KZI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C14 | doub | 1.22Å | 1.21Å | |
| O2 | C19 | sing | 1.36Å | 1.37Å | |
| O2 | C21 | sing | 1.43Å | 1.44Å | |
| O3 | C23 | sing | 1.36Å | 1.38Å | |
| O3 | C27 | sing | 1.43Å | 1.43Å | |
| N4 | C13 | doub | 1.33Å | 1.35Å | Aromatic |
| N4 | C22 | sing | 1.33Å | 1.35Å | Aromatic |
| N5 | C20 | sing | 1.46Å | 1.46Å | |
| N5 | C22 | sing | 1.38Å | 1.35Å | |
| N6 | C14 | sing | 1.35Å | 1.35Å | |
| N8 | C15 | sing | 1.31Å | 1.33Å | Aromatic |
| N8 | C17 | doub | 1.33Å | 1.34Å | Aromatic |
| N9 | C13 | sing | 1.38Å | 1.35Å | |
| N9 | C18 | sing | 1.40Å | 1.36Å | |
| C10 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C20 | sing | 1.53Å | 1.53Å | |
| C11 | C25 | sing | 1.53Å | 1.53Å | |
| C12 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C17 | sing | 1.40Å | 1.49Å | Aromatic |
| C14 | C17 | sing | 1.47Å | 1.50Å | |
| C15 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C24 | sing | 1.53Å | 1.54Å | |
| C24 | C28 | sing | 1.53Å | 1.52Å | |
| C24 | N42 | sing | 1.47Å | 1.45Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C26 | C28 | sing | 1.53Å | 1.53Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N6 | HN6A | sing | 0.97Å | 1.00Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| N42 | HN42 | sing | 1.01Å | 1.00Å | |
| N42 | HN4A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C14 | N6 | 123.8° | 120.0° |
| O1 | C14 | C17 | 116.0° | 120.0° |
| C19 | O2 | C21 | 117.5° | 117.0° |
| O2 | C19 | C10 | 119.1° | 120.0° |
| O2 | C19 | C16 | 119.6° | 120.0° |
| O2 | C21 | H21 | 109.5° | 109.5° |
| O2 | C21 | H21A | 109.5° | 109.5° |
| O2 | C21 | H21B | 109.5° | 109.5° |
| C23 | O3 | C27 | 121.1° | 117.0° |
| O3 | C23 | C10 | 120.1° | 120.0° |
| O3 | C23 | C12 | 120.2° | 120.0° |
| O3 | C27 | H27 | 109.5° | 109.5° |
| O3 | C27 | H27A | 109.5° | 109.5° |
| O3 | C27 | H27B | 109.5° | 109.5° |
| C13 | N4 | C22 | 120.2° | 119.9° |
| N4 | C13 | N9 | 121.6° | 120.1° |
| N4 | C13 | C17 | 117.9° | 119.8° |
| N4 | C22 | N5 | 120.5° | 120.0° |
| N4 | C22 | C15 | 120.9° | 120.1° |
| C20 | N5 | C22 | 123.6° | 120.0° |
| N5 | C20 | C11 | 107.0° | 109.5° |
| N5 | C20 | C24 | 110.2° | 109.5° |
| C20 | N5 | HN5 | 105.0° | 120.0° |
| N5 | C20 | H20 | 112.4° | 109.4° |
| N5 | C22 | C15 | 118.6° | 119.9° |
| C22 | N5 | HN5 | 105.0° | 120.0° |
| N6 | C14 | C17 | 120.3° | 120.0° |
| C14 | N6 | HN6 | 120.0° | 120.0° |
| C14 | N6 | HN6A | 120.0° | 120.0° |
| C15 | N8 | C17 | 120.2° | 120.1° |
| N8 | C15 | C22 | 121.4° | 120.3° |
| N8 | C15 | H15 | 119.3° | 119.9° |
| N8 | C17 | C13 | 119.5° | 119.8° |
