AHK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.37Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C16 | sing | 1.36Å | 1.38Å | Aromatic |
| N1 | C15 | doub | 1.30Å | 1.35Å | Aromatic |
| C16 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.49Å | |
| C15 | N2 | sing | 1.36Å | 1.32Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | N2 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | N | sing | 1.47Å | 1.47Å | |
| N | C12 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.48Å | 1.50Å | |
| C7 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | CL | sing | 1.74Å | 1.73Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| C18 | H25 | sing | 1.08Å | 1.08Å | |
| C17 | H26 | sing | 1.08Å | 1.08Å | |
| N | H16 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 118.2° | 119.9° |
| C17 | C18 | C19 | 120.7° | 120.6° |
| C17 | C18 | H25 | 119.7° | 119.7° |
| C18 | C17 | H26 | 120.9° | 120.0° |
| C17 | C16 | N1 | 132.6° | 133.6° |
| C17 | C16 | C21 | 121.8° | 119.5° |
| C16 | C17 | H26 | 120.9° | 120.1° |
| C18 | C19 | C20 | 120.8° | 120.5° |
| C18 | C19 | H24 | 119.6° | 119.8° |
| C19 | C18 | H25 | 119.7° | 119.7° |
| C16 | N1 | C15 | 107.1° | 109.6° |
| N1 | C16 | C21 | 105.6° | 106.9° |
| N1 | C15 | C14 | 122.0° | 124.9° |
| N1 | C15 | N2 | 113.0° | 110.1° |
| C16 | C21 | C20 | 119.5° | 119.8° |
| C16 | C21 | N2 | 109.5° | 106.0° |
| C19 | C20 | C21 | 119.0° | 119.7° |
| C19 | C20 | H23 | 120.5° | 120.2° |
| C20 | C19 | H24 | 119.6° | 119.8° |
| C14 | C15 | N2 | 125.0° | 125.0° |
| C15 | C14 | C13 | 112.9° | 109.5° |
| C15 | C14 | H19 | 108.6° | 109.4° |
| C15 | C14 | H20 | 108.6° | 109.4° |
| C15 | N2 | C21 | 104.8° | 107.3° |
| C15 | N2 | H21 | 127.6° | 126.3° |
| C20 | C21 | N2 | 131.0° | 134.1° |
| C21 | C20 | H23 | 120.5° | 120.2° |
| C21 | N2 | H21 | 127.6° | 126.4° |
| C14 | C13 | N | 108.7° | 109.4° |
| C14 | C13 | H17 | 109.7° | 109.5° |
| C14 | C13 | H18 | 109.7° | 109.5° |
| C13 | C14 | H19 | 108.6° | 109.5° |
| C13 | C14 | H20 | 108.6° | 109.5° |
| C6 | C5 | C4 | 120.3° | 120.1° |
| C5 | C6 | C7 | 120.5° | 119.9° |
| C5 | C6 | H1 | 119.7° | 120.1° |
| C6 | C5 | H2 | 119.9° | 120.0° |
| C5 | C4 | C3 | 120.1° | 120.2° |
| C4 | C5 | H2 | 119.9° | 119.9° |
| C5 | C4 | H3 | 120.0° | 119.9° |
| C6 | C7 | C8 | 118.8° | 120.2° |
| C6 | C7 | C2 | 119.1° | 119.7° |
| C7 | C6 | H1 | 119.8° | 120.0° |
| C13 | N | C12 | 114.6° | 109.4° |
| C13 | N | H15 | 108.2° | 109.5° |
| N | C13 | H17 | 109.7° | 109.4° |
| N | C13 | H18 | 109.7° | 109.5° |
| C13 | N | H16 | 108.2° | 109.5° |
| N | C12 | C11 | 111.6° | 109.5° |
| N | C12 | H13 | 109.0° | 109.4° |
| N | C12 | H14 | 108.9° | 109.5° |
| C12 | N | H15 | 108.2° | 109.4° |
| C12 | N | H16 | 108.2° | 109.5° |
| C9 | C10 | C11 | 121.2° | 120.1° |
| C10 | C9 | C8 | 120.8° | 119.9° |
| C9 | C10 | H11 | 119.4° | 119.9° |
| C10 | C9 | H12 | 119.6° | 120.0° |
