AQ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.48Å | Aromatic |
| C2 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | C9 | sing | 1.41Å | 1.48Å | Aromatic |
| N2 | N1 | doub | 1.12Å | 1.24Å | |
| C6 | C7 | doub | 1.36Å | 1.40Å | Aromatic |
| N1 | N | doub | 1.12Å | 1.24Å | |
| C9 | O | sing | 1.35Å | 1.37Å | |
| C9 | C8 | doub | 1.40Å | 1.48Å | Aromatic |
| O | C12 | sing | 1.34Å | 1.37Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| N | C16 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | C10 | sing | 1.47Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.48Å | |
| C12 | C11 | doub | 1.35Å | 1.39Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C13 | C18 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.42Å | 1.39Å | |
| C10 | O1 | doub | 1.22Å | 1.25Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C | C1 | 121.5° | 121.0° |
| C | C5 | C4 | 121.2° | 120.8° |
| C | C5 | H15 | 119.4° | 119.6° |
| C5 | C | H16 | 119.3° | 119.5° |
| C | C1 | C2 | 119.6° | 119.7° |
| C | C1 | H1 | 120.2° | 120.1° |
| C1 | C | H16 | 119.3° | 119.5° |
| C5 | C4 | C3 | 119.2° | 119.7° |
| C5 | C4 | H8 | 120.4° | 120.1° |
| C4 | C5 | H15 | 119.4° | 119.6° |
| C1 | C2 | C3 | 118.7° | 119.2° |
| C1 | C2 | C6 | 121.1° | 120.9° |
| C2 | C1 | H1 | 120.2° | 120.2° |
| C4 | C3 | C2 | 119.9° | 119.5° |
| C4 | C3 | C9 | 122.3° | 121.2° |
| C3 | C4 | H8 | 120.4° | 120.1° |
| C3 | C2 | C6 | 120.3° | 119.9° |
| C2 | C3 | C9 | 117.8° | 119.3° |
| C2 | C6 | C7 | 122.0° | 120.3° |
| C2 | C6 | H9 | 119.0° | 119.8° |
| C3 | C9 | O | 122.8° | 121.0° |
| C3 | C9 | C8 | 117.6° | 119.0° |
| N2 | N1 | N | 179.6° | 179.9° |
| C6 | C7 | C8 | 121.3° | 120.6° |
| C7 | C6 | H9 | 119.0° | 119.8° |
| C6 | C7 | H18 | 119.4° | 119.7° |
| N1 | N | C16 | 133.1° | 120.0° |
| O | C9 | C8 | 119.6° | 120.0° |
| C9 | O | C12 | 123.4° | 122.5° |
| C9 | C8 | C7 | 121.0° | 120.8° |
| C9 | C8 | C10 | 115.8° | 118.1° |
| O | C12 | C13 | 119.9° | 118.7° |
| O | C12 | C11 | 119.9° | 122.6° |
| C15 | C14 | C13 | 113.7° | 109.4° |
| C14 | C15 | C16 | 115.2° | 109.5° |
| C15 | C14 | H3 | 108.4° | 109.5° |
| C15 | C14 | H4 | 108.4° | 109.5° |
| C14 | C15 | H5 | 108.0° | 109.5° |
| C14 | C15 | H6 | 108.0° | 109.5° |
| C14 | C13 | C12 | 109.6° | 109.5° |
| C14 | C13 | C18 | 111.4° | 109.5° |
| C14 | C13 | H2 | 108.8° | 109.5° |
| C13 | C14 | H3 | 108.4° | 109.5° |
| C13 | C14 | H4 | 108.4° | 109.5° |
| C15 | C16 | N | 105.2° | 109.4° |
| C15 | C16 | C17 | 110.9° | 109.5° |
| C16 | C15 | H5 | 108.0° | 109.4° |
| C16 | C15 | H6 | 108.0° | 109.5° |
