A1L52
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C2 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| N1 | C5 | sing | 1.39Å | 1.36Å | |
| C5 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C6 | C7 | sing | 1.36Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.40Å | Aromatic |
| C8 | N2 | sing | 1.34Å | 1.39Å | |
| N2 | C9 | doub | 1.32Å | 1.35Å | |
| C9 | C10 | sing | 1.47Å | 1.44Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.47Å | 1.44Å | |
| C16 | O1 | doub | 1.22Å | 1.26Å | |
| C16 | C17 | sing | 1.40Å | 1.42Å | |
| C17 | C18 | doub | 1.37Å | 1.37Å | |
| C18 | O2 | sing | 1.35Å | 1.35Å | |
| O2 | C19 | sing | 1.35Å | 1.37Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C18 | sing | 1.47Å | 1.42Å | |
| C10 | C15 | sing | 1.41Å | 1.42Å | Aromatic |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 111.7° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C1 | C2 | H5 | 108.9° | 109.5° |
| C1 | C2 | H4 | 108.9° | 109.5° |
| C2 | N1 | C3 | 117.1° | 120.0° |
| C2 | N1 | C5 | 122.1° | 120.0° |
| N1 | C2 | H5 | 108.9° | 109.5° |
| N1 | C2 | H4 | 108.9° | 109.4° |
| N1 | C3 | C4 | 111.9° | 109.5° |
| C3 | N1 | C5 | 120.8° | 120.0° |
| N1 | C3 | H6 | 108.9° | 109.5° |
| N1 | C3 | H7 | 108.9° | 109.5° |
| C4 | C3 | H6 | 108.8° | 109.5° |
| C4 | C3 | H7 | 108.9° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.4° |
| C3 | C4 | H10 | 109.5° | 109.5° |
| C3 | C4 | H9 | 109.4° | 109.5° |
| N1 | C5 | C6 | 120.8° | 119.8° |
| N1 | C5 | C20 | 121.0° | 119.8° |
| C5 | C6 | C7 | 121.6° | 120.5° |
| C6 | C5 | C20 | 118.2° | 120.4° |
| C5 | C6 | H11 | 119.2° | 119.8° |
| C6 | C7 | C8 | 120.8° | 120.1° |
| C7 | C6 | H11 | 119.2° | 119.7° |
| C6 | C7 | H12 | 119.6° | 120.0° |
| C7 | C8 | N2 | 121.5° | 119.8° |
| C7 | C8 | C19 | 116.9° | 119.5° |
| C8 | C7 | H12 | 119.6° | 120.0° |
| C8 | N2 | C9 | 117.4° | 120.5° |
| N2 | C8 | C19 | 121.6° | 120.7° |
| N2 | C9 | C10 | 119.7° | 121.0° |
| N2 | C9 | C18 | 121.5° | 119.9° |
| C9 | C10 | C11 | 121.5° | 121.2° |
| C10 | C9 | C18 | 118.8° | 119.1° |
| C9 | C10 | C15 | 119.6° | 118.9° |
| C10 | C11 | C12 | 121.1° | 119.7° |
| C11 | C10 | C15 | 118.9° | 119.8° |
| C10 | C11 | H13 | 119.5° | 120.1° |
| C11 | C12 | C13 | 120.2° | 120.5° |
| C11 | C12 | H14 | 119.9° | 119.8° |
| C12 | C11 | H13 | 119.4° | 120.1° |
| C12 | C13 | C14 | 120.0° | 120.6° |
| C13 | C12 | H14 | 119.9° | 119.8° |
| C12 | C13 | H15 | 120.0° | 119.7° |
| C13 | C14 | C15 | 120.1° | 119.8° |
| C14 | C13 | H15 | 120.0° | 119.7° |
| C13 | C14 | H16 | 119.9° | 120.1° |
| C14 | C15 | C16 | 121.0° | 120.9° |
| C14 | C15 | C10 | 119.6° | 119.5° |
| C15 | C14 | H16 | 119.9° | 120.1° |
| C15 | C16 | O1 | 121.6° | 119.7° |
| C15 | C16 | C17 | 119.8° | 120.6° |
| C16 | C15 | C10 | 119.5° | 119.6° |
| O1 | C16 | C17 | 118.6° | 119.7° |
| C16 | C17 | C18 | 120.1° | 121.4° |
| C16 | C17 | H17 | 119.9° | 119.3° |
| C17 | C18 | O2 | 117.2° | 120.6° |
| C17 | C18 | C9 | 122.3° | 120.3° |
| C18 | C17 | H17 | 120.0° | 119.3° |
| C18 | O2 | C19 | 119.5° | 119.3° |
| O2 | C18 | C9 | 120.5° | 119.1° |
