I47
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | sing | 1.48Å | 1.44Å | Aromatic |
| C1 | N2 | sing | 1.36Å | 1.37Å | Aromatic |
| C1 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.34Å | Aromatic |
| N3 | C4 | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | C8 | sing | 1.51Å | 1.50Å | |
| C5 | C7 | sing | 1.48Å | 1.45Å | Aromatic |
| C9 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| N18 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C19 | sing | 1.53Å | 1.52Å | |
| C8 | C23 | sing | 1.53Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| CL24 | C11 | sing | 1.74Å | 1.73Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N16 | C15 | sing | 1.33Å | 1.34Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | N16 | doub | 1.32Å | 1.34Å | Aromatic |
| N18 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | N21 | sing | 1.47Å | 1.45Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C22 | N21 | sing | 1.47Å | 1.45Å | |
| N21 | C25 | sing | 1.35Å | 1.39Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| O26 | C25 | doub | 1.21Å | 1.23Å | |
| C25 | C27 | sing | 1.51Å | 1.51Å | |
| C27 | O28 | sing | 1.43Å | 1.43Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| O28 | HO28 | sing | 0.97Å | 0.95Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | N2 | 121.1° | 126.5° |
| C6 | C1 | C5 | 133.9° | 126.5° |
| C1 | C6 | C9 | 120.9° | 120.1° |
| C1 | C6 | C13 | 120.5° | 120.2° |
| N2 | C1 | C5 | 105.0° | 107.0° |
| C1 | N2 | N3 | 113.6° | 108.2° |
| C1 | N2 | HN2 | 123.2° | 125.9° |
| C1 | C5 | C4 | 105.6° | 107.2° |
| C1 | C5 | C7 | 127.2° | 126.4° |
| N2 | N3 | C4 | 105.1° | 109.1° |
| N3 | N2 | HN2 | 123.2° | 125.9° |
| N3 | C4 | C5 | 110.7° | 108.5° |
| N3 | C4 | C8 | 121.7° | 125.8° |
| C5 | C4 | C8 | 127.6° | 125.8° |
| C4 | C5 | C7 | 127.1° | 126.4° |
| C4 | C8 | C19 | 116.0° | 109.5° |
| C4 | C8 | C23 | 109.2° | 109.5° |
| C4 | C8 | H8 | 105.6° | 109.5° |
| C5 | C7 | N18 | 115.6° | 120.5° |
| C5 | C7 | C14 | 122.2° | 120.5° |
| C9 | C6 | C13 | 118.6° | 119.7° |
| C6 | C9 | C10 | 120.5° | 119.8° |
| C6 | C9 | H9 | 119.8° | 120.1° |
| C6 | C13 | C12 | 121.0° | 119.9° |
| C6 | C13 | H13 | 119.5° | 120.0° |
| N18 | C7 | C14 | 122.1° | 118.9° |
| C7 | N18 | C17 | 116.7° | 120.6° |
| C7 | C14 | C15 | 115.7° | 118.3° |
| C7 | C14 | H14 | 122.1° | 120.9° |
