A1AOO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.37Å | 1.40Å | Aromatic |
| N1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C2 | C8 | sing | 1.47Å | 1.47Å | |
| C3 | C7 | sing | 1.42Å | 1.42Å | Aromatic |
| C4 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C14 | doub | 1.36Å | 1.38Å | Aromatic |
| C6 | C9 | sing | 1.41Å | 1.45Å | Aromatic |
| C7 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | O13 | sing | 1.35Å | 1.33Å | |
| C8 | O10 | doub | 1.22Å | 1.25Å | |
| C9 | C12 | doub | 1.42Å | 1.44Å | Aromatic |
| C9 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C11 | C19 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C22 | sing | 1.51Å | 1.51Å | |
| C12 | C21 | sing | 1.41Å | 1.42Å | Aromatic |
| C12 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C24 | doub | 1.36Å | 1.38Å | Aromatic |
| C17 | C21 | doub | 1.36Å | 1.36Å | Aromatic |
| C18 | C20 | doub | 1.36Å | 1.36Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H27 | sing | 1.09Å | 1.10Å | |
| C4 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H30 | sing | 1.08Å | 1.08Å | |
| C17 | H32 | sing | 1.08Å | 1.08Å | |
| C20 | H35 | sing | 1.08Å | 1.08Å | |
| C21 | H36 | sing | 1.08Å | 1.08Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.08Å | 1.08Å | |
| C3 | H25 | sing | 1.08Å | 1.08Å | |
| O13 | H28 | sing | 0.97Å | 0.95Å | |
| C14 | H29 | sing | 1.08Å | 1.08Å | |
| C16 | H31 | sing | 1.08Å | 1.08Å | |
| C18 | H33 | sing | 1.08Å | 1.08Å | |
| C19 | H34 | sing | 1.08Å | 1.08Å | |
| C23 | H40 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N1 | C5 | 124.1° | 125.6° |
| C4 | N1 | C2 | 128.1° | 125.6° |
| N1 | C4 | C6 | 114.4° | 109.5° |
| N1 | C4 | H27 | 108.2° | 109.4° |
| N1 | C4 | H26 | 108.3° | 109.5° |
| C5 | N1 | C2 | 107.8° | 108.8° |
| N1 | C5 | C7 | 107.6° | 107.4° |
| N1 | C5 | C15 | 130.9° | 133.2° |
| N1 | C2 | C3 | 109.3° | 109.1° |
| N1 | C2 | C8 | 126.3° | 125.4° |
| C3 | C2 | C8 | 124.0° | 125.4° |
| C2 | C3 | C7 | 108.1° | 107.7° |
| C2 | C3 | H25 | 126.0° | 126.1° |
| C2 | C8 | O13 | 115.4° | 120.0° |
| C2 | C8 | O10 | 122.6° | 120.0° |
| C3 | C7 | C5 | 107.2° | 107.0° |
| C3 | C7 | C16 | 134.1° | 133.3° |
| C7 | C3 | H25 | 125.9° | 126.2° |
| C4 | C6 | C14 | 115.5° | 120.1° |
| C4 | C6 | C9 | 125.3° | 120.2° |
| C6 | C4 | H27 | 108.2° | 109.5° |
| C6 | C4 | H26 | 108.2° | 109.5° |
| C7 | C5 | C15 | 121.5° | 119.4° |
| C5 | C7 | C16 | 118.8° | 119.7° |
| C5 | C15 | C23 | 118.6° | 119.8° |