| C10 | C11 | C12 | 122.0° | 119.9° |
| C10 | C11 | C22 | 118.1° | 120.3° |
| C11 | C10 | H11 | 119.4° | 120.0° |
| C9 | C8 | C7 | 119.6° | 120.1° |
| C9 | C8 | C23 | 117.5° | 119.8° |
| C8 | C9 | H12 | 119.6° | 120.1° |
| C4 | C3 | C2 | 120.8° | 120.1° |
| C3 | C4 | H3 | 119.9° | 119.9° |
| C4 | C3 | H4 | 119.6° | 119.9° |
| C12 | C11 | C22 | 119.8° | 119.9° |
| C11 | C12 | H13 | 108.9° | 109.4° |
| C11 | C12 | H14 | 108.9° | 109.5° |
| C8 | C7 | C2 | 122.1° | 120.1° |
| C7 | C8 | C23 | 122.8° | 120.1° |
| C7 | C2 | C3 | 119.2° | 119.9° |
| C7 | C2 | C1 | 121.6° | 120.1° |
| C11 | C22 | C23 | 120.6° | 120.1° |
| C11 | C22 | H10 | 119.7° | 119.9° |
| C8 | C23 | C22 | 121.8° | 119.8° |
| C8 | C23 | CL | 119.9° | 120.1° |
| C22 | C23 | CL | 118.3° | 120.1° |
| C23 | C22 | H10 | 119.7° | 119.9° |
| C3 | C2 | C1 | 119.3° | 120.0° |
| C2 | C3 | H4 | 119.6° | 120.0° |
| C2 | C1 | C | 114.7° | 109.5° |
| C2 | C1 | H5 | 108.1° | 109.5° |
| C2 | C1 | H6 | 108.2° | 109.5° |
| C | C1 | H5 | 108.1° | 109.5° |
| C | C1 | H6 | 108.2° | 109.4° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.4° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.4° | 109.4° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H15 | N | H16 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H26 | 180.0° | 179.9° |
| C17 | C18 | C19 | H25 | 180.0° | 180.0° |
| C18 | C17 | C16 | N1 | 179.6° | 179.8° |
| C18 | C17 | C16 | C21 | 0.1° | 0.1° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H24 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.1° |
| C17 | C16 | N1 | C21 | 179.6° | 179.8° |
| C17 | C16 | N1 | C15 | 179.4° | 179.9° |
| C17 | C16 | C21 | C20 | 0.2° | 0.0° |
| C17 | C16 | C21 | N2 | 179.5° | 179.9° |
| C16 | C17 | C18 | H25 | 180.0° | 179.9° |
| C18 | C19 | C20 | H24 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.1° |
| C18 | C19 | C20 | H23 | 180.0° | 180.0° |
| C19 | C18 | C17 | H26 | 180.0° | 180.0° |
| C16 | N1 | C15 | C14 | 179.3° | 179.9° |
| C16 | N1 | C15 | N2 | 0.2° | 0.3° |
| N1 | C16 | C21 | C20 | 179.8° | 179.9° |
| N1 | C16 | C21 | N2 | 0.2° | 0.2° |
| N1 | C16 | C17 | H26 | 0.4° | 0.2° |
| C15 | N1 | C16 | C21 | 0.2° | 0.3° |
| N1 | C15 | C14 | N2 | 179.4° | 179.8° |
| N1 | C15 | N2 | C21 | 0.1° | 0.2° |
| N1 | C15 | C14 | C13 | 172.4° | 55.2° |
| N1 | C15 | C14 | H19 | 51.9° | 175.3° |
| N1 | C15 | C14 | H20 | 67.1° | 64.8° |
| N1 | C15 | N2 | H21 | 179.9° | 179.8° |
| C16 | C21 | C20 | C19 | 0.1° | 0.1° |
| C16 | C21 | N2 | C15 | 0.1° | 0.0° |
| C16 | C21 | C20 | N2 | 179.6° | 179.9° |
| C16 | C21 | N2 | H21 | 180.0° | 180.0° |
| C16 | C21 | C20 | H23 | 179.8° | 180.0° |
| C21 | C16 | C17 | H26 | 179.9° | 180.0° |
| C19 | C20 | C21 | H23 | 180.0° | 179.9° |
| C19 | C20 | C21 | N2 | 179.4° | 180.0° |
| C20 | C19 | C18 | H25 | 179.9° | 180.0° |
| C14 | C15 | N2 | C21 | 179.4° | 180.0° |
| C15 | C14 | C13 | H19 | 120.5° | 120.0° |