| C19 | C8 | C23 | 110.8° | 109.5° |
| C19 | C8 | H8 | 103.7° | 109.4° |
| C8 | C19 | C20 | 111.9° | 109.3° |
| C8 | C19 | H19 | 108.7° | 109.5° |
| C8 | C19 | H19A | 108.1° | 109.5° |
| C23 | C8 | H8 | 111.3° | 109.5° |
| C8 | C23 | C22 | 112.4° | 109.3° |
| C8 | C23 | H23 | 108.5° | 109.5° |
| C8 | C23 | H23A | 107.9° | 109.5° |
| C10 | C9 | H9 | 119.8° | 120.1° |
| C9 | C10 | C11 | 120.8° | 120.2° |
| C9 | C10 | H10 | 119.6° | 119.9° |
| C11 | C10 | H10 | 119.6° | 119.9° |
| C10 | C11 | CL24 | 120.7° | 119.9° |
| C10 | C11 | C12 | 118.7° | 120.3° |
| CL24 | C11 | C12 | 120.6° | 119.8° |
| C11 | C12 | C13 | 120.5° | 120.1° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| C13 | C12 | H12 | 119.8° | 119.9° |
| C12 | C13 | H13 | 119.5° | 120.1° |
| C15 | C14 | H14 | 122.2° | 120.8° |
| C14 | C15 | N16 | 124.6° | 119.2° |
| C14 | C15 | H15 | 117.7° | 120.4° |
| N16 | C15 | H15 | 117.7° | 120.4° |
| C15 | N16 | C17 | 114.7° | 121.1° |
| N16 | C17 | N18 | 126.2° | 121.9° |
| N16 | C17 | H17 | 116.9° | 119.0° |
| N18 | C17 | H17 | 116.9° | 119.0° |
| C20 | C19 | H19 | 108.7° | 109.5° |
| C20 | C19 | H19A | 108.2° | 109.5° |
| C19 | C20 | N21 | 111.3° | 108.8° |
| C19 | C20 | H20 | 108.9° | 109.6° |
| C19 | C20 | H20A | 108.5° | 109.6° |
| H19 | C19 | H19A | 111.4° | 109.5° |
| N21 | C20 | H20 | 108.9° | 109.6° |
| N21 | C20 | H20A | 108.5° | 109.6° |
| C20 | N21 | C22 | 118.4° | 118.8° |
| C20 | N21 | C25 | 120.6° | 120.6° |
| H20 | C20 | H20A | 110.9° | 109.6° |
| C22 | N21 | C25 | 121.0° | 120.6° |
| N21 | C22 | C23 | 112.2° | 108.8° |
| N21 | C22 | H22 | 108.6° | 109.6° |
| N21 | C22 | H22A | 107.9° | 109.6° |
| N21 | C25 | O26 | 124.8° | 120.0° |
| N21 | C25 | C27 | 112.6° | 120.0° |
| C23 | C22 | H22 | 108.6° | 109.6° |
| C23 | C22 | H22A | 107.9° | 109.8° |
| C22 | C23 | H23 | 108.5° | 109.5° |
| C22 | C23 | H23A | 107.8° | 109.5° |
| H22 | C22 | H22A | 111.7° | 109.6° |
| H23 | C23 | H23A | 111.8° | 109.5° |
| O26 | C25 | C27 | 122.6° | 120.0° |
| C25 | C27 | O28 | 107.4° | 109.5° |
| C25 | C27 | H27 | 110.2° | 109.5° |
| C25 | C27 | H27A | 110.6° | 109.4° |
| O28 | C27 | H27 | 110.2° | 109.5° |
| O28 | C27 | H27A | 110.7° | 109.5° |
| C27 | O28 | HO28 | 109.5° | 114.0° |
| H27 | C27 | H27A | 107.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | N2 | C5 | 179.7° | 179.8° |
| C6 | C1 | N2 | N3 | 179.1° | 179.8° |
