AOK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C17 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.37Å | 1.39Å | Aromatic |
| N1 | C16 | sing | 1.36Å | 1.38Å | Aromatic |
| N1 | C15 | doub | 1.30Å | 1.35Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| C16 | C22 | sing | 1.41Å | 1.39Å | Aromatic |
| C18 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.49Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C15 | N2 | sing | 1.36Å | 1.32Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C22 | N2 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | N | sing | 1.47Å | 1.46Å | |
| N | C12 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| CL | C24 | sing | 1.74Å | 1.73Å | |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C24 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| 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 | |
| C23 | 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 | |
| C21 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 114.1° | 109.5° |
| C | C1 | H5 | 108.3° | 109.5° |
| C | C1 | H6 | 108.3° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.4° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C16 | C17 | C18 | 119.8° | 119.9° |
| C17 | C16 | N1 | 133.2° | 133.6° |
| C17 | C16 | C22 | 121.4° | 119.5° |
| C16 | C17 | H28 | 120.1° | 120.0° |
| C17 | C18 | C19 | 120.6° | 119.6° |
| C17 | C18 | C20 | 118.6° | 120.7° |
| C18 | C17 | H28 | 120.1° | 120.1° |
| C16 | N1 | C15 | 107.1° | 109.7° |
| N1 | C16 | C22 | 105.4° | 106.9° |
| N1 | C15 | C14 | 122.4° | 125.0° |
| N1 | C15 | N2 | 113.0° | 110.1° |
| C19 | C18 | C20 | 120.8° | 119.6° |
| C18 | C19 | H25 | 109.5° | 109.4° |
| C18 | C19 | H26 | 109.5° | 109.4° |
| C18 | C19 | H27 | 109.5° | 109.5° |
| C16 | C22 | N2 | 109.6° | 106.0° |
| C16 | C22 | C21 | 119.1° | 119.8° |
| C18 | C20 | C21 | 121.8° | 120.4° |
| C18 | C20 | H24 | 119.1° | 119.8° |
| C15 | C14 | C13 | 111.7° | 109.5° |
| C14 | C15 | N2 | 124.7° | 125.0° |
| C15 | C14 | H19 | 108.9° | 109.5° |
| C15 | C14 | H20 | 108.9° | 109.4° |
| C14 | C13 | N | 106.8° | 109.5° |
| C14 | C13 | H17 | 110.1° | 109.5° |
| C14 | C13 | H18 | 110.1° | 109.5° |
| C13 | C14 | H19 | 108.9° | 109.5° |
| C13 | C14 | H20 | 108.9° | 109.5° |
| C15 | N2 | C22 | 104.9° | 107.4° |
| C15 | N2 | H21 | 127.5° | 126.3° |
| C1 | C2 | C3 | 120.4° | 120.1° |
| C1 | C2 | C7 | 120.3° | 120.1° |
| C2 | C1 | H5 | 108.3° | 109.5° |
