AOQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.27Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C1 | sing | 1.48Å | 1.39Å | |
| C9 | C10 | doub | 1.41Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.41Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | C16 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C5 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C17 | sing | 1.51Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C10 | C4 | sing | 1.48Å | 1.39Å | |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | CL | sing | 1.74Å | 1.78Å | |
| C2 | C16 | sing | 1.51Å | 1.48Å | |
| C2 | C3 | doub | 1.35Å | 1.39Å | |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.48Å | 1.37Å | |
| C4 | O2 | doub | 1.21Å | 1.24Å | |
| C3 | O6 | sing | 1.35Å | 1.37Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| O6 | H5 | sing | 0.97Å | 0.95Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 121.2° | 120.5° |
| C7 | C8 | C9 | 120.3° | 119.7° |
| C8 | C7 | H3 | 119.4° | 119.7° |
| C7 | C8 | H4 | 119.9° | 120.1° |
| C7 | C6 | C5 | 118.1° | 120.4° |
| C7 | C6 | H2 | 120.9° | 119.8° |
| C6 | C7 | H3 | 119.4° | 119.8° |
| C8 | C9 | C1 | 119.6° | 120.8° |
| C8 | C9 | C10 | 119.9° | 119.8° |
| C9 | C8 | H4 | 119.8° | 120.1° |
| O1 | C1 | C9 | 117.0° | 120.0° |
| O1 | C1 | C2 | 124.0° | 120.0° |
| C6 | C5 | C10 | 121.1° | 119.8° |
| C6 | C5 | H1 | 119.5° | 120.1° |
| C5 | C6 | H2 | 121.0° | 119.8° |
| C1 | C9 | C10 | 120.5° | 119.4° |
| C9 | C1 | C2 | 118.9° | 120.0° |
| C9 | C10 | C5 | 119.4° | 119.8° |
| C9 | C10 | C4 | 119.7° | 119.4° |
| C1 | C2 | C16 | 125.2° | 119.6° |
| C1 | C2 | C3 | 120.4° | 120.9° |
| C12 | C11 | C16 | 110.2° | 109.4° |
| C11 | C12 | C13 | 109.7° | 109.5° |
| C12 | C11 | H6 | 109.3° | 109.5° |
| C12 | C11 | H7 | 109.3° | 109.5° |
| C11 | C12 | H8 | 109.4° | 109.5° |
| C11 | C12 | H9 | 109.4° | 109.4° |
| C11 | C16 | C2 | 115.2° | 109.4° |
| C11 | C16 | C15 | 115.1° | 109.5° |
| C16 | C11 | H6 | 109.3° | 109.5° |
| C16 | C11 | H7 | 109.3° | 109.5° |
| C11 | C16 | H15 | 106.7° | 109.4° |
| C12 | C13 | C17 | 111.6° | 109.5° |
| C12 | C13 | C14 | 108.1° | 109.5° |
| C13 | C12 | H8 | 109.4° | 109.5° |
| C13 | C12 | H9 | 109.4° | 109.4° |
| C12 | C13 | H10 | 109.3° | 109.5° |
| C5 | C10 | C4 | 120.9° | 120.8° |
| C10 | C5 | H1 | 119.4° | 120.1° |
| C19 | C18 | C17 | 118.1° | 120.0° |
| C18 | C19 | C20 | 119.9° | 120.0° |
| C19 | C18 | H16 | 121.0° | 120.0° |
| C18 | C19 | H17 | 120.1° | 120.0° |
| C18 | C17 | C13 | 121.0° | 120.0° |
| C18 | C17 | C22 | 122.2° | 120.0° |
| C17 | C18 | H16 | 121.0° | 120.0° |
| C17 | C13 | C14 | 108.2° | 109.4° |
| C13 | C17 | C22 | 116.8° | 120.0° |
| C17 | C13 | H10 | 110.1° | 109.5° |
| C13 | C14 | C15 | 105.1° | 109.5° |
| C14 | C13 | H10 | 109.5° | 109.4° |
