A1EK7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.35Å | 1.36Å | |
| C2 | C3 | doub | 1.37Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.37Å | 1.36Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | N8 | sing | 1.31Å | 1.32Å | Aromatic |
| N8 | C9 | doub | 1.33Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.42Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.50Å | |
| C11 | N12 | sing | 1.35Å | 1.34Å | |
| N12 | C13 | sing | 1.46Å | 1.46Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.41Å | |
| O18 | C19 | sing | 1.43Å | 1.33Å | |
| C19 | F20 | sing | 1.40Å | 1.32Å | |
| C19 | F21 | sing | 1.40Å | 1.32Å | |
| C19 | F22 | sing | 1.40Å | 1.32Å | |
| C17 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | O26 | sing | 1.43Å | 1.42Å | |
| C11 | O27 | doub | 1.22Å | 1.23Å | |
| C10 | C28 | doub | 1.39Å | 1.38Å | Aromatic |
| C28 | C2 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | C4 | sing | 1.42Å | 1.41Å | Aromatic |
| C24 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C3 | 118.5° | 119.5° |
| F1 | C2 | C28 | 117.7° | 119.4° |
| C2 | C3 | C4 | 118.4° | 120.1° |
| C3 | C2 | C28 | 123.8° | 121.1° |
| C2 | C3 | H3 | 120.8° | 120.0° |
| C3 | C4 | C5 | 123.0° | 121.3° |
| C3 | C4 | C9 | 119.9° | 119.8° |
| C4 | C3 | H3 | 120.8° | 120.0° |
| C4 | C5 | C6 | 120.1° | 118.2° |
| C5 | C4 | C9 | 117.1° | 118.9° |
| C4 | C5 | H5 | 120.0° | 120.9° |
| C5 | C6 | C7 | 118.6° | 119.9° |
| C6 | C5 | H5 | 119.9° | 120.9° |
| C5 | C6 | H6 | 120.7° | 120.0° |
| C6 | C7 | N8 | 124.4° | 121.6° |
| C7 | C6 | H6 | 120.7° | 120.0° |
| C6 | C7 | H7 | 117.8° | 119.2° |
| C7 | N8 | C9 | 117.5° | 121.4° |
| N8 | C7 | H7 | 117.8° | 119.1° |
| N8 | C9 | C10 | 118.7° | 121.0° |
| N8 | C9 | C4 | 122.3° | 120.0° |
| C9 | C10 | C11 | 125.0° | 120.4° |
| C9 | C10 | C28 | 118.9° | 119.4° |
| C10 | C9 | C4 | 119.1° | 119.0° |
| C10 | C11 | N12 | 116.3° | 120.0° |
| C10 | C11 | O27 | 121.5° | 120.0° |
| C11 | C10 | C28 | 116.1° | 120.3° |
| C11 | N12 | C13 | 122.2° | 120.0° |
| N12 | C11 | O27 | 122.2° | 120.0° |
| C11 | N12 | H12 | 118.9° | 120.0° |
| N12 | C13 | C14 | 112.7° | 109.5° |
| N12 | C13 | C25 | 108.7° | 109.5° |
| N12 | C13 | H13 | 108.5° | 109.5° |
| C13 | N12 | H12 | 118.9° | 120.0° |
| C13 | C14 | C15 | 121.0° | 120.0° |
| C14 | C13 | C25 | 111.3° | 109.5° |
| C13 | C14 | C24 | 120.7° | 119.9° |
| C14 | C13 | H13 | 107.8° | 109.4° |
| C14 | C15 | C16 | 121.1° | 120.1° |
| C15 | C14 | C24 | 118.3° | 120.1° |
| C14 | C15 | H15 | 119.4° | 119.9° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C15 | C16 | H16 | 120.2° | 120.0° |
| C16 | C15 | H15 | 119.4° | 120.0° |
| C16 | C17 | O18 | 120.1° | 120.1° |
| C16 | C17 | C23 | 119.9° | 119.9° |
| C17 | C16 | H16 | 120.1° | 120.0° |
| C17 | O18 | C19 | 117.6° | 117.0° |
| O18 | C17 | C23 | 120.0° | 120.0° |
| O18 | C19 | F20 | 111.4° | 109.5° |
| O18 | C19 | F21 | 111.5° | 109.4° |
| O18 | C19 | F22 | 111.5° | 109.5° |
| F20 | C19 | F21 | 107.4° | 109.5° |