| C2 | C1 | H6 | 108.3° | 109.5° |
| N2 | C22 | C21 | 131.3° | 134.2° |
| C22 | N2 | H21 | 127.6° | 126.3° |
| C22 | C21 | C20 | 119.3° | 119.7° |
| C22 | C21 | H23 | 120.3° | 120.2° |
| C20 | C21 | H23 | 120.4° | 120.1° |
| C21 | C20 | H24 | 119.1° | 119.8° |
| C13 | N | C12 | 112.7° | 111.0° |
| C13 | N | H15 | 108.7° | 111.0° |
| N | C13 | H17 | 110.1° | 109.5° |
| N | C13 | H18 | 110.2° | 109.5° |
| N | C12 | C11 | 113.2° | 109.5° |
| N | C12 | H13 | 108.5° | 109.5° |
| N | C12 | H14 | 108.5° | 109.4° |
| C12 | N | H15 | 108.7° | 111.0° |
| C3 | C2 | C7 | 119.3° | 119.8° |
| C2 | C3 | C4 | 120.7° | 120.2° |
| C2 | C3 | H4 | 119.6° | 119.9° |
| C2 | C7 | C8 | 122.5° | 120.1° |
| C2 | C7 | C6 | 119.1° | 119.8° |
| C3 | C4 | C5 | 120.1° | 120.2° |
| C3 | C4 | H3 | 120.0° | 119.9° |
| C4 | C3 | H4 | 119.6° | 119.9° |
| CL | C24 | C23 | 118.1° | 120.1° |
| CL | C24 | C8 | 120.2° | 120.1° |
| C24 | C23 | C11 | 120.5° | 120.1° |
| C23 | C24 | C8 | 121.6° | 119.8° |
| C24 | C23 | H10 | 119.8° | 119.9° |
| C23 | C11 | C12 | 120.6° | 119.9° |
| C23 | C11 | C10 | 118.4° | 120.3° |
| C11 | C23 | H10 | 119.8° | 119.9° |
| C12 | C11 | C10 | 121.0° | 119.8° |
| C11 | C12 | H13 | 108.5° | 109.5° |
| C11 | C12 | H14 | 108.5° | 109.4° |
| C24 | C8 | C9 | 117.5° | 119.7° |
| C24 | C8 | C7 | 123.4° | 120.2° |
| C11 | C10 | C9 | 121.2° | 120.1° |
| C11 | C10 | H11 | 119.4° | 119.9° |
| C10 | C9 | C8 | 120.8° | 119.9° |
| C9 | C10 | H11 | 119.4° | 119.9° |
| C10 | C9 | H12 | 119.6° | 120.1° |
| C9 | C8 | C7 | 119.1° | 120.1° |
| C8 | C9 | H12 | 119.6° | 120.0° |
| C8 | C7 | C6 | 118.4° | 120.1° |
| C7 | C6 | C5 | 120.6° | 119.8° |
| C7 | C6 | H1 | 119.7° | 120.1° |
| C4 | C5 | C6 | 120.2° | 120.1° |
| C4 | C5 | H2 | 119.9° | 120.0° |
| C5 | C4 | H3 | 120.0° | 119.8° |
| C5 | C6 | H1 | 119.7° | 120.1° |
| C6 | C5 | H2 | 119.9° | 119.9° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.4° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.5° | 109.4° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| H25 | C19 | H26 | 109.5° | 109.5° |
| H25 | C19 | H27 | 109.5° | 109.5° |
| H26 | C19 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H5 | 120.7° | 120.0° |
| C | C1 | C2 | H6 | 120.7° | 120.0° |
| C | C1 | C2 | C3 | 61.2° | 95.0° |
| C | C1 | C2 | C7 | 118.6° | 84.4° |
| C | C1 | H5 | H6 | 117.9° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C16 | C17 | C18 | H28 | 180.0° | 179.9° |
