A1AO6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.51Å | |
| C3 | C9 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.51Å | 1.51Å | |
| C7 | N10 | sing | 1.47Å | 1.46Å | |
| C8 | N10 | sing | 1.35Å | 1.35Å | |
| C8 | O19 | sing | 1.35Å | 1.35Å | |
| C8 | O13 | doub | 1.21Å | 1.21Å | |
| C9 | O20 | sing | 1.35Å | 1.30Å | |
| C9 | O15 | doub | 1.22Å | 1.24Å | |
| N10 | C26 | sing | 1.46Å | 1.46Å | |
| C11 | C25 | doub | 1.36Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.44Å | Aromatic |
| C12 | C16 | doub | 1.42Å | 1.43Å | Aromatic |
| C12 | C14 | sing | 1.41Å | 1.42Å | Aromatic |
| C14 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| C16 | C28 | sing | 1.41Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.42Å | Aromatic |
| C17 | C21 | doub | 1.36Å | 1.37Å | Aromatic |
| C18 | C21 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | F22 | sing | 1.35Å | 1.36Å | |
| O19 | C29 | sing | 1.45Å | 1.45Å | |
| C23 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C30 | doub | 1.36Å | 1.39Å | Aromatic |
| C25 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.36Å | 1.37Å | Aromatic |
| C30 | C31 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | H32 | sing | 1.09Å | 1.10Å | |
| C6 | H33 | sing | 1.09Å | 1.10Å | |
| C7 | H34 | sing | 1.09Å | 1.10Å | |
| C7 | H35 | sing | 1.09Å | 1.10Å | |
| C17 | H37 | sing | 1.08Å | 1.08Å | |
| C21 | H39 | sing | 1.08Å | 1.08Å | |
| C24 | H41 | sing | 1.08Å | 1.08Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.08Å | 1.08Å | |
| C14 | H36 | sing | 1.08Å | 1.08Å | |
| O20 | H38 | sing | 0.97Å | 0.95Å | |
| C23 | H40 | sing | 1.08Å | 1.08Å | |
| C25 | H42 | sing | 1.08Å | 1.08Å | |
| C27 | H46 | sing | 1.08Å | 1.08Å | |
| C29 | H48 | sing | 1.09Å | 1.10Å | |
| C29 | H50 | sing | 1.09Å | 1.10Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | H51 | sing | 1.08Å | 1.08Å | |
| C31 | H52 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N1 | C3 | 107.8° | 108.8° |
| C4 | N1 | C6 | 124.7° | 125.6° |
| N1 | C4 | C5 | 108.2° | 107.4° |
| N1 | C4 | C23 | 130.1° | 133.2° |
| C3 | N1 | C6 | 127.4° | 125.6° |
| N1 | C3 | C2 | 110.0° | 109.1° |
| N1 | C3 | C9 | 123.1° | 125.5° |
| N1 | C6 | C11 | 114.4° | 109.4° |
| N1 | C6 | H32 | 108.2° | 109.5° |
| N1 | C6 | H33 | 108.2° | 109.4° |
| C3 | C2 | C5 | 106.9° | 107.7° |
| C3 | C2 | C7 | 127.8° | 126.1° |
| C2 | C3 | C9 | 126.9° | 125.4° |
| C5 | C2 | C7 | 125.2° | 126.2° |
| C2 | C5 | C4 | 107.0° | 107.0° |