| C6 | C1 | C5 | C4 | 179.5° | 179.8° |
| C6 | C1 | C5 | C7 | 3.3° | 0.2° |
| C1 | C6 | C9 | C13 | 178.9° | 179.6° |
| C1 | C6 | C9 | C10 | 177.5° | 180.0° |
| C1 | C6 | C9 | H9 | 2.5° | 0.1° |
| C1 | C6 | C13 | C12 | 177.6° | 179.7° |
| C1 | C6 | C13 | H13 | 2.4° | 0.0° |
| C6 | C1 | N2 | HN2 | 0.9° | 0.2° |
| C1 | N2 | N3 | HN2 | 180.0° | 179.9° |
| C1 | N2 | N3 | C4 | 0.9° | 0.0° |
| N2 | C1 | C5 | C4 | 0.1° | 0.0° |
| N2 | C1 | C5 | C7 | 176.3° | 180.0° |
| N2 | C1 | C6 | C9 | 48.2° | 132.7° |
| N2 | C1 | C6 | C13 | 132.9° | 47.0° |
| C5 | C1 | N2 | N3 | 0.6° | 0.0° |
| C1 | C5 | C4 | N3 | 0.4° | 0.0° |
| C1 | C5 | C4 | C7 | 176.2° | 179.9° |
| C1 | C5 | C4 | C8 | 178.7° | 180.0° |
| C5 | C1 | C6 | C9 | 131.4° | 47.1° |
| C5 | C1 | C6 | C13 | 47.5° | 133.2° |
| C1 | C5 | C7 | N18 | 37.3° | 132.5° |
| C1 | C5 | C7 | C14 | 146.9° | 47.8° |
| C5 | C1 | N2 | HN2 | 179.4° | 180.0° |
| N2 | N3 | C4 | C5 | 0.8° | 0.0° |
| N2 | N3 | C4 | C8 | 178.4° | 179.9° |
| N3 | C4 | C5 | C8 | 179.2° | 179.9° |
| N3 | C4 | C5 | C7 | 175.8° | 180.0° |
| N3 | C4 | C8 | C19 | 38.7° | 60.0° |
| N3 | C4 | C8 | C23 | 87.3° | 60.1° |
| N3 | C4 | C8 | H8 | 152.9° | 179.9° |
| C4 | N3 | N2 | HN2 | 179.1° | 180.0° |
| C4 | C5 | C7 | N18 | 138.1° | 47.4° |
| C4 | C5 | C7 | C14 | 37.7° | 132.3° |
| C5 | C4 | C8 | C19 | 142.2° | 119.9° |
| C5 | C4 | C8 | C23 | 91.8° | 120.0° |
| C5 | C4 | C8 | H8 | 28.0° | 0.0° |
| C8 | C4 | C5 | C7 | 5.1° | 0.1° |
| C4 | C8 | C19 | C23 | 125.2° | 120.0° |
| C4 | C8 | C19 | H8 | 115.2° | 120.0° |
| C4 | C8 | C23 | H8 | 116.1° | 120.0° |
| C4 | C8 | C19 | C20 | 179.4° | 178.6° |
| C4 | C8 | C19 | H19 | 60.6° | 58.7° |
| C4 | C8 | C19 | H19A | 60.4° | 61.4° |
| C4 | C8 | C23 | C22 | 178.5° | 178.6° |
| C4 | C8 | C23 | H23 | 61.5° | 61.4° |
| C4 | C8 | C23 | H23A | 59.8° | 58.7° |
| C5 | C7 | N18 | C14 | 175.7° | 179.7° |
| C5 | C7 | C14 | C15 | 176.8° | 180.0° |
| C5 | C7 | C14 | H14 | 3.2° | 0.0° |
| C5 | C7 | N18 | C17 | 176.9° | 179.7° |
| C6 | C9 | C10 | H9 | 180.0° | 179.9° |
| C6 | C9 | C10 | C11 | 0.3° | 0.0° |
| C6 | C9 | C10 | H10 | 179.7° | 180.0° |
| C9 | C6 | C13 | C12 | 1.3° | 0.6° |
| C9 | C6 | C13 | H13 | 178.7° | 179.7° |
| C13 | C6 | C9 | C10 | 1.4° | 0.3° |
| C13 | C6 | C9 | H9 | 178.6° | 179.8° |
| C6 | C13 | C12 | C11 | 0.1° | 0.6° |
| C6 | C13 | C12 | H13 | 180.0° | 179.7° |
