A1AO0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.46Å | 1.46Å | |
| N1 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C4 | sing | 1.42Å | 1.43Å | Aromatic |
| C2 | C8 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C3 | C7 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.51Å | |
| C7 | O19 | sing | 1.35Å | 1.30Å | |
| C7 | O16 | doub | 1.22Å | 1.22Å | |
| C8 | N12 | sing | 1.46Å | 1.44Å | |
| C9 | C23 | doub | 1.36Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
| C10 | N12 | sing | 1.35Å | 1.34Å | |
| C10 | O21 | sing | 1.35Å | 1.34Å | |
| C10 | O15 | doub | 1.21Å | 1.21Å | |
| C11 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C17 | doub | 1.37Å | 1.38Å | Aromatic |
| C14 | C18 | doub | 1.42Å | 1.43Å | Aromatic |
| C14 | C25 | sing | 1.41Å | 1.42Å | Aromatic |
| C17 | F22 | sing | 1.35Å | 1.36Å | |
| C17 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C26 | sing | 1.41Å | 1.42Å | Aromatic |
| C18 | C27 | sing | 1.41Å | 1.42Å | Aromatic |
| O21 | C28 | sing | 1.45Å | 1.45Å | |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C26 | doub | 1.36Å | 1.36Å | Aromatic |
| C25 | C29 | doub | 1.36Å | 1.37Å | Aromatic |
| C27 | 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 | |
| C8 | H33 | sing | 1.09Å | 1.10Å | |
| C8 | H34 | sing | 1.09Å | 1.10Å | |
| N12 | H36 | sing | 0.97Å | 1.00Å | |
| C13 | H37 | sing | 1.08Å | 1.08Å | |
| C20 | H39 | sing | 1.08Å | 1.08Å | |
| C24 | H41 | sing | 1.08Å | 1.08Å | |
| C26 | H43 | sing | 1.08Å | 1.08Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| C11 | H35 | sing | 1.08Å | 1.08Å | |
| O19 | H38 | sing | 0.97Å | 0.95Å | |
| C23 | H40 | sing | 1.08Å | 1.08Å | |
| C25 | H42 | sing | 1.08Å | 1.08Å | |
| C27 | H44 | sing | 1.08Å | 1.08Å | |
| C29 | H48 | sing | 1.08Å | 1.08Å | |
| C30 | H49 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N1 | C6 | 124.5° | 125.6° |
| C5 | N1 | C3 | 107.9° | 108.8° |
| N1 | C5 | C4 | 108.1° | 107.4° |
| N1 | C5 | C11 | 130.4° | 133.1° |
| C6 | N1 | C3 | 127.3° | 125.6° |
| N1 | C6 | C9 | 113.3° | 109.4° |
| N1 | C6 | H32 | 108.5° | 109.5° |
| N1 | C6 | H31 | 108.5° | 109.4° |
| N1 | C3 | C2 | 109.4° | 109.1° |
| N1 | C3 | C7 | 123.1° | 125.5° |
| C4 | C2 | C8 | 125.7° | 126.2° |
| C4 | C2 | C3 | 107.2° | 107.7° |
| C2 | C4 | C5 | 107.3° | 107.0° |
