.8° |
| N2 | C10 | H1 | H2 | 120.0° | 120.0° |
| N2 | C10 | H1 | H3 | 120.0° | 120.0° |
| N2 | C10 | H2 | H3 | 120.0° | 120.0° |
| N9 | C16 | C18 | H17 | 118.7° | 120.0° |
| C16 | N9 | C6 | H18 | 180.0° | 180.0° |
| C16 | N9 | C6 | C1 | 177.5° | 175.3° |
| N9 | C16 | C18 | H14 | 57.9° | 180.0° |
| N9 | C16 | C18 | H15 | 177.9° | 60.0° |
| N9 | C16 | C18 | H16 | 62.1° | 60.1° |
| C18 | C16 | N9 | C6 | 164.6° | 85.0° |
| C16 | C18 | H14 | H15 | 120.0° | 120.0° |
| C16 | C18 | H14 | H16 | 120.0° | 120.0° |
| C16 | C18 | H15 | H16 | 120.0° | 120.0° |
| C18 | C16 | N9 | H18 | 15.4° | 95.0° |
| N9 | C6 | C1 | N2 | 156.5° | 177.0° |
| N9 | C6 | C1 | C3 | 21.9° | 3.0° |
| C6 | N9 | C16 | H17 | 46.5° | 35.0° |
| C6 | C1 | N2 | C3 | 178.6° | 180.0° |
| C6 | C1 | N2 | N4 | 179.7° | 179.7° |
| C6 | C1 | C3 | C5 | 178.5° | 180.0° |
| C6 | C1 | C3 | H13 | 1.5° | 0.1° |
| C1 | C6 | N9 | H18 | 2.4° | 4.7° |
| C1 | N2 | N4 | C5 | 0.4° | 0.5° |
| N2 | C1 | C3 | C5 | 2.9° | 0.1° |
| C1 | N2 | C10 | H1 | 176.4° | 85.9° |
| C1 | N2 | C10 | H2 | 63.6° | 154.1° |
| C1 | N2 | C10 | H3 | 56.4° | 34.0° |
| N2 | C1 | C3 | H13 | 177.1° | 179.9° |
| N4 | N2 | C1 | C3 | 1.7° | 0.3° |
| N2 | N4 | C5 | C3 | 2.3° | 0.6° |
| N2 | N4 | C5 | C7 | 178.5° | 179.8° |
| N4 | N2 | C10 | H1 | 0.0° | 93.8° |
| N4 | N2 | C10 | H2 | 120.0° | 26.3° |
| N4 | N2 | C10 | H3 | 120.0° | 146.3° |
| C1 | C3 | C5 | N4 | 3.2° | 0.4° |
| C1 | C3 | C5 | H13 | 180.0° | 179.9° |
| C1 | C3 | C5 | C7 | 179.3° | 180.0° |
| N4 | C5 | C3 | C7 | 176.1° | 179.6° |
| N4 | C5 | C7 | C11 | 9.5° | 0.3° |
| N4 | C5 | C7 | C12 | 170.3° | 179.4° |
| N4 | C5 | C3 | H13 | 176.8° | 179.8° |
| C3 | C5 | C7 | C11 | 175.0° | 179.9° |
| C3 | C5 | C7 | C12 | 5.2° | 0.2° |
| C5 | C7 | C11 | C12 | 179.8° | 179.7° |
| C5 | C7 | C11 | C13 | 179.8° | 180.0° |
| C5 | C7 | C12 | C14 | 178.9° | 180.0° |
| C5 | C7 | C11 | H9 | 0.3° | 0.1° |
| C5 | C7 | C12 | H10 | 1.1° | 0.0° |
| C7 | C5 | C3 | H13 | 0.7° | 0.1° |
| C7 | C11 | C13 | H9 | 180.0° | 179.9° |
| C11 | C7 | C12 | C14 | 0.9° | 0.3° |
| C7 | C11 | C13 | C15 | 1.4° | 0.1° |
| C7 | C11 | C13 | H4 | 178.6° | 179.7° |
| C11 | C7 | C12 | H10 | 179.1° | 179.7° |
| C12 | C7 | C11 | C13 | 0.4° | 0.4° |
| C7 | C12 | C14 | H10 | 180.0° | 180.0° |
| C7 | C12 | C14 | C15 | 1.3° | 0.1° |
| C7 | C12 | C14 | H8 | 178.7° | 179.7° |
| C12 | C7 | C11 | H9 | 179.5° | 179.8° |
| C11 | C13 | C15 | H4 | 180.0° | 179.7° |
| C11 | C13 | C15 | C14 | 1.0° | 0.3° |
| C11 | C13 | C15 | H5 | 179.0° | 179.8° |
| C12 | C14 | C15 | C13 | 0.4° | 0.3° |
| C12 | C14 | C15 | H8 | 180.0° | 179.6° |
| C12 | C14 | C15 | H5 | 179.6° | 179.7° |
| C13 | C15 | C14 | H5 | 180.0° | 180.0° |
| C13 | C15 | C14 | H8 | 179.6° | 179.9° |
| C15 | C13 | C11 | H9 | 178.6° | 180.0° |
| C14 | C15 | C13 | H4 | 179.0° | 180.0° |
| C15 | C14 | C12 | H10 | 178.7° | 180.0° |
| H1 | C10 | H2 | H3 | 120.0° | 119.9° |
| H4 | C13 | C15 | H5 | 1.0° | 0.0° |
| H4 | C13 | C11 | H9 | 1.4° | 0.2° |
| H5 | C15 | C14 | H8 | 0.4° | 0.1° |
| H6 | C20 | C19 | H11 | 0.4° | 0.2° |
| H7 | C22 | C23 | H12 | 1.1° | 0.1° |
| H8 | C14 | C12 | H10 | 1.3° | 0.4° |
| H14 | C18 | H15 | H16 | 120.0° | 120.0° |
| H14 | C18 | C16 | H17 | 60.7° | 60.0° |
| H15 | C18 | C16 | H17 | 59.2° | 180.0° |
| H16 | C18 | C16 | H17 | 179.3° | 59.9° |
| H17 | C16 | N9 | H18 | 133.5° | 145.0° |
