A1CLD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.52Å | 1.51Å | |
| C6 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | O1 | sing | 1.35Å | 1.36Å | |
| C6 | O2 | doub | 1.21Å | 1.22Å | |
| C4 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| N1 | C14 | sing | 1.47Å | 1.46Å | |
| C4 | O1 | sing | 1.43Å | 1.46Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C15 | sing | 1.51Å | 1.51Å | |
| C10 | C16 | sing | 1.51Å | 1.51Å | |
| C1 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å | |
| C21 | H24 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 111.4° | 111.0° |
| C1 | N1 | C14 | 109.0° | 111.0° |
| N1 | C1 | C17 | 114.8° | 109.5° |
| N1 | C1 | H1 | 108.1° | 109.5° |
| N1 | C1 | H2 | 108.1° | 109.5° |
| N1 | C2 | C3 | 111.1° | 109.5° |
| C2 | N1 | C14 | 109.0° | 111.3° |
| N1 | C2 | H3 | 109.1° | 109.5° |
| N1 | C2 | H4 | 109.1° | 109.5° |
| C2 | C3 | C4 | 112.1° | 109.2° |
| C3 | C2 | H3 | 109.1° | 109.4° |
| C3 | C2 | H4 | 109.1° | 109.4° |
| C2 | C3 | H5 | 108.8° | 109.5° |
| C2 | C3 | H6 | 108.8° | 109.5° |
| C3 | C4 | C5 | 112.9° | 109.3° |
| C3 | C4 | C13 | 108.4° | 109.4° |
| C3 | C4 | O1 | 106.6° | 109.7° |
| C4 | C3 | H5 | 108.8° | 109.5° |
| C4 | C3 | H6 | 108.8° | 109.5° |
| C4 | C5 | C6 | 114.2° | 107.2° |
| C5 | C4 | C13 | 112.7° | 109.3° |
| C5 | C4 | O1 | 110.3° | 109.5° |
| C4 | C5 | H7 | 108.3° | 109.9° |
| C4 | C5 | H8 | 108.3° | 109.9° |
| C5 | C6 | C7 | 116.4° | 116.5° |
| C5 | C6 | O2 | 121.3° | 121.7° |
| C6 | C5 | H7 | 108.3° | 109.9° |
| C6 | C5 | H8 | 108.3° | 109.9° |
| C6 | C7 | C8 | 120.7° | 120.7° |
| C6 | C7 | C12 | 120.1° | 119.0° |
| C7 | C6 | O2 | 122.2° | 121.7° |
| C7 | C8 | C9 | 119.8° | 119.6° |
| C8 | C7 | C12 | 119.2° | 120.2° |
| C7 | C8 | H9 | 120.1° | 120.2° |
| C8 | C9 | C10 | 121.3° | 120.2° |
| C9 | C8 | H9 | 120.1° | 120.2° |
| C8 | C9 | H10 | 119.3° | 119.9° |
| C9 | C10 | C11 | 119.7° | 120.7° |
| C9 | C10 | C16 | 120.1° | 119.7° |
| C10 | C9 | H10 | 119.4° | 119.9° |
| C10 | C11 | C12 | 118.9° | 120.1° |
| C10 | C11 | C15 | 121.2° | 120.0° |
| C11 | C10 | C16 | 120.2° | 119.6° |
| C7 | C12 | O1 | 121.7° | 120.8° |
| C7 | C12 | C11 | 121.1° | 119.2° |
| C12 | O1 | C4 | 117.1° | 118.8° |
| O1 | C12 | C11 | 117.2° | 120.0° |
| C4 | C13 | C14 | 110.4° | 109.3° |
| C13 | C4 | O1 | 105.5° | 109.7° |
| C4 | C13 | H11 | 109.2° | 109.6° |
| C4 | C13 | H12 | 109.2° | 109.5° |
| C13 | C14 | N1 | 111.4° | 109.5° |
| C14 | C13 | H11 | 109.2° | 109.5° |
| C14 | C13 | H12 | 109.2° | 109.5° |
| C13 | C14 | H13 | 109.0° | 109.5° |
| C13 | C14 | H14 | 109.0° | 109.4° |
| N1 | C14 | H13 | 109.0° | 109.5° |
| N1 | C14 | H14 | 109.0° | 109.5° |
| C12 | C11 | C15 | 119.9° | 120.0° |
| C11 | C15 | H15 | 109.5° | 109.5° |
| C11 | C15 | H16 | 109.5° | 109.4° |
| C11 | C15 | H17 | 109.5° | 109.5° |
| C10 | C16 | H18 | 109.5° | 109.5° |
| C10 | C16 | H19 | 109.5° | 109.5° |
| C10 | C16 | H20 | 109.5° | 109.5° |
| C1 | C17 | N2 | 115.8° | 119.6° |
| C1 | C17 | C21 | 122.0° | 119.6° |
| C17 | C1 | H1 | 108.1° | 109.4° |
| C17 | C1 | H2 | 108.1° | 109.4° |
| C17 | N2 | C18 | 117.6° | 121.7° |
| N2 | C17 | C21 | 122.1° | 120.8° |
| N2 | C18 | C19 | 123.6° | 120.8° |
| N2 | C18 | H21 | 118.2° | 119.6° |
| C18 | C19 | C20 | 118.4° | 119.2° |
| C19 | C18 | H21 | 118.2° | 119.6° |