| C17 | C16 | N1 | C22 | 179.5° | 179.7° |
| C17 | C16 | N1 | C15 | 179.5° | 179.9° |
| C16 | C17 | C18 | C19 | 180.0° | 180.0° |
| C16 | C17 | C18 | C20 | 0.1° | 0.0° |
| C17 | C16 | C22 | N2 | 179.7° | 180.0° |
| C17 | C16 | C22 | C21 | 0.2° | 0.0° |
| C18 | C17 | C16 | N1 | 179.3° | 179.7° |
| C17 | C18 | C19 | C20 | 179.9° | 180.0° |
| C18 | C17 | C16 | C22 | 0.2° | 0.0° |
| C17 | C18 | C20 | C21 | 0.0° | 0.0° |
| C17 | C18 | C20 | H24 | 180.0° | 179.9° |
| C17 | C18 | C19 | H25 | 89.9° | 90.0° |
| C17 | C18 | C19 | H26 | 150.1° | 30.0° |
| C17 | C18 | C19 | H27 | 30.1° | 150.0° |
| C16 | N1 | C15 | C14 | 179.6° | 179.9° |
| C16 | N1 | C15 | N2 | 0.2° | 0.4° |
| N1 | C16 | C22 | N2 | 0.1° | 0.2° |
| N1 | C16 | C22 | C21 | 179.5° | 179.8° |
| N1 | C16 | C17 | H28 | 0.7° | 0.3° |
| C15 | N1 | C16 | C22 | 0.1° | 0.4° |
| N1 | C15 | C14 | N2 | 179.8° | 179.6° |
| N1 | C15 | C14 | C13 | 176.0° | 55.3° |
| N1 | C15 | N2 | C22 | 0.2° | 0.3° |
| N1 | C15 | C14 | H19 | 55.7° | 175.3° |
| N1 | C15 | C14 | H20 | 63.6° | 64.7° |
| N1 | C15 | N2 | H21 | 179.8° | 179.8° |
| C19 | C18 | C20 | C21 | 179.9° | 180.0° |
| C19 | C18 | C20 | H24 | 0.1° | 0.1° |
| C18 | C19 | H25 | H26 | 120.0° | 119.9° |
| C18 | C19 | H25 | H27 | 120.0° | 120.0° |
| C18 | C19 | H26 | H27 | 120.0° | 120.0° |
| C19 | C18 | C17 | H28 | 0.0° | 0.0° |
| C16 | C22 | N2 | C15 | 0.2° | 0.0° |
| C16 | C22 | N2 | C21 | 179.5° | 180.0° |
| C16 | C22 | C21 | C20 | 0.0° | 0.0° |
| C16 | C22 | N2 | H21 | 179.8° | 180.0° |
| C16 | C22 | C21 | H23 | 180.0° | 180.0° |
| C22 | C16 | C17 | H28 | 179.8° | 180.0° |
| C18 | C20 | C21 | C22 | 0.0° | 0.0° |
| C18 | C20 | C21 | H24 | 180.0° | 179.9° |
| C18 | C20 | C21 | H23 | 179.9° | 180.0° |
| C20 | C18 | C19 | H25 | 89.9° | 90.0° |
| C20 | C18 | C19 | H26 | 30.1° | 150.0° |
| C20 | C18 | C19 | H27 | 150.0° | 30.0° |
| C20 | C18 | C17 | H28 | 179.9° | 180.0° |
| C15 | C14 | C13 | H19 | 120.4° | 120.0° |
| C15 | C14 | C13 | H20 | 120.3° | 120.0° |
| C14 | C15 | N2 | C22 | 179.6° | 180.0° |
| C15 | C14 | C13 | N | 159.2° | 180.0° |
| C15 | C14 | C13 | H17 | 81.2° | 60.0° |
| C15 | C14 | C13 | H18 | 39.7° | 60.0° |
| C15 | C14 | H19 | H20 | 118.9° | 120.0° |
| C14 | C15 | N2 | H21 | 0.4° | 0.1° |
| C13 | C14 | C15 | N2 | 4.2° | 125.1° |
| C14 | C13 | N | H17 | 119.6° | 120.0° |
| C14 | C13 | N | H18 | 119.6° | 120.0° |
| C14 | C13 | N | C12 | 173.8° | 180.0° |
| C14 | C13 | N | H15 | 53.3° | 56.1° |
