IZK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N5 | doub | 1.32Å | 1.32Å | Aromatic |
| C1 | N6 | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | N3 | sing | 1.34Å | 1.34Å | Aromatic |
| C2 | C7 | sing | 1.47Å | 1.47Å | |
| C2 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | C10 | doub | 1.32Å | 1.31Å | Aromatic |
| N4 | N8 | sing | 1.28Å | 1.28Å | Aromatic |
| N4 | C17 | sing | 1.46Å | 1.47Å | |
| N5 | C9 | sing | 1.34Å | 1.35Å | Aromatic |
| N6 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| N6 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | N13 | sing | 1.35Å | 1.36Å | |
| C7 | O18 | doub | 1.22Å | 1.20Å | |
| N8 | C15 | doub | 1.31Å | 1.33Å | Aromatic |
| C9 | C19 | sing | 1.48Å | 1.48Å | |
| C9 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C14 | sing | 1.41Å | 1.45Å | Aromatic |
| C10 | N13 | sing | 1.39Å | 1.37Å | |
| C11 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | CL20 | sing | 1.74Å | 1.74Å | |
| C14 | C16 | doub | 1.35Å | 1.38Å | Aromatic |
| C17 | C21 | sing | 1.53Å | 1.51Å | |
| C19 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C24 | sing | 1.53Å | 1.53Å | |
| C21 | C25 | sing | 1.53Å | 1.53Å | |
| C22 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| N13 | H12 | sing | 0.97Å | 1.00Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C1 | N6 | 108.4° | 108.1° |
| N5 | C1 | N3 | 128.8° | 131.6° |
| C1 | N5 | C9 | 109.0° | 109.2° |
| N6 | C1 | N3 | 122.8° | 120.2° |
| C1 | N6 | C16 | 119.0° | 120.2° |
| C1 | N6 | C12 | 107.0° | 107.4° |
| C1 | N3 | C10 | 119.8° | 120.9° |
| C7 | C2 | C11 | 122.9° | 126.9° |
| C7 | C2 | N4 | 128.3° | 127.0° |
| C2 | C7 | N13 | 121.5° | 120.0° |
| C2 | C7 | O18 | 116.9° | 120.0° |
| C11 | C2 | N4 | 108.6° | 106.2° |
| C2 | C11 | C15 | 104.2° | 105.3° |
| C2 | C11 | CL20 | 125.9° | 127.4° |
| C2 | N4 | N8 | 106.8° | 109.6° |
| C2 | N4 | C17 | 127.2° | 125.2° |
| N3 | C10 | C14 | 120.5° | 120.2° |
| N3 | C10 | N13 | 118.5° | 119.9° |
| N8 | N4 | C17 | 126.0° | 125.2° |
| N4 | N8 | C15 | 112.5° | 111.0° |
| N4 | C17 | C21 | 106.6° | 109.5° |
| N4 | C17 | H2 | 110.2° | 109.4° |
| N4 | C17 | H3 | 110.2° | 109.5° |
| N5 | C9 | C19 | 122.2° | 125.9° |
| N5 | C9 | C12 | 109.4° | 108.3° |
| C16 | N6 | C12 | 134.0° | 132.4° |
| N6 | C16 | C14 | 118.6° | 119.2° |
| N6 | C16 | H14 | 120.7° | 120.4° |
| N6 | C12 | C9 | 106.1° | 107.0° |
| N6 | C12 | H11 | 126.9° | 126.5° |
| N13 | C7 | O18 | 121.6° | 120.0° |
| C7 | N13 | C10 | 121.4° | 120.0° |
| C7 | N13 | H12 | 119.3° | 120.0° |
| N8 | C15 | C11 | 107.8° | 107.9° |
| N8 | C15 | H1 | 126.1° | 126.0° |
| C19 | C9 | C12 | 128.2° | 125.8° |
| C9 | C19 | C22 | 119.4° | 120.1° |
| C9 | C19 | C23 | 120.8° | 120.1° |
| C9 | C12 | H11 | 127.0° | 126.5° |