| N8 | C17 | C14 | 118.4° | 120.1° |
| C13 | N9 | C18 | 127.5° | 120.0° |
| N9 | C13 | C17 | 120.5° | 120.1° |
| C13 | N9 | HN9 | 116.2° | 120.0° |
| N9 | C18 | C12 | 123.7° | 120.0° |
| N9 | C18 | C16 | 117.5° | 120.0° |
| C18 | N9 | HN9 | 116.3° | 120.0° |
| C19 | C10 | C23 | 118.5° | 120.0° |
| C10 | C19 | C16 | 121.2° | 120.0° |
| C19 | C10 | H10 | 120.7° | 120.0° |
| C10 | C23 | C12 | 119.7° | 120.0° |
| C23 | C10 | H10 | 120.7° | 120.0° |
| C20 | C11 | C25 | 114.9° | 109.5° |
| C11 | C20 | C24 | 114.1° | 109.5° |
| C20 | C11 | H11 | 107.7° | 109.5° |
| C20 | C11 | H11A | 107.7° | 109.5° |
| C11 | C20 | H20 | 108.3° | 109.5° |
| C11 | C25 | C26 | 112.3° | 109.5° |
| C25 | C11 | H11 | 107.7° | 109.5° |
| C25 | C11 | H11A | 107.7° | 109.4° |
| C11 | C25 | H25 | 108.5° | 109.4° |
| C11 | C25 | H25A | 108.5° | 109.5° |
| C18 | C12 | C23 | 121.1° | 120.0° |
| C12 | C18 | C16 | 118.8° | 120.0° |
| C18 | C12 | H12 | 119.5° | 120.0° |
| C23 | C12 | H12 | 119.4° | 120.0° |
| C13 | C17 | C14 | 122.1° | 120.1° |
| C22 | C15 | H15 | 119.3° | 119.9° |
| C18 | C16 | C19 | 120.6° | 120.0° |
| C18 | C16 | H16 | 119.7° | 120.0° |
| C19 | C16 | H16 | 119.7° | 120.0° |
| C20 | C24 | C28 | 112.4° | 109.4° |
| C20 | C24 | N42 | 110.2° | 109.5° |
| C24 | C20 | H20 | 105.0° | 109.4° |
| C20 | C24 | H24 | 106.9° | 109.5° |
| C28 | C24 | N42 | 109.2° | 109.5° |
| C24 | C28 | C26 | 108.1° | 109.5° |
| C28 | C24 | H24 | 107.9° | 109.4° |
| C24 | C28 | H28 | 110.0° | 109.4° |
| C24 | C28 | H28A | 109.9° | 109.5° |
| N42 | C24 | H24 | 110.2° | 109.5° |
| C24 | N42 | HN42 | 109.5° | 111.0° |
| C24 | N42 | HN4A | 109.5° | 111.0° |
| C25 | C26 | C28 | 110.2° | 109.5° |
| C26 | C25 | H25 | 108.5° | 109.4° |
| C26 | C25 | H25A | 108.6° | 109.5° |
| C25 | C26 | H26 | 109.2° | 109.4° |
| C25 | C26 | H26A | 109.3° | 109.4° |
| C28 | C26 | H26 | 109.2° | 109.5° |
| C28 | C26 | H26A | 109.2° | 109.5° |
| C26 | C28 | H28 | 109.9° | 109.5° |
| C26 | C28 | H28A | 109.9° | 109.5° |
| HN6 | N6 | HN6A | 120.0° | 120.0° |
| H11 | C11 | H11A | 111.2° | 109.4° |
| H21 | C21 | H21A | 109.4° | 109.4° |
| H21 | C21 | H21B | 109.5° | 109.5° |
| H21A | C21 | H21B | 109.5° | 109.5° |
| H25 | C25 | H25A | 110.4° | 109.5° |
| H26 | C26 | H26A | 109.7° | 109.4° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| H27 | C27 | H27B | 109.5° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.4° |
| H28 | C28 | H28A | 109.0° | 109.5° |
| HN42 | N42 | HN4A | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C14 | N6 | C17 | 179.3° | 179.9° |
| O1 | C14 | C17 | N8 | 176.2° | 172.3° |