| C15 | C16 | H7 | 111.5° | 109.5° |
| N | C16 | C17 | 104.8° | 109.5° |
| N | C16 | H7 | 112.6° | 109.5° |
| C7 | C8 | C10 | 123.1° | 121.1° |
| C8 | C7 | H18 | 119.3° | 119.7° |
| C8 | C10 | C11 | 120.0° | 117.3° |
| C8 | C10 | O1 | 120.0° | 121.3° |
| C16 | C17 | C18 | 113.0° | 109.5° |
| C17 | C16 | H7 | 111.5° | 109.5° |
| C16 | C17 | H10 | 108.6° | 109.5° |
| C16 | C17 | H11 | 108.6° | 109.4° |
| C13 | C12 | C11 | 120.2° | 118.7° |
| C12 | C13 | C18 | 109.0° | 109.4° |
| C12 | C13 | H2 | 109.4° | 109.5° |
| C12 | C11 | C10 | 121.2° | 119.5° |
| C12 | C11 | H17 | 119.4° | 120.2° |
| C17 | C18 | C13 | 115.5° | 109.4° |
| C18 | C17 | H10 | 108.6° | 109.5° |
| C18 | C17 | H11 | 108.6° | 109.5° |
| C17 | C18 | H12 | 107.9° | 109.5° |
| C17 | C18 | H13 | 107.9° | 109.5° |
| C18 | C13 | H2 | 108.7° | 109.4° |
| C13 | C18 | H12 | 108.0° | 109.4° |
| C13 | C18 | H13 | 107.9° | 109.5° |
| C11 | C10 | O1 | 120.0° | 121.3° |
| C10 | C11 | H17 | 119.4° | 120.3° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.4° |
| H10 | C17 | H11 | 109.4° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C | C1 | H16 | 180.0° | 179.4° |
| C | C5 | C4 | H15 | 180.0° | 179.7° |
| C5 | C | C1 | C2 | 0.0° | 0.6° |
| C | C5 | C4 | C3 | 0.0° | 0.3° |
| C5 | C | C1 | H1 | 180.0° | 179.8° |
| C | C5 | C4 | H8 | 179.9° | 179.7° |
| C1 | C | C5 | C4 | 0.1° | 0.6° |
| C | C1 | C2 | H1 | 180.0° | 179.6° |
| C | C1 | C2 | C3 | 0.0° | 0.3° |
| C | C1 | C2 | C6 | 180.0° | 179.7° |
| C1 | C | C5 | H15 | 179.9° | 179.7° |
| C5 | C4 | C3 | H8 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | C9 | 180.0° | 180.0° |
| C4 | C5 | C | H16 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | C6 | 180.0° | 180.0° |
| C1 | C2 | C3 | C9 | 180.0° | 180.0° |
| C1 | C2 | C6 | C7 | 180.0° | 180.0° |
| C1 | C2 | C6 | H9 | 0.0° | 0.0° |
| C2 | C1 | C | H16 | 180.0° | 180.0° |
| C4 | C3 | C2 | C9 | 180.0° | 180.0° |
| C4 | C3 | C2 | C6 | 180.0° | 180.0° |
| C4 | C3 | C9 | O | 0.0° | 0.0° |
| C4 | C3 | C9 | C8 | 180.0° | 180.0° |
| C3 | C4 | C5 | H15 | 180.0° | 180.0° |
| C3 | C2 | C6 | C7 | 0.0° | 0.0° |
| C2 | C3 | C9 | O | 180.0° | 180.0° |
| C2 | C3 | C9 | C8 | 0.0° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H8 | 180.0° | 180.0° |
| C3 | C2 | C6 | H9 | 180.0° | 180.0° |
| C6 | C2 | C3 | C9 | 0.0° | 0.0° |
| C2 | C6 | C7 | H9 | 180.0° | 180.0° |
| C2 | C6 | C7 | C8 | 0.0° | 0.1° |
| C6 | C2 | C1 | H1 | 0.0° | 0.1° |
| C2 | C6 | C7 | H18 | 180.0° | 180.0° |
| C3 | C9 | O | C8 | 180.0° | 180.0° |
