A1CH3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| N15 | C14 | trip | 1.14Å | 1.13Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C10 | sing | 1.43Å | 1.53Å | |
| C20 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.52Å | |
| C10 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.54Å | |
| C6 | C24 | sing | 1.53Å | 1.53Å | |
| C6 | N2 | sing | 1.47Å | 1.52Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C24 | O25 | sing | 1.43Å | 1.40Å | |
| C3 | N2 | sing | 1.35Å | 1.37Å | Aromatic |
| C3 | N4 | doub | 1.31Å | 1.36Å | Aromatic |
| N2 | C1 | sing | 1.37Å | 1.31Å | Aromatic |
| C23 | C22 | sing | 1.53Å | 1.51Å | |
| N4 | C5 | sing | 1.34Å | 1.35Å | Aromatic |
| C22 | C21 | sing | 1.53Å | 1.51Å | |
| C1 | C5 | doub | 1.34Å | 1.39Å | Aromatic |
| C1 | C21 | sing | 1.51Å | 1.55Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| O25 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | C19 | 120.0° | 120.2° |
| C18 | C17 | C16 | 120.2° | 120.1° |
| C18 | C17 | H4 | 119.9° | 120.0° |
| C17 | C18 | H5 | 120.0° | 119.8° |
| C18 | C19 | C20 | 120.0° | 120.1° |
| C19 | C18 | H5 | 120.0° | 119.9° |
| C18 | C19 | H6 | 120.0° | 119.9° |
| C17 | C16 | C13 | 119.6° | 119.9° |
| C17 | C16 | H3 | 120.2° | 120.0° |
| C16 | C17 | H4 | 119.9° | 119.9° |
| N15 | C14 | C10 | 178.8° | 180.0° |
| C19 | C20 | C13 | 119.9° | 119.8° |
| C20 | C19 | H6 | 120.0° | 119.9° |
| C19 | C20 | H7 | 120.1° | 120.1° |
| C16 | C13 | C20 | 120.3° | 119.8° |
| C16 | C13 | C12 | 119.7° | 120.1° |
| C13 | C16 | H3 | 120.2° | 120.1° |
| C14 | C10 | C11 | 118.7° | 120.1° |
| C14 | C10 | C9 | 121.8° | 120.1° |
| C20 | C13 | C12 | 119.9° | 120.1° |
| C13 | C20 | H7 | 120.1° | 120.0° |
| C10 | C11 | C12 | 120.7° | 119.7° |
| C11 | C10 | C9 | 119.6° | 119.8° |
| C10 | C11 | H2 | 119.7° | 120.1° |
| C11 | C12 | C13 | 116.8° | 120.0° |
| C11 | C12 | C7 | 120.6° | 119.9° |
| C12 | C11 | H2 | 119.6° | 120.1° |
| C13 | C12 | C7 | 122.6° | 120.0° |
| C10 | C9 | C8 | 120.0° | 120.1° |
| C10 | C9 | H18 | 120.0° | 119.9° |
| C12 | C7 | C8 | 118.5° | 120.2° |
| C12 | C7 | C6 | 119.4° | 120.0° |
| C9 | C8 | C7 | 120.7° | 120.3° |
| C9 | C8 | H17 | 119.7° | 119.9° |
| C8 | C9 | H18 | 120.0° | 120.0° |
| C8 | C7 | C6 | 122.1° | 119.9° |
| C7 | C8 | H17 | 119.7° | 119.9° |
| C7 | C6 | C24 | 114.9° | 109.5° |
| C7 | C6 | N2 | 104.4° | 109.5° |
| C7 | C6 | H16 | 107.0° | 109.5° |
| C24 | C6 | N2 | 115.6° | 109.4° |
| C6 | C24 | C23 | 116.4° | 109.9° |
| C6 | C24 | O25 | 109.6° | 109.4° |
| C6 | C24 | H14 | 105.9° | 109.3° |
| C24 | C6 | H16 | 107.1° | 109.5° |
| C6 | N2 | C3 | 113.2° | 126.8° |
| C6 | N2 | C1 | 133.8° | 126.0° |