| C2 | C4 | C13 | 133.4° | 133.3° |
| C8 | C2 | C3 | 127.1° | 126.1° |
| C2 | C8 | N12 | 111.9° | 109.5° |
| C2 | C8 | H33 | 108.9° | 109.5° |
| C2 | C8 | H34 | 108.9° | 109.5° |
| C2 | C3 | C7 | 127.3° | 125.4° |
| C3 | C7 | O19 | 111.3° | 120.0° |
| C3 | C7 | O16 | 125.9° | 120.0° |
| C5 | C4 | C13 | 119.3° | 119.7° |
| C4 | C5 | C11 | 121.5° | 119.5° |
| C4 | C13 | C17 | 117.9° | 119.8° |
| C4 | C13 | H37 | 121.1° | 120.1° |
| C5 | C11 | C20 | 119.1° | 119.8° |
| C5 | C11 | H35 | 120.5° | 120.1° |
| C6 | C9 | C23 | 120.3° | 120.2° |
| C6 | C9 | C14 | 120.7° | 120.1° |
| C9 | C6 | H32 | 108.5° | 109.5° |
| C9 | C6 | H31 | 108.5° | 109.5° |
| O19 | C7 | O16 | 122.7° | 120.0° |
| C7 | O19 | H38 | 109.5° | 116.9° |
| C8 | N12 | C10 | 119.1° | 120.0° |
| N12 | C8 | H33 | 108.9° | 109.5° |
| N12 | C8 | H34 | 108.9° | 109.4° |
| C8 | N12 | H36 | 120.4° | 120.0° |
| C23 | C9 | C14 | 119.0° | 119.6° |
| C9 | C23 | C24 | 121.7° | 121.0° |
| C9 | C23 | H40 | 119.2° | 119.5° |
| C9 | C14 | C18 | 119.0° | 119.4° |
| C9 | C14 | C25 | 123.1° | 121.3° |
| N12 | C10 | O21 | 110.8° | 120.0° |
| N12 | C10 | O15 | 124.5° | 120.0° |
| C10 | N12 | H36 | 120.5° | 120.0° |
| O21 | C10 | O15 | 124.7° | 120.0° |
| C10 | O21 | C28 | 115.9° | 117.0° |
| C11 | C20 | C17 | 118.6° | 120.6° |
| C11 | C20 | H39 | 120.7° | 119.7° |
| C20 | C11 | H35 | 120.4° | 120.1° |
| C13 | C17 | F22 | 117.9° | 119.7° |
| C13 | C17 | C20 | 123.7° | 120.6° |
| C17 | C13 | H37 | 121.1° | 120.1° |
| C18 | C14 | C25 | 117.9° | 119.4° |
| C14 | C18 | C26 | 119.0° | 119.3° |
| C14 | C18 | C27 | 119.0° | 119.3° |
| C14 | C25 | C29 | 121.1° | 119.6° |
| C14 | C25 | H42 | 119.4° | 120.2° |
| F22 | C17 | C20 | 118.4° | 119.7° |
| C17 | C20 | H39 | 120.7° | 119.6° |
| C26 | C18 | C27 | 122.0° | 121.3° |
| C18 | C26 | C24 | 120.6° | 119.7° |
| C18 | C26 | H43 | 119.7° | 120.1° |
| C18 | C27 | C30 | 120.8° | 119.7° |
| C18 | C27 | H44 | 119.6° | 120.1° |
| O21 | C28 | H46 | 109.5° | 109.5° |
| O21 | C28 | H45 | 109.4° | 109.5° |
| O21 | C28 | H47 | 109.4° | 109.5° |
| C23 | C24 | C26 | 120.7° | 121.0° |
| C23 | C24 | H41 | 119.6° | 119.5° |
| C24 | C23 | H40 | 119.1° | 119.6° |
| C26 | C24 | H41 | 119.6° | 119.5° |
| C24 | C26 | H43 | 119.7° | 120.2° |
| C25 | C29 | C30 | 120.6° | 121.0° |
| C29 | C25 | H42 | 119.5° | 120.2° |