| C14 | C10 | N13 | 120.6° | 119.9° |
| C10 | C14 | C16 | 119.2° | 119.3° |
| C10 | C14 | H13 | 120.4° | 120.4° |
| C10 | N13 | H12 | 119.3° | 120.0° |
| C15 | C11 | CL20 | 129.8° | 127.3° |
| C11 | C15 | H1 | 126.1° | 126.1° |
| C16 | C14 | H13 | 120.4° | 120.4° |
| C14 | C16 | H14 | 120.7° | 120.4° |
| C17 | C21 | C24 | 107.3° | 109.4° |
| C17 | C21 | C25 | 110.5° | 109.5° |
| C21 | C17 | H2 | 110.2° | 109.5° |
| C21 | C17 | H3 | 110.2° | 109.5° |
| C17 | C21 | H4 | 109.3° | 109.5° |
| C22 | C19 | C23 | 119.6° | 119.8° |
| C19 | C22 | C26 | 120.4° | 119.8° |
| C19 | C22 | H5 | 119.8° | 120.1° |
| C19 | C23 | C27 | 118.2° | 119.8° |
| C19 | C23 | H15 | 120.9° | 120.1° |
| C24 | C21 | C25 | 111.5° | 109.4° |
| C24 | C21 | H4 | 109.1° | 109.5° |
| C21 | C24 | H6 | 109.5° | 109.5° |
| C21 | C24 | H7 | 109.5° | 109.5° |
| C21 | C24 | H8 | 109.5° | 109.5° |
| C25 | C21 | H4 | 109.1° | 109.5° |
| C21 | C25 | H16 | 109.5° | 109.4° |
| C21 | C25 | H17 | 109.4° | 109.5° |
| C21 | C25 | H18 | 109.5° | 109.5° |
| C22 | C26 | C28 | 120.6° | 120.2° |
| C26 | C22 | H5 | 119.8° | 120.1° |
| C22 | C26 | H9 | 119.7° | 119.9° |
| C23 | C27 | C28 | 122.9° | 120.1° |
| C27 | C23 | H15 | 120.9° | 120.1° |
| C23 | C27 | H19 | 118.5° | 119.9° |
| C26 | C28 | C27 | 118.3° | 120.2° |
| C28 | C26 | H9 | 119.7° | 119.9° |
| C26 | C28 | H10 | 120.9° | 120.0° |
| C27 | C28 | H10 | 120.8° | 119.9° |
| C28 | C27 | H19 | 118.6° | 120.0° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H6 | C24 | H7 | 109.5° | 109.5° |
| H6 | C24 | H8 | 109.5° | 109.5° |
| H7 | C24 | H8 | 109.5° | 109.5° |
| H16 | C25 | H17 | 109.5° | 109.5° |
| H16 | C25 | H18 | 109.5° | 109.5° |
| H17 | C25 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C1 | N6 | N3 | 178.9° | 180.0° |
| N5 | C1 | N3 | C10 | 178.9° | 180.0° |
| N5 | C1 | N6 | C16 | 179.5° | 180.0° |
| N5 | C1 | N6 | C12 | 0.7° | 0.0° |
| C1 | N5 | C9 | C19 | 175.8° | 180.0° |
| C1 | N5 | C9 | C12 | 0.8° | 0.0° |
| N6 | C1 | N3 | C10 | 2.5° | 0.1° |
| N6 | C1 | N5 | C9 | 0.1° | 0.0° |
| C1 | N6 | C16 | C12 | 179.8° | 179.9° |
| C1 | N6 | C12 | C9 | 1.2° | 0.0° |
| C1 | N6 | C16 | C14 | 0.7° | 0.1° |
| C1 | N6 | C12 | H11 | 178.8° | 180.0° |
| C1 | N6 | C16 | H14 | 179.3° | 180.0° |
| N3 | C1 | N5 | C9 | 178.7° | 180.0° |
| N3 | C1 | N6 | C16 | 0.6° | 0.1° |
| N3 | C1 | N6 | C12 | 179.6° | 180.0° |
| C1 | N3 | C10 | C14 | 4.3° | 0.1° |
| C1 | N3 | C10 | N13 | 177.5° | 180.0° |
| C7 | C2 | C11 | N4 | 175.8° | 179.8° |
| C7 | C2 | N4 | N8 | 178.7° | 179.9° |
| C7 | C2 | N4 | C17 | 2.8° | 0.0° |
| C2 | C7 | N13 | O18 | 179.0° | 179.9° |
| C2 | C7 | N13 | C10 | 173.7° | 174.8° |
| C7 | C2 | C11 | C15 | 178.8° | 180.0° |
| C7 | C2 | C11 | CL20 | 3.7° | 0.2° |
