A1AO8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | sing | 1.47Å | 1.45Å | |
| N1 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | C4 | sing | 1.42Å | 1.44Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.51Å | |
| C3 | C9 | sing | 1.47Å | 1.46Å | |
| C4 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | N14 | sing | 1.35Å | 1.34Å | |
| C8 | O15 | doub | 1.21Å | 1.21Å | |
| C9 | O19 | sing | 1.35Å | 1.30Å | |
| C9 | O16 | doub | 1.22Å | 1.21Å | |
| C10 | C13 | doub | 1.41Å | 1.43Å | Aromatic |
| C10 | C22 | sing | 1.36Å | 1.39Å | Aromatic |
| C11 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | C18 | sing | 1.42Å | 1.43Å | Aromatic |
| C13 | C26 | sing | 1.41Å | 1.42Å | Aromatic |
| N14 | C24 | sing | 1.47Å | 1.46Å | |
| N14 | C25 | sing | 1.47Å | 1.44Å | |
| C17 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | F21 | sing | 1.35Å | 1.38Å | |
| C18 | C28 | sing | 1.41Å | 1.41Å | Aromatic |
| C18 | C27 | doub | 1.40Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C27 | sing | 1.36Å | 1.36Å | Aromatic |
| C26 | C29 | doub | 1.36Å | 1.37Å | Aromatic |
| C28 | C30 | doub | 1.36Å | 1.37Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | H32 | sing | 1.09Å | 1.10Å | |
| C6 | H31 | sing | 1.09Å | 1.10Å | |
| C7 | H33 | sing | 1.09Å | 1.10Å | |
| C7 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.08Å | 1.08Å | |
| C22 | H39 | sing | 1.08Å | 1.08Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H47 | sing | 1.08Å | 1.08Å | |
| C28 | H49 | sing | 1.08Å | 1.08Å | |
| C11 | H35 | sing | 1.08Å | 1.08Å | |
| C12 | H36 | sing | 1.08Å | 1.08Å | |
| O19 | H37 | sing | 0.97Å | 0.95Å | |
| C23 | H40 | sing | 1.08Å | 1.08Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C27 | H48 | sing | 1.08Å | 1.08Å | |
| C29 | H50 | sing | 1.08Å | 1.08Å | |
| C30 | H51 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C5 | 124.0° | 125.6° |
| C6 | N1 | C3 | 127.4° | 125.6° |
| N1 | C6 | C10 | 113.1° | 109.4° |
| N1 | C6 | H32 | 108.6° | 109.5° |
| N1 | C6 | H31 | 108.5° | 109.4° |
| C5 | N1 | C3 | 108.2° | 108.8° |
| N1 | C5 | C4 | 108.0° | 107.4° |
| N1 | C5 | C11 | 130.1° | 133.1° |
| N1 | C3 | C2 | 109.7° | 109.1° |
| N1 | C3 | C9 | 123.3° | 125.5° |
| C3 | C2 | C4 | 107.1° | 107.7° |
| C3 | C2 | C7 | 127.0° | 126.1° |
| C2 | C3 | C9 | 126.8° | 125.4° |
| C4 | C2 | C7 | 125.9° | 126.1° |
| C2 | C4 | C12 | 134.1° | 133.3° |
| C2 | C4 | C5 | 106.9° | 107.0° |
