A1IWE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C3 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| C13 | N14 | sing | 1.48Å | 1.47Å | |
| O18 | C16 | doub | 1.21Å | 1.22Å | |
| C22 | N1 | sing | 1.47Å | 1.45Å | |
| C22 | C20 | sing | 1.51Å | 1.56Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| N1 | C2 | sing | 1.40Å | 1.40Å | |
| C12 | N11 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | N14 | sing | 1.35Å | 1.36Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| N14 | C15 | sing | 1.47Å | 1.48Å | |
| C20 | N11 | sing | 1.35Å | 1.36Å | |
| C20 | O21 | doub | 1.21Å | 1.21Å | |
| N11 | C10 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | BR8 | sing | 1.89Å | 1.91Å | |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C17 | sing | 1.53Å | 1.51Å | |
| C15 | C10 | sing | 1.53Å | 1.50Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C9 | H9C | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C3 | C4 | 119.7° | 120.1° |
| C9 | C3 | C2 | 121.7° | 120.0° |
| C3 | C9 | H9A | 109.5° | 109.4° |
| C3 | C9 | H9B | 109.5° | 109.5° |
| C3 | C9 | H9C | 109.5° | 109.4° |
| C12 | C13 | N14 | 111.1° | 108.7° |
| C13 | C12 | N11 | 110.7° | 108.6° |
| C12 | C13 | H13A | 109.1° | 109.6° |
| C12 | C13 | H13B | 109.0° | 109.6° |
| C13 | C12 | H12B | 109.1° | 109.6° |
| C13 | C12 | H12A | 109.2° | 109.6° |
| C13 | N14 | C16 | 120.7° | 120.6° |
| C13 | N14 | C15 | 115.4° | 118.7° |
| N14 | C13 | H13A | 109.0° | 109.6° |
| N14 | C13 | H13B | 109.1° | 109.5° |
| O18 | C16 | N14 | 121.9° | 120.0° |
| O18 | C16 | C17 | 120.1° | 120.0° |
| N1 | C22 | C20 | 116.0° | 109.4° |
| C22 | N1 | C2 | 126.2° | 120.0° |
| C22 | N1 | H1 | 105.1° | 120.0° |
| N1 | C22 | H22A | 107.8° | 109.5° |
| N1 | C22 | H22B | 107.8° | 109.5° |
| C22 | C20 | N11 | 121.0° | 119.9° |
| C22 | C20 | O21 | 117.8° | 120.0° |
| C20 | C22 | H22A | 107.8° | 109.5° |
| C20 | C22 | H22B | 107.8° | 109.5° |
| C4 | C3 | C2 | 118.6° | 119.9° |
| C3 | C4 | C5 | 120.3° | 120.1° |
| C3 | C4 | H4 | 119.9° | 119.9° |
| C3 | C2 | N1 | 119.0° | 120.1° |
| C3 | C2 | C7 | 120.0° | 119.9° |
| N1 | C2 | C7 | 120.9° | 120.1° |
| C2 | N1 | H1 | 105.2° | 120.0° |
| C12 | N11 | C20 | 128.9° | 120.6° |
| C12 | N11 | C10 | 109.4° | 118.8° |
| N11 | C12 | H12B | 109.2° | 109.7° |
| N11 | C12 | H12A | 109.2° | 109.5° |
| C4 | C5 | C6 | 121.5° | 120.1° |
| C4 | C5 | BR8 | 118.9° | 120.0° |
| C5 | C4 | H4 | 119.8° | 120.0° |
| C2 | C7 | C6 | 120.5° | 120.0° |
| C2 | C7 | H7 | 119.7° | 120.0° |
| N14 | C16 | C17 | 118.0° | 120.0° |
| C16 | N14 | C15 | 123.6° | 120.7° |
| C16 | C17 | C19 | 111.6° | 109.5° |