| C25 | C29 | H48 | 119.7° | 119.5° |
| C27 | C30 | C29 | 120.6° | 121.0° |
| C30 | C27 | H44 | 119.6° | 120.2° |
| C27 | C30 | H49 | 119.7° | 119.5° |
| C30 | C29 | H48 | 119.7° | 119.5° |
| C29 | C30 | H49 | 119.7° | 119.5° |
| H32 | C6 | H31 | 109.5° | 109.5° |
| H33 | C8 | H34 | 109.5° | 109.4° |
| H46 | C28 | H45 | 109.5° | 109.5° |
| H46 | C28 | H47 | 109.4° | 109.5° |
| H45 | C28 | H47 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N1 | C6 | C3 | 172.8° | 179.7° |
| N1 | C5 | C4 | C2 | 1.7° | 0.5° |
| C5 | N1 | C3 | C2 | 2.4° | 0.1° |
| C5 | N1 | C3 | C7 | 178.8° | 180.0° |
| N1 | C5 | C4 | C11 | 178.5° | 179.9° |
| N1 | C5 | C4 | C13 | 178.6° | 180.0° |
| C5 | N1 | C6 | C9 | 92.5° | 85.6° |
| N1 | C5 | C11 | C20 | 178.3° | 180.0° |
| C5 | N1 | C6 | H32 | 28.0° | 34.4° |
| C5 | N1 | C6 | H31 | 146.9° | 154.4° |
| N1 | C5 | C11 | H35 | 1.7° | 0.1° |
| C6 | N1 | C3 | C2 | 176.2° | 179.8° |
| C6 | N1 | C3 | C7 | 7.4° | 0.3° |
| C6 | N1 | C5 | C4 | 176.5° | 180.0° |
| C6 | N1 | C5 | C11 | 5.1° | 0.1° |
| N1 | C6 | C9 | H32 | 120.6° | 120.0° |
| N1 | C6 | C9 | H31 | 120.6° | 119.9° |
| N1 | C6 | C9 | C23 | 3.7° | 75.4° |
| N1 | C6 | C9 | C14 | 175.6° | 105.2° |
| N1 | C6 | H32 | H31 | 118.3° | 120.0° |
| N1 | C3 | C2 | C4 | 1.3° | 0.2° |
| N1 | C3 | C2 | C8 | 178.4° | 179.9° |
| N1 | C3 | C2 | C7 | 176.2° | 180.0° |
| C3 | N1 | C5 | C4 | 2.5° | 0.3° |
| C3 | N1 | C5 | C11 | 179.1° | 179.8° |
| C3 | N1 | C6 | C9 | 80.3° | 94.7° |
| N1 | C3 | C7 | O19 | 48.7° | 5.7° |
| N1 | C3 | C7 | O16 | 135.2° | 174.3° |
| C3 | N1 | C6 | H32 | 159.2° | 145.3° |
| C3 | N1 | C6 | H31 | 40.3° | 25.2° |
| C4 | C2 | C8 | C3 | 179.7° | 179.6° |
| C4 | C2 | C3 | C7 | 177.5° | 179.7° |
| C2 | C4 | C5 | C13 | 179.8° | 179.5° |
| C2 | C4 | C5 | C11 | 179.8° | 179.6° |
| C4 | C2 | C8 | N12 | 63.3° | 90.0° |
| C2 | C4 | C13 | C17 | 179.8° | 179.4° |
| C4 | C2 | C8 | H33 | 57.0° | 30.0° |
| C4 | C2 | C8 | H34 | 176.3° | 150.0° |
| C2 | C4 | C13 | H37 | 0.2° | 0.6° |
| C8 | C2 | C3 | C7 | 2.3° | 0.1° |
| C8 | C2 | C4 | C5 | 180.0° | 179.9° |
| C8 | C2 | C4 | C13 | 0.3° | 0.5° |
| C2 | C8 | N12 | H33 | 120.3° | 120.0° |
| C2 | C8 | N12 | H34 | 120.4° | 120.0° |
| C2 | C8 | N12 | C10 | 74.1° | 180.0° |
| C2 | C8 | H33 | H34 | 118.9° | 120.0° |
| C2 | C8 | N12 | H36 | 105.9° | 0.0° |