| N2 | C6 | H16 | 107.3° | 109.4° |
| C23 | C24 | O25 | 111.0° | 109.4° |
| C24 | C23 | C22 | 117.8° | 110.6° |
| C24 | C23 | H12 | 107.3° | 109.3° |
| C24 | C23 | H13 | 107.3° | 109.2° |
| C23 | C24 | H14 | 106.0° | 109.4° |
| O25 | C24 | H14 | 107.4° | 109.4° |
| C24 | O25 | H19 | 109.5° | 114.1° |
| N2 | C3 | N4 | 104.4° | 108.7° |
| C3 | N2 | C1 | 113.0° | 107.1° |
| N2 | C3 | H1 | 127.8° | 125.7° |
| C3 | N4 | C5 | 109.4° | 109.3° |
| N4 | C3 | H1 | 127.8° | 125.7° |
| N2 | C1 | C5 | 105.0° | 107.1° |
| N2 | C1 | C21 | 122.2° | 125.6° |
| C23 | C22 | C21 | 114.5° | 109.5° |
| C23 | C22 | H10 | 108.2° | 109.4° |
| C23 | C22 | H11 | 108.2° | 109.4° |
| C22 | C23 | H12 | 107.4° | 109.3° |
| C22 | C23 | H13 | 107.3° | 109.2° |
| N4 | C5 | C1 | 108.2° | 107.8° |
| N4 | C5 | H15 | 125.9° | 126.1° |
| C22 | C21 | C1 | 109.9° | 109.1° |
| C22 | C21 | H8 | 109.4° | 109.5° |
| C22 | C21 | H9 | 109.4° | 109.6° |
| C21 | C22 | H10 | 108.2° | 109.5° |
| C21 | C22 | H11 | 108.2° | 109.5° |
| C5 | C1 | C21 | 132.8° | 127.3° |
| C1 | C5 | H15 | 125.9° | 126.1° |
| C1 | C21 | H8 | 109.3° | 109.6° |
| C1 | C21 | H9 | 109.3° | 109.6° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | C19 | H5 | 180.0° | 180.0° |
| C18 | C17 | C16 | H4 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.2° | 0.3° |
| C18 | C17 | C16 | C13 | 0.5° | 0.1° |
| C18 | C17 | C16 | H3 | 179.5° | 179.9° |
| C17 | C18 | C19 | H6 | 179.8° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.1° |
| C18 | C19 | C20 | H6 | 180.0° | 179.7° |
| C18 | C19 | C20 | C13 | 0.7° | 0.6° |
| C19 | C18 | C17 | H4 | 179.9° | 179.9° |
| C18 | C19 | C20 | H7 | 179.3° | 180.0° |
| C17 | C16 | C13 | H3 | 180.0° | 180.0° |
| C17 | C16 | C13 | C20 | 1.0° | 0.2° |
| C17 | C16 | C13 | C12 | 179.4° | 180.0° |
| C16 | C17 | C18 | H5 | 179.9° | 180.0° |
| N15 | C14 | C10 | C11 | 5.1° | 23.0° |
| N15 | C14 | C10 | C9 | 174.8° | 157.0° |
| C19 | C20 | C13 | C16 | 1.1° | 0.6° |
| C19 | C20 | C13 | H7 | 180.0° | 179.4° |
| C19 | C20 | C13 | C12 | 179.5° | 179.7° |
| C20 | C19 | C18 | H5 | 179.8° | 179.7° |
| C16 | C13 | C20 | C12 | 178.4° | 179.8° |
| C16 | C13 | C12 | C11 | 77.8° | 84.6° |
| C16 | C13 | C12 | C7 | 101.7° | 95.4° |
| C13 | C16 | C17 | H4 | 179.5° | 180.0° |
| C16 | C13 | C20 | H7 | 178.9° | 180.0° |
| C14 | C10 | C11 | C9 | 179.9° | 180.0° |
| C14 | C10 | C11 | C12 | 179.9° | 180.0° |
| C14 | C10 | C9 | C8 | 179.5° | 179.9° |
| C14 | C10 | C11 | H2 | 0.1° | 0.2° |
| C14 | C10 | C9 | H18 | 0.5° | 0.0° |
| C20 | C13 | C12 | C11 | 100.6° | 95.2° |
| C20 | C13 | C12 | C7 | 79.9° | 84.8° |
| C20 | C13 | C16 | H3 | 179.0° | 179.8° |
| C13 | C20 | C19 | H6 | 179.3° | 179.7° |