| C2 | C7 | C8 | 111.7° | 109.4° |
| C2 | C7 | H33 | 108.9° | 109.5° |
| C2 | C7 | H34 | 108.9° | 109.5° |
| C3 | C9 | O19 | 114.9° | 120.0° |
| C3 | C9 | O16 | 122.0° | 120.0° |
| C12 | C4 | C5 | 119.0° | 119.7° |
| C4 | C12 | C17 | 118.1° | 119.8° |
| C4 | C12 | H36 | 121.0° | 120.1° |
| C4 | C5 | C11 | 121.8° | 119.5° |
| C5 | C11 | C20 | 119.2° | 119.8° |
| C5 | C11 | H35 | 120.4° | 120.1° |
| C6 | C10 | C13 | 120.6° | 120.2° |
| C6 | C10 | C22 | 120.3° | 120.2° |
| C10 | C6 | H32 | 108.5° | 109.5° |
| C10 | C6 | H31 | 108.6° | 109.5° |
| C7 | C8 | N14 | 117.3° | 120.0° |
| C7 | C8 | O15 | 120.9° | 120.0° |
| C8 | C7 | H33 | 108.9° | 109.5° |
| C8 | C7 | H34 | 108.9° | 109.5° |
| N14 | C8 | O15 | 121.8° | 120.0° |
| C8 | N14 | C24 | 120.9° | 120.0° |
| C8 | N14 | C25 | 123.2° | 120.0° |
| O19 | C9 | O16 | 122.7° | 120.0° |
| C9 | O19 | H37 | 109.5° | 117.0° |
| C13 | C10 | C22 | 119.1° | 119.6° |
| C10 | C13 | C18 | 119.1° | 119.4° |
| C10 | C13 | C26 | 122.9° | 121.3° |
| C10 | C22 | C23 | 121.1° | 121.0° |
| C10 | C22 | H39 | 119.4° | 119.5° |
| C11 | C20 | C17 | 118.5° | 120.6° |
| C11 | C20 | H38 | 120.8° | 119.7° |
| C20 | C11 | H35 | 120.4° | 120.0° |
| C12 | C17 | C20 | 123.5° | 120.5° |
| C12 | C17 | F21 | 118.0° | 119.7° |
| C17 | C12 | H36 | 120.9° | 120.1° |
| C18 | C13 | C26 | 118.0° | 119.4° |
| C13 | C18 | C28 | 119.0° | 119.3° |
| C13 | C18 | C27 | 119.0° | 119.4° |
| C13 | C26 | C29 | 121.1° | 119.6° |
| C13 | C26 | H47 | 119.5° | 120.2° |
| C24 | N14 | C25 | 115.9° | 120.0° |
| N14 | C24 | H42 | 109.5° | 109.4° |
| N14 | C24 | H41 | 109.5° | 109.4° |
| N14 | C24 | H43 | 109.4° | 109.5° |
| N14 | C25 | H45 | 109.5° | 109.5° |
| N14 | C25 | H46 | 109.5° | 109.5° |
| N14 | C25 | H44 | 109.5° | 109.4° |
| C20 | C17 | F21 | 118.5° | 119.7° |
| C17 | C20 | H38 | 120.8° | 119.7° |
| C28 | C18 | C27 | 122.0° | 121.3° |
| C18 | C28 | C30 | 120.7° | 119.7° |
| C18 | C28 | H49 | 119.7° | 120.1° |
| C18 | C27 | C23 | 120.5° | 119.7° |
| C18 | C27 | H48 | 119.8° | 120.2° |
| C22 | C23 | C27 | 121.0° | 121.0° |
| C23 | C22 | H39 | 119.4° | 119.5° |
| C22 | C23 | H40 | 119.5° | 119.5° |
| C27 | C23 | H40 | 119.5° | 119.5° |
| C23 | C27 | H48 | 119.7° | 120.2° |
| C26 | C29 | C30 | 120.5° | 121.0° |
| C29 | C26 | H47 | 119.5° | 120.2° |
| C26 | C29 | H50 | 119.7° | 119.4° |
| C28 | C30 | C29 | 120.7° | 121.0° |
| C30 | C28 | H49 | 119.7° | 120.2° |
| C28 | C30 | H51 | 119.6° | 119.4° |
