AK8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | N2 | doub | 1.32Å | 1.32Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.48Å | 1.40Å | Aromatic |
| C5 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | N4 | sing | 1.47Å | 1.48Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.54Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| N4 | C1 | sing | 1.38Å | 1.34Å | |
| C1 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C11 | sing | 1.36Å | 1.37Å | |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | N5 | sing | 1.40Å | 1.35Å | |
| N5 | C18 | sing | 1.35Å | 1.34Å | |
| C18 | O2 | doub | 1.22Å | 1.23Å | |
| C18 | N6 | sing | 1.35Å | 1.35Å | |
| N6 | C19 | sing | 1.40Å | 1.35Å | |
| C23 | C25 | sing | 1.51Å | 1.55Å | |
| C25 | F2 | sing | 1.40Å | 1.33Å | |
| C25 | F3 | sing | 1.40Å | 1.34Å | |
| C25 | F1 | sing | 1.40Å | 1.34Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 121.1° | 120.6° |
| N1 | C1 | N4 | 120.0° | 119.1° |
| N1 | C1 | N2 | 120.4° | 121.7° |
| N1 | C2 | C5 | 119.1° | 120.5° |
| N1 | C2 | C3 | 118.6° | 119.0° |
| C8 | N3 | C9 | 121.8° | 121.8° |
| N3 | C8 | C7 | 121.0° | 121.1° |
| N3 | C8 | H8 | 119.5° | 119.5° |
| N3 | C9 | C5 | 120.0° | 120.5° |
| N3 | C9 | O1 | 120.4° | 119.8° |
| N2 | C4 | C3 | 119.1° | 119.3° |
| C4 | N2 | C1 | 121.7° | 121.0° |
| N2 | C4 | H4 | 120.5° | 120.4° |
| C4 | C3 | C2 | 119.2° | 118.4° |
| C3 | C4 | H4 | 120.5° | 120.3° |
| C4 | C3 | H3 | 120.4° | 120.8° |
| C6 | C5 | C2 | 118.3° | 120.5° |
| C6 | C5 | C9 | 119.1° | 118.9° |
| C5 | C6 | C7 | 119.2° | 118.3° |
| C5 | C6 | H6 | 120.4° | 120.8° |
| C2 | C5 | C9 | 122.6° | 120.6° |
| C5 | C2 | C3 | 122.3° | 120.5° |
| C5 | C9 | O1 | 119.7° | 119.8° |
| C6 | C7 | C8 | 118.9° | 119.4° |
| C7 | C6 | H6 | 120.4° | 120.8° |
| C6 | C7 | H7 | 120.5° | 120.3° |
| C8 | C7 | H7 | 120.6° | 120.3° |
| C7 | C8 | H8 | 119.5° | 119.4° |
| C10 | N4 | C1 | 121.5° | 120.0° |
| N4 | C10 | H10 | 109.5° | 109.5° |
| N4 | C10 | H10A | 109.4° | 109.4° |
| N4 | C10 | H10B | 109.5° | 109.5° |
| C10 | N4 | HN4 | 105.6° | 120.0° |
| C12 | C13 | C14 | 120.2° | 120.0° |
| C13 | C12 | C11 | 120.7° | 120.0° |
| C12 | C13 | H13 | 119.9° | 120.0° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C13 | C14 | C15 | 119.0° | 120.0° |
| C13 | C14 | N5 | 121.9° | 120.0° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C16 | C15 | C14 | 121.2° | 120.0° |
| C15 | C16 | C17 | 118.9° | 120.0° |
| C15 | C16 | C11 | 119.5° | 120.0° |
| C16 | C15 | H15 | 119.4° | 120.1° |
| C15 | C14 | N5 | 119.1° | 120.0° |
| C14 | C15 | H15 | 119.4° | 120.0° |
| C17 | C16 | C11 | 121.5° | 120.0° |
| C16 | C17 | H17 | 109.5° | 109.4° |
| C16 | C17 | H17A | 109.5° | 109.5° |
| C16 | C17 | H17B | 109.4° | 109.5° |