| C6 | C13 | C12 | H12 | 179.9° | 179.7° |
| N18 | C7 | C14 | C15 | 1.4° | 0.3° |
| N18 | C7 | C14 | H14 | 178.6° | 179.7° |
| C7 | N18 | C17 | N16 | 0.5° | 0.6° |
| C7 | N18 | C17 | H17 | 179.5° | 179.7° |
| C7 | C14 | C15 | H14 | 180.0° | 179.9° |
| C7 | C14 | C15 | N16 | 0.9° | 0.1° |
| C7 | C14 | C15 | H15 | 179.1° | 179.9° |
| C14 | C7 | N18 | C17 | 1.2° | 0.6° |
| C19 | C8 | C23 | H8 | 114.9° | 120.0° |
| C8 | C19 | C20 | H19 | 120.0° | 120.0° |
| C8 | C19 | C20 | H19A | 119.0° | 119.9° |
| C8 | C19 | H19 | H19A | 119.0° | 120.0° |
| C8 | C19 | C20 | N21 | 51.3° | 54.6° |
| C8 | C19 | C20 | H20 | 68.7° | 65.2° |
| C8 | C19 | C20 | H20A | 170.6° | 174.4° |
| C19 | C8 | C23 | C22 | 52.5° | 61.4° |
| C19 | C8 | C23 | H23 | 67.5° | 58.6° |
| C19 | C8 | C23 | H23A | 171.3° | 178.7° |
| C23 | C8 | C19 | C20 | 54.2° | 61.3° |
| C23 | C8 | C19 | H19 | 174.2° | 178.7° |
| C23 | C8 | C19 | H19A | 64.8° | 58.6° |
| C8 | C23 | C22 | N21 | 48.1° | 54.6° |
| C8 | C23 | C22 | H23 | 120.0° | 120.0° |
| C8 | C23 | C22 | H23A | 118.8° | 119.9° |
| C8 | C23 | C22 | H22 | 71.9° | 65.1° |
| C8 | C23 | C22 | H22A | 166.9° | 174.5° |
| C8 | C23 | H23 | H23A | 118.8° | 120.0° |
| H8 | C8 | C19 | C20 | 65.4° | 58.7° |
| H8 | C8 | C19 | H19 | 54.6° | 61.3° |
| H8 | C8 | C19 | H19A | 175.6° | 178.6° |
| H8 | C8 | C23 | C22 | 62.4° | 58.6° |
| H8 | C8 | C23 | H23 | 177.6° | 178.6° |
| H8 | C8 | C23 | H23A | 56.4° | 61.3° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | CL24 | 178.2° | 180.0° |
| C9 | C10 | C11 | C12 | 0.9° | 0.0° |
| H9 | C9 | C10 | C11 | 179.7° | 179.9° |
| H9 | C9 | C10 | H10 | 0.3° | 0.1° |
| C10 | C11 | CL24 | C12 | 179.0° | 179.9° |
| C10 | C11 | C12 | C13 | 1.0° | 0.3° |
| C10 | C11 | C12 | H12 | 179.0° | 180.0° |
| H10 | C10 | C11 | CL24 | 1.9° | 0.0° |
| H10 | C10 | C11 | C12 | 179.1° | 179.9° |
| CL24 | C11 | C12 | C13 | 178.0° | 179.7° |
| CL24 | C11 | C12 | H12 | 2.0° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | H13 | 179.9° | 179.7° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| C14 | C15 | N16 | H15 | 180.0° | 180.0° |
| C14 | C15 | N16 | C17 | 0.2° | 0.1° |
| H14 | C14 | C15 | N16 | 179.1° | 180.0° |
| H14 | C14 | C15 | H15 | 0.9° | 0.0° |
| C15 | N16 | C17 | N18 | 0.0° | 0.3° |
| C15 | N16 | C17 | H17 | 180.0° | 180.0° |
| H15 | C15 | N16 | C17 | 179.8° | 179.9° |