| C3 | C9 | O | C12 | 179.9° | 180.0° |
| C3 | C9 | C8 | C7 | 0.0° | 0.0° |
| C3 | C9 | C8 | C10 | 180.0° | 180.0° |
| C9 | C3 | C4 | H8 | 0.1° | 0.0° |
| N2 | N1 | N | C16 | 177.2° | 53.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.1° |
| C6 | C7 | C8 | H18 | 180.0° | 179.9° |
| C6 | C7 | C8 | C10 | 180.0° | 180.0° |
| N1 | N | C16 | C15 | 24.9° | 175.1° |
| N1 | N | C16 | C17 | 141.8° | 65.0° |
| N1 | N | C16 | H7 | 96.8° | 55.0° |
| O | C9 | C8 | C7 | 180.0° | 180.0° |
| O | C9 | C8 | C10 | 0.0° | 0.0° |
| C9 | O | C12 | C13 | 179.9° | 179.9° |
| C9 | O | C12 | C11 | 0.2° | 0.0° |
| C8 | C9 | O | C12 | 0.1° | 0.0° |
| C9 | C8 | C7 | C10 | 180.0° | 180.0° |
| C9 | C8 | C10 | C11 | 0.1° | 0.0° |
| C9 | C8 | C10 | O1 | 180.0° | 179.9° |
| C9 | C8 | C7 | H18 | 180.0° | 180.0° |
| O | C12 | C13 | C14 | 11.5° | 59.9° |
| O | C12 | C13 | C11 | 179.7° | 179.9° |
| O | C12 | C13 | C18 | 110.6° | 60.1° |
| O | C12 | C11 | C10 | 0.1° | 0.1° |
| O | C12 | C13 | H2 | 130.6° | 179.9° |
| O | C12 | C11 | H17 | 179.9° | 180.0° |
| C15 | C14 | C13 | H3 | 120.6° | 120.0° |
| C15 | C14 | C13 | H4 | 120.6° | 120.0° |
| C14 | C15 | C16 | H5 | 120.8° | 120.0° |
| C14 | C15 | C16 | H6 | 120.8° | 120.1° |
| C14 | C15 | C16 | N | 146.4° | 60.0° |
| C14 | C15 | C16 | C17 | 33.7° | 60.0° |
| C15 | C14 | C13 | C12 | 175.5° | 180.0° |
| C15 | C14 | C13 | C18 | 54.8° | 60.0° |
| C15 | C14 | C13 | H2 | 65.0° | 60.0° |
| C15 | C14 | H3 | H4 | 118.0° | 120.0° |
| C14 | C15 | H5 | H6 | 117.4° | 120.0° |
| C14 | C15 | C16 | H7 | 91.2° | 180.0° |
| C13 | C14 | C15 | C16 | 21.6° | 60.0° |
| C14 | C13 | C12 | C18 | 122.1° | 120.0° |
| C14 | C13 | C12 | H2 | 119.1° | 120.0° |
| C14 | C13 | C12 | C11 | 168.8° | 120.0° |
| C14 | C13 | C18 | C17 | 30.8° | 60.0° |
| C14 | C13 | C18 | H2 | 119.8° | 120.0° |
| C13 | C14 | H3 | H4 | 118.1° | 120.0° |
| C13 | C14 | C15 | H5 | 99.3° | 60.0° |
| C13 | C14 | C15 | H6 | 142.4° | 180.0° |
| C14 | C13 | C18 | H12 | 151.7° | 60.0° |
| C14 | C13 | C18 | H13 | 90.1° | 180.0° |
| C15 | C16 | N | C17 | 117.0° | 120.0° |
| C15 | C16 | N | H7 | 121.7° | 120.0° |
| C15 | C16 | C17 | H7 | 124.9° | 120.0° |
| C15 | C16 | C17 | C18 | 57.7° | 60.0° |
| C16 | C15 | C14 | H3 | 99.0° | 180.0° |
| C16 | C15 | C14 | H4 | 142.2° | 60.0° |
| C16 | C15 | H5 | H6 | 117.4° | 120.0° |
| C15 | C16 | C17 | H10 | 178.2° | 60.1° |
| C15 | C16 | C17 | H11 | 62.9° | 179.9° |
| N | C16 | C17 | H7 | 122.1° | 120.0° |
| N | C16 | C17 | C18 | 170.7° | 60.0° |
| N | C16 | C15 | H5 | 92.8° | 180.0° |
| N | C16 | C15 | H6 | 25.6° | 60.1° |