| C21 | C20 | C19 | 120.4° | 119.9° |
| C20 | C21 | C22 | 120.5° | 120.1° |
| C21 | C20 | H20 | 119.8° | 120.0° |
| C20 | C21 | H21 | 119.8° | 120.0° |
| C20 | C19 | C24 | 118.6° | 119.9° |
| C20 | C19 | N6 | 122.7° | 120.1° |
| C19 | C20 | H20 | 119.8° | 120.0° |
| C21 | C22 | C23 | 120.2° | 120.1° |
| C22 | C21 | H21 | 119.7° | 119.9° |
| C21 | C22 | H22 | 119.9° | 119.9° |
| C22 | C23 | C24 | 118.8° | 120.1° |
| C22 | C23 | C25 | 119.4° | 119.9° |
| C23 | C22 | H22 | 119.9° | 120.0° |
| C19 | C24 | C23 | 121.4° | 119.9° |
| C24 | C19 | N6 | 118.7° | 120.1° |
| C19 | C24 | H24 | 119.3° | 120.1° |
| C24 | C23 | C25 | 121.8° | 120.0° |
| C23 | C24 | H24 | 119.3° | 120.0° |
| N4 | C1 | N2 | 119.6° | 119.2° |
| C1 | N4 | HN4 | 105.6° | 120.0° |
| C2 | C3 | H3 | 120.4° | 120.8° |
| C9 | O1 | C11 | 118.5° | 117.9° |
| O1 | C11 | C16 | 121.9° | 120.0° |
| O1 | C11 | C12 | 118.7° | 120.0° |
| C16 | C11 | C12 | 119.4° | 120.0° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| C14 | N5 | C18 | 123.4° | 120.0° |
| C14 | N5 | HN5 | 118.3° | 120.0° |
| N5 | C18 | O2 | 121.4° | 120.0° |
| N5 | C18 | N6 | 115.5° | 120.0° |
| C18 | N5 | HN5 | 118.3° | 120.1° |
| O2 | C18 | N6 | 123.1° | 120.0° |
| C18 | N6 | C19 | 128.2° | 120.1° |
| C18 | N6 | HN6 | 115.9° | 119.9° |
| C19 | N6 | HN6 | 115.9° | 120.0° |
| C23 | C25 | F2 | 111.8° | 109.5° |
| C23 | C25 | F3 | 110.1° | 109.5° |
| C23 | C25 | F1 | 109.0° | 109.5° |
| F2 | C25 | F3 | 107.5° | 109.5° |
| F2 | C25 | F1 | 108.8° | 109.5° |
| F3 | C25 | F1 | 109.6° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.4° |
| H10 | C10 | H10B | 109.4° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | C4 | 0.0° | 0.1° |
| C1 | N1 | C2 | C5 | 179.7° | 180.0° |
| N1 | C1 | N4 | C10 | 10.4° | 180.0° |
| N1 | C1 | N4 | N2 | 179.8° | 180.0° |
| C1 | N1 | C2 | C3 | 1.0° | 0.0° |
| N1 | C1 | N4 | HN4 | 109.6° | 0.0° |
| N1 | C2 | C3 | C4 | 0.7° | 0.1° |
| N1 | C2 | C5 | C6 | 36.3° | 180.0° |
| N1 | C2 | C5 | C3 | 178.7° | 179.9° |
| N1 | C2 | C5 | C9 | 143.9° | 0.0° |
| C2 | N1 | C1 | N4 | 179.6° | 180.0° |
| C2 | N1 | C1 | N2 | 0.6° | 0.0° |
| N1 | C2 | C3 | H3 | 179.3° | 180.0° |
| C8 | N3 | C9 | C5 | 0.3° | 0.0° |
| N3 | C8 | C7 | C6 | 0.2° | 0.0° |
| N3 | C8 | C7 | H8 | 180.0° | 180.0° |
| C8 | N3 | C9 | O1 | 179.6° | 180.0° |
| N3 | C8 | C7 | H7 | 179.8° | 180.0° |
| N3 | C9 | C5 | C6 | 0.4° | 0.0° |
| N3 | C9 | C5 | C2 | 179.9° | 179.9° |
| N3 | C9 | C5 | O1 | 179.3° | 180.0° |
| C9 | N3 | C8 | C7 | 0.2° | 0.0° |
| N3 | C9 | O1 | C11 | 7.9° | 5.0° |
| C9 | N3 | C8 | H8 | 179.8° | 180.0° |
| N2 | C4 | C3 | H4 | 180.0° | 179.9° |
| C4 | N2 | C1 | N4 | 179.7° | 180.0° |
| N2 | C4 | C3 | C2 | 0.1° | 0.1° |
| N2 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | C3 | C2 | C5 | 179.4° | 180.0° |