| C13 | C14 | H11 | 110.6° | 109.5° |
| C13 | C14 | H12 | 110.5° | 109.5° |
| C10 | C4 | C3 | 120.9° | 119.6° |
| C10 | C4 | O2 | 121.0° | 120.2° |
| C19 | C20 | C21 | 121.6° | 120.0° |
| C19 | C20 | CL | 120.5° | 120.0° |
| C20 | C19 | H17 | 120.0° | 120.1° |
| C17 | C22 | C21 | 119.9° | 120.0° |
| C17 | C22 | H19 | 120.1° | 119.9° |
| C21 | C20 | CL | 117.9° | 120.0° |
| C20 | C21 | C22 | 118.4° | 120.0° |
| C20 | C21 | H18 | 120.8° | 120.0° |
| C16 | C2 | C3 | 114.4° | 119.5° |
| C2 | C16 | C15 | 105.1° | 109.5° |
| C2 | C16 | H15 | 107.3° | 109.5° |
| C2 | C3 | C4 | 119.5° | 120.7° |
| C2 | C3 | O6 | 121.6° | 119.7° |
| C22 | C21 | H18 | 120.8° | 120.0° |
| C21 | C22 | H19 | 120.0° | 120.1° |
| C16 | C15 | C14 | 110.8° | 109.5° |
| C16 | C15 | H13 | 109.1° | 109.5° |
| C16 | C15 | H14 | 109.1° | 109.5° |
| C15 | C16 | H15 | 106.9° | 109.5° |
| C15 | C14 | H11 | 110.5° | 109.4° |
| C15 | C14 | H12 | 110.6° | 109.5° |
| C14 | C15 | H13 | 109.1° | 109.5° |
| C14 | C15 | H14 | 109.1° | 109.4° |
| C3 | C4 | O2 | 118.0° | 120.2° |
| C4 | C3 | O6 | 118.9° | 119.7° |
| C3 | O6 | H5 | 109.5° | 113.9° |
| H6 | C11 | H7 | 109.5° | 109.4° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.4° |
| H13 | C15 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.3° | 0.1° |
| C7 | C8 | C9 | C1 | 179.6° | 179.7° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | C7 | C6 | H2 | 179.7° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C10 | 0.3° | 0.0° |
| C7 | C6 | C5 | H1 | 179.7° | 180.0° |
| C6 | C7 | C8 | H4 | 179.9° | 180.0° |
| C8 | C9 | C1 | O1 | 0.4° | 0.1° |
| C8 | C9 | C1 | C10 | 179.5° | 179.6° |
| C8 | C9 | C1 | C2 | 179.6° | 179.7° |
| C8 | C9 | C10 | C5 | 0.0° | 0.0° |
| C8 | C9 | C10 | C4 | 179.6° | 179.8° |
| C9 | C8 | C7 | H3 | 179.9° | 180.0° |
| O1 | C1 | C9 | C2 | 180.0° | 179.7° |
| O1 | C1 | C9 | C10 | 179.1° | 179.7° |
| O1 | C1 | C2 | C16 | 0.9° | 0.0° |
| O1 | C1 | C2 | C3 | 178.9° | 180.0° |
| C6 | C5 | C10 | C9 | 0.2° | 0.0° |
| C6 | C5 | C10 | H1 | 180.0° | 180.0° |
| C6 | C5 | C10 | C4 | 179.4° | 179.7° |
| C5 | C6 | C7 | H3 | 179.7° | 179.9° |
| C1 | C9 | C10 | C5 | 179.5° | 179.7° |
| C1 | C9 | C10 | C4 | 0.8° | 0.6° |
| C9 | C1 | C2 | C16 | 179.1° | 179.7° |
| C9 | C1 | C2 | C3 | 1.1° | 0.4° |
| C1 | C9 | C8 | H4 | 0.4° | 0.4° |
| C10 | C9 | C1 | C2 | 0.9° | 0.6° |
| C9 | C10 | C5 | C4 | 179.6° | 179.7° |
| C9 | C10 | C4 | C3 | 1.0° | 0.3° |
| C9 | C10 | C4 | O2 | 179.2° | 179.8° |
| C9 | C10 | C5 | H1 | 179.8° | 180.0° |
| C10 | C9 | C8 | H4 | 179.9° | 180.0° |
| C1 | C2 | C16 | C11 | 33.1° | 60.0° |
| C1 | C2 | C16 | C3 | 178.1° | 180.0° |
| C1 | C2 | C16 | C15 | 94.7° | 60.0° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C1 | C2 | C3 | O6 | 179.5° | 180.0° |
| C1 | C2 | C16 | H15 | 151.8° | 179.9° |