| C14 | C13 | H17 | H18 | 121.2° | 120.0° |
| C13 | C14 | H19 | H20 | 119.0° | 120.0° |
| C15 | N2 | C22 | H21 | 180.0° | 179.9° |
| C15 | N2 | C22 | C21 | 179.3° | 180.0° |
| N2 | C15 | C14 | H19 | 124.5° | 5.0° |
| N2 | C15 | C14 | H20 | 116.2° | 114.9° |
| C1 | C2 | C3 | C7 | 179.8° | 179.4° |
| C1 | C2 | C3 | C4 | 179.5° | 180.0° |
| C1 | C2 | C7 | C8 | 0.8° | 0.4° |
| C1 | C2 | C7 | C6 | 179.5° | 180.0° |
| C1 | C2 | C3 | H4 | 0.5° | 0.3° |
| C2 | C1 | H5 | H6 | 117.9° | 120.0° |
| C2 | C1 | C | H7 | 180.0° | 60.0° |
| C2 | C1 | C | H8 | 60.0° | 60.0° |
| C2 | C1 | C | H9 | 60.0° | 180.0° |
| N2 | C22 | C21 | C20 | 179.5° | 180.0° |
| N2 | C22 | C21 | H23 | 0.6° | 0.1° |
| C22 | C21 | C20 | H23 | 180.0° | 180.0° |
| C21 | C22 | N2 | H21 | 0.7° | 0.1° |
| C22 | C21 | C20 | H24 | 180.0° | 179.9° |
| C13 | N | C12 | H15 | 120.5° | 124.0° |
| C13 | N | C12 | C11 | 177.5° | 180.0° |
| C13 | N | C12 | H13 | 57.0° | 60.0° |
| C13 | N | C12 | H14 | 62.0° | 60.0° |
| N | C13 | H17 | H18 | 121.3° | 120.0° |
| N | C13 | C14 | H19 | 38.9° | 60.0° |
| N | C13 | C14 | H20 | 80.4° | 60.0° |
| N | C12 | C11 | C23 | 126.1° | 90.0° |
| N | C12 | C11 | H13 | 120.5° | 120.0° |
| N | C12 | C11 | H14 | 120.5° | 119.9° |
| N | C12 | C11 | C10 | 54.8° | 90.0° |
| N | C12 | H13 | H14 | 118.3° | 120.0° |
| C12 | N | C13 | H17 | 66.7° | 60.0° |
| C12 | N | C13 | H18 | 54.2° | 60.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.7° |
| C3 | C2 | C7 | C8 | 179.4° | 179.7° |
| C3 | C2 | C7 | C6 | 0.2° | 0.6° |
| C2 | C3 | C4 | C5 | 0.1° | 0.3° |
| C2 | C3 | C4 | H3 | 179.9° | 179.7° |
| C3 | C2 | C1 | H5 | 178.2° | 25.0° |
| C3 | C2 | C1 | H6 | 59.5° | 145.0° |
| C7 | C2 | C3 | C4 | 0.2° | 0.6° |
| C2 | C7 | C8 | C24 | 80.9° | 64.7° |
| C2 | C7 | C8 | C9 | 99.5° | 115.3° |
| C2 | C7 | C8 | C6 | 179.7° | 179.7° |
| C2 | C7 | C6 | C5 | 0.0° | 0.3° |
| C2 | C7 | C6 | H1 | 180.0° | 179.7° |
| C7 | C2 | C3 | H4 | 179.8° | 179.6° |
| C7 | C2 | C1 | H5 | 2.1° | 155.6° |
| C7 | C2 | C1 | H6 | 120.7° | 35.6° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H2 | 179.9° | 180.0° |
| CL | C24 | C23 | C8 | 179.3° | 179.7° |
| CL | C24 | C23 | C11 | 179.1° | 180.0° |
| CL | C24 | C8 | C9 | 179.5° | 180.0° |
| CL | C24 | C8 | C7 | 0.1° | 0.0° |
| CL | C24 | C23 | H10 | 0.9° | 0.0° |
| C24 | C23 | C11 | H10 | 180.0° | 180.0° |
| C24 | C23 | C11 | C12 | 178.6° | 180.0° |
| C24 | C23 | C11 | C10 | 0.5° | 0.0° |