| F20 | C19 | F22 | 107.4° | 109.5° |
| F21 | C19 | F22 | 107.4° | 109.4° |
| C17 | C23 | C24 | 119.7° | 119.9° |
| C17 | C23 | H23 | 120.2° | 120.0° |
| C23 | C24 | C14 | 121.2° | 120.1° |
| C24 | C23 | H23 | 120.2° | 120.1° |
| C23 | C24 | H24 | 119.4° | 119.9° |
| C13 | C25 | O26 | 111.1° | 109.5° |
| C13 | C25 | H25A | 109.0° | 109.5° |
| C13 | C25 | H25B | 109.1° | 109.5° |
| C25 | C13 | H13 | 107.7° | 109.5° |
| O26 | C25 | H25A | 109.1° | 109.5° |
| O26 | C25 | H25B | 109.1° | 109.5° |
| C25 | O26 | H26 | 109.5° | 114.0° |
| C10 | C28 | C2 | 120.0° | 120.6° |
| C10 | C28 | H28 | 120.0° | 119.7° |
| C2 | C28 | H28 | 120.0° | 119.7° |
| C14 | C24 | H24 | 119.4° | 120.0° |
| H25A | C25 | H25B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C3 | C28 | 179.9° | 179.9° |
| F1 | C2 | C3 | C4 | 179.9° | 180.0° |
| F1 | C2 | C28 | C10 | 179.8° | 179.9° |
| F1 | C2 | C3 | H3 | 0.1° | 0.1° |
| F1 | C2 | C28 | H28 | 0.2° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 179.9° | 179.9° |
| C3 | C2 | C28 | C10 | 0.1° | 0.1° |
| C2 | C3 | C4 | C9 | 0.0° | 0.1° |
| C3 | C2 | C28 | H28 | 179.9° | 180.0° |
| C3 | C4 | C5 | C9 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 179.9° | 179.9° |
| C3 | C4 | C9 | N8 | 179.9° | 179.7° |
| C3 | C4 | C9 | C10 | 0.0° | 0.1° |
| C4 | C3 | C2 | C28 | 0.0° | 0.1° |
| C3 | C4 | C5 | H5 | 0.1° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 0.0° | 0.2° |
| C5 | C4 | C9 | N8 | 0.0° | 0.3° |
| C5 | C4 | C9 | C10 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | N8 | 0.0° | 0.2° |
| C6 | C5 | C4 | C9 | 0.0° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C6 | C7 | N8 | H7 | 180.0° | 179.8° |
| C6 | C7 | N8 | C9 | 0.0° | 0.1° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C7 | N8 | C9 | C10 | 180.0° | 180.0° |
| C7 | N8 | C9 | C4 | 0.0° | 0.3° |
| N8 | C7 | C6 | H6 | 180.0° | 179.7° |
| N8 | C9 | C10 | C4 | 179.9° | 179.7° |
| N8 | C9 | C10 | C11 | 1.6° | 0.3° |
| N8 | C9 | C10 | C28 | 179.9° | 179.7° |
| C9 | N8 | C7 | H7 | 180.0° | 179.7° |
| C9 | C10 | C11 | C28 | 178.6° | 180.0° |
| C9 | C10 | C11 | N12 | 25.6° | 180.0° |
| C9 | C10 | C11 | O27 | 154.4° | 0.0° |
| C9 | C10 | C28 | C2 | 0.1° | 0.0° |
| C9 | C10 | C28 | H28 | 179.9° | 180.0° |
| C10 | C11 | N12 | O27 | 180.0° | 180.0° |
| C10 | C11 | N12 | C13 | 177.1° | 180.0° |
| C11 | C10 | C28 | C2 | 178.6° | 180.0° |
| C11 | C10 | C9 | C4 | 178.5° | 180.0° |
| C11 | C10 | C28 | H28 | 1.4° | 0.0° |
| C10 | C11 | N12 | H12 | 2.9° | 0.0° |
| C11 | N12 | C13 | H12 | 180.0° | 180.0° |
| C11 | N12 | C13 | C14 | 92.6° | 155.0° |
| C11 | N12 | C13 | C25 | 143.6° | 85.0° |
| N12 | C11 | C10 | C28 | 153.0° | 0.0° |
| C11 | N12 | C13 | H13 | 26.7° | 35.0° |
| N12 | C13 | C14 | C25 | 122.4° | 120.0° |
| N12 | C13 | C14 | H13 | 119.7° | 120.0° |
| N12 | C13 | C14 | C15 | 15.1° | 140.0° |
| N12 | C13 | C25 | H13 | 117.4° | 120.0° |
| N12 | C13 | C25 | O26 | 54.6° | 65.0° |
| C13 | N12 | C11 | O27 | 2.9° | 0.0° |