| C3 | C4 | N2 | C1 | 0.3° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C6 | C5 | C2 | C9 | 179.7° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | C5 | C2 | C3 | 142.4° | 0.0° |
| C6 | C5 | C9 | O1 | 179.7° | 180.0° |
| C5 | C6 | C7 | H7 | 179.7° | 180.0° |
| C2 | C5 | C6 | C7 | 179.9° | 180.0° |
| C2 | C5 | C9 | O1 | 0.6° | 0.0° |
| C2 | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | C2 | C3 | H3 | 0.6° | 0.1° |
| C9 | C5 | C6 | C7 | 0.4° | 0.0° |
| C9 | C5 | C2 | C3 | 37.4° | 180.0° |
| C5 | C9 | O1 | C11 | 172.8° | 175.0° |
| C9 | C5 | C6 | H6 | 179.6° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| C8 | C7 | C6 | H6 | 179.7° | 180.0° |
| C10 | N4 | C1 | HN4 | 120.0° | 180.0° |
| C10 | N4 | C1 | N2 | 169.3° | 0.0° |
| N4 | C10 | H10 | H10A | 120.0° | 119.9° |
| N4 | C10 | H10 | H10B | 120.0° | 120.0° |
| N4 | C10 | H10A | H10B | 120.0° | 120.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C13 | C12 | C11 | O1 | 179.3° | 180.0° |
| C13 | C12 | C11 | C16 | 0.7° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | N5 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | N5 | 179.7° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C14 | N5 | C18 | 63.9° | 35.1° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C13 | C12 | H12 | 180.0° | 180.0° |
| C13 | C14 | N5 | HN5 | 116.1° | 144.8° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | C11 | 179.3° | 180.0° |
| C15 | C16 | C11 | O1 | 179.5° | 179.9° |
| C15 | C16 | C11 | C12 | 0.9° | 0.0° |
| C16 | C15 | C14 | N5 | 179.8° | 180.0° |
| C15 | C16 | C17 | H17 | 103.3° | 90.0° |
| C15 | C16 | C17 | H17A | 136.7° | 150.0° |
| C15 | C16 | C17 | H17B | 16.7° | 30.0° |
| C14 | C15 | C16 | C17 | 179.8° | 180.0° |
| C14 | C15 | C16 | C11 | 0.5° | 0.0° |
| C15 | C14 | N5 | C18 | 116.4° | 144.8° |
| C15 | C14 | C13 | H13 | 179.6° | 179.7° |
| C15 | C14 | N5 | HN5 | 63.6° | 35.2° |
| C17 | C16 | C11 | O1 | 1.3° | 0.0° |
| C17 | C16 | C11 | C12 | 179.8° | 180.0° |
| C17 | C16 | C15 | H15 | 0.2° | 0.0° |
| C16 | C17 | H17 | H17A | 120.0° | 120.0° |
| C16 | C17 | H17 | H17B | 120.0° | 120.0° |
| C16 | C17 | H17A | H17B | 120.0° | 120.0° |
| C21 | C20 | C19 | H20 | 180.0° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.1° |
| C21 | C20 | C19 | C24 | 0.9° | 0.1° |
| C21 | C20 | C19 | N6 | 179.2° | 180.0° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.5° | 0.0° |
| C20 | C19 | C24 | N6 | 178.4° | 179.9° |
| C20 | C19 | C24 | C23 | 0.9° | 0.1° |
| C20 | C19 | N6 | C18 | 0.9° | 34.4° |
| C19 | C20 | C21 | H21 | 179.5° | 180.0° |
| C20 | C19 | C24 | H24 | 179.1° | 180.0° |
| C20 | C19 | N6 | HN6 | 179.0° | 145.6° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.1° |