| C2 | C7 | N13 | H12 | 6.2° | 5.2° |
| C11 | C2 | N4 | N8 | 3.2° | 0.1° |
| C11 | C2 | N4 | C17 | 178.3° | 179.8° |
| C11 | C2 | C7 | N13 | 25.5° | 90.5° |
| C11 | C2 | C7 | O18 | 153.5° | 89.6° |
| C2 | C11 | C15 | N8 | 1.7° | 0.3° |
| C2 | C11 | C15 | CL20 | 177.4° | 179.8° |
| C2 | C11 | C15 | H1 | 178.3° | 179.9° |
| C2 | N4 | N8 | C17 | 178.5° | 179.9° |
| N4 | C2 | C7 | N13 | 159.6° | 89.3° |
| N4 | C2 | C7 | O18 | 21.4° | 90.6° |
| C2 | N4 | N8 | C15 | 2.2° | 0.1° |
| N4 | C2 | C11 | C15 | 3.0° | 0.2° |
| N4 | C2 | C11 | CL20 | 179.5° | 180.0° |
| C2 | N4 | C17 | C21 | 75.6° | 94.7° |
| C2 | N4 | C17 | H2 | 164.9° | 25.2° |
| C2 | N4 | C17 | H3 | 44.0° | 145.3° |
| N3 | C10 | N13 | C7 | 154.5° | 0.1° |
| N3 | C10 | C14 | N13 | 173.1° | 179.9° |
| N3 | C10 | C14 | C16 | 4.4° | 0.1° |
| N3 | C10 | N13 | H12 | 25.5° | 180.0° |
| N3 | C10 | C14 | H13 | 175.6° | 180.0° |
| N4 | N8 | C15 | C11 | 0.2° | 0.2° |
| N8 | N4 | C17 | C21 | 102.6° | 85.4° |
| N4 | N8 | C15 | H1 | 179.7° | 179.9° |
| N8 | N4 | C17 | H2 | 16.9° | 154.6° |
| N8 | N4 | C17 | H3 | 137.8° | 34.6° |
| C17 | N4 | N8 | C15 | 179.3° | 180.0° |
| N4 | C17 | C21 | H2 | 119.6° | 119.9° |
| N4 | C17 | C21 | H3 | 119.5° | 120.0° |
| N4 | C17 | C21 | C24 | 49.3° | 65.1° |
| N4 | C17 | C21 | C25 | 171.1° | 175.0° |
| N4 | C17 | H2 | H3 | 121.3° | 120.0° |
| N4 | C17 | C21 | H4 | 68.9° | 54.9° |
| N5 | C9 | C12 | N6 | 1.3° | 0.1° |
| N5 | C9 | C19 | C12 | 173.9° | 180.0° |
| N5 | C9 | C19 | C22 | 1.7° | 0.0° |
| N5 | C9 | C19 | C23 | 176.9° | 180.0° |
| N5 | C9 | C12 | H11 | 178.7° | 180.0° |
| C16 | N6 | C12 | C9 | 179.0° | 180.0° |
| N6 | C16 | C14 | C10 | 2.5° | 0.1° |
| N6 | C16 | C14 | H14 | 180.0° | 179.9° |
| C16 | N6 | C12 | H11 | 1.0° | 0.1° |
| N6 | C16 | C14 | H13 | 177.5° | 180.0° |
| N6 | C12 | C9 | C19 | 175.8° | 179.9° |
| N6 | C12 | C9 | H11 | 180.0° | 179.9° |
| C12 | N6 | C16 | C14 | 179.5° | 180.0° |
| C12 | N6 | C16 | H14 | 0.5° | 0.1° |
| C7 | N13 | C10 | C14 | 32.3° | 180.0° |
| C7 | N13 | C10 | H12 | 180.0° | 180.0° |
| O18 | C7 | N13 | C10 | 5.2° | 5.3° |
| O18 | C7 | N13 | H12 | 174.8° | 174.7° |
| N8 | C15 | C11 | H1 | 180.0° | 179.6° |
| N8 | C15 | C11 | CL20 | 179.1° | 179.9° |
| C9 | C19 | C22 | C23 | 175.2° | 180.0° |
| C9 | C19 | C22 | C26 | 178.3° | 180.0° |
| C9 | C19 | C23 | C27 | 177.9° | 179.4° |
| C9 | C19 | C22 | H5 | 1.7° | 0.3° |
| C19 | C9 | C12 | H11 | 4.2° | 0.0° |
| C9 | C19 | C23 | H15 | 2.1° | 0.0° |
| C12 | C9 | C19 | C22 | 172.2° | 180.0° |
| C12 | C9 | C19 | C23 | 2.9° | 0.0° |
| C10 | C14 | C16 | H13 | 180.0° | 179.9° |
| C14 | C10 | N13 | H12 | 147.7° | 0.1° |
| C10 | C14 | C16 | H14 | 177.5° | 180.0° |
| N13 | C10 | C14 | C16 | 177.5° | 180.0° |