| C30 | C29 | H50 | 119.7° | 119.5° |
| C29 | C30 | H51 | 119.6° | 119.6° |
| H32 | C6 | H31 | 109.5° | 109.5° |
| H33 | C7 | H34 | 109.5° | 109.4° |
| H42 | C24 | H41 | 109.5° | 109.5° |
| H42 | C24 | H43 | 109.4° | 109.5° |
| H41 | C24 | H43 | 109.5° | 109.5° |
| H45 | C25 | H46 | 109.4° | 109.5° |
| H45 | C25 | H44 | 109.5° | 109.5° |
| H46 | C25 | H44 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C5 | C3 | 173.2° | 179.7° |
| C6 | N1 | C3 | C2 | 175.9° | 180.0° |
| C6 | N1 | C3 | C9 | 8.2° | 0.0° |
| C6 | N1 | C5 | C4 | 175.5° | 180.0° |
| C6 | N1 | C5 | C11 | 6.7° | 0.0° |
| N1 | C6 | C10 | H32 | 120.5° | 120.0° |
| N1 | C6 | C10 | H31 | 120.5° | 119.9° |
| N1 | C6 | C10 | C13 | 176.7° | 105.2° |
| N1 | C6 | C10 | C22 | 5.8° | 75.1° |
| N1 | C6 | H32 | H31 | 118.4° | 120.0° |
| C5 | N1 | C3 | C2 | 3.0° | 0.3° |
| N1 | C5 | C4 | C2 | 0.7° | 0.2° |
| C5 | N1 | C3 | C9 | 178.9° | 179.7° |
| N1 | C5 | C4 | C12 | 178.4° | 179.9° |
| N1 | C5 | C4 | C11 | 178.1° | 180.0° |
| C5 | N1 | C6 | C10 | 89.2° | 87.5° |
| N1 | C5 | C11 | C20 | 177.6° | 180.0° |
| C5 | N1 | C6 | H32 | 31.3° | 32.5° |
| C5 | N1 | C6 | H31 | 150.3° | 152.5° |
| N1 | C5 | C11 | H35 | 2.4° | 0.0° |
| N1 | C3 | C2 | C9 | 175.7° | 180.0° |
| N1 | C3 | C2 | C4 | 2.5° | 0.1° |
| N1 | C3 | C2 | C7 | 179.4° | 179.9° |
| C3 | N1 | C5 | C4 | 2.3° | 0.3° |
| C3 | N1 | C5 | C11 | 179.9° | 179.7° |
| C3 | N1 | C6 | C10 | 82.7° | 92.9° |
| N1 | C3 | C9 | O19 | 46.1° | 5.6° |
| N1 | C3 | C9 | O16 | 141.0° | 174.3° |
| C3 | N1 | C6 | H32 | 156.8° | 147.1° |
| C3 | N1 | C6 | H31 | 37.8° | 27.1° |
| C3 | C2 | C4 | C7 | 178.2° | 179.9° |
| C3 | C2 | C4 | C12 | 180.0° | 179.9° |
| C3 | C2 | C4 | C5 | 1.1° | 0.0° |
| C3 | C2 | C7 | C8 | 122.4° | 90.1° |
| C2 | C3 | C9 | O19 | 129.1° | 174.4° |
| C2 | C3 | C9 | O16 | 43.8° | 5.7° |
| C3 | C2 | C7 | H33 | 117.3° | 29.9° |
| C3 | C2 | C7 | H34 | 2.1° | 149.9° |
| C4 | C2 | C3 | C9 | 178.2° | 179.8° |
| C2 | C4 | C12 | C5 | 178.8° | 179.8° |
| C2 | C4 | C5 | C11 | 178.8° | 179.8° |
| C4 | C2 | C7 | C8 | 59.8° | 89.9° |
| C2 | C4 | C12 | C17 | 178.2° | 179.8° |
| C4 | C2 | C7 | H33 | 60.5° | 150.1° |
| C4 | C2 | C7 | H34 | 179.9° | 30.1° |
| C2 | C4 | C12 | H36 | 1.8° | 0.2° |
| C7 | C2 | C3 | C9 | 3.7° | 0.1° |
| C7 | C2 | C4 | C12 | 1.8° | 0.1° |
| C7 | C2 | C4 | C5 | 179.2° | 179.9° |
| C2 | C7 | C8 | H33 | 120.3° | 120.0° |
| C2 | C7 | C8 | H34 | 120.3° | 120.0° |
| C2 | C7 | C8 | N14 | 79.3° | 180.0° |