| C10 | C11 | C12 | H2 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 179.8° | 180.0° |
| C10 | C11 | C12 | C7 | 0.7° | 0.0° |
| C11 | C10 | C9 | C8 | 0.6° | 0.0° |
| C11 | C10 | C9 | H18 | 179.4° | 180.0° |
| C11 | C12 | C13 | C7 | 179.5° | 180.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.0° |
| C11 | C12 | C7 | C8 | 1.5° | 0.0° |
| C11 | C12 | C7 | C6 | 179.4° | 180.0° |
| C13 | C12 | C7 | C8 | 179.0° | 180.0° |
| C13 | C12 | C7 | C6 | 1.1° | 0.1° |
| C13 | C12 | C11 | H2 | 0.2° | 0.3° |
| C12 | C13 | C16 | H3 | 0.6° | 0.0° |
| C12 | C13 | C20 | H7 | 0.5° | 0.3° |
| C10 | C9 | C8 | H18 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 1.5° | 0.0° |
| C9 | C10 | C11 | H2 | 179.8° | 179.7° |
| C10 | C9 | C8 | H17 | 178.5° | 180.0° |
| C12 | C7 | C8 | C9 | 1.9° | 0.0° |
| C12 | C7 | C8 | C6 | 177.8° | 180.0° |
| C12 | C7 | C6 | C24 | 104.5° | 149.7° |
| C12 | C7 | C6 | N2 | 127.8° | 29.7° |
| C7 | C12 | C11 | H2 | 179.3° | 179.7° |
| C12 | C7 | C6 | H16 | 14.3° | 90.2° |
| C12 | C7 | C8 | H17 | 178.0° | 180.0° |
| C9 | C8 | C7 | H17 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 179.8° | 180.0° |
| C8 | C7 | C6 | C24 | 73.3° | 30.3° |
| C8 | C7 | C6 | N2 | 54.4° | 150.2° |
| C8 | C7 | C6 | H16 | 167.9° | 89.8° |
| C7 | C8 | C9 | H18 | 178.5° | 180.0° |
| C7 | C6 | C24 | N2 | 121.8° | 120.0° |
| C7 | C6 | C24 | H16 | 118.7° | 120.1° |
| C7 | C6 | N2 | H16 | 113.3° | 120.0° |
| C7 | C6 | C24 | C23 | 175.6° | 30.7° |
| C7 | C6 | C24 | O25 | 57.5° | 89.4° |
| C7 | C6 | N2 | C3 | 42.2° | 87.1° |
| C7 | C6 | N2 | C1 | 140.2° | 92.0° |
| C7 | C6 | C24 | H14 | 58.1° | 150.8° |
| C6 | C7 | C8 | H17 | 0.2° | 0.1° |
| C24 | C6 | N2 | H16 | 119.4° | 119.9° |
| C6 | C24 | C23 | O25 | 126.2° | 120.1° |
| C6 | C24 | C23 | H14 | 117.4° | 120.1° |
| C6 | C24 | O25 | H14 | 114.6° | 119.7° |
| C24 | C6 | N2 | C3 | 169.5° | 152.9° |
| C24 | C6 | N2 | C1 | 12.9° | 28.1° |
| C6 | C24 | C23 | C22 | 49.5° | 61.7° |
| C6 | C24 | C23 | H12 | 71.7° | 58.6° |
| C6 | C24 | C23 | H13 | 170.7° | 178.0° |
| C6 | C24 | O25 | H19 | 180.0° | 179.6° |
| N2 | C6 | C24 | C23 | 62.6° | 89.4° |
| N2 | C6 | C24 | O25 | 64.3° | 150.5° |
| C6 | N2 | C3 | C1 | 178.1° | 179.2° |
| C6 | N2 | C3 | N4 | 179.7° | 178.4° |
| C6 | N2 | C1 | C5 | 178.9° | 178.5° |
| C6 | N2 | C1 | C21 | 1.1° | 1.8° |
| C6 | N2 | C3 | H1 | 0.3° | 1.5° |
| N2 | C6 | C24 | H14 | 179.9° | 30.8° |
| C23 | C24 | O25 | H14 | 115.5° | 119.9° |
| C24 | C23 | C22 | H12 | 121.2° | 120.3° |
| C24 | C23 | C22 | H13 | 121.2° | 120.3° |
| C24 | C23 | C22 | C21 | 31.6° | 33.4° |
| C24 | C23 | C22 | H10 | 89.1° | 86.5° |