| C12 | C11 | C16 | H6 | 120.1° | 120.0° |
| C12 | C11 | C16 | H7 | 120.1° | 120.0° |
| C11 | C12 | C13 | H8 | 120.0° | 120.1° |
| C11 | C12 | C13 | H9 | 120.0° | 119.9° |
| C11 | C12 | C13 | C17 | 174.1° | 180.0° |
| C11 | C12 | C13 | C14 | 67.1° | 60.0° |
| C12 | C11 | C16 | C2 | 167.9° | 180.0° |
| C12 | C11 | C16 | C15 | 45.3° | 60.0° |
| C12 | C11 | H6 | H7 | 119.7° | 120.0° |
| C11 | C12 | H8 | H9 | 119.9° | 120.0° |
| C11 | C12 | C13 | H10 | 52.0° | 59.9° |
| C12 | C11 | C16 | H15 | 73.1° | 60.0° |
| C16 | C11 | C12 | C13 | 52.1° | 60.0° |
| C11 | C16 | C2 | C15 | 127.8° | 120.0° |
| C11 | C16 | C2 | H15 | 118.6° | 120.0° |
| C11 | C16 | C2 | C3 | 148.8° | 120.0° |
| C11 | C16 | C15 | H15 | 118.3° | 120.0° |
| C11 | C16 | C15 | C14 | 51.0° | 60.0° |
| C16 | C11 | H6 | H7 | 119.7° | 120.0° |
| C16 | C11 | C12 | H8 | 67.9° | 60.0° |
| C16 | C11 | C12 | H9 | 172.2° | 180.0° |
| C11 | C16 | C15 | H13 | 69.2° | 180.0° |
| C11 | C16 | C15 | H14 | 171.2° | 60.0° |
| C12 | C13 | C17 | C18 | 6.9° | 59.7° |
| C12 | C13 | C17 | C14 | 118.8° | 119.9° |
| C12 | C13 | C17 | H10 | 121.6° | 120.1° |
| C12 | C13 | C14 | H10 | 119.0° | 120.1° |
| C12 | C13 | C17 | C22 | 173.8° | 120.1° |
| C12 | C13 | C14 | C15 | 70.1° | 60.0° |
| C13 | C12 | C11 | H6 | 68.0° | 60.0° |
| C13 | C12 | C11 | H7 | 172.2° | 180.0° |
| C13 | C12 | H8 | H9 | 119.9° | 120.0° |
| C12 | C13 | C14 | H11 | 49.2° | 60.0° |
| C12 | C13 | C14 | H12 | 170.6° | 179.9° |
| C5 | C10 | C4 | C3 | 179.4° | 180.0° |
| C5 | C10 | C4 | O2 | 0.5° | 0.0° |
| C10 | C5 | C6 | H2 | 179.7° | 180.0° |
| C19 | C18 | C17 | H16 | 180.0° | 180.0° |
| C19 | C18 | C17 | C13 | 180.0° | 180.0° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 0.7° | 0.2° |
| C18 | C19 | C20 | C21 | 0.3° | 0.0° |
| C18 | C19 | C20 | CL | 179.9° | 180.0° |
| C18 | C17 | C13 | C22 | 179.3° | 179.8° |
| C18 | C17 | C13 | C14 | 125.7° | 60.3° |
| C17 | C18 | C19 | C20 | 0.7° | 0.0° |
| C18 | C17 | C22 | C21 | 0.3° | 0.5° |
| C18 | C17 | C13 | H10 | 114.7° | 179.8° |
| C17 | C18 | C19 | H17 | 179.3° | 180.0° |
| C18 | C17 | C22 | H19 | 179.7° | 179.7° |
| C17 | C13 | C14 | H10 | 120.0° | 120.0° |
| C13 | C17 | C22 | C21 | 179.5° | 179.8° |
| C17 | C13 | C14 | C15 | 168.9° | 180.0° |
| C17 | C13 | C12 | H8 | 65.9° | 59.9° |
| C17 | C13 | C12 | H9 | 54.0° | 60.1° |
| C17 | C13 | C14 | H11 | 71.8° | 60.0° |
| C17 | C13 | C14 | H12 | 49.6° | 60.0° |
| C13 | C17 | C18 | H16 | 0.0° | 0.0° |
| C13 | C17 | C22 | H19 | 0.4° | 0.0° |
| C14 | C13 | C17 | C22 | 55.0° | 120.0° |
| C13 | C14 | C15 | C16 | 61.3° | 60.0° |
| C13 | C14 | C15 | H11 | 119.3° | 120.0° |
| C13 | C14 | C15 | H12 | 119.3° | 120.1° |
| C14 | C13 | C12 | H8 | 53.0° | 60.0° |
| C14 | C13 | C12 | H9 | 172.9° | 180.0° |
| C13 | C14 | H11 | H12 | 122.0° | 120.0° |
| C13 | C14 | C15 | H13 | 58.9° | 180.0° |