| O2 | C19 | C20 | 117.4° | 119.9° |
| O2 | C19 | C8 | 119.3° | 120.4° |
| C19 | C20 | C5 | 119.3° | 119.9° |
| C20 | C19 | C8 | 123.2° | 119.6° |
| C19 | C20 | H18 | 120.4° | 120.0° |
| C5 | C20 | H18 | 120.4° | 120.0° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H8 | C4 | H10 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H10 | C4 | H9 | 109.4° | 109.5° |
| H5 | C2 | H4 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | H5 | 120.4° | 120.0° |
| C1 | C2 | N1 | H4 | 120.4° | 120.0° |
| C1 | C2 | N1 | C3 | 94.6° | 90.0° |
| C1 | C2 | N1 | C5 | 86.9° | 89.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 119.9° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | H5 | H4 | 119.0° | 120.0° |
| C2 | N1 | C3 | C5 | 178.5° | 180.0° |
| C2 | N1 | C3 | C4 | 85.1° | 90.1° |
| C2 | N1 | C5 | C6 | 166.6° | 0.1° |
| C2 | N1 | C5 | C20 | 14.4° | 179.9° |
| N1 | C2 | C1 | H2 | 180.0° | 60.1° |
| N1 | C2 | C1 | H3 | 60.0° | 60.0° |
| N1 | C2 | C1 | H1 | 60.0° | 180.0° |
| C2 | N1 | C3 | H6 | 35.2° | 30.0° |
| C2 | N1 | C3 | H7 | 154.5° | 150.0° |
| N1 | C2 | H5 | H4 | 118.9° | 120.0° |
| N1 | C3 | C4 | H6 | 120.4° | 120.0° |
| N1 | C3 | C4 | H7 | 120.3° | 120.0° |
| C3 | N1 | C5 | C6 | 11.9° | 180.0° |
| C3 | N1 | C5 | C20 | 167.1° | 0.0° |
| N1 | C3 | H6 | H7 | 118.9° | 120.0° |
| N1 | C3 | C4 | H8 | 180.0° | 60.0° |
| N1 | C3 | C4 | H10 | 60.0° | 60.0° |
| N1 | C3 | C4 | H9 | 60.0° | 180.0° |
| C3 | N1 | C2 | H5 | 145.0° | 30.0° |
| C3 | N1 | C2 | H4 | 25.7° | 150.0° |
| C4 | C3 | N1 | C5 | 93.4° | 90.0° |
| C4 | C3 | H6 | H7 | 118.9° | 120.0° |
| C3 | C4 | H8 | H10 | 120.0° | 120.0° |
| C3 | C4 | H8 | H9 | 120.0° | 120.0° |
| C3 | C4 | H10 | H9 | 120.0° | 120.0° |
| N1 | C5 | C6 | C20 | 179.0° | 180.0° |
| N1 | C5 | C6 | C7 | 179.8° | 180.0° |
| N1 | C5 | C20 | C19 | 177.4° | 180.0° |
| C5 | N1 | C3 | H6 | 146.3° | 150.0° |
| C5 | N1 | C3 | H7 | 27.0° | 30.0° |
| N1 | C5 | C6 | H11 | 0.2° | 0.0° |
| N1 | C5 | C20 | H18 | 2.6° | 0.0° |
| C5 | N1 | C2 | H5 | 33.5° | 150.0° |
| C5 | N1 | C2 | H4 | 152.8° | 30.0° |
| C5 | C6 | C7 | H11 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.9° | 0.0° |
| C6 | C5 | C20 | C19 | 1.6° | 0.0° |
| C5 | C6 | C7 | H12 | 178.1° | 180.0° |
| C6 | C5 | C20 | H18 | 178.4° | 180.0° |
| C6 | C7 | C8 | H12 | 180.0° | 180.0° |
| C6 | C7 | C8 | N2 | 178.9° | 180.0° |
| C7 | C6 | C5 | C20 | 0.8° | 0.0° |
| C6 | C7 | C8 | C19 | 0.4° | 0.0° |
| C7 | C8 | N2 | C19 | 179.3° | 179.9° |
| C7 | C8 | N2 | C9 | 179.5° | 180.0° |
| C7 | C8 | C19 | O2 | 178.1° | 180.0° |
| C7 | C8 | C19 | C20 | 2.1° | 0.0° |
| C8 | C7 | C6 | H11 | 178.1° | 180.0° |
| C8 | N2 | C9 | C10 | 179.7° | 180.0° |
| N2 | C8 | C19 | O2 | 2.5° | 0.1° |
| N2 | C8 | C19 | C20 | 178.6° | 180.0° |
| C8 | N2 | C9 | C18 | 0.3° | 0.1° |
| N2 | C8 | C7 | H12 | 1.1° | 0.0° |
| N2 | C9 | C10 | C18 | 179.4° | 180.0° |
| N2 | C9 | C10 | C11 | 1.1° | 0.1° |
| N2 | C9 | C18 | C17 | 177.7° | 180.0° |
| N2 | C9 | C18 | O2 | 1.5° | 0.1° |
| C9 | N2 | C8 | C19 | 0.2° | 0.1° |
| N2 | C9 | C10 | C15 | 178.3° | 180.0° |