| N16 | C17 | N18 | H17 | 180.0° | 179.7° |
| C20 | C19 | H19 | H19A | 119.1° | 120.1° |
| C19 | C20 | N21 | H20 | 120.0° | 119.8° |
| C19 | C20 | N21 | H20A | 119.2° | 119.9° |
| C19 | C20 | H20 | H20A | 119.2° | 120.4° |
| C19 | C20 | N21 | C22 | 49.4° | 53.6° |
| C19 | C20 | N21 | C25 | 131.5° | 126.4° |
| H19 | C19 | C20 | N21 | 171.3° | 174.6° |
| H19 | C19 | C20 | H20 | 51.3° | 54.8° |
| H19 | C19 | C20 | H20A | 69.5° | 65.6° |
| H19A | C19 | C20 | N21 | 67.7° | 65.3° |
| H19A | C19 | C20 | H20 | 172.3° | 174.9° |
| H19A | C19 | C20 | H20A | 51.6° | 54.5° |
| N21 | C20 | H20 | H20A | 119.3° | 120.3° |
| C20 | N21 | C22 | C25 | 179.1° | 180.0° |
| C20 | N21 | C22 | C23 | 47.9° | 53.6° |
| C20 | N21 | C22 | H22 | 72.1° | 66.2° |
| C20 | N21 | C22 | H22A | 166.7° | 173.5° |
| C20 | N21 | C25 | O26 | 39.2° | 0.1° |
| C20 | N21 | C25 | C27 | 140.6° | 180.0° |
| H20 | C20 | N21 | C22 | 70.6° | 66.3° |
| H20 | C20 | N21 | C25 | 108.5° | 113.8° |
| H20A | C20 | N21 | C22 | 168.6° | 173.4° |
| H20A | C20 | N21 | C25 | 12.3° | 6.5° |
| N21 | C22 | C23 | H22 | 120.0° | 119.7° |
| N21 | C22 | C23 | H22A | 118.8° | 119.9° |
| N21 | C22 | H22 | H22A | 118.9° | 120.3° |
| N21 | C22 | C23 | H23 | 71.9° | 65.3° |
| N21 | C22 | C23 | H23A | 166.8° | 174.5° |
| C22 | N21 | C25 | O26 | 141.7° | 180.0° |
| C22 | N21 | C25 | C27 | 38.5° | 0.0° |
| C25 | N21 | C22 | C23 | 133.0° | 126.4° |
| C25 | N21 | C22 | H22 | 107.0° | 113.8° |
| C25 | N21 | C22 | H22A | 14.2° | 6.4° |
| N21 | C25 | O26 | C27 | 179.8° | 180.0° |
| N21 | C25 | C27 | O28 | 173.7° | 180.0° |
| N21 | C25 | C27 | H27 | 66.3° | 60.0° |
| N21 | C25 | C27 | H27A | 52.9° | 60.0° |
| C23 | C22 | H22 | H22A | 118.9° | 120.5° |
| C22 | C23 | H23 | H23A | 118.8° | 120.1° |
| H22 | C22 | C23 | H23 | 168.1° | 174.9° |
| H22 | C22 | C23 | H23A | 46.9° | 54.8° |
| H22A | C22 | C23 | H23 | 46.9° | 54.5° |
| H22A | C22 | C23 | H23A | 74.4° | 65.6° |
| O26 | C25 | C27 | O28 | 6.1° | 0.0° |
| O26 | C25 | C27 | H27 | 113.9° | 120.0° |
| O26 | C25 | C27 | H27A | 126.9° | 120.0° |
| C25 | C27 | O28 | H27 | 120.0° | 120.0° |
| C25 | C27 | O28 | H27A | 120.8° | 120.0° |
| C25 | C27 | H27 | H27A | 120.8° | 120.0° |
| C25 | C27 | O28 | HO28 | 39.3° | 180.0° |
| O28 | C27 | H27 | H27A | 120.9° | 120.0° |
| H27 | C27 | O28 | HO28 | 80.7° | 60.0° |
| H27A | C27 | O28 | HO28 | 160.2° | 60.0° |
