A1AO5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.38Å | Aromatic |
| C3 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | N9 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.42Å | 1.43Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.51Å | |
| C8 | N9 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C12 | sing | 1.47Å | 1.49Å | |
| N9 | C24 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C18 | sing | 1.41Å | 1.43Å | Aromatic |
| C12 | O13 | sing | 1.35Å | 1.35Å | |
| C12 | O14 | doub | 1.22Å | 1.25Å | |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.36Å | Aromatic |
| C17 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.42Å | 1.43Å | Aromatic |
| C18 | C23 | sing | 1.41Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.42Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.36Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.36Å | 1.37Å | Aromatic |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C25 | O26 | sing | 1.43Å | 1.44Å | |
| O26 | C27 | sing | 1.43Å | 1.45Å | |
| C4 | H31 | sing | 1.08Å | 1.08Å | |
| C10 | H33 | sing | 1.09Å | 1.10Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C15 | H35 | sing | 1.08Å | 1.08Å | |
| C17 | H37 | sing | 1.08Å | 1.08Å | |
| C20 | H38 | sing | 1.08Å | 1.08Å | |
| C21 | H39 | sing | 1.08Å | 1.08Å | |
| C22 | H40 | sing | 1.08Å | 1.08Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C1 | H28 | sing | 1.08Å | 1.08Å | |
| C2 | H29 | sing | 1.08Å | 1.08Å | |
| C3 | H30 | sing | 1.08Å | 1.08Å | |
| O13 | H34 | sing | 0.97Å | 0.95Å | |
| C16 | H36 | sing | 1.08Å | 1.08Å | |
| C23 | H41 | sing | 1.08Å | 1.08Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 120.6° | 120.7° |
| C1 | C2 | C3 | 120.6° | 120.6° |
| C2 | C1 | H28 | 119.7° | 119.7° |
| C1 | C2 | H29 | 119.7° | 119.7° |
| C1 | C4 | C5 | 118.3° | 119.8° |
| C1 | C4 | H31 | 120.8° | 120.1° |
| C4 | C1 | H28 | 119.7° | 119.6° |
| C2 | C3 | C6 | 120.2° | 119.9° |
| C3 | C2 | H29 | 119.7° | 119.8° |
| C2 | C3 | H30 | 119.9° | 120.0° |
| C3 | C6 | C5 | 118.5° | 119.7° |
| C3 | C6 | C7 | 134.2° | 133.4° |
| C6 | C3 | H30 | 119.9° | 120.1° |
| C4 | C5 | C6 | 121.7° | 119.4° |
| C4 | C5 | N9 | 130.1° | 133.1° |
| C5 | C4 | H31 | 120.8° | 120.1° |
| C6 | C5 | N9 | 108.2° | 107.4° |
| C5 | C6 | C7 | 107.2° | 107.0° |
| C5 | N9 | C8 | 108.2° | 108.7° |
| C5 | N9 | C24 | 122.7° | 125.7° |
| C6 | C7 | C8 | 106.9° | 107.8° |
| C6 | C7 | C10 | 126.0° | 126.2° |
| C8 | C7 | C10 | 127.1° | 126.1° |
| C7 | C8 | N9 | 109.4° | 109.1° |
| C7 | C8 | C12 | 124.9° | 125.5° |
| C7 | C10 | C11 | 118.4° | 109.5° |
| C7 | C10 | H33 | 107.2° | 109.5° |
| C7 | C10 | H32 | 107.2° | 109.5° |
| N9 | C8 | C12 | 125.3° | 125.4° |
| C8 | N9 | C24 | 128.6° | 125.6° |
| C8 | C12 | O13 | 110.2° | 120.0° |
| C8 | C12 | O14 | 126.6° | 120.0° |
| N9 | C24 | C25 | 109.6° | 109.5° |