| C5 | C15 | H30 | 120.7° | 120.1° |
| C14 | C6 | C9 | 119.1° | 119.7° |
| C6 | C14 | C17 | 122.1° | 121.0° |
| C6 | C14 | H29 | 119.0° | 119.5° |
| C6 | C9 | C12 | 117.1° | 119.3° |
| C6 | C9 | C11 | 125.5° | 121.3° |
| C7 | C16 | C24 | 119.9° | 119.8° |
| C7 | C16 | H31 | 120.1° | 120.1° |
| O13 | C8 | O10 | 122.0° | 120.0° |
| C8 | O13 | H28 | 109.5° | 117.0° |
| C12 | C9 | C11 | 117.4° | 119.4° |
| C9 | C12 | C21 | 120.0° | 119.4° |
| C9 | C12 | C20 | 120.3° | 119.3° |
| C9 | C11 | C19 | 118.9° | 119.7° |
| C9 | C11 | C22 | 125.4° | 120.2° |
| C19 | C11 | C22 | 115.7° | 120.1° |
| C11 | C19 | C18 | 122.6° | 120.9° |
| C11 | C19 | H34 | 118.7° | 119.6° |
| C11 | C22 | H38 | 109.5° | 109.5° |
| C11 | C22 | H37 | 109.5° | 109.4° |
| C11 | C22 | H39 | 109.4° | 109.5° |
| C21 | C12 | C20 | 119.8° | 121.3° |
| C12 | C21 | C17 | 120.7° | 119.6° |
| C12 | C21 | H36 | 119.6° | 120.2° |
| C12 | C20 | C18 | 120.7° | 119.7° |
| C12 | C20 | H35 | 119.7° | 120.2° |
| C14 | C17 | C21 | 120.8° | 121.0° |
| C14 | C17 | H32 | 119.6° | 119.5° |
| C17 | C14 | H29 | 119.0° | 119.5° |
| C15 | C23 | C24 | 120.7° | 120.6° |
| C23 | C15 | H30 | 120.7° | 120.1° |
| C15 | C23 | H40 | 119.6° | 119.7° |
| C16 | C24 | C23 | 120.5° | 120.6° |
| C16 | C24 | H41 | 119.7° | 119.7° |
| C24 | C16 | H31 | 120.1° | 120.1° |
| C21 | C17 | H32 | 119.6° | 119.5° |
| C17 | C21 | H36 | 119.7° | 120.2° |
| C20 | C18 | C19 | 120.2° | 121.0° |
| C18 | C20 | H35 | 119.7° | 120.2° |
| C20 | C18 | H33 | 119.9° | 119.5° |
| C19 | C18 | H33 | 119.9° | 119.5° |
| C18 | C19 | H34 | 118.7° | 119.5° |
| C23 | C24 | H41 | 119.8° | 119.7° |
| C24 | C23 | H40 | 119.6° | 119.7° |
| H27 | C4 | H26 | 109.4° | 109.5° |
| H38 | C22 | H37 | 109.5° | 109.5° |
| H38 | C22 | H39 | 109.5° | 109.5° |
| H37 | C22 | H39 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N1 | C5 | C2 | 177.3° | 179.8° |
| C4 | N1 | C2 | C3 | 176.0° | 179.8° |
| C4 | N1 | C2 | C8 | 3.4° | 0.0° |
| N1 | C4 | C6 | H27 | 120.7° | 120.0° |
| N1 | C4 | C6 | H26 | 120.8° | 120.0° |
| C4 | N1 | C5 | C7 | 177.4° | 180.0° |
| C4 | N1 | C5 | C15 | 3.7° | 0.1° |
| N1 | C4 | C6 | C14 | 6.7° | 8.0° |
| N1 | C4 | C6 | C9 | 169.6° | 171.8° |
| N1 | C4 | H27 | H26 | 117.8° | 120.0° |
| C5 | N1 | C2 | C3 | 1.2° | 0.4° |
| C5 | N1 | C2 | C8 | 173.8° | 179.8° |
| N1 | C5 | C7 | C3 | 1.3° | 0.0° |
| C5 | N1 | C4 | C6 | 94.4° | 92.9° |
| N1 | C5 | C7 | C15 | 179.0° | 180.0° |
| N1 | C5 | C7 | C16 | 179.5° | 180.0° |