| N | C16 | C17 | H10 | 68.8° | 180.0° |
| N | C16 | C17 | H11 | 50.1° | 60.0° |
| C7 | C8 | C10 | C11 | 180.0° | 179.9° |
| C7 | C8 | C10 | O1 | 0.1° | 0.1° |
| C8 | C7 | C6 | H9 | 180.0° | 179.9° |
| C8 | C10 | C11 | C12 | 0.0° | 0.1° |
| C8 | C10 | C11 | O1 | 179.9° | 179.9° |
| C8 | C10 | C11 | H17 | 180.0° | 180.0° |
| C10 | C8 | C7 | H18 | 0.0° | 0.0° |
| C16 | C17 | C18 | H10 | 120.5° | 120.0° |
| C16 | C17 | C18 | H11 | 120.5° | 120.0° |
| C16 | C17 | C18 | C13 | 24.4° | 60.0° |
| C17 | C16 | C15 | H5 | 154.5° | 60.0° |
| C17 | C16 | C15 | H6 | 87.2° | 180.0° |
| C16 | C17 | H10 | H11 | 118.4° | 120.0° |
| C16 | C17 | C18 | H12 | 96.5° | 60.0° |
| C16 | C17 | C18 | H13 | 145.3° | 180.0° |
| C12 | C13 | C18 | C17 | 151.8° | 180.0° |
| C12 | C13 | C18 | H2 | 119.1° | 119.9° |
| C13 | C12 | C11 | C10 | 179.9° | 180.0° |
| C12 | C13 | C14 | H3 | 54.9° | 60.0° |
| C12 | C13 | C14 | H4 | 63.9° | 60.0° |
| C12 | C13 | C18 | H12 | 87.3° | 60.1° |
| C12 | C13 | C18 | H13 | 30.9° | 60.0° |
| C13 | C12 | C11 | H17 | 0.1° | 0.1° |
| C11 | C12 | C13 | C18 | 69.1° | 120.0° |
| C12 | C11 | C10 | H17 | 180.0° | 180.0° |
| C12 | C11 | C10 | O1 | 179.9° | 179.9° |
| C11 | C12 | C13 | H2 | 49.6° | 0.0° |
| C17 | C18 | C13 | H12 | 120.9° | 119.9° |
| C17 | C18 | C13 | H13 | 120.9° | 120.0° |
| C17 | C18 | C13 | H2 | 89.1° | 60.1° |
| C18 | C17 | C16 | H7 | 67.2° | 180.0° |
| C18 | C17 | H10 | H11 | 118.4° | 120.0° |
| C17 | C18 | H12 | H13 | 117.2° | 120.0° |
| C18 | C13 | C14 | H3 | 65.9° | 180.0° |
| C18 | C13 | C14 | H4 | 175.4° | 60.0° |
| C13 | C18 | C17 | H10 | 144.9° | 60.1° |
| C13 | C18 | C17 | H11 | 96.1° | 179.9° |
| C13 | C18 | H12 | H13 | 117.2° | 120.1° |
| O1 | C10 | C11 | H17 | 0.1° | 0.1° |
| H1 | C1 | C | H16 | 0.0° | 0.4° |
| H2 | C13 | C14 | H3 | 174.3° | 60.0° |
| H2 | C13 | C14 | H4 | 55.6° | 180.0° |
| H2 | C13 | C18 | H12 | 31.8° | 180.0° |
| H2 | C13 | C18 | H13 | 150.1° | 60.0° |
| H3 | C14 | C15 | H5 | 140.1° | 60.0° |
| H3 | C14 | C15 | H6 | 21.8° | 60.0° |
| H4 | C14 | C15 | H5 | 21.4° | 180.0° |
| H4 | C14 | C15 | H6 | 96.9° | 60.0° |
| H5 | C15 | C16 | H7 | 29.6° | 60.0° |
| H6 | C15 | C16 | H7 | 148.0° | 59.9° |
| H7 | C16 | C17 | H10 | 53.3° | 60.0° |
| H7 | C16 | C17 | H11 | 172.2° | 60.0° |
| H8 | C4 | C5 | H15 | 0.1° | 0.0° |
| H9 | C6 | C7 | H18 | 0.1° | 0.0° |
| H10 | C17 | C18 | H12 | 24.0° | 180.0° |
| H10 | C17 | C18 | H13 | 94.2° | 60.0° |
| H11 | C17 | C18 | H12 | 143.0° | 60.0° |
| H11 | C17 | C18 | H13 | 24.7° | 60.0° |
| H15 | C5 | C | H16 | 0.1° | 0.3° |