| C2 | C5 | C24 | 133.9° | 133.4° |
| C2 | C7 | N10 | 112.3° | 109.5° |
| C2 | C7 | H34 | 108.8° | 109.4° |
| C2 | C7 | H35 | 108.8° | 109.5° |
| C3 | C9 | O20 | 113.2° | 120.0° |
| C3 | C9 | O15 | 121.8° | 120.0° |
| C5 | C4 | C23 | 121.7° | 119.4° |
| C4 | C5 | C24 | 119.1° | 119.6° |
| C4 | C23 | C31 | 118.2° | 119.8° |
| C4 | C23 | H40 | 120.9° | 120.1° |
| C5 | C24 | C30 | 119.6° | 119.9° |
| C5 | C24 | H41 | 120.2° | 120.0° |
| C6 | C11 | C25 | 120.9° | 120.2° |
| C6 | C11 | C12 | 120.1° | 120.2° |
| C11 | C6 | H32 | 108.2° | 109.5° |
| C11 | C6 | H33 | 108.2° | 109.5° |
| C7 | N10 | C8 | 120.4° | 120.0° |
| C7 | N10 | C26 | 116.8° | 120.0° |
| N10 | C7 | H34 | 108.8° | 109.5° |
| N10 | C7 | H35 | 108.8° | 109.5° |
| N10 | C8 | O19 | 111.6° | 120.0° |
| N10 | C8 | O13 | 123.8° | 120.0° |
| C8 | N10 | C26 | 122.8° | 120.0° |
| O19 | C8 | O13 | 124.6° | 120.0° |
| C8 | O19 | C29 | 115.5° | 117.0° |
| O20 | C9 | O15 | 124.9° | 120.0° |
| C9 | O20 | H38 | 109.5° | 117.0° |
| N10 | C26 | H44 | 109.5° | 109.5° |
| N10 | C26 | H45 | 109.4° | 109.5° |
| N10 | C26 | H43 | 109.5° | 109.5° |
| C25 | C11 | C12 | 119.0° | 119.6° |
| C11 | C25 | C27 | 121.8° | 121.0° |
| C11 | C25 | H42 | 119.1° | 119.5° |
| C11 | C12 | C16 | 119.0° | 119.3° |
| C11 | C12 | C14 | 122.5° | 121.3° |
| C16 | C12 | C14 | 118.5° | 119.4° |
| C12 | C16 | C28 | 119.0° | 119.4° |
| C12 | C16 | C17 | 118.9° | 119.4° |
| C12 | C14 | C18 | 118.9° | 119.6° |
| C12 | C14 | H36 | 120.5° | 120.2° |
| C14 | C18 | C21 | 123.7° | 120.9° |
| C14 | C18 | F22 | 118.1° | 119.6° |
| C18 | C14 | H36 | 120.6° | 120.2° |
| C28 | C16 | C17 | 122.1° | 121.2° |
| C16 | C28 | C27 | 120.7° | 119.6° |
| C16 | C28 | H47 | 119.6° | 120.2° |
| C16 | C17 | C21 | 121.0° | 119.7° |
| C16 | C17 | H37 | 119.5° | 120.1° |
| C17 | C21 | C18 | 118.9° | 121.0° |
| C21 | C17 | H37 | 119.5° | 120.2° |
| C17 | C21 | H39 | 120.5° | 119.6° |
| C21 | C18 | F22 | 118.2° | 119.5° |
| C18 | C21 | H39 | 120.6° | 119.5° |
| O19 | C29 | H48 | 109.5° | 109.4° |
| O19 | C29 | H50 | 109.5° | 109.5° |
| O19 | C29 | H49 | 109.5° | 109.5° |
| C23 | C31 | C30 | 120.7° | 120.6° |
| C31 | C23 | H40 | 120.9° | 120.1° |
| C23 | C31 | H52 | 119.6° | 119.6° |
| C24 | C30 | C31 | 120.6° | 120.6° |
| C30 | C24 | H41 | 120.2° | 120.1° |
| C24 | C30 | H51 | 119.7° | 119.7° |
| C25 | C27 | C28 | 120.5° | 121.0° |
| C27 | C25 | H42 | 119.1° | 119.5° |
| C25 | C27 | H46 | 119.7° | 119.5° |