| C2 | C7 | C8 | O15 | 100.0° | 0.0° |
| C2 | C7 | H33 | H34 | 119.0° | 120.0° |
| C3 | C9 | O19 | O16 | 172.8° | 179.9° |
| C3 | C9 | O19 | H37 | 172.8° | 177.8° |
| C12 | C4 | C5 | C11 | 0.3° | 0.1° |
| C4 | C12 | C17 | H36 | 180.0° | 180.0° |
| C4 | C12 | C17 | C20 | 0.7° | 0.0° |
| C4 | C12 | C17 | F21 | 179.2° | 179.9° |
| C4 | C5 | C11 | C20 | 0.0° | 0.0° |
| C5 | C4 | C12 | C17 | 0.7° | 0.0° |
| C4 | C5 | C11 | H35 | 180.0° | 180.0° |
| C5 | C4 | C12 | H36 | 179.3° | 180.0° |
| C5 | C11 | C20 | H35 | 180.0° | 180.0° |
| C5 | C11 | C20 | C17 | 0.0° | 0.0° |
| C5 | C11 | C20 | H38 | 180.0° | 180.0° |
| C6 | C10 | C13 | C22 | 177.6° | 179.7° |
| C6 | C10 | C13 | C18 | 179.6° | 179.9° |
| C6 | C10 | C13 | C26 | 1.1° | 0.0° |
| C6 | C10 | C22 | C23 | 179.4° | 180.0° |
| C10 | C6 | H32 | H31 | 118.3° | 120.1° |
| C6 | C10 | C22 | H39 | 0.6° | 0.0° |
| C7 | C8 | N14 | O15 | 179.4° | 180.0° |
| C7 | C8 | N14 | C24 | 179.5° | 180.0° |
| C7 | C8 | N14 | C25 | 0.5° | 0.0° |
| C8 | C7 | H33 | H34 | 119.0° | 120.0° |
| C8 | N14 | C24 | C25 | 180.0° | 180.0° |
| N14 | C8 | C7 | H33 | 160.3° | 60.0° |
| N14 | C8 | C7 | H34 | 41.0° | 60.0° |
| C8 | N14 | C24 | H42 | 180.0° | 0.0° |
| C8 | N14 | C24 | H41 | 60.0° | 120.0° |
| C8 | N14 | C24 | H43 | 60.0° | 120.0° |
| C8 | N14 | C25 | H45 | 180.0° | 90.0° |
| C8 | N14 | C25 | H46 | 60.0° | 150.0° |
| C8 | N14 | C25 | H44 | 60.0° | 30.0° |
| O15 | C8 | N14 | C24 | 0.2° | 0.0° |
| O15 | C8 | N14 | C25 | 179.8° | 180.0° |
| O15 | C8 | C7 | H33 | 20.3° | 120.0° |
| O15 | C8 | C7 | H34 | 139.7° | 120.0° |
| O16 | C9 | O19 | H37 | 0.0° | 2.2° |
| C10 | C13 | C18 | C26 | 179.3° | 180.0° |
| C10 | C13 | C18 | C28 | 178.5° | 180.0° |
| C10 | C13 | C18 | C27 | 0.3° | 0.0° |
| C13 | C10 | C22 | C23 | 1.8° | 0.3° |
| C10 | C13 | C26 | C29 | 179.6° | 180.0° |
| C13 | C10 | C6 | H32 | 62.8° | 14.8° |
| C13 | C10 | C6 | H31 | 56.1° | 134.8° |
| C13 | C10 | C22 | H39 | 178.2° | 179.7° |
| C10 | C13 | C26 | H47 | 0.4° | 0.0° |
| C22 | C10 | C13 | C18 | 2.0° | 0.2° |
| C22 | C10 | C13 | C26 | 178.7° | 179.7° |
| C10 | C22 | C23 | H39 | 180.0° | 179.9° |
| C10 | C22 | C23 | C27 | 0.3° | 0.0° |
| C22 | C10 | C6 | H32 | 114.7° | 164.9° |
| C22 | C10 | C6 | H31 | 126.3° | 44.9° |
| C10 | C22 | C23 | H40 | 179.8° | 179.9° |
| C11 | C20 | C17 | C12 | 0.4° | 0.0° |
| C11 | C20 | C17 | H38 | 180.0° | 180.0° |
| C11 | C20 | C17 | F21 | 178.8° | 180.0° |
| C12 | C17 | C20 | F21 | 178.4° | 179.9° |