| C15 | C14 | C13 | H20 | 120.5° | 120.0° |
| C15 | C14 | C13 | N | 179.8° | 180.0° |
| C15 | C14 | C13 | H17 | 59.9° | 60.0° |
| C15 | C14 | C13 | H18 | 60.3° | 60.0° |
| C15 | C14 | H19 | H20 | 118.5° | 119.9° |
| C14 | C15 | N2 | H21 | 0.7° | 0.0° |
| C15 | N2 | C21 | C20 | 179.7° | 179.9° |
| C15 | N2 | C21 | H21 | 180.0° | 180.0° |
| N2 | C15 | C14 | C13 | 8.2° | 125.0° |
| N2 | C15 | C14 | H19 | 128.7° | 4.9° |
| N2 | C15 | C14 | H20 | 112.3° | 115.0° |
| C20 | C21 | N2 | H21 | 0.4° | 0.0° |
| C21 | C20 | C19 | H24 | 180.0° | 180.0° |
| N2 | C21 | C20 | H23 | 0.6° | 0.1° |
| C14 | C13 | N | H17 | 119.9° | 120.0° |
| C14 | C13 | N | H18 | 119.9° | 120.0° |
| C14 | C13 | N | C12 | 163.6° | 180.0° |
| C14 | C13 | N | H15 | 42.9° | 60.0° |
| C14 | C13 | H17 | H18 | 120.4° | 120.0° |
| C13 | C14 | H19 | H20 | 118.4° | 120.0° |
| C14 | C13 | N | H16 | 75.7° | 60.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C7 | C8 | 176.8° | 180.0° |
| C5 | C6 | C7 | C2 | 0.6° | 0.2° |
| C6 | C5 | C4 | H3 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.3° |
| C4 | C5 | C6 | H1 | 179.7° | 180.0° |
| C5 | C4 | C3 | H4 | 179.7° | 180.0° |
| C6 | C7 | C8 | C9 | 62.4° | 65.3° |
| C6 | C7 | C8 | C2 | 177.3° | 179.8° |
| C6 | C7 | C8 | C23 | 115.6° | 114.7° |
| C6 | C7 | C2 | C3 | 0.3° | 0.5° |
| C6 | C7 | C2 | C1 | 179.8° | 179.7° |
| C7 | C6 | C5 | H2 | 179.7° | 180.0° |
| C13 | N | C12 | H15 | 120.7° | 119.9° |
| C13 | N | C12 | H16 | 120.8° | 120.0° |
| C13 | N | C12 | C11 | 174.0° | 180.0° |
| C13 | N | C12 | H13 | 65.7° | 60.1° |
| C13 | N | C12 | H14 | 53.6° | 60.0° |
| C13 | N | H15 | H16 | 117.7° | 120.0° |
| N | C13 | H17 | H18 | 120.4° | 120.0° |
| N | C13 | C14 | H19 | 59.7° | 60.0° |
| N | C13 | C14 | H20 | 59.3° | 60.0° |
| N | C12 | C11 | C10 | 105.8° | 89.9° |
| N | C12 | C11 | H13 | 120.3° | 119.9° |
| N | C12 | C11 | H14 | 120.3° | 120.0° |
| N | C12 | C11 | C22 | 70.9° | 90.0° |
| N | C12 | H13 | H14 | 119.0° | 120.0° |
| C12 | N | H15 | H16 | 117.7° | 120.0° |
| C12 | N | C13 | H17 | 76.5° | 60.1° |
| C12 | N | C13 | H18 | 43.7° | 60.0° |
| C9 | C10 | C11 | H11 | 180.0° | 179.2° |
| C10 | C9 | C8 | H12 | 180.0° | 179.4° |
| C9 | C10 | C11 | C12 | 175.8° | 179.5° |
| C10 | C9 | C8 | C7 | 177.0° | 179.5° |
| C9 | C10 | C11 | C22 | 1.0° | 0.5° |
| C10 | C9 | C8 | C23 | 1.1° | 0.5° |
| C11 | C10 | C9 | C8 | 0.2° | 0.7° |
| C10 | C11 | C12 | C22 | 176.7° | 179.9° |
| C10 | C11 | C22 | C23 | 1.3° | 0.1° |
| C10 | C11 | C22 | H10 | 178.7° | 180.0° |
| C11 | C10 | C9 | H12 | 179.8° | 179.9° |
| C10 | C11 | C12 | H13 | 14.6° | 30.0° |
| C10 | C11 | C12 | H14 | 133.9° | 150.0° |
| C9 | C8 | C7 | C23 | 178.0° | 180.0° |
| C9 | C8 | C7 | C2 | 120.3° | 115.0° |
| C9 | C8 | C23 | C22 | 0.8° | 0.0° |
| C9 | C8 | C23 | CL | 179.9° | 179.8° |
| C8 | C9 | C10 | H11 | 179.8° | 179.9° |
| C4 | C3 | C2 | C7 | 0.1° | 0.5° |