| C27 | C28 | H47 | 119.6° | 120.2° |
| C28 | C27 | H46 | 119.7° | 119.5° |
| C31 | C30 | H51 | 119.7° | 119.7° |
| C30 | C31 | H52 | 119.6° | 119.7° |
| H32 | C6 | H33 | 109.5° | 109.5° |
| H34 | C7 | H35 | 109.5° | 109.4° |
| H44 | C26 | H45 | 109.5° | 109.5° |
| H44 | C26 | H43 | 109.4° | 109.5° |
| H45 | C26 | H43 | 109.5° | 109.5° |
| H48 | C29 | H50 | 109.5° | 109.4° |
| H48 | C29 | H49 | 109.5° | 109.5° |
| H50 | C29 | H49 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N1 | C3 | C6 | 177.8° | 179.8° |
| C4 | N1 | C3 | C2 | 1.2° | 0.0° |
| N1 | C4 | C5 | C2 | 0.5° | 0.0° |
| C4 | N1 | C3 | C9 | 180.0° | 180.0° |
| N1 | C4 | C5 | C23 | 179.6° | 180.0° |
| N1 | C4 | C5 | C24 | 179.9° | 180.0° |
| C4 | N1 | C6 | C11 | 87.7° | 87.7° |
| N1 | C4 | C23 | C31 | 179.8° | 179.9° |
| C4 | N1 | C6 | H32 | 33.0° | 32.3° |
| C4 | N1 | C6 | H33 | 151.6° | 152.3° |
| N1 | C4 | C23 | H40 | 0.2° | 0.1° |
| N1 | C3 | C2 | C9 | 178.8° | 180.0° |
| N1 | C3 | C2 | C5 | 0.9° | 0.0° |
| N1 | C3 | C2 | C7 | 177.9° | 180.0° |
| C3 | N1 | C4 | C5 | 1.0° | 0.0° |
| C3 | N1 | C4 | C23 | 179.4° | 180.0° |
| C3 | N1 | C6 | C11 | 89.7° | 92.6° |
| N1 | C3 | C9 | O20 | 45.1° | 5.9° |
| N1 | C3 | C9 | O15 | 135.8° | 174.1° |
| C3 | N1 | C6 | H32 | 149.6° | 147.4° |
| C3 | N1 | C6 | H33 | 31.0° | 27.4° |
| C6 | N1 | C3 | C2 | 179.0° | 179.7° |
| C6 | N1 | C3 | C9 | 2.2° | 0.2° |
| C6 | N1 | C4 | C5 | 178.9° | 179.7° |
| C6 | N1 | C4 | C23 | 1.6° | 0.3° |
| N1 | C6 | C11 | H32 | 120.7° | 120.0° |
| N1 | C6 | C11 | H33 | 120.7° | 120.0° |
| N1 | C6 | C11 | C25 | 7.6° | 75.3° |
| N1 | C6 | C11 | C12 | 173.1° | 104.8° |
| N1 | C6 | H32 | H33 | 117.7° | 119.9° |
| C3 | C2 | C5 | C7 | 178.8° | 180.0° |
| C3 | C2 | C5 | C4 | 0.2° | 0.0° |
| C3 | C2 | C5 | C24 | 179.1° | 180.0° |
| C3 | C2 | C7 | N10 | 97.9° | 90.0° |
| C2 | C3 | C9 | O20 | 133.5° | 174.1° |
| C2 | C3 | C9 | O15 | 45.6° | 5.9° |
| C3 | C2 | C7 | H34 | 141.7° | 150.0° |
| C3 | C2 | C7 | H35 | 22.6° | 30.0° |
| C5 | C2 | C3 | C9 | 179.6° | 180.0° |
| C2 | C5 | C4 | C24 | 179.4° | 180.0° |
| C2 | C5 | C4 | C23 | 179.9° | 180.0° |
| C5 | C2 | C7 | N10 | 80.7° | 89.9° |
| C2 | C5 | C24 | C30 | 179.5° | 180.0° |
| C5 | C2 | C7 | H34 | 39.7° | 30.1° |
| C5 | C2 | C7 | H35 | 158.8° | 150.0° |
| C2 | C5 | C24 | H41 | 0.5° | 0.0° |
| C7 | C2 | C3 | C9 | 0.8° | 0.0° |
| C7 | C2 | C5 | C4 | 178.6° | 180.0° |
| C7 | C2 | C5 | C24 | 2.1° | 0.0° |
| C2 | C7 | N10 | H34 | 120.4° | 120.0° |