| C12 | C17 | C20 | H38 | 179.6° | 180.0° |
| C13 | C18 | C28 | C27 | 178.8° | 180.0° |
| C13 | C18 | C27 | C23 | 1.8° | 0.2° |
| C18 | C13 | C26 | C29 | 0.3° | 0.0° |
| C13 | C18 | C28 | C30 | 2.1° | 0.0° |
| C18 | C13 | C26 | H47 | 179.7° | 180.0° |
| C13 | C18 | C28 | H49 | 177.9° | 180.0° |
| C13 | C18 | C27 | H48 | 178.2° | 180.0° |
| C26 | C13 | C18 | C28 | 0.9° | 0.0° |
| C26 | C13 | C18 | C27 | 179.6° | 180.0° |
| C13 | C26 | C29 | H47 | 180.0° | 180.0° |
| C13 | C26 | C29 | C30 | 0.3° | 0.1° |
| C13 | C26 | C29 | H50 | 179.7° | 180.0° |
| N14 | C24 | H42 | H41 | 120.0° | 119.9° |
| N14 | C24 | H42 | H43 | 120.0° | 120.0° |
| N14 | C24 | H41 | H43 | 120.0° | 120.0° |
| C24 | N14 | C25 | H45 | 0.0° | 90.0° |
| C24 | N14 | C25 | H46 | 120.0° | 30.0° |
| C24 | N14 | C25 | H44 | 120.0° | 150.0° |
| C25 | N14 | C24 | H42 | 0.0° | 180.0° |
| C25 | N14 | C24 | H41 | 120.0° | 60.0° |
| C25 | N14 | C24 | H43 | 120.0° | 60.0° |
| N14 | C25 | H45 | H46 | 120.0° | 120.0° |
| N14 | C25 | H45 | H44 | 120.0° | 120.0° |
| N14 | C25 | H46 | H44 | 120.0° | 120.0° |
| C17 | C20 | C11 | H35 | 180.0° | 179.9° |
| C20 | C17 | C12 | H36 | 179.3° | 180.0° |
| F21 | C17 | C20 | H38 | 1.2° | 0.1° |
| F21 | C17 | C12 | H36 | 0.8° | 0.0° |
| C28 | C18 | C27 | C23 | 179.5° | 179.8° |
| C18 | C28 | C30 | H49 | 180.0° | 179.9° |
| C18 | C28 | C30 | C29 | 2.1° | 0.1° |
| C28 | C18 | C27 | H48 | 0.5° | 0.1° |
| C18 | C28 | C30 | H51 | 177.9° | 180.0° |
| C18 | C27 | C23 | C22 | 2.1° | 0.2° |
| C18 | C27 | C23 | H48 | 180.0° | 179.8° |
| C27 | C18 | C28 | C30 | 179.2° | 180.0° |
| C27 | C18 | C28 | H49 | 0.8° | 0.1° |
| C18 | C27 | C23 | H40 | 177.9° | 179.7° |
| C22 | C23 | C27 | H40 | 180.0° | 179.9° |
| C22 | C23 | C27 | H48 | 177.9° | 180.0° |
| C27 | C23 | C22 | H39 | 179.8° | 179.9° |
| C26 | C29 | C30 | C28 | 0.9° | 0.1° |
| C26 | C29 | C30 | H50 | 180.0° | 179.9° |
| C26 | C29 | C30 | H51 | 179.1° | 180.0° |
| C28 | C30 | C29 | H51 | 180.0° | 179.9° |
| C28 | C30 | C29 | H50 | 179.1° | 180.0° |
| C30 | C29 | C26 | H47 | 179.7° | 180.0° |
| C29 | C30 | C28 | H49 | 177.9° | 180.0° |
| H38 | C20 | C11 | H35 | 0.1° | 0.0° |
| H39 | C22 | C23 | H40 | 0.2° | 0.0° |
| H42 | C24 | H41 | H43 | 120.0° | 120.1° |
| H47 | C26 | C29 | H50 | 0.3° | 0.0° |
| H49 | C28 | C30 | H51 | 2.1° | 0.1° |
| H40 | C23 | C27 | H48 | 2.1° | 0.1° |
| H45 | C25 | H46 | H44 | 120.0° | 120.0° |
| H50 | C29 | C30 | H51 | 0.9° | 0.1° |