| C4 | C3 | C2 | H4 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 179.3° | 179.7° |
| C3 | C4 | C5 | H2 | 179.9° | 180.0° |
| C12 | C11 | C22 | C23 | 175.5° | 179.9° |
| C12 | C11 | C22 | H10 | 4.4° | 0.0° |
| C12 | C11 | C10 | H11 | 4.2° | 0.3° |
| C11 | C12 | H13 | H14 | 119.0° | 120.0° |
| C11 | C12 | N | H15 | 53.2° | 60.1° |
| C11 | C12 | N | H16 | 65.3° | 60.0° |
| C7 | C8 | C23 | C22 | 177.2° | 180.0° |
| C7 | C8 | C23 | CL | 2.0° | 0.2° |
| C8 | C7 | C2 | C3 | 177.0° | 179.7° |
| C8 | C7 | C2 | C1 | 2.4° | 0.0° |
| C8 | C7 | C6 | H1 | 3.1° | 0.0° |
| C7 | C8 | C9 | H12 | 3.0° | 0.2° |
| C2 | C7 | C8 | C23 | 61.7° | 65.0° |
| C7 | C2 | C3 | C1 | 179.4° | 179.7° |
| C7 | C2 | C1 | C | 119.5° | 85.0° |
| C2 | C7 | C6 | H1 | 179.5° | 179.8° |
| C7 | C2 | C3 | H4 | 179.9° | 179.7° |
| C7 | C2 | C1 | H5 | 119.7° | 155.0° |
| C7 | C2 | C1 | H6 | 1.3° | 34.9° |
| C11 | C22 | C23 | C8 | 0.4° | 0.1° |
| C11 | C22 | C23 | H10 | 180.0° | 179.9° |
| C11 | C22 | C23 | CL | 178.9° | 179.9° |
| C22 | C11 | C10 | H11 | 179.0° | 179.8° |
| C22 | C11 | C12 | H13 | 168.7° | 150.1° |
| C22 | C11 | C12 | H14 | 49.4° | 30.0° |
| C8 | C23 | C22 | CL | 179.3° | 179.8° |
| C8 | C23 | C22 | H10 | 179.6° | 179.8° |
| C23 | C8 | C9 | H12 | 178.9° | 179.8° |
| CL | C23 | C22 | H10 | 1.1° | 0.0° |
| C3 | C2 | C1 | C | 59.9° | 94.7° |
| C2 | C3 | C4 | H3 | 179.7° | 179.7° |
| C3 | C2 | C1 | H5 | 60.8° | 25.3° |
| C3 | C2 | C1 | H6 | 179.3° | 145.3° |
| C2 | C1 | C | H5 | 120.7° | 120.0° |
| C2 | C1 | C | H6 | 120.8° | 120.0° |
| C1 | C2 | C3 | H4 | 0.7° | 0.0° |
| C2 | C1 | H5 | H6 | 117.6° | 120.0° |
| C2 | C1 | C | H7 | 180.0° | 180.0° |
| C2 | C1 | C | H8 | 60.0° | 59.9° |
| C2 | C1 | C | H9 | 60.0° | 60.0° |
| C | C1 | H5 | H6 | 117.6° | 119.9° |
| C1 | C | H7 | H8 | 120.0° | 120.1° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| H1 | C6 | C5 | H2 | 0.3° | 0.0° |
| H2 | C5 | C4 | H3 | 0.1° | 0.0° |
| H3 | C4 | C3 | H4 | 0.3° | 0.0° |
| H5 | C1 | C | H7 | 59.3° | 60.0° |
| H5 | C1 | C | H8 | 179.3° | 180.0° |
| H5 | C1 | C | H9 | 60.8° | 60.0° |
| H6 | C1 | C | H7 | 59.2° | 60.0° |
| H6 | C1 | C | H8 | 60.8° | 60.0° |
| H6 | C1 | C | H9 | 179.2° | 180.0° |
| H7 | C | H8 | H9 | 120.0° | 119.9° |
| H11 | C10 | C9 | H12 | 0.2° | 0.7° |
| H13 | C12 | N | H15 | 173.5° | 180.0° |
| H13 | C12 | N | H16 | 55.0° | 59.9° |
| H14 | C12 | N | H15 | 67.1° | 60.0° |
| H14 | C12 | N | H16 | 174.4° | 180.0° |
| H15 | N | C13 | H17 | 162.8° | 180.0° |
| H15 | N | C13 | H18 | 77.0° | 60.0° |
| H17 | C13 | C14 | H19 | 179.5° | 180.0° |
| H17 | C13 | C14 | H20 | 60.6° | 60.0° |
| H17 | C13 | N | H16 | 44.2° | 60.0° |
| H18 | C13 | C14 | H19 | 60.2° | 60.0° |
| H18 | C13 | C14 | H20 | 179.2° | 180.0° |
| H18 | C13 | N | H16 | 164.5° | 180.0° |
| H23 | C20 | C19 | H24 | 0.0° | 0.0° |
| H24 | C19 | C18 | H25 | 0.1° | 0.0° |
| H25 | C18 | C17 | H26 | 0.0° | 0.0° |