| N1 | C5 | C15 | C23 | 178.1° | 180.0° |
| C5 | N1 | C4 | H27 | 26.3° | 147.2° |
| C5 | N1 | C4 | H26 | 144.9° | 27.2° |
| N1 | C5 | C15 | H30 | 1.9° | 0.1° |
| N1 | C2 | C3 | C8 | 172.8° | 179.8° |
| N1 | C2 | C3 | C7 | 2.0° | 0.4° |
| C2 | N1 | C4 | C6 | 82.4° | 87.4° |
| C2 | N1 | C5 | C7 | 0.1° | 0.2° |
| C2 | N1 | C5 | C15 | 178.9° | 179.7° |
| N1 | C2 | C8 | O13 | 32.2° | 4.3° |
| N1 | C2 | C8 | O10 | 145.6° | 175.7° |
| C2 | N1 | C4 | H27 | 156.9° | 32.6° |
| C2 | N1 | C4 | H26 | 38.4° | 152.6° |
| N1 | C2 | C3 | H25 | 178.0° | 180.0° |
| C2 | C3 | C7 | H25 | 180.0° | 179.6° |
| C2 | C3 | C7 | C5 | 2.0° | 0.3° |
| C2 | C3 | C7 | C16 | 178.9° | 179.7° |
| C3 | C2 | C8 | O13 | 156.2° | 175.9° |
| C3 | C2 | C8 | O10 | 26.0° | 4.1° |
| C8 | C2 | C3 | C7 | 174.8° | 179.8° |
| C2 | C8 | O13 | O10 | 177.8° | 180.0° |
| C8 | C2 | C3 | H25 | 5.2° | 0.2° |
| C2 | C8 | O13 | H28 | 177.8° | 175.0° |
| C3 | C7 | C5 | C16 | 179.2° | 180.0° |
| C3 | C7 | C5 | C15 | 179.7° | 180.0° |
| C3 | C7 | C16 | C24 | 179.8° | 180.0° |
| C3 | C7 | C16 | H31 | 0.2° | 0.0° |
| C4 | C6 | C14 | C9 | 176.5° | 179.7° |
| C4 | C6 | C9 | C12 | 179.8° | 180.0° |
| C4 | C6 | C9 | C11 | 1.8° | 0.1° |
| C4 | C6 | C14 | C17 | 178.9° | 180.0° |
| C6 | C4 | H27 | H26 | 117.7° | 120.0° |
| C4 | C6 | C14 | H29 | 1.1° | 0.0° |
| C7 | C5 | C15 | C23 | 0.6° | 0.1° |
| C5 | C7 | C16 | C24 | 1.2° | 0.0° |
| C7 | C5 | C15 | H30 | 179.4° | 180.0° |
| C5 | C7 | C3 | H25 | 178.0° | 179.8° |
| C5 | C7 | C16 | H31 | 178.8° | 180.0° |
| C15 | C5 | C7 | C16 | 0.5° | 0.0° |
| C5 | C15 | C23 | H30 | 180.0° | 179.9° |
| C5 | C15 | C23 | C24 | 1.1° | 0.1° |
| C5 | C15 | C23 | H40 | 178.9° | 180.0° |
| C14 | C6 | C9 | C12 | 4.0° | 0.2° |
| C14 | C6 | C9 | C11 | 178.0° | 179.7° |
| C6 | C14 | C17 | H29 | 180.0° | 179.9° |
| C6 | C14 | C17 | C21 | 1.9° | 0.1° |
| C14 | C6 | C4 | H27 | 127.4° | 112.0° |
| C14 | C6 | C4 | H26 | 114.0° | 128.0° |
| C6 | C14 | C17 | H32 | 178.0° | 179.7° |
| C6 | C9 | C12 | C11 | 178.2° | 179.9° |
| C6 | C9 | C11 | C19 | 179.4° | 180.0° |
| C6 | C9 | C11 | C22 | 0.5° | 0.1° |
| C6 | C9 | C12 | C21 | 1.0° | 0.1° |
| C6 | C9 | C12 | C20 | 179.1° | 180.0° |
| C9 | C6 | C14 | C17 | 4.6° | 0.2° |
| C9 | C6 | C4 | H27 | 48.8° | 68.3° |
| C9 | C6 | C4 | H26 | 69.7° | 51.8° |
| C9 | C6 | C14 | H29 | 175.4° | 179.7° |
| C7 | C16 | C24 | H31 | 180.0° | 179.9° |
| C7 | C16 | C24 | C23 | 0.7° | 0.0° |
| C7 | C16 | C24 | H41 | 179.2° | 179.9° |
| C16 | C7 | C3 | H25 | 1.1° | 0.1° |