| O1 | C14 | C17 | C13 | 5.0° | 7.6° |
| O1 | C14 | N6 | HN6 | 0.0° | 0.1° |
| O1 | C14 | N6 | HN6A | 180.0° | 180.0° |
| O2 | C19 | C10 | C16 | 178.1° | 180.0° |
| O2 | C19 | C10 | C23 | 179.1° | 179.9° |
| O2 | C19 | C16 | C18 | 178.8° | 180.0° |
| O2 | C19 | C10 | H10 | 1.0° | 0.3° |
| O2 | C19 | C16 | H16 | 1.2° | 0.0° |
| C19 | O2 | C21 | H21 | 180.0° | 60.0° |
| C19 | O2 | C21 | H21A | 60.0° | 60.0° |
| C19 | O2 | C21 | H21B | 60.0° | 180.0° |
| C21 | O2 | C19 | C10 | 35.2° | 0.0° |
| C21 | O2 | C19 | C16 | 142.9° | 180.0° |
| O2 | C21 | H21 | H21A | 120.0° | 120.0° |
| O2 | C21 | H21 | H21B | 120.0° | 120.0° |
| O2 | C21 | H21A | H21B | 120.0° | 120.0° |
| O3 | C23 | C10 | C19 | 179.7° | 180.0° |
| O3 | C23 | C10 | C12 | 179.7° | 180.0° |
| O3 | C23 | C12 | C18 | 179.8° | 179.9° |
| O3 | C23 | C10 | H10 | 0.3° | 0.3° |
| O3 | C23 | C12 | H12 | 0.1° | 0.0° |
| C23 | O3 | C27 | H27 | 180.0° | 60.0° |
| C23 | O3 | C27 | H27A | 60.0° | 60.1° |
| C23 | O3 | C27 | H27B | 60.0° | 179.9° |
| C27 | O3 | C23 | C10 | 36.3° | 0.1° |
| C27 | O3 | C23 | C12 | 144.1° | 180.0° |
| O3 | C27 | H27 | H27A | 120.0° | 120.1° |
| O3 | C27 | H27 | H27B | 120.0° | 120.0° |
| O3 | C27 | H27A | H27B | 120.0° | 120.0° |
| C13 | N4 | C22 | N5 | 179.3° | 180.0° |
| N4 | C13 | C17 | N8 | 0.8° | 0.0° |
| N4 | C13 | N9 | C17 | 179.2° | 180.0° |
| N4 | C13 | N9 | C18 | 3.2° | 10.5° |
| N4 | C13 | C17 | C14 | 179.6° | 180.0° |
| C13 | N4 | C22 | C15 | 1.6° | 0.1° |
| N4 | C13 | N9 | HN9 | 176.8° | 169.4° |
| N4 | C22 | N5 | C20 | 4.7° | 180.0° |
| N4 | C22 | N5 | C15 | 179.2° | 179.9° |
| N4 | C22 | C15 | N8 | 1.3° | 0.1° |
| C22 | N4 | C13 | N9 | 179.4° | 180.0° |
| C22 | N4 | C13 | C17 | 1.3° | 0.0° |
| N4 | C22 | N5 | HN5 | 124.7° | 0.0° |
| N4 | C22 | C15 | H15 | 178.7° | 180.0° |
| C20 | N5 | C22 | HN5 | 120.0° | 180.0° |
| N5 | C20 | C11 | C24 | 122.1° | 120.0° |
| N5 | C20 | C11 | H20 | 121.4° | 120.0° |
| N5 | C20 | C11 | C25 | 161.2° | 60.0° |
| C20 | N5 | C22 | C15 | 174.4° | 0.0° |
| N5 | C20 | C24 | H20 | 121.2° | 119.9° |
| N5 | C20 | C24 | C28 | 167.6° | 60.0° |
| N5 | C20 | C24 | N42 | 45.6° | 60.0° |
| N5 | C20 | C11 | H11 | 41.2° | 60.0° |
| N5 | C20 | C11 | H11A | 78.8° | 180.0° |
| N5 | C20 | C24 | H24 | 74.2° | 180.0° |
| N5 | C22 | C15 | N8 | 179.6° | 180.0° |
| C22 | N5 | C20 | C11 | 154.2° | 85.0° |
| C22 | N5 | C20 | C24 | 81.2° | 155.0° |
| N5 | C22 | C15 | H15 | 0.5° | 0.1° |
| C22 | N5 | C20 | H20 | 35.5° | 35.0° |
| N6 | C14 | C17 | N8 | 3.2° | 7.8° |
| N6 | C14 | C17 | C13 | 175.7° | 172.3° |