| N9 | C24 | H43 | 109.4° | 109.4° |
| N9 | C24 | H42 | 109.5° | 109.4° |
| C10 | C11 | C15 | 120.0° | 120.2° |
| C10 | C11 | C18 | 121.2° | 120.2° |
| C11 | C10 | H33 | 107.2° | 109.5° |
| C11 | C10 | H32 | 107.2° | 109.5° |
| C15 | C11 | C18 | 118.8° | 119.7° |
| C11 | C15 | C16 | 121.9° | 121.0° |
| C11 | C15 | H35 | 119.1° | 119.6° |
| C11 | C18 | C19 | 119.0° | 119.4° |
| C11 | C18 | C23 | 123.3° | 121.3° |
| O13 | C12 | O14 | 122.9° | 120.0° |
| C12 | O13 | H34 | 109.5° | 117.0° |
| C15 | C16 | C17 | 120.7° | 121.0° |
| C16 | C15 | H35 | 119.0° | 119.5° |
| C15 | C16 | H36 | 119.7° | 119.5° |
| C16 | C17 | C19 | 120.5° | 119.7° |
| C16 | C17 | H37 | 119.7° | 120.2° |
| C17 | C16 | H36 | 119.6° | 119.5° |
| C17 | C19 | C18 | 119.0° | 119.3° |
| C17 | C19 | C20 | 122.0° | 121.3° |
| C19 | C17 | H37 | 119.7° | 120.2° |
| C19 | C18 | C23 | 117.7° | 119.4° |
| C18 | C19 | C20 | 119.0° | 119.4° |
| C18 | C23 | C22 | 121.0° | 119.7° |
| C18 | C23 | H41 | 119.5° | 120.2° |
| C19 | C20 | C21 | 120.7° | 119.7° |
| C19 | C20 | H38 | 119.6° | 120.1° |
| C20 | C21 | C22 | 120.6° | 121.0° |
| C21 | C20 | H38 | 119.6° | 120.2° |
| C20 | C21 | H39 | 119.7° | 119.5° |
| C21 | C22 | C23 | 120.8° | 121.0° |
| C22 | C21 | H39 | 119.7° | 119.5° |
| C21 | C22 | H40 | 119.6° | 119.5° |
| C23 | C22 | H40 | 119.6° | 119.5° |
| C22 | C23 | H41 | 119.5° | 120.1° |
| C24 | C25 | O26 | 109.7° | 109.5° |
| C25 | C24 | H43 | 109.5° | 109.5° |
| C25 | C24 | H42 | 109.4° | 109.4° |
| C24 | C25 | H45 | 109.4° | 109.5° |
| C24 | C25 | H44 | 109.4° | 109.4° |
| C25 | O26 | C27 | 117.9° | 114.0° |
| O26 | C25 | H45 | 109.4° | 109.5° |
| O26 | C25 | H44 | 109.4° | 109.4° |
| O26 | C27 | H47 | 109.5° | 109.5° |
| O26 | C27 | H48 | 109.5° | 109.4° |
| O26 | C27 | H46 | 109.4° | 109.5° |
| H33 | C10 | H32 | 109.5° | 109.5° |
| H43 | C24 | H42 | 109.5° | 109.5° |
| H45 | C25 | H44 | 109.5° | 109.5° |
| H47 | C27 | H48 | 109.5° | 109.5° |
| H47 | C27 | H46 | 109.5° | 109.5° |
| H48 | C27 | H46 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H28 | 180.0° | 179.4° |
| C1 | C2 | C3 | H29 | 180.0° | 179.4° |
| C1 | C2 | C3 | C6 | 0.4° | 0.8° |
| C2 | C1 | C4 | C5 | 2.2° | 0.0° |
| C2 | C1 | C4 | H31 | 177.8° | 179.7° |
| C1 | C2 | C3 | H30 | 179.5° | 179.9° |
| C4 | C1 | C2 | C3 | 1.2° | 0.6° |
| C1 | C4 | C5 | H31 | 180.0° | 179.7° |
| C1 | C4 | C5 | C6 | 2.6° | 0.3° |
| C1 | C4 | C5 | N9 | 179.8° | 179.8° |
| C4 | C1 | C2 | H29 | 178.8° | 180.0° |
| C2 | C3 | C6 | H30 | 180.0° | 179.3° |
| C2 | C3 | C6 | C5 | 0.7° | 0.4° |
| C2 | C3 | C6 | C7 | 177.8° | 179.5° |
| C3 | C2 | C1 | H28 | 178.8° | 180.0° |
| C3 | C6 | C5 | C4 | 1.8° | 0.1° |
| C3 | C6 | C5 | C7 | 177.8° | 179.9° |
| C3 | C6 | C5 | N9 | 179.6° | 180.0° |
| C3 | C6 | C7 | C8 | 178.1° | 180.0° |
| C3 | C6 | C7 | C10 | 3.2° | 0.0° |
| C6 | C3 | C2 | H29 | 179.6° | 179.8° |
| C4 | C5 | C6 | N9 | 177.7° | 179.9° |