| C13 | C14 | C15 | H14 | 178.5° | 60.1° |
| C10 | C4 | C3 | C2 | 1.2° | 0.0° |
| C10 | C4 | C3 | O2 | 179.8° | 180.0° |
| C10 | C4 | C3 | O6 | 179.6° | 180.0° |
| C4 | C10 | C5 | H1 | 0.5° | 0.3° |
| C19 | C20 | C21 | CL | 179.8° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.2° |
| C20 | C19 | C18 | H16 | 179.3° | 180.0° |
| C19 | C20 | C21 | H18 | 179.8° | 180.0° |
| C17 | C22 | C21 | C20 | 0.2° | 0.5° |
| C17 | C22 | C21 | H19 | 180.0° | 179.8° |
| C22 | C17 | C13 | H10 | 64.6° | 0.0° |
| C22 | C17 | C18 | H16 | 179.3° | 179.8° |
| C17 | C22 | C21 | H18 | 179.8° | 179.7° |
| C20 | C21 | C22 | H18 | 180.0° | 179.8° |
| C21 | C20 | C19 | H17 | 179.7° | 180.0° |
| C20 | C21 | C22 | H19 | 179.8° | 179.7° |
| CL | C20 | C21 | C22 | 179.6° | 179.8° |
| CL | C20 | C19 | H17 | 0.1° | 0.0° |
| CL | C20 | C21 | H18 | 0.4° | 0.1° |
| C2 | C16 | C15 | H15 | 113.8° | 120.0° |
| C2 | C16 | C15 | C14 | 178.9° | 180.0° |
| C16 | C2 | C3 | C4 | 179.5° | 180.0° |
| C16 | C2 | C3 | O6 | 1.3° | 0.0° |
| C2 | C16 | C11 | H6 | 47.8° | 59.9° |
| C2 | C16 | C11 | H7 | 72.0° | 60.0° |
| C2 | C16 | C15 | H13 | 58.7° | 60.0° |
| C2 | C16 | C15 | H14 | 60.9° | 60.0° |
| C3 | C2 | C16 | C15 | 83.4° | 120.0° |
| C2 | C3 | C4 | O6 | 179.2° | 180.0° |
| C2 | C3 | C4 | O2 | 178.9° | 180.0° |
| C2 | C3 | O6 | H5 | 179.1° | 180.0° |
| C3 | C2 | C16 | H15 | 30.2° | 0.0° |
| C16 | C15 | C14 | H13 | 120.2° | 120.0° |
| C16 | C15 | C14 | H14 | 120.2° | 120.0° |
| C15 | C16 | C11 | H6 | 74.9° | 60.0° |
| C15 | C16 | C11 | H7 | 165.4° | 180.0° |
| C16 | C15 | C14 | H11 | 58.0° | 60.0° |
| C16 | C15 | C14 | H12 | 179.4° | 180.0° |
| C16 | C15 | H13 | H14 | 119.4° | 120.0° |
| C15 | C14 | C13 | H10 | 48.9° | 60.0° |
| C15 | C14 | H11 | H12 | 122.0° | 120.0° |
| C14 | C15 | H13 | H14 | 119.4° | 119.9° |
| C14 | C15 | C16 | H15 | 67.3° | 60.0° |
| C4 | C3 | O6 | H5 | 0.1° | 0.0° |
| O2 | C4 | C3 | O6 | 0.3° | 0.0° |
| H1 | C5 | C6 | H2 | 0.3° | 0.0° |
| H2 | C6 | C7 | H3 | 0.3° | 0.1° |
| H3 | C7 | C8 | H4 | 0.1° | 0.1° |
| H6 | C11 | C12 | H8 | 172.0° | 179.9° |
| H6 | C11 | C12 | H9 | 52.0° | 60.0° |
| H6 | C11 | C16 | H15 | 166.8° | 179.9° |
| H7 | C11 | C12 | H8 | 52.2° | 59.9° |
| H7 | C11 | C12 | H9 | 67.7° | 60.0° |
| H7 | C11 | C16 | H15 | 47.0° | 60.0° |
| H8 | C12 | C13 | H10 | 172.0° | 180.0° |
| H9 | C12 | C13 | H10 | 68.0° | 60.0° |
| H10 | C13 | C14 | H11 | 168.2° | 180.0° |
| H10 | C13 | C14 | H12 | 70.4° | 60.0° |
| H11 | C14 | C15 | H13 | 178.2° | 60.0° |
| H11 | C14 | C15 | H14 | 62.2° | 179.9° |
| H12 | C14 | C15 | H13 | 60.4° | 59.9° |
| H12 | C14 | C15 | H14 | 59.2° | 60.0° |
| H13 | C15 | C16 | H15 | 172.5° | 60.0° |
| H14 | C15 | C16 | H15 | 52.9° | NaN° |
| H16 | C18 | C19 | H17 | 0.7° | 0.0° |
| H18 | C21 | C22 | H19 | 0.1° | 0.1° |