| C14 | N6 | HN6 | HN6A | 180.0° | 179.9° |
| C15 | N8 | C17 | C13 | 0.5° | 0.0° |
| C15 | N8 | C17 | C14 | 179.4° | 179.9° |
| N8 | C15 | C22 | H15 | 180.0° | 179.9° |
| N8 | C17 | C13 | N9 | 180.0° | 180.0° |
| N8 | C17 | C13 | C14 | 178.8° | 179.9° |
| C17 | N8 | C15 | C22 | 0.7° | 0.1° |
| C17 | N8 | C15 | H15 | 179.2° | 179.9° |
| C13 | N9 | C18 | HN9 | 180.0° | 180.0° |
| C13 | N9 | C18 | C12 | 5.8° | 152.8° |
| N9 | C13 | C17 | C14 | 1.1° | 0.1° |
| C13 | N9 | C18 | C16 | 174.0° | 27.1° |
| N9 | C18 | C12 | C16 | 179.7° | 180.0° |
| N9 | C18 | C12 | C23 | 179.7° | 180.0° |
| C18 | N9 | C13 | C17 | 177.6° | 169.4° |
| N9 | C18 | C16 | C19 | 180.0° | 180.0° |
| N9 | C18 | C12 | H12 | 0.3° | 0.1° |
| N9 | C18 | C16 | H16 | 0.0° | 0.0° |
| C19 | C10 | C23 | H10 | 180.0° | 179.7° |
| C19 | C10 | C23 | C12 | 0.6° | 0.0° |
| C10 | C19 | C16 | C18 | 0.7° | 0.0° |
| C10 | C19 | C16 | H16 | 179.3° | 180.0° |
| C10 | C23 | C12 | C18 | 0.2° | 0.0° |
| C23 | C10 | C19 | C16 | 0.9° | 0.1° |
| C10 | C23 | C12 | H12 | 179.8° | 180.0° |
| C20 | C11 | C25 | H11 | 120.0° | 120.1° |
| C20 | C11 | C25 | H11A | 120.0° | 120.0° |
| C11 | C20 | C24 | H20 | 118.4° | 120.0° |
| C11 | C20 | C24 | C28 | 47.2° | 60.0° |
| C11 | C20 | C24 | N42 | 74.8° | 180.0° |
| C20 | C11 | C25 | C26 | 43.9° | 59.9° |
| C11 | C20 | N5 | HN5 | 34.2° | 95.0° |
| C20 | C11 | H11 | H11A | 117.8° | 120.0° |
| C11 | C20 | C24 | H24 | 165.4° | 59.9° |
| C20 | C11 | C25 | H25 | 163.9° | 60.0° |
| C20 | C11 | C25 | H25A | 76.1° | 180.0° |
| C25 | C11 | C20 | C24 | 39.0° | 60.0° |
| C11 | C25 | C26 | H25 | 120.0° | 119.9° |
| C11 | C25 | C26 | H25A | 120.0° | 120.0° |
| C11 | C25 | C26 | C28 | 56.9° | 59.9° |
| C25 | C11 | H11 | H11A | 117.8° | 119.9° |
| C25 | C11 | C20 | H20 | 77.5° | 180.0° |
| C11 | C25 | H25 | H25A | 118.8° | 120.0° |
| C11 | C25 | C26 | H26 | 63.2° | 180.0° |
| C11 | C25 | C26 | H26A | 176.9° | 60.1° |
| C18 | C12 | C23 | H12 | 180.0° | 180.0° |
| C12 | C18 | C16 | C19 | 0.2° | 0.0° |
| C12 | C18 | N9 | HN9 | 174.3° | 27.2° |
| C12 | C18 | C16 | H16 | 179.8° | 179.9° |
| C23 | C12 | C18 | C16 | 0.1° | 0.0° |
| C12 | C23 | C10 | H10 | 179.4° | 179.7° |
| C17 | C13 | N9 | HN9 | 2.4° | 10.6° |
| C17 | C14 | N6 | HN6 | 179.3° | 180.0° |
| C17 | C14 | N6 | HN6A | 0.7° | 0.0° |
| C15 | C22 | N5 | HN5 | 54.5° | 180.0° |
| C18 | C16 | C19 | H16 | 180.0° | 180.0° |
| C16 | C18 | N9 | HN9 | 6.0° | 152.8° |
| C16 | C18 | C12 | H12 | 180.0° | 180.0° |
| C16 | C19 | C10 | H10 | 179.1° | 179.7° |
| C20 | C24 | C28 | N42 | 122.6° | 120.0° |
| C20 | C24 | C28 | H24 | 117.6° | 119.9° |