| C4 | C5 | C6 | C7 | 179.6° | 180.0° |
| C4 | C5 | N9 | C8 | 179.1° | 180.0° |
| C4 | C5 | N9 | C24 | 6.4° | 0.1° |
| C5 | C4 | C1 | H28 | 177.8° | 179.4° |
| C5 | C6 | C7 | C8 | 0.8° | 0.0° |
| C5 | C6 | C7 | C10 | 179.5° | 180.0° |
| C6 | C5 | N9 | C8 | 3.5° | 0.0° |
| C6 | C5 | N9 | C24 | 176.2° | 180.0° |
| C6 | C5 | C4 | H31 | 177.5° | 180.0° |
| C5 | C6 | C3 | H30 | 179.2° | 179.8° |
| N9 | C5 | C6 | C7 | 2.6° | 0.0° |
| C5 | N9 | C8 | C7 | 3.0° | 0.0° |
| C5 | N9 | C8 | C24 | 172.1° | 180.0° |
| C5 | N9 | C8 | C12 | 175.6° | 180.0° |
| C5 | N9 | C24 | C25 | 88.2° | 89.9° |
| N9 | C5 | C4 | H31 | 0.3° | 0.1° |
| C5 | N9 | C24 | H43 | 31.8° | 150.0° |
| C5 | N9 | C24 | H42 | 151.8° | 30.0° |
| C6 | C7 | C8 | C10 | 178.7° | 180.0° |
| C6 | C7 | C8 | N9 | 1.3° | 0.0° |
| C6 | C7 | C8 | C12 | 174.0° | 180.0° |
| C6 | C7 | C10 | C11 | 93.5° | 87.1° |
| C6 | C7 | C10 | H33 | 27.8° | 32.8° |
| C6 | C7 | C10 | H32 | 145.2° | 152.8° |
| C7 | C6 | C3 | H30 | 2.2° | 0.1° |
| C7 | C8 | N9 | C12 | 172.6° | 180.0° |
| C7 | C8 | N9 | C24 | 175.1° | 180.0° |
| C8 | C7 | C10 | C11 | 85.0° | 92.9° |
| C7 | C8 | C12 | O13 | 128.1° | 174.1° |
| C7 | C8 | C12 | O14 | 46.0° | 5.8° |
| C8 | C7 | C10 | H33 | 153.8° | 147.2° |
| C8 | C7 | C10 | H32 | 36.3° | 27.2° |
| C10 | C7 | C8 | N9 | 177.4° | 180.0° |
| C10 | C7 | C8 | C12 | 4.7° | 0.0° |
| C7 | C10 | C11 | H33 | 121.3° | 120.0° |
| C7 | C10 | C11 | H32 | 121.3° | 120.0° |
| C7 | C10 | C11 | C15 | 9.9° | 79.8° |
| C7 | C10 | C11 | C18 | 167.2° | 100.2° |
| C7 | C10 | H33 | H32 | 115.9° | 120.0° |
| N9 | C8 | C12 | O13 | 43.4° | 5.9° |
| N9 | C8 | C12 | O14 | 142.5° | 174.2° |
| C8 | N9 | C24 | C25 | 82.9° | 90.0° |
| C8 | N9 | C24 | H43 | 157.0° | 30.1° |
| C8 | N9 | C24 | H42 | 37.1° | 150.0° |
| C12 | C8 | N9 | C24 | 12.2° | 0.0° |
| C8 | C12 | O13 | O14 | 174.3° | 179.9° |
| C8 | C12 | O13 | H34 | 174.3° | 180.0° |
| N9 | C24 | C25 | H43 | 120.0° | 120.0° |
| N9 | C24 | C25 | H42 | 120.0° | 119.9° |
| N9 | C24 | C25 | O26 | 52.0° | 180.0° |
| N9 | C24 | H43 | H42 | 120.0° | 119.9° |
| N9 | C24 | C25 | H45 | 68.0° | 59.9° |
| N9 | C24 | C25 | H44 | 172.0° | 60.1° |
| C10 | C11 | C15 | C18 | 177.2° | 180.0° |
| C10 | C11 | C15 | C16 | 179.8° | 180.0° |
| C10 | C11 | C18 | C19 | 180.0° | 180.0° |
| C10 | C11 | C18 | C23 | 1.0° | 0.1° |
| C11 | C10 | H33 | H32 | 116.0° | 120.0° |
| C10 | C11 | C15 | H35 | 0.2° | 0.3° |
| C11 | C15 | C16 | H35 | 180.0° | 179.7° |
| C11 | C15 | C16 | C17 | 1.7° | 0.3° |
| C15 | C11 | C18 | C19 | 2.9° | 0.1° |
| C15 | C11 | C18 | C23 | 178.2° | 180.0° |
| C15 | C11 | C10 | H33 | 131.2° | 160.2° |
| C15 | C11 | C10 | H32 | 111.4° | 40.2° |
| C11 | C15 | C16 | H36 | 178.3° | 179.7° |
| C18 | C11 | C15 | C16 | 3.0° | 0.0° |
| C11 | C18 | C19 | C17 | 1.5° | 0.2° |
| C11 | C18 | C19 | C23 | 179.0° | 179.9° |
| C11 | C18 | C19 | C20 | 179.4° | 179.7° |