| C24 | C23 | C22 | H11 | 152.4° | 153.5° |
| C24 | C23 | H12 | H13 | 116.2° | 119.4° |
| C23 | C24 | C6 | H16 | 56.9° | 150.7° |
| C23 | C24 | O25 | H19 | 50.1° | 60.0° |
| O25 | C24 | C23 | C22 | 76.7° | 178.1° |
| O25 | C24 | C23 | H12 | 162.1° | 61.5° |
| O25 | C24 | C23 | H13 | 44.5° | 57.9° |
| O25 | C24 | C6 | H16 | 176.2° | 30.6° |
| N2 | C3 | N4 | H1 | 180.0° | 179.9° |
| N2 | C3 | N4 | C5 | 1.3° | 0.6° |
| C3 | N2 | C1 | C5 | 1.2° | 0.7° |
| C3 | N2 | C1 | C21 | 178.7° | 179.0° |
| C3 | N2 | C6 | H16 | 71.1° | 32.9° |
| N4 | C3 | N2 | C1 | 1.6° | 0.8° |
| C3 | N4 | C5 | C1 | 0.6° | 0.1° |
| C3 | N4 | C5 | H15 | 179.4° | 179.8° |
| N2 | C1 | C5 | N4 | 0.4° | 0.4° |
| N2 | C1 | C21 | C22 | 50.9° | 47.3° |
| N2 | C1 | C5 | C21 | 179.9° | 179.7° |
| C1 | N2 | C3 | H1 | 178.4° | 179.3° |
| N2 | C1 | C21 | H8 | 171.0° | 167.1° |
| N2 | C1 | C21 | H9 | 69.2° | 72.7° |
| N2 | C1 | C5 | H15 | 179.6° | 179.7° |
| C1 | N2 | C6 | H16 | 106.5° | 148.0° |
| C23 | C22 | C21 | H10 | 120.7° | 119.9° |
| C23 | C22 | C21 | H11 | 120.8° | 120.0° |
| C23 | C22 | C21 | C1 | 84.6° | 88.2° |
| C23 | C22 | C21 | H8 | 155.3° | 151.8° |
| C23 | C22 | C21 | H9 | 35.4° | 31.7° |
| C23 | C22 | H10 | H11 | 117.7° | 119.9° |
| C22 | C23 | H12 | H13 | 116.2° | 119.4° |
| C22 | C23 | C24 | H14 | 167.0° | 58.3° |
| N4 | C5 | C1 | H15 | 180.0° | 179.9° |
| N4 | C5 | C1 | C21 | 179.6° | 179.4° |
| C5 | N4 | C3 | H1 | 178.7° | 179.5° |
| C22 | C21 | C1 | C5 | 129.0° | 133.0° |
| C22 | C21 | C1 | H8 | 120.1° | 119.9° |
| C22 | C21 | C1 | H9 | 120.1° | 120.0° |
| C22 | C21 | H8 | H9 | 119.8° | 120.2° |
| C21 | C22 | H10 | H11 | 117.7° | 120.1° |
| C21 | C22 | C23 | H12 | 152.8° | 153.7° |
| C21 | C22 | C23 | H13 | 89.6° | 86.8° |
| C5 | C1 | C21 | H8 | 8.9° | 13.2° |
| C5 | C1 | C21 | H9 | 110.9° | 107.0° |
| C1 | C21 | H8 | H9 | 119.8° | 120.2° |
| C1 | C21 | C22 | H10 | 36.1° | 31.7° |
| C1 | C21 | C22 | H11 | 154.6° | 151.8° |
| C21 | C1 | C5 | H15 | 0.4° | 0.5° |
| H3 | C16 | C17 | H4 | 0.5° | 0.0° |
| H4 | C17 | C18 | H5 | 0.1° | 0.1° |
| H5 | C18 | C19 | H6 | 0.2° | 0.0° |
| H6 | C19 | C20 | H7 | 0.7° | 0.3° |
| H8 | C21 | C22 | H10 | 84.0° | 88.2° |
| H8 | C21 | C22 | H11 | 34.6° | 31.9° |
| H9 | C21 | C22 | H10 | 156.2° | 151.7° |
| H9 | C21 | C22 | H11 | 85.3° | 88.3° |
| H10 | C22 | C23 | H12 | 32.1° | 33.8° |
| H10 | C22 | C23 | H13 | 149.7° | 153.2° |
| H11 | C22 | C23 | H12 | 86.4° | 86.2° |
| H11 | C22 | C23 | H13 | 31.2° | 33.2° |
| H12 | C23 | C24 | H14 | 45.7° | 178.6° |
| H13 | C23 | C24 | H14 | 71.8° | 61.9° |
| H14 | C24 | C6 | H16 | 60.6° | 89.1° |
| H14 | C24 | O25 | H19 | 65.4° | 59.9° |
| H17 | C8 | C9 | H18 | 1.5° | 0.0° |