| C9 | C10 | C11 | C15 | 179.4° | 180.0° |
| C9 | C10 | C11 | C12 | 179.6° | 180.0° |
| C9 | C10 | C15 | C14 | 180.0° | 180.0° |
| C9 | C10 | C15 | C16 | 1.3° | 0.0° |
| C10 | C9 | C18 | C17 | 2.8° | 0.0° |
| C10 | C9 | C18 | O2 | 177.9° | 180.0° |
| C9 | C10 | C11 | H13 | 0.4° | 0.0° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.0° | 0.0° |
| C11 | C10 | C15 | C14 | 0.5° | 0.0° |
| C11 | C10 | C15 | C16 | 179.2° | 179.9° |
| C11 | C10 | C9 | C18 | 178.3° | 180.0° |
| C10 | C11 | C12 | H14 | 179.1° | 180.0° |
| C11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.0° |
| C12 | C11 | C10 | C15 | 1.0° | 0.0° |
| C11 | C12 | C13 | H15 | 179.5° | 180.0° |
| C12 | C13 | C14 | H15 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H16 | 179.9° | 180.0° |
| C13 | C12 | C11 | H13 | 179.0° | 180.0° |
| C13 | C14 | C15 | H16 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 178.8° | 180.0° |
| C13 | C14 | C15 | C10 | 0.1° | 0.0° |
| C14 | C13 | C12 | H14 | 179.5° | 180.0° |
| C14 | C15 | C16 | C10 | 178.7° | 179.9° |
| C14 | C15 | C16 | O1 | 2.8° | 0.1° |
| C14 | C15 | C16 | C17 | 179.5° | 180.0° |
| C15 | C14 | C13 | H15 | 179.9° | 180.0° |
| C15 | C16 | O1 | C17 | 177.7° | 179.9° |
| C15 | C16 | C17 | C18 | 1.3° | 0.1° |
| C16 | C15 | C14 | H16 | 1.2° | 0.1° |
| C15 | C16 | C17 | H17 | 178.6° | 180.0° |
| O1 | C16 | C17 | C18 | 179.1° | 180.0° |
| O1 | C16 | C15 | C10 | 178.6° | 180.0° |
| O1 | C16 | C17 | H17 | 0.9° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | O2 | 178.3° | 179.9° |
| C16 | C17 | C18 | C9 | 2.4° | 0.1° |
| C17 | C16 | C15 | C10 | 0.9° | 0.1° |
| C17 | C18 | O2 | C9 | 179.3° | 180.0° |
| C17 | C18 | O2 | C19 | 175.4° | 180.0° |
| C18 | O2 | C19 | C20 | 179.4° | 180.0° |
| C18 | O2 | C19 | C8 | 4.3° | 0.1° |
| O2 | C18 | C17 | H17 | 1.7° | 0.0° |
| O2 | C19 | C20 | C8 | 176.1° | 180.0° |
| O2 | C19 | C20 | C5 | 179.3° | 180.0° |
| C19 | O2 | C18 | C9 | 3.9° | 0.1° |
| O2 | C19 | C20 | H18 | 0.7° | 0.0° |
| C19 | C20 | C5 | H18 | 180.0° | 180.0° |
| C5 | C20 | C19 | C8 | 3.2° | 0.0° |
| C20 | C5 | C6 | H11 | 179.2° | 180.0° |
| C19 | C8 | C7 | H12 | 179.6° | 180.0° |
| C8 | C19 | C20 | H18 | 176.8° | 180.0° |
| C18 | C9 | C10 | C15 | 2.3° | 0.0° |
| C9 | C18 | C17 | H17 | 177.6° | 180.0° |
| C10 | C15 | C14 | H16 | 179.9° | 180.0° |
| C15 | C10 | C11 | H13 | 179.0° | 180.0° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H2 | C1 | C2 | H5 | 59.6° | 60.0° |
| H2 | C1 | C2 | H4 | 59.7° | 180.0° |
| H3 | C1 | C2 | H5 | 60.4° | 180.0° |
| H3 | C1 | C2 | H4 | 179.7° | 60.0° |
| H1 | C1 | C2 | H5 | 179.6° | 60.0° |
| H1 | C1 | C2 | H4 | 60.3° | 60.0° |
| H6 | C3 | C4 | H8 | 59.6° | 60.0° |
| H6 | C3 | C4 | H10 | 179.7° | 180.0° |
| H6 | C3 | C4 | H9 | 60.4° | 59.9° |
| H7 | C3 | C4 | H8 | 59.7° | 180.0° |
| H7 | C3 | C4 | H10 | 60.4° | 60.0° |
| H7 | C3 | C4 | H9 | 179.7° | 60.0° |
| H8 | C4 | H10 | H9 | 120.0° | 120.0° |
| H11 | C6 | C7 | H12 | 1.9° | 0.0° |
| H14 | C12 | C13 | H15 | 0.5° | 0.0° |
| H14 | C12 | C11 | H13 | 1.0° | 0.0° |
| H15 | C13 | C14 | H16 | 0.1° | 0.0° |