| C2 | C7 | N10 | H35 | 120.4° | 120.1° |
| C2 | C7 | N10 | C8 | 118.1° | 89.9° |
| C2 | C7 | N10 | C26 | 62.1° | 90.0° |
| C2 | C7 | H34 | H35 | 118.7° | 120.0° |
| C3 | C9 | O20 | O15 | 179.1° | 180.0° |
| C3 | C9 | O20 | H38 | 179.1° | 176.6° |
| C5 | C4 | C23 | C31 | 0.3° | 0.0° |
| C4 | C5 | C24 | C30 | 0.3° | 0.0° |
| C4 | C5 | C24 | H41 | 179.7° | 180.0° |
| C5 | C4 | C23 | H40 | 179.7° | 179.9° |
| C23 | C4 | C5 | C24 | 0.5° | 0.0° |
| C4 | C23 | C31 | H40 | 180.0° | 179.9° |
| C4 | C23 | C31 | C30 | 0.2° | 0.0° |
| C4 | C23 | C31 | H52 | 179.8° | 180.0° |
| C5 | C24 | C30 | H41 | 180.0° | 180.0° |
| C5 | C24 | C30 | C31 | 0.2° | 0.0° |
| C5 | C24 | C30 | H51 | 179.8° | 179.9° |
| C6 | C11 | C25 | C12 | 179.2° | 180.0° |
| C6 | C11 | C12 | C16 | 180.0° | 180.0° |
| C6 | C11 | C12 | C14 | 1.6° | 0.6° |
| C6 | C11 | C25 | C27 | 178.7° | 180.0° |
| C11 | C6 | H32 | H33 | 117.8° | 120.1° |
| C6 | C11 | C25 | H42 | 1.3° | 0.0° |
| C7 | N10 | C8 | C26 | 179.8° | 180.0° |
| C7 | N10 | C8 | O19 | 177.7° | 180.0° |
| C7 | N10 | C8 | O13 | 1.6° | 0.0° |
| N10 | C7 | H34 | H35 | 118.7° | 120.0° |
| C7 | N10 | C26 | H44 | 180.0° | 90.0° |
| C7 | N10 | C26 | H45 | 60.0° | 150.0° |
| C7 | N10 | C26 | H43 | 60.0° | 30.0° |
| N10 | C8 | O19 | O13 | 179.3° | 179.9° |
| N10 | C8 | O19 | C29 | 178.8° | 180.0° |
| C8 | N10 | C7 | H34 | 2.3° | 30.0° |
| C8 | N10 | C7 | H35 | 121.4° | 150.0° |
| C8 | N10 | C26 | H44 | 0.3° | 90.0° |
| C8 | N10 | C26 | H45 | 119.8° | 30.0° |
| C8 | N10 | C26 | H43 | 120.3° | 150.0° |
| O19 | C8 | N10 | C26 | 2.5° | 0.1° |
| C8 | O19 | C29 | H48 | 180.0° | 60.1° |
| C8 | O19 | C29 | H50 | 60.0° | 180.0° |
| C8 | O19 | C29 | H49 | 60.0° | 59.9° |
| O13 | C8 | N10 | C26 | 178.2° | 180.0° |
| O13 | C8 | O19 | C29 | 1.8° | 0.1° |
| O15 | C9 | O20 | H38 | 0.0° | 3.4° |
| C26 | N10 | C7 | H34 | 177.5° | 150.0° |
| C26 | N10 | C7 | H35 | 58.3° | 30.0° |
| N10 | C26 | H44 | H45 | 120.0° | 120.0° |
| N10 | C26 | H44 | H43 | 120.0° | 120.0° |
| N10 | C26 | H45 | H43 | 120.0° | 120.0° |
| C25 | C11 | C12 | C16 | 0.7° | 0.0° |
| C25 | C11 | C12 | C14 | 179.2° | 179.4° |
| C11 | C25 | C27 | H42 | 180.0° | 180.0° |
| C11 | C25 | C27 | C28 | 1.9° | 0.0° |
| C25 | C11 | C6 | H32 | 113.1° | 164.8° |
| C25 | C11 | C6 | H33 | 128.3° | 44.7° |
| C11 | C25 | C27 | H46 | 178.2° | 180.0° |
| C11 | C12 | C16 | C14 | 178.5° | 179.4° |
| C11 | C12 | C14 | C18 | 179.0° | 179.8° |
| C11 | C12 | C16 | C28 | 0.7° | 0.0° |