| C16 | C17 | H17A | 109.0° | 109.5° |
| C16 | C17 | H17B | 108.9° | 109.5° |
| N14 | C15 | C10 | 111.5° | 108.6° |
| N14 | C15 | H15B | 109.0° | 109.6° |
| N14 | C15 | H15A | 109.0° | 109.7° |
| N11 | C20 | O21 | 121.3° | 120.1° |
| C20 | N11 | C10 | 121.7° | 120.6° |
| N11 | C10 | C15 | 110.3° | 108.8° |
| N11 | C10 | H10B | 109.3° | 109.6° |
| N11 | C10 | H10A | 109.3° | 109.6° |
| C6 | C5 | BR8 | 119.6° | 119.9° |
| C5 | C6 | C7 | 119.0° | 120.1° |
| C5 | C6 | H6 | 120.5° | 119.9° |
| C7 | C6 | H6 | 120.5° | 120.0° |
| C6 | C7 | H7 | 119.8° | 120.0° |
| C19 | C17 | H17A | 108.9° | 109.5° |
| C19 | C17 | H17B | 108.9° | 109.4° |
| C17 | C19 | H19B | 109.5° | 109.5° |
| C17 | C19 | H19A | 109.5° | 109.4° |
| C17 | C19 | H19C | 109.5° | 109.5° |
| C15 | C10 | H10B | 109.3° | 109.6° |
| C15 | C10 | H10A | 109.2° | 109.6° |
| C10 | C15 | H15B | 109.0° | 109.7° |
| C10 | C15 | H15A | 109.0° | 109.6° |
| H10B | C10 | H10A | 109.5° | 109.6° |
| H13A | C13 | H13B | 109.5° | 109.7° |
| H15B | C15 | H15A | 109.5° | 109.6° |
| H17A | C17 | H17B | 109.5° | 109.5° |
| H22A | C22 | H22B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9C | 109.5° | 109.4° |
| H9B | C9 | H9C | 109.5° | 109.5° |
| H12B | C12 | H12A | 109.5° | 109.8° |
| H19B | C19 | H19A | 109.5° | 109.5° |
| H19B | C19 | H19C | 109.4° | 109.5° |
| H19A | C19 | H19C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C3 | C4 | C2 | 179.5° | 179.6° |
| C9 | C3 | C2 | N1 | 0.8° | 0.2° |
| C9 | C3 | C4 | C5 | 179.3° | 180.0° |
| C9 | C3 | C2 | C7 | 179.2° | 180.0° |
| C9 | C3 | C4 | H4 | 0.7° | 0.2° |
| C3 | C9 | H9A | H9B | 120.0° | 120.0° |
| C3 | C9 | H9A | H9C | 120.0° | 119.9° |
| C3 | C9 | H9B | H9C | 120.0° | 120.0° |
| C12 | C13 | N14 | H13A | 120.3° | 119.8° |
| C12 | C13 | N14 | H13B | 120.2° | 119.7° |
| C13 | C12 | N11 | H12B | 120.2° | 119.8° |
| C13 | C12 | N11 | H12A | 120.2° | 119.7° |
| C12 | C13 | N14 | C16 | 139.6° | 124.8° |
| C12 | C13 | N14 | C15 | 46.6° | 55.1° |
| C13 | C12 | N11 | C20 | 120.9° | 124.7° |
| C13 | C12 | N11 | C10 | 62.6° | 55.2° |
| C12 | C13 | H13A | H13B | 119.2° | 120.4° |
| C13 | C12 | H12B | H12A | 119.4° | 120.5° |
| C13 | N14 | C16 | O18 | 2.7° | 0.1° |
| N14 | C13 | C12 | N11 | 53.9° | 49.4° |
| C13 | N14 | C16 | C15 | 173.4° | 179.9° |
| C13 | N14 | C16 | C17 | 176.5° | 180.0° |
| C13 | N14 | C15 | C10 | 46.6° | 55.1° |
| N14 | C13 | H13A | H13B | 119.3° | 120.3° |
| C13 | N14 | C15 | H15B | 166.9° | 64.7° |
| C13 | N14 | C15 | H15A | 73.8° | 174.9° |
| N14 | C13 | C12 | H12B | 174.0° | 169.2° |
| N14 | C13 | C12 | H12A | 66.3° | 70.3° |
| O18 | C16 | N14 | C17 | 179.2° | 179.9° |