| C11 | C18 | C23 | C22 | 179.9° | 179.9° |
| C18 | C11 | C10 | H33 | 45.9° | 19.7° |
| C18 | C11 | C10 | H32 | 71.5° | 139.8° |
| C18 | C11 | C15 | H35 | 177.0° | 179.7° |
| C11 | C18 | C23 | H41 | 0.1° | 0.1° |
| O14 | C12 | O13 | H34 | 0.0° | 0.1° |
| C15 | C16 | C17 | H36 | 180.0° | 180.0° |
| C15 | C16 | C17 | C19 | 0.3° | 0.6° |
| C15 | C16 | C17 | H37 | 179.7° | 180.0° |
| C16 | C17 | C19 | H37 | 180.0° | 179.4° |
| C16 | C17 | C19 | C18 | 0.2° | 0.5° |
| C16 | C17 | C19 | C20 | 179.3° | 180.0° |
| C17 | C16 | C15 | H35 | 178.3° | 180.0° |
| C17 | C19 | C18 | C20 | 179.1° | 179.5° |
| C17 | C19 | C18 | C23 | 179.5° | 179.7° |
| C17 | C19 | C20 | C21 | 177.2° | 179.9° |
| C17 | C19 | C20 | H38 | 2.8° | 0.5° |
| C19 | C17 | C16 | H36 | 179.8° | 179.5° |
| C18 | C19 | C20 | C21 | 1.9° | 0.4° |
| C19 | C18 | C23 | C22 | 1.1° | 0.0° |
| C18 | C19 | C17 | H37 | 179.8° | 179.9° |
| C18 | C19 | C20 | H38 | 178.1° | 180.0° |
| C19 | C18 | C23 | H41 | 178.9° | 180.0° |
| C23 | C18 | C19 | C20 | 0.4° | 0.2° |
| C18 | C23 | C22 | C21 | 0.3° | 0.0° |
| C18 | C23 | C22 | H41 | 180.0° | 180.0° |
| C18 | C23 | C22 | H40 | 179.7° | 179.7° |
| C19 | C20 | C21 | H38 | 180.0° | 179.5° |
| C19 | C20 | C21 | C22 | 3.4° | 0.5° |
| C20 | C19 | C17 | H37 | 0.7° | 0.6° |
| C19 | C20 | C21 | H39 | 176.6° | 179.5° |
| C20 | C21 | C22 | H39 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 2.7° | 0.3° |
| C20 | C21 | C22 | H40 | 177.4° | 179.9° |
| C21 | C22 | C23 | H40 | 180.0° | 179.6° |
| C22 | C21 | C20 | H38 | 176.6° | 180.0° |
| C21 | C22 | C23 | H41 | 179.7° | 180.0° |
| C23 | C22 | C21 | H39 | 177.3° | 179.7° |
| C24 | C25 | O26 | H45 | 120.0° | 120.0° |
| C24 | C25 | O26 | H44 | 120.0° | 120.0° |
| C24 | C25 | O26 | C27 | 147.9° | 180.0° |
| C25 | C24 | H43 | H42 | 119.9° | 120.0° |
| C24 | C25 | H45 | H44 | 119.9° | 120.0° |
| O26 | C25 | C24 | H43 | 172.0° | 60.0° |
| O26 | C25 | C24 | H42 | 68.0° | 60.0° |
| O26 | C25 | H45 | H44 | 119.9° | 120.0° |
| C25 | O26 | C27 | H47 | 180.0° | 59.9° |
| C25 | O26 | C27 | H48 | 60.0° | 60.0° |
| C25 | O26 | C27 | H46 | 60.0° | 180.0° |
| C27 | O26 | C25 | H45 | 27.9° | 60.0° |
| C27 | O26 | C25 | H44 | 92.0° | 60.0° |
| O26 | C27 | H47 | H48 | 120.0° | 119.9° |
| O26 | C27 | H47 | H46 | 120.0° | 120.0° |
| O26 | C27 | H48 | H46 | 120.0° | 120.0° |
| H31 | C4 | C1 | H28 | 2.2° | 0.2° |
| H35 | C15 | C16 | H36 | 1.7° | 0.0° |
| H37 | C17 | C16 | H36 | 0.3° | 0.1° |
| H38 | C20 | C21 | H39 | 3.4° | 0.0° |
| H39 | C21 | C22 | H40 | 2.6° | 0.1° |
| H40 | C22 | C23 | H41 | 0.3° | 0.3° |
| H43 | C24 | C25 | H45 | 52.0° | 179.9° |
| H43 | C24 | C25 | H44 | 67.9° | 60.0° |
| H42 | C24 | C25 | H45 | 172.0° | 60.0° |
| H42 | C24 | C25 | H44 | 52.0° | NaN° |
| H28 | C1 | C2 | H29 | 1.2° | 0.6° |
| H29 | C2 | C3 | H30 | 0.5° | 0.5° |
| H47 | C27 | H48 | H46 | 120.0° | 120.0° |