| C11 | C12 | C16 | C17 | 179.6° | 180.0° |
| C12 | C11 | C25 | C27 | 0.5° | 0.0° |
| C12 | C11 | C6 | H32 | 66.2° | 15.2° |
| C12 | C11 | C6 | H33 | 52.4° | 135.3° |
| C11 | C12 | C14 | H36 | 1.0° | 0.0° |
| C12 | C11 | C25 | H42 | 179.5° | 180.0° |
| C16 | C12 | C14 | C18 | 0.5° | 0.8° |
| C12 | C16 | C28 | C17 | 179.7° | 180.0° |
| C12 | C16 | C17 | C21 | 0.9° | 0.0° |
| C12 | C16 | C28 | C27 | 0.6° | 0.0° |
| C12 | C16 | C17 | H37 | 179.1° | 179.7° |
| C12 | C16 | C28 | H47 | 179.4° | 180.0° |
| C16 | C12 | C14 | H36 | 179.5° | 179.4° |
| C12 | C14 | C18 | H36 | 180.0° | 179.8° |
| C14 | C12 | C16 | C28 | 179.2° | 179.4° |
| C14 | C12 | C16 | C17 | 1.1° | 0.5° |
| C12 | C14 | C18 | C21 | 0.2° | 0.5° |
| C12 | C14 | C18 | F22 | 179.1° | 180.0° |
| C14 | C18 | C21 | C17 | 0.4° | 0.0° |
| C14 | C18 | C21 | F22 | 178.9° | 179.5° |
| C14 | C18 | C21 | H39 | 179.5° | 180.0° |
| C28 | C16 | C17 | C21 | 179.4° | 180.0° |
| C16 | C28 | C27 | C25 | 1.9° | 0.0° |
| C16 | C28 | C27 | H47 | 180.0° | 180.0° |
| C28 | C16 | C17 | H37 | 0.6° | 0.3° |
| C16 | C28 | C27 | H46 | 178.1° | 180.0° |
| C16 | C17 | C21 | H37 | 180.0° | 179.7° |
| C16 | C17 | C21 | C18 | 0.2° | 0.3° |
| C17 | C16 | C28 | C27 | 179.1° | 179.9° |
| C16 | C17 | C21 | H39 | 179.9° | 179.7° |
| C17 | C16 | C28 | H47 | 0.9° | 0.0° |
| C17 | C21 | C18 | H39 | 180.0° | 179.9° |
| C17 | C21 | C18 | F22 | 179.3° | 179.4° |
| C18 | C21 | C17 | H37 | 179.8° | 180.0° |
| C21 | C18 | C14 | H36 | 179.8° | 179.7° |
| F22 | C18 | C21 | H39 | 0.6° | 0.5° |
| F22 | C18 | C14 | H36 | 0.9° | 0.2° |
| O19 | C29 | H48 | H50 | 120.0° | 120.0° |
| O19 | C29 | H48 | H49 | 120.0° | 120.0° |
| O19 | C29 | H50 | H49 | 120.0° | 120.1° |
| C23 | C31 | C30 | C24 | 0.4° | 0.0° |
| C23 | C31 | C30 | H52 | 180.0° | 180.0° |
| C23 | C31 | C30 | H51 | 179.6° | 179.9° |
| C24 | C30 | C31 | H51 | 180.0° | 180.0° |
| C24 | C30 | C31 | H52 | 179.6° | 180.0° |
| C25 | C27 | C28 | H46 | 180.0° | 179.9° |
| C25 | C27 | C28 | H47 | 178.1° | 180.0° |
| C28 | C27 | C25 | H42 | 178.2° | 180.0° |
| C31 | C30 | C24 | H41 | 179.9° | 180.0° |
| C30 | C31 | C23 | H40 | 179.9° | 179.9° |
| H37 | C17 | C21 | H39 | 0.2° | 0.0° |
| H41 | C24 | C30 | H51 | 0.1° | 0.0° |
| H44 | C26 | H45 | H43 | 120.0° | 120.0° |
| H47 | C28 | C27 | H46 | 1.9° | 0.0° |
| H40 | C23 | C31 | H52 | 0.2° | 0.1° |
| H42 | C25 | C27 | H46 | 1.8° | 0.1° |
| H48 | C29 | H50 | H49 | 120.0° | 120.0° |
| H51 | C30 | C31 | H52 | 0.4° | 0.1° |