| O10 | C8 | O13 | H28 | 0.0° | 5.1° |
| C12 | C9 | C11 | C19 | 2.6° | 0.1° |
| C12 | C9 | C11 | C22 | 177.5° | 180.0° |
| C9 | C12 | C21 | C20 | 179.9° | 179.9° |
| C9 | C12 | C21 | C17 | 1.7° | 0.4° |
| C9 | C12 | C20 | C18 | 1.1° | 0.0° |
| C9 | C12 | C20 | H35 | 178.9° | 180.0° |
| C9 | C12 | C21 | H36 | 178.4° | 179.6° |
| C9 | C11 | C19 | C22 | 179.9° | 180.0° |
| C11 | C9 | C12 | C21 | 179.2° | 180.0° |
| C11 | C9 | C12 | C20 | 0.9° | 0.1° |
| C9 | C11 | C19 | C18 | 2.3° | 0.0° |
| C9 | C11 | C22 | H38 | 90.1° | 73.5° |
| C9 | C11 | C22 | H37 | 149.9° | 166.4° |
| C9 | C11 | C22 | H39 | 29.9° | 46.4° |
| C9 | C11 | C19 | H34 | 177.7° | 180.0° |
| C11 | C19 | C18 | C20 | 0.2° | 0.0° |
| C11 | C19 | C18 | H34 | 180.0° | 180.0° |
| C19 | C11 | C22 | H38 | 90.0° | 106.5° |
| C19 | C11 | C22 | H37 | 30.0° | 13.5° |
| C19 | C11 | C22 | H39 | 150.0° | 133.5° |
| C11 | C19 | C18 | H33 | 179.8° | 180.0° |
| C22 | C11 | C19 | C18 | 177.8° | 180.0° |
| C11 | C22 | H38 | H37 | 120.0° | 120.0° |
| C11 | C22 | H38 | H39 | 120.0° | 120.0° |
| C11 | C22 | H37 | H39 | 120.0° | 120.0° |
| C22 | C11 | C19 | H34 | 2.2° | 0.0° |
| C12 | C21 | C17 | C14 | 1.3° | 0.4° |
| C12 | C21 | C17 | H36 | 180.0° | 179.9° |
| C21 | C12 | C20 | C18 | 178.8° | 180.0° |
| C12 | C21 | C17 | H32 | 178.7° | 180.0° |
| C21 | C12 | C20 | H35 | 1.2° | 0.1° |
| C20 | C12 | C21 | C17 | 178.2° | 179.6° |
| C12 | C20 | C18 | H35 | 180.0° | 180.0° |
| C12 | C20 | C18 | C19 | 1.5° | 0.0° |
| C20 | C12 | C21 | H36 | 1.8° | 0.3° |
| C12 | C20 | C18 | H33 | 178.5° | 180.0° |
| C14 | C17 | C21 | H32 | 180.0° | 179.6° |
| C14 | C17 | C21 | H36 | 178.7° | 179.6° |
| C15 | C23 | C24 | C16 | 0.4° | 0.0° |
| C15 | C23 | C24 | H40 | 180.0° | 179.9° |
| C15 | C23 | C24 | H41 | 179.6° | 180.0° |
| C16 | C24 | C23 | H41 | 180.0° | 180.0° |
| C16 | C24 | C23 | H40 | 179.5° | 180.0° |
| C21 | C17 | C14 | H29 | 178.1° | 180.0° |
| C20 | C18 | C19 | H33 | 180.0° | 180.0° |
| C20 | C18 | C19 | H34 | 179.8° | 180.0° |
| C19 | C18 | C20 | H35 | 178.5° | 179.9° |
| C24 | C23 | C15 | H30 | 178.9° | 180.0° |
| C23 | C24 | C16 | H31 | 179.2° | 180.0° |
| H30 | C15 | C23 | H40 | 1.1° | 0.0° |
| H32 | C17 | C21 | H36 | 1.2° | 0.0° |
| H32 | C17 | C14 | H29 | 1.9° | 0.4° |
| H35 | C20 | C18 | H33 | 1.5° | 0.1° |
| H38 | C22 | H37 | H39 | 120.0° | 120.0° |
| H41 | C24 | C16 | H31 | 0.8° | 0.0° |
| H41 | C24 | C23 | H40 | 0.4° | 0.1° |
| H33 | C18 | C19 | H34 | 0.2° | 0.0° |