| C21 | C22 | C23 | C25 | 179.8° | 179.9° |
| C22 | C21 | C20 | H20 | 179.5° | 179.7° |
| C22 | C23 | C24 | C19 | 0.4° | 0.0° |
| C22 | C23 | C24 | C25 | 179.7° | 180.0° |
| C22 | C23 | C25 | F2 | 150.4° | 0.0° |
| C22 | C23 | C25 | F3 | 90.1° | 120.0° |
| C22 | C23 | C25 | F1 | 30.1° | 120.0° |
| C23 | C22 | C21 | H21 | 180.0° | 180.0° |
| C22 | C23 | C24 | H24 | 179.6° | 179.9° |
| C19 | C24 | C23 | H24 | 180.0° | 179.9° |
| C24 | C19 | N6 | C18 | 177.4° | 145.6° |
| C19 | C24 | C23 | C25 | 179.3° | 180.0° |
| C24 | C19 | C20 | H20 | 179.1° | 179.8° |
| C24 | C19 | N6 | HN6 | 2.7° | 34.5° |
| C23 | C24 | C19 | N6 | 179.2° | 180.0° |
| C24 | C23 | C25 | F2 | 29.9° | 180.0° |
| C24 | C23 | C25 | F3 | 89.6° | 60.0° |
| C24 | C23 | C25 | F1 | 150.2° | 60.0° |
| C24 | C23 | C22 | H22 | 179.9° | 180.0° |
| C1 | N4 | C10 | H10 | 26.1° | 180.0° |
| C1 | N4 | C10 | H10A | 93.9° | 60.0° |
| C1 | N4 | C10 | H10B | 146.1° | 60.0° |
| C1 | N2 | C4 | H4 | 179.7° | 180.0° |
| N2 | C1 | N4 | HN4 | 70.7° | 180.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C9 | O1 | C11 | C16 | 83.8° | 87.6° |
| C9 | O1 | C11 | C12 | 97.7° | 92.4° |
| O1 | C11 | C16 | C12 | 178.5° | 180.0° |
| O1 | C11 | C12 | H12 | 0.7° | 0.0° |
| C11 | C16 | C15 | H15 | 179.5° | 180.0° |
| C11 | C16 | C17 | H17 | 76.0° | 90.0° |
| C11 | C16 | C17 | H17A | 44.0° | 30.0° |
| C11 | C16 | C17 | H17B | 164.0° | 150.0° |
| C16 | C11 | C12 | H12 | 179.3° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 179.7° |
| C14 | N5 | C18 | HN5 | 180.0° | 179.9° |
| C14 | N5 | C18 | O2 | 0.9° | 4.2° |
| C14 | N5 | C18 | N6 | 179.8° | 175.9° |
| N5 | C14 | C13 | H13 | 0.1° | 0.3° |
| N5 | C14 | C15 | H15 | 0.2° | 0.0° |
| N5 | C18 | O2 | N6 | 179.2° | 180.0° |
| N5 | C18 | N6 | C19 | 179.3° | 174.1° |
| N5 | C18 | N6 | HN6 | 0.7° | 5.8° |
| O2 | C18 | N6 | C19 | 1.5° | 5.9° |
| O2 | C18 | N5 | HN5 | 179.1° | 175.8° |
| O2 | C18 | N6 | HN6 | 178.5° | 174.2° |
| C18 | N6 | C19 | HN6 | 180.0° | 179.9° |
| N6 | C18 | N5 | HN5 | 0.2° | 4.2° |
| N6 | C19 | C20 | H20 | 0.8° | 0.3° |
| N6 | C19 | C24 | H24 | 0.8° | 0.1° |
| C23 | C25 | F2 | F3 | 121.0° | 120.0° |
| C23 | C25 | F2 | F1 | 120.4° | 120.0° |
| C23 | C25 | F3 | F1 | 119.9° | 120.0° |
| C25 | C23 | C22 | H22 | 0.2° | 0.0° |
| C25 | C23 | C24 | H24 | 0.7° | 0.1° |
| F2 | C25 | F3 | F1 | 118.1° | 120.0° |
| H4 | C4 | C3 | H3 | 0.1° | 0.1° |
| H6 | C6 | C7 | H7 | 0.3° | 0.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H10 | C10 | N4 | HN4 | 93.9° | 0.1° |
| H10A | C10 | N4 | HN4 | 146.1° | 120.0° |
| H10B | C10 | N4 | HN4 | 26.0° | 120.0° |
| H13 | C13 | C12 | H12 | 0.0° | 0.3° |
| H17 | C17 | H17A | H17B | 120.0° | 120.1° |
| H20 | C20 | C21 | H21 | 0.5° | 0.3° |
| H21 | C21 | C22 | H22 | 0.0° | 0.1° |