| N12 | C13 | C14 | C24 | 166.0° | 40.1° |
| N12 | C13 | C25 | H25A | 65.6° | 55.0° |
| N12 | C13 | C25 | H25B | 174.9° | 175.0° |
| C13 | C14 | C15 | C24 | 178.9° | 179.9° |
| C13 | C14 | C15 | C16 | 178.8° | 180.0° |
| C13 | C14 | C24 | C23 | 178.9° | 179.7° |
| C14 | C13 | C25 | H13 | 118.0° | 119.9° |
| C14 | C13 | C25 | O26 | 70.0° | 55.0° |
| C14 | C13 | C25 | H25A | 169.7° | 175.1° |
| C14 | C13 | C25 | H25B | 50.2° | 65.0° |
| C13 | C14 | C15 | H15 | 1.2° | 0.1° |
| C13 | C14 | C24 | H24 | 1.1° | 0.2° |
| C14 | C13 | N12 | H12 | 87.4° | 25.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C24 | C23 | 0.0° | 0.2° |
| C15 | C14 | C13 | C25 | 107.3° | 99.9° |
| C14 | C15 | C16 | H16 | 179.9° | 179.9° |
| C15 | C14 | C13 | H13 | 134.8° | 20.0° |
| C15 | C14 | C24 | H24 | 180.0° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | O18 | 178.4° | 180.0° |
| C15 | C16 | C17 | C23 | 0.0° | 0.4° |
| C16 | C15 | C14 | C24 | 0.1° | 0.1° |
| C16 | C17 | O18 | C23 | 178.4° | 179.6° |
| C16 | C17 | O18 | C19 | 90.0° | 0.4° |
| C16 | C17 | C23 | C24 | 0.0° | 0.6° |
| C17 | C16 | C15 | H15 | 179.9° | 179.9° |
| C16 | C17 | C23 | H23 | 180.0° | 179.7° |
| C17 | O18 | C19 | F20 | 52.0° | 60.0° |
| C17 | O18 | C19 | F21 | 171.9° | 60.1° |
| C17 | O18 | C19 | F22 | 68.1° | 180.0° |
| O18 | C17 | C23 | C24 | 178.4° | 179.7° |
| O18 | C17 | C16 | H16 | 1.6° | 0.1° |
| O18 | C17 | C23 | H23 | 1.6° | 0.1° |
| O18 | C19 | F20 | F21 | 122.3° | 120.0° |
| O18 | C19 | F20 | F22 | 122.5° | 120.1° |
| O18 | C19 | F21 | F22 | 122.5° | 120.0° |
| C19 | O18 | C17 | C23 | 91.6° | 180.0° |
| F20 | C19 | F21 | F22 | 115.2° | 120.0° |
| C17 | C23 | C24 | H23 | 180.0° | 179.6° |
| C17 | C23 | C24 | C14 | 0.0° | 0.6° |
| C23 | C17 | C16 | H16 | 180.0° | 179.7° |
| C17 | C23 | C24 | H24 | 180.0° | 180.0° |
| C23 | C24 | C14 | H24 | 180.0° | 179.5° |
| C13 | C25 | O26 | H25A | 120.2° | 120.0° |
| C13 | C25 | O26 | H25B | 120.3° | 120.0° |
| C25 | C13 | C14 | C24 | 71.6° | 80.0° |
| C13 | C25 | H25A | H25B | 119.2° | 120.0° |
| C25 | C13 | N12 | H12 | 36.5° | 95.0° |
| C13 | C25 | O26 | H26 | 180.0° | 180.0° |
| O26 | C25 | H25A | H25B | 119.3° | 120.0° |
| O26 | C25 | C13 | H13 | 172.0° | 175.0° |
| O27 | C11 | C10 | C28 | 27.0° | 180.0° |
| O27 | C11 | N12 | H12 | 177.1° | 180.0° |
| C10 | C28 | C2 | H28 | 180.0° | 180.0° |
| C28 | C10 | C9 | C4 | 0.1° | 0.0° |
| C28 | C2 | C3 | H3 | 180.0° | 180.0° |
| C9 | C4 | C3 | H3 | 180.0° | 180.0° |
| C9 | C4 | C5 | H5 | 180.0° | 179.8° |
| C24 | C14 | C15 | H15 | 179.9° | 180.0° |
| C24 | C14 | C13 | H13 | 46.3° | 160.1° |
| C14 | C24 | C23 | H23 | 180.0° | 179.8° |
| H25A | C25 | C13 | H13 | 51.7° | 65.0° |
| H25A | C25 | O26 | H26 | 59.8° | 59.9° |
| H25B | C25 | C13 | H13 | 67.8° | 54.9° |
| H25B | C25 | O26 | H26 | 59.7° | 60.0° |
| H16 | C16 | C15 | H15 | 0.1° | 0.1° |
| H13 | C13 | N12 | H12 | 153.3° | 145.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.1° |
| H23 | C23 | C24 | H24 | 0.0° | 0.3° |