| C3 | C2 | C4 | C5 | 0.2° | 0.4° |
| C3 | C2 | C4 | C13 | 179.9° | 179.8° |
| C2 | C3 | C7 | O19 | 127.0° | 174.3° |
| C2 | C3 | C7 | O16 | 49.2° | 5.7° |
| C3 | C2 | C8 | N12 | 116.4° | 89.5° |
| C3 | C2 | C8 | H33 | 123.3° | 150.4° |
| C3 | C2 | C8 | H34 | 4.0° | 30.4° |
| C3 | C7 | O19 | O16 | 176.3° | 180.0° |
| C3 | C7 | O19 | H38 | 176.3° | 175.1° |
| C4 | C5 | C11 | C20 | 0.1° | 0.1° |
| C5 | C4 | C13 | C17 | 0.1° | 0.1° |
| C5 | C4 | C13 | H37 | 179.9° | 180.0° |
| C4 | C5 | C11 | H35 | 179.9° | 180.0° |
| C13 | C4 | C5 | C11 | 0.0° | 0.1° |
| C4 | C13 | C17 | H37 | 180.0° | 180.0° |
| C4 | C13 | C17 | F22 | 179.7° | 179.9° |
| C4 | C13 | C17 | C20 | 0.3° | 0.1° |
| C5 | C11 | C20 | H35 | 180.0° | 179.9° |
| C5 | C11 | C20 | C17 | 0.3° | 0.0° |
| C5 | C11 | C20 | H39 | 179.7° | 179.9° |
| C6 | C9 | C23 | C14 | 179.3° | 179.4° |
| C6 | C9 | C14 | C18 | 179.0° | 179.8° |
| C6 | C9 | C14 | C25 | 0.6° | 0.0° |
| C6 | C9 | C23 | C24 | 179.6° | 180.0° |
| C9 | C6 | H32 | H31 | 118.2° | 120.0° |
| C6 | C9 | C23 | H40 | 0.4° | 0.5° |
| O16 | C7 | O19 | H38 | 0.0° | 4.9° |
| C8 | N12 | C10 | H36 | 180.0° | 180.0° |
| C8 | N12 | C10 | O21 | 179.7° | 179.9° |
| C8 | N12 | C10 | O15 | 0.3° | 0.0° |
| N12 | C8 | H33 | H34 | 118.9° | 119.9° |
| C23 | C9 | C14 | C18 | 0.2° | 0.7° |
| C23 | C9 | C14 | C25 | 179.9° | 179.5° |
| C9 | C23 | C24 | H40 | 180.0° | 179.5° |
| C9 | C23 | C24 | C26 | 0.4° | 0.0° |
| C23 | C9 | C6 | H32 | 116.9° | 164.6° |
| C23 | C9 | C6 | H31 | 124.2° | 44.5° |
| C9 | C23 | C24 | H41 | 179.6° | 179.8° |
| C9 | C14 | C18 | C25 | 179.7° | 179.8° |
| C9 | C14 | C18 | C26 | 0.8° | 0.5° |
| C9 | C14 | C18 | C27 | 179.3° | 179.5° |
| C14 | C9 | C23 | C24 | 0.3° | 0.5° |
| C9 | C14 | C25 | C29 | 179.8° | 179.3° |
| C14 | C9 | C6 | H32 | 63.8° | 14.9° |
| C14 | C9 | C6 | H31 | 55.0° | 134.9° |
| C14 | C9 | C23 | H40 | 179.6° | 180.0° |
| C9 | C14 | C25 | H42 | 0.2° | 0.0° |
| N12 | C10 | O21 | O15 | 180.0° | 179.9° |
| N12 | C10 | O21 | C28 | 180.0° | 180.0° |
| C10 | N12 | C8 | H33 | 165.6° | 60.0° |
| C10 | N12 | C8 | H34 | 46.3° | 60.0° |
| O21 | C10 | N12 | H36 | 0.4° | 0.1° |
| C10 | O21 | C28 | H46 | 180.0° | 60.1° |
| C10 | O21 | C28 | H45 | 60.0° | 180.0° |
| C10 | O21 | C28 | H47 | 60.0° | 59.9° |
| O15 | C10 | O21 | C28 | 0.0° | 0.1° |