| O18 | C16 | N14 | C15 | 176.0° | 179.8° |
| O18 | C16 | C17 | C19 | 9.0° | 0.0° |
| O18 | C16 | C17 | H17A | 111.3° | 120.0° |
| O18 | C16 | C17 | H17B | 129.3° | 120.0° |
| N1 | C22 | C20 | H22A | 121.0° | 120.0° |
| N1 | C22 | C20 | H22B | 120.9° | 120.0° |
| C22 | N1 | C2 | C3 | 144.4° | 180.0° |
| C22 | N1 | C2 | H1 | 122.2° | 179.7° |
| C22 | N1 | C2 | C7 | 37.2° | 0.3° |
| N1 | C22 | C20 | N11 | 92.1° | 180.0° |
| N1 | C22 | C20 | O21 | 88.3° | 0.0° |
| N1 | C22 | H22A | H22B | 117.1° | 120.0° |
| C20 | C22 | N1 | C2 | 98.0° | 180.0° |
| C22 | C20 | N11 | C12 | 1.9° | 0.1° |
| C22 | C20 | N11 | O21 | 179.6° | 180.0° |
| C22 | C20 | N11 | C10 | 178.1° | 180.0° |
| C20 | C22 | N1 | H1 | 139.8° | 0.3° |
| C20 | C22 | H22A | H22B | 117.0° | 120.0° |
| C4 | C3 | C2 | N1 | 178.7° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C4 | C3 | C2 | C7 | 0.3° | 0.5° |
| C3 | C4 | C5 | C6 | 0.0° | 0.2° |
| C3 | C4 | C5 | BR8 | 178.4° | 179.8° |
| C4 | C3 | C9 | H9A | 90.2° | 90.0° |
| C4 | C3 | C9 | H9B | 149.8° | 150.0° |
| C4 | C3 | C9 | H9C | 29.8° | 29.9° |
| C3 | C2 | N1 | C7 | 178.4° | 179.8° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C3 | C2 | C7 | C6 | 0.2° | 0.2° |
| C3 | C2 | N1 | H1 | 22.2° | 0.3° |
| C2 | C3 | C4 | H4 | 179.8° | 179.7° |
| C3 | C2 | C7 | H7 | 179.8° | 179.8° |
| C2 | C3 | C9 | H9A | 90.3° | 89.6° |
| C2 | C3 | C9 | H9B | 29.7° | 30.5° |
| C2 | C3 | C9 | H9C | 149.7° | 150.5° |
| N1 | C2 | C7 | C6 | 178.5° | 180.0° |
| N1 | C2 | C7 | H7 | 1.5° | 0.0° |
| C2 | N1 | C22 | H22A | 141.1° | 60.0° |
| C2 | N1 | C22 | H22B | 23.0° | 60.0° |
| C12 | N11 | C20 | C10 | 176.1° | 179.9° |
| C12 | N11 | C20 | O21 | 178.5° | 180.0° |
| C12 | N11 | C10 | C15 | 62.1° | 55.3° |
| C12 | N11 | C10 | H10B | 177.7° | 64.5° |
| C12 | N11 | C10 | H10A | 58.0° | 175.2° |
| N11 | C12 | C13 | H13A | 174.1° | 169.2° |
| N11 | C12 | C13 | H13B | 66.4° | 70.3° |
| N11 | C12 | H12B | H12A | 119.4° | 120.3° |
| C4 | C5 | C6 | BR8 | 178.5° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C2 | C7 | C6 | C5 | 0.0° | 0.0° |
| C2 | C7 | C6 | H7 | 180.0° | 180.0° |
| C7 | C2 | N1 | H1 | 159.4° | 180.0° |
| C2 | C7 | C6 | H6 | 180.0° | 180.0° |
| N14 | C16 | C17 | C19 | 171.8° | 179.9° |
| C16 | N14 | C15 | C10 | 139.8° | 124.8° |
| C16 | N14 | C13 | H13A | 19.3° | 5.0° |
| C16 | N14 | C13 | H13B | 100.2° | 115.5° |
| C16 | N14 | C15 | H15B | 19.5° | 115.4° |
| C16 | N14 | C15 | H15A | 99.9° | 5.0° |
| N14 | C16 | C17 | H17A | 67.9° | 60.0° |
| N14 | C16 | C17 | H17B | 51.5° | 60.0° |
| C17 | C16 | N14 | C15 | 3.2° | 0.1° |
| C16 | C17 | C19 | H17A | 120.3° | 120.0° |