| N13 | C10 | C14 | H13 | 2.5° | 0.1° |
| CL20 | C11 | C15 | H1 | 0.9° | 0.3° |
| C17 | C21 | C24 | C25 | 121.2° | 120.0° |
| C17 | C21 | C24 | H4 | 118.3° | 120.0° |
| C17 | C21 | C25 | H4 | 120.2° | 120.1° |
| C21 | C17 | H2 | H3 | 121.3° | 120.0° |
| C17 | C21 | C24 | H6 | 180.0° | 60.1° |
| C17 | C21 | C24 | H7 | 60.0° | 60.0° |
| C17 | C21 | C24 | H8 | 60.0° | 180.0° |
| C17 | C21 | C25 | H16 | 180.0° | 60.1° |
| C17 | C21 | C25 | H17 | 60.0° | 180.0° |
| C17 | C21 | C25 | H18 | 60.0° | 59.9° |
| C19 | C22 | C26 | H5 | 180.0° | 179.8° |
| C22 | C19 | C23 | C27 | 2.7° | 0.6° |
| C19 | C22 | C26 | C28 | 1.3° | 0.3° |
| C19 | C22 | C26 | H9 | 178.7° | 179.8° |
| C22 | C19 | C23 | H15 | 177.3° | 180.0° |
| C23 | C19 | C22 | C26 | 3.1° | 0.0° |
| C19 | C23 | C27 | H15 | 180.0° | 179.4° |
| C19 | C23 | C27 | C28 | 0.7° | 0.9° |
| C23 | C19 | C22 | H5 | 176.9° | 179.7° |
| C19 | C23 | C27 | H19 | 179.3° | 180.0° |
| C24 | C21 | C25 | H4 | 120.5° | 120.0° |
| C24 | C21 | C17 | H2 | 70.3° | 175.0° |
| C24 | C21 | C17 | H3 | 168.8° | 55.0° |
| C21 | C24 | H6 | H7 | 120.0° | 120.0° |
| C21 | C24 | H6 | H8 | 120.0° | 120.0° |
| C21 | C24 | H7 | H8 | 120.0° | 120.0° |
| C24 | C21 | C25 | H16 | 60.8° | 180.0° |
| C24 | C21 | C25 | H17 | 59.3° | 60.0° |
| C24 | C21 | C25 | H18 | 179.3° | 60.0° |
| C25 | C21 | C17 | H2 | 51.5° | 55.1° |
| C25 | C21 | C17 | H3 | 69.4° | 64.9° |
| C25 | C21 | C24 | H6 | 58.8° | 180.0° |
| C25 | C21 | C24 | H7 | 178.8° | 60.0° |
| C25 | C21 | C24 | H8 | 61.2° | 60.0° |
| C21 | C25 | H16 | H17 | 120.0° | 120.0° |
| C21 | C25 | H16 | H18 | 120.0° | 120.0° |
| C21 | C25 | H17 | H18 | 120.0° | 120.1° |
| C22 | C26 | C28 | H9 | 180.0° | 180.0° |
| C22 | C26 | C28 | C27 | 0.8° | 0.0° |
| C22 | C26 | C28 | H10 | 179.2° | 180.0° |
| C23 | C27 | C28 | C26 | 1.1° | 0.6° |
| C23 | C27 | C28 | H19 | 180.0° | 179.2° |
| C23 | C27 | C28 | H10 | 178.9° | 179.5° |
| C26 | C28 | C27 | H10 | 180.0° | 180.0° |
| C28 | C26 | C22 | H5 | 178.7° | 180.0° |
| C26 | C28 | C27 | H19 | 178.9° | 179.7° |
| C27 | C28 | C26 | H9 | 179.2° | 180.0° |
| C28 | C27 | C23 | H15 | 179.3° | 179.7° |
| H2 | C17 | C21 | H4 | 171.5° | 65.0° |
| H3 | C17 | C21 | H4 | 50.6° | 175.0° |
| H4 | C21 | C24 | H6 | 61.7° | 60.0° |
| H4 | C21 | C24 | H7 | 58.3° | 180.0° |
| H4 | C21 | C24 | H8 | 178.3° | 60.0° |
| H4 | C21 | C25 | H16 | 59.8° | 60.0° |
| H4 | C21 | C25 | H17 | 179.8° | 60.0° |
| H4 | C21 | C25 | H18 | 60.2° | 180.0° |
| H5 | C22 | C26 | H9 | 1.3° | 0.0° |
| H6 | C24 | H7 | H8 | 120.0° | 120.0° |
| H9 | C26 | C28 | H10 | 0.8° | 0.0° |
| H10 | C28 | C27 | H19 | 1.1° | 0.3° |
| H13 | C14 | C16 | H14 | 2.5° | 0.1° |
| H15 | C23 | C27 | H19 | 0.7° | 0.5° |
| H16 | C25 | H17 | H18 | 120.0° | 120.0° |