| C23 | C24 | C8 | C9 | 0.2° | 0.4° |
| C23 | C24 | C8 | C7 | 179.4° | 179.7° |
| C23 | C11 | C12 | C10 | 179.1° | 180.0° |
| C11 | C23 | C24 | C8 | 0.3° | 0.3° |
| C23 | C11 | C10 | C9 | 0.3° | 0.2° |
| C23 | C11 | C10 | H11 | 179.7° | 179.9° |
| C23 | C11 | C12 | H13 | 5.5° | 150.0° |
| C23 | C11 | C12 | H14 | 113.4° | 30.0° |
| C12 | C11 | C10 | C9 | 178.7° | 179.7° |
| C12 | C11 | C23 | H10 | 1.4° | 0.0° |
| C12 | C11 | C10 | H11 | 1.2° | 0.0° |
| C11 | C12 | H13 | H14 | 118.3° | 120.0° |
| C11 | C12 | N | H15 | 62.0° | 56.1° |
| C24 | C8 | C9 | C10 | 0.4° | 0.1° |
| C24 | C8 | C9 | C7 | 179.6° | 180.0° |
| C24 | C8 | C7 | C6 | 99.4° | 115.0° |
| C8 | C24 | C23 | H10 | 179.8° | 179.7° |
| C24 | C8 | C9 | H12 | 179.6° | 180.0° |
| C11 | C10 | C9 | H11 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 0.1° | 0.2° |
| C10 | C11 | C23 | H10 | 179.5° | 180.0° |
| C11 | C10 | C9 | H12 | 179.9° | 179.7° |
| C10 | C11 | C12 | H13 | 175.4° | 30.0° |
| C10 | C11 | C12 | H14 | 65.7° | 150.0° |
| C10 | C9 | C8 | H12 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 179.2° | 179.9° |
| C9 | C8 | C7 | C6 | 80.1° | 65.0° |
| C8 | C9 | C10 | H11 | 179.9° | 179.9° |
| C8 | C7 | C6 | C5 | 179.6° | 179.9° |
| C8 | C7 | C6 | H1 | 0.4° | 0.0° |
| C7 | C8 | C9 | H12 | 0.8° | 0.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C7 | C6 | C5 | H1 | 180.0° | 180.0° |
| C7 | C6 | C5 | H2 | 179.9° | 180.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | H1 | 179.9° | 180.0° |
| C5 | C4 | C3 | H4 | 179.9° | 180.0° |
| C6 | C5 | C4 | H3 | 179.9° | 180.0° |
| H1 | C6 | C5 | H2 | 0.1° | 0.0° |
| H2 | C5 | C4 | H3 | 0.1° | 0.0° |
| H3 | C4 | C3 | H4 | 0.1° | 0.0° |
| H5 | C1 | C | H7 | 59.3° | 180.0° |
| H5 | C1 | C | H8 | 60.7° | 60.0° |
| H5 | C1 | C | H9 | 179.3° | 60.0° |
| H6 | C1 | C | H7 | 59.3° | 60.0° |
| H6 | C1 | C | H8 | 179.3° | 180.0° |
| H6 | C1 | C | H9 | 60.7° | 60.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H11 | C10 | C9 | H12 | 0.1° | 0.0° |
| H13 | C12 | N | H15 | 177.5° | 64.0° |
| H14 | C12 | N | H15 | 58.5° | 176.0° |
| H15 | N | C13 | H17 | 172.8° | 64.0° |
| H15 | N | C13 | H18 | 66.3° | 176.1° |
| H17 | C13 | C14 | H19 | 158.5° | 180.0° |
| H17 | C13 | C14 | H20 | 39.1° | 60.0° |
| H18 | C13 | C14 | H19 | 80.7° | 60.0° |
| H18 | C13 | C14 | H20 | 160.0° | 180.0° |
| H23 | C21 | C20 | H24 | 0.1° | 0.1° |
| H25 | C19 | H26 | H27 | 120.0° | 120.1° |