| C16 | C17 | C19 | H17B | 120.3° | 120.0° |
| C16 | C17 | H17A | H17B | 119.0° | 120.0° |
| C16 | C17 | C19 | H19B | 180.0° | 60.0° |
| C16 | C17 | C19 | H19A | 60.0° | 60.0° |
| C16 | C17 | C19 | H19C | 60.0° | 180.0° |
| N14 | C15 | C10 | N11 | 53.5° | 49.6° |
| N14 | C15 | C10 | H15B | 120.3° | 119.8° |
| N14 | C15 | C10 | H15A | 120.3° | 119.9° |
| N14 | C15 | C10 | H10B | 173.6° | 70.3° |
| N14 | C15 | C10 | H10A | 66.7° | 169.3° |
| C15 | N14 | C13 | H13A | 166.8° | 174.9° |
| C15 | N14 | C13 | H13B | 73.7° | 64.6° |
| N14 | C15 | H15B | H15A | 119.1° | 120.5° |
| C20 | N11 | C10 | C15 | 121.0° | 124.6° |
| C20 | N11 | C10 | H10B | 0.9° | 115.5° |
| C20 | N11 | C10 | H10A | 118.9° | 4.8° |
| N11 | C20 | C22 | H22A | 28.9° | 60.0° |
| N11 | C20 | C22 | H22B | 147.0° | 60.0° |
| C20 | N11 | C12 | H12B | 0.7° | 4.9° |
| C20 | N11 | C12 | H12A | 118.9° | 115.6° |
| O21 | C20 | N11 | C10 | 2.4° | 0.0° |
| O21 | C20 | C22 | H22A | 150.7° | 120.0° |
| O21 | C20 | C22 | H22B | 32.6° | 120.0° |
| N11 | C10 | C15 | H10B | 120.1° | 119.8° |
| N11 | C10 | C15 | H10A | 120.1° | 119.8° |
| N11 | C10 | H10B | H10A | 119.6° | 120.3° |
| N11 | C10 | C15 | H15B | 173.8° | 70.2° |
| N11 | C10 | C15 | H15A | 66.9° | 169.4° |
| C10 | N11 | C12 | H12B | 177.2° | 175.0° |
| C10 | N11 | C12 | H12A | 57.6° | 64.5° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| BR8 | C5 | C6 | C7 | 178.3° | 180.0° |
| BR8 | C5 | C4 | H4 | 1.6° | 0.0° |
| BR8 | C5 | C6 | H6 | 1.7° | 0.0° |
| C19 | C17 | H17A | H17B | 119.0° | 119.9° |
| C17 | C19 | H19B | H19A | 120.0° | 120.0° |
| C17 | C19 | H19B | H19C | 120.0° | 120.0° |
| C17 | C19 | H19A | H19C | 120.0° | 120.0° |
| C15 | C10 | H10B | H10A | 119.6° | 120.4° |
| C10 | C15 | H15B | H15A | 119.1° | 120.4° |
| H1 | N1 | C22 | H22A | 18.9° | 119.7° |
| H1 | N1 | C22 | H22B | 99.3° | 120.3° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| H10B | C10 | C15 | H15B | 66.1° | 169.9° |
| H10B | C10 | C15 | H15A | 53.3° | 49.6° |
| H10A | C10 | C15 | H15B | 53.6° | 49.6° |
| H10A | C10 | C15 | H15A | 173.0° | 70.8° |
| H13A | C13 | C12 | H12B | 65.7° | 71.0° |
| H13A | C13 | C12 | H12A | 53.9° | 49.5° |
| H13B | C13 | C12 | H12B | 53.8° | 49.5° |
| H13B | C13 | C12 | H12A | 173.4° | 170.0° |
| H17A | C17 | C19 | H19B | 59.7° | 180.0° |
| H17A | C17 | C19 | H19A | 179.7° | 60.0° |
| H17A | C17 | C19 | H19C | 60.3° | 59.9° |
| H17B | C17 | C19 | H19B | 59.7° | 60.0° |
| H17B | C17 | C19 | H19A | 60.3° | 180.0° |
| H17B | C17 | C19 | H19C | 179.7° | 60.0° |
| H9A | C9 | H9B | H9C | 120.0° | 120.0° |
| H19B | C19 | H19A | H19C | 120.0° | 120.0° |