| O15 | C10 | N12 | H36 | 179.6° | 180.0° |
| C11 | C20 | C17 | C13 | 0.4° | 0.1° |
| C11 | C20 | C17 | F22 | 179.6° | 180.0° |
| C11 | C20 | C17 | H39 | 180.0° | 179.9° |
| C13 | C17 | F22 | C20 | 180.0° | 179.9° |
| C13 | C17 | C20 | H39 | 179.5° | 180.0° |
| C14 | C18 | C26 | C27 | 178.5° | 180.0° |
| C14 | C18 | C26 | C24 | 0.8° | 0.0° |
| C18 | C14 | C25 | C29 | 0.6° | 0.5° |
| C14 | C18 | C27 | C30 | 1.1° | 0.0° |
| C14 | C18 | C26 | H43 | 179.2° | 180.0° |
| C18 | C14 | C25 | H42 | 179.4° | 179.8° |
| C14 | C18 | C27 | H44 | 178.9° | 180.0° |
| C25 | C14 | C18 | C26 | 179.5° | 179.7° |
| C25 | C14 | C18 | C27 | 1.0° | 0.2° |
| C14 | C25 | C29 | H42 | 180.0° | 179.2° |
| C14 | C25 | C29 | C30 | 0.2° | 0.5° |
| C14 | C25 | C29 | H48 | 179.8° | 179.9° |
| F22 | C17 | C13 | H37 | 0.3° | 0.0° |
| F22 | C17 | C20 | H39 | 0.4° | 0.1° |
| C20 | C17 | C13 | H37 | 179.7° | 179.9° |
| C17 | C20 | C11 | H35 | 179.7° | 179.9° |
| C18 | C26 | C24 | C23 | 0.2° | 0.3° |
| C18 | C26 | C24 | H43 | 180.0° | 180.0° |
| C26 | C18 | C27 | C30 | 179.6° | 180.0° |
| C18 | C26 | C24 | H41 | 179.8° | 180.0° |
| C26 | C18 | C27 | H44 | 0.4° | 0.0° |
| C27 | C18 | C26 | C24 | 179.3° | 180.0° |
| C18 | C27 | C30 | H44 | 180.0° | 179.9° |
| C18 | C27 | C30 | C29 | 0.7° | 0.1° |
| C27 | C18 | C26 | H43 | 0.7° | 0.0° |
| C18 | C27 | C30 | H49 | 179.3° | 180.0° |
| O21 | C28 | H46 | H45 | 120.0° | 120.0° |
| O21 | C28 | H46 | H47 | 120.0° | 120.0° |
| O21 | C28 | H45 | H47 | 120.0° | 120.0° |
| C23 | C24 | C26 | H41 | 180.0° | 179.8° |
| C23 | C24 | C26 | H43 | 179.7° | 179.7° |
| C26 | C24 | C23 | H40 | 179.6° | 179.5° |
| C25 | C29 | C30 | C27 | 0.3° | 0.2° |
| C25 | C29 | C30 | H48 | 180.0° | 179.5° |
| C25 | C29 | C30 | H49 | 179.7° | 179.7° |
| C27 | C30 | C29 | H49 | 180.0° | 179.9° |
| C27 | C30 | C29 | H48 | 179.7° | 179.7° |
| C30 | C29 | C25 | H42 | 179.8° | 179.7° |
| C29 | C30 | C27 | H44 | 179.2° | 180.0° |
| H33 | C8 | N12 | H36 | 14.4° | 120.0° |
| H34 | C8 | N12 | H36 | 133.7° | 120.0° |
| H39 | C20 | C11 | H35 | 0.3° | 0.0° |
| H41 | C24 | C26 | H43 | 0.3° | 0.0° |
| H41 | C24 | C23 | H40 | 0.4° | 0.3° |
| H46 | C28 | H45 | H47 | 120.0° | 120.0° |
| H42 | C25 | C29 | H48 | 0.2° | 0.8° |
| H44 | C27 | C30 | H49 | 0.8° | 0.1° |
| H48 | C29 | C30 | H49 | 0.3° | 0.2° |