| C20 | C24 | N42 | H24 | 117.7° | 120.0° |
| C20 | C24 | C28 | C26 | 59.3° | 60.0° |
| C24 | C20 | N5 | HN5 | 158.8° | 25.0° |
| C24 | C20 | C11 | H11 | 81.0° | 179.9° |
| C24 | C20 | C11 | H11A | 159.0° | 60.0° |
| C20 | C24 | C28 | H28 | 60.7° | 180.0° |
| C20 | C24 | C28 | H28A | 179.3° | 60.0° |
| C20 | C24 | N42 | HN42 | 180.0° | 180.0° |
| C20 | C24 | N42 | HN4A | 60.0° | 56.1° |
| C28 | C24 | N42 | H24 | 118.4° | 120.0° |
| C24 | C28 | C26 | C25 | 64.2° | 60.0° |
| C24 | C28 | C26 | H28 | 120.0° | 120.0° |
| C24 | C28 | C26 | H28A | 120.0° | 120.0° |
| C28 | C24 | C20 | H20 | 71.2° | 180.0° |
| C24 | C28 | C26 | H26 | 55.8° | 180.0° |
| C24 | C28 | C26 | H26A | 175.8° | 60.0° |
| C24 | C28 | H28 | H28A | 120.6° | 120.0° |
| C28 | C24 | N42 | HN42 | 56.1° | 60.0° |
| C28 | C24 | N42 | HN4A | 176.1° | 176.0° |
| N42 | C24 | C28 | C26 | 63.2° | 180.0° |
| N42 | C24 | C20 | H20 | 166.8° | 60.0° |
| N42 | C24 | C28 | H28 | 176.8° | 60.0° |
| N42 | C24 | C28 | H28A | 56.8° | 60.0° |
| C24 | N42 | HN42 | HN4A | 120.0° | 124.0° |
| C25 | C26 | C28 | H26 | 120.0° | 120.0° |
| C25 | C26 | C28 | H26A | 120.0° | 120.0° |
| C26 | C25 | C11 | H11 | 76.1° | 180.0° |
| C26 | C25 | C11 | H11A | 163.9° | 60.1° |
| C26 | C25 | H25 | H25A | 118.8° | 120.1° |
| C25 | C26 | H26 | H26A | 119.7° | 119.9° |
| C25 | C26 | C28 | H28 | 55.8° | 180.0° |
| C25 | C26 | C28 | H28A | 175.8° | 60.0° |
| C26 | C28 | C24 | H24 | 176.9° | 59.9° |
| C28 | C26 | C25 | H25 | 176.9° | 59.9° |
| C28 | C26 | C25 | H25A | 63.1° | 180.0° |
| C28 | C26 | H26 | H26A | 119.7° | 120.1° |
| C26 | C28 | H28 | H28A | 120.5° | 120.0° |
| HN5 | N5 | C20 | H20 | 84.5° | 145.0° |
| H11 | C11 | C20 | H20 | 162.5° | 60.0° |
| H11 | C11 | C25 | H25 | 43.9° | 60.1° |
| H11 | C11 | C25 | H25A | 163.9° | 59.9° |
| H11A | C11 | C20 | H20 | 42.5° | 60.0° |
| H11A | C11 | C25 | H25 | 76.1° | 180.0° |
| H11A | C11 | C25 | H25A | 43.9° | 60.0° |
| H20 | C20 | C24 | H24 | 47.0° | 60.1° |
| H21 | C21 | H21A | H21B | 120.0° | 120.0° |
| H24 | C24 | C28 | H28 | 56.9° | 60.1° |
| H24 | C24 | C28 | H28A | 63.1° | 180.0° |
| H24 | C24 | N42 | HN42 | 62.3° | 60.0° |
| H24 | C24 | N42 | HN4A | 57.7° | 64.0° |
| H25 | C25 | C26 | H26 | 56.9° | 60.1° |
| H25 | C25 | C26 | H26A | 63.1° | 180.0° |
| H25A | C25 | C26 | H26 | 176.9° | 60.0° |
| H25A | C25 | C26 | H26A | 56.9° | 59.9° |
| H26 | C26 | C28 | H28 | 175.8° | 60.0° |
| H26 | C26 | C28 | H28A | 64.2° | 60.0° |
| H26A | C26 | C28 | H28 | 64.2° | 60.0° |
| H26A | C26 | C28 | H28A | 55.7° | 180.0° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