| C18 | C19 | H22 | 120.8° | 120.4° |
| C19 | C20 | C21 | 119.3° | 118.4° |
| C19 | C20 | H23 | 120.3° | 120.8° |
| C20 | C19 | H22 | 120.8° | 120.4° |
| C20 | C21 | C17 | 119.0° | 119.1° |
| C21 | C20 | H23 | 120.4° | 120.8° |
| C20 | C21 | H24 | 120.5° | 120.4° |
| C17 | C21 | H24 | 120.5° | 120.4° |
| H7 | C5 | H8 | 109.5° | 110.0° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.4° | 109.4° |
| H15 | C15 | H17 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.4° |
| H18 | C16 | H20 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| H3 | C2 | H4 | 109.4° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C14 | 120.3° | 124.2° |
| C1 | N1 | C2 | C3 | 179.9° | 174.1° |
| C1 | N1 | C14 | C13 | 176.5° | 174.1° |
| N1 | C1 | C17 | H1 | 120.8° | 120.0° |
| N1 | C1 | C17 | H2 | 120.8° | 120.0° |
| N1 | C1 | C17 | N2 | 142.6° | 85.0° |
| N1 | C1 | C17 | C21 | 39.8° | 94.7° |
| N1 | C1 | H1 | H2 | 117.6° | 120.1° |
| C1 | N1 | C14 | H13 | 63.2° | 54.1° |
| C1 | N1 | C14 | H14 | 56.2° | 65.9° |
| C1 | N1 | C2 | H3 | 59.6° | 65.9° |
| C1 | N1 | C2 | H4 | 59.9° | 54.1° |
| N1 | C2 | C3 | H3 | 120.3° | 120.0° |
| N1 | C2 | C3 | H4 | 120.3° | 120.1° |
| N1 | C2 | C3 | C4 | 56.9° | 59.0° |
| C2 | N1 | C14 | C13 | 61.7° | 61.7° |
| C2 | N1 | C1 | C17 | 55.9° | 170.0° |
| C2 | N1 | C1 | H1 | 64.9° | 50.0° |
| C2 | N1 | C1 | H2 | 176.7° | 70.1° |
| C2 | N1 | C14 | H13 | 58.5° | 178.2° |
| C2 | N1 | C14 | H14 | 178.0° | 58.2° |
| N1 | C2 | H3 | H4 | 119.3° | 120.0° |
| N1 | C2 | C3 | H5 | 177.2° | 60.8° |
| N1 | C2 | C3 | H6 | 63.5° | 179.0° |
| C2 | C3 | C4 | H5 | 120.4° | 119.8° |
| C2 | C3 | C4 | H6 | 120.4° | 119.9° |
| C2 | C3 | C4 | C5 | 178.7° | 177.2° |
| C2 | C3 | C4 | C13 | 53.1° | 57.5° |
| C3 | C2 | N1 | C14 | 59.5° | 61.8° |
| C2 | C3 | C4 | O1 | 60.1° | 62.8° |
| C3 | C2 | H3 | H4 | 119.2° | 119.9° |
| C2 | C3 | H5 | H6 | 118.8° | 120.1° |
| C3 | C4 | C5 | C13 | 123.2° | 119.7° |
| C3 | C4 | C5 | O1 | 119.1° | 120.2° |
| C3 | C4 | C5 | C6 | 73.2° | 178.6° |
| C3 | C4 | O1 | C12 | 71.8° | 172.4° |
| C3 | C4 | C13 | O1 | 113.8° | 120.3° |
| C3 | C4 | C13 | C14 | 54.0° | 57.5° |
| C3 | C4 | C5 | H7 | 47.5° | 59.2° |
| C3 | C4 | C5 | H8 | 166.2° | 62.0° |
| C3 | C4 | C13 | H11 | 174.2° | 177.5° |
| C3 | C4 | C13 | H12 | 66.1° | 62.4° |
| C4 | C3 | C2 | H3 | 63.4° | 61.0° |
| C4 | C3 | C2 | H4 | 177.1° | 179.1° |
| C4 | C3 | H5 | H6 | 118.8° | 120.1° |
| C4 | C5 | C6 | H7 | 120.7° | 119.4° |
| C4 | C5 | C6 | H8 | 120.7° | 119.4° |
| C4 | C5 | C6 | C7 | 19.9° | 39.8° |
| C5 | C4 | O1 | C12 | 51.1° | 52.5° |
| C4 | C5 | C6 | O2 | 161.8° | 140.1° |
| C5 | C4 | C13 | O1 | 120.5° | 120.1° |
| C5 | C4 | C13 | C14 | 179.7° | 177.1° |
| C4 | C5 | H7 | H8 | 117.8° | 121.1° |
| C5 | C4 | C13 | H11 | 60.1° | 62.9° |
| C5 | C4 | C13 | H12 | 59.6° | 57.2° |
| C5 | C4 | C3 | H5 | 60.9° | 57.3° |
| C5 | C4 | C3 | H6 | 58.3° | 62.9° |
| C5 | C6 | C7 | O2 | 178.3° | 179.9° |
| C5 | C6 | C7 | C8 | 176.7° | 167.9° |
| C5 | C6 | C7 | C12 | 4.7° | 12.1° |
| C6 | C5 | C4 | C13 | 163.6° | 61.8° |
| C6 | C5 | C4 | O1 | 45.9° | 58.4° |
| C6 | C5 | H7 | H8 | 117.8° | 121.1° |
| C6 | C7 | C8 | C12 | 178.6° | 180.0° |
| C6 | C7 | C8 | C9 | 179.5° | 179.6° |
| C6 | C7 | C12 | O1 | 1.6° | 1.0° |
| C6 | C7 | C12 | C11 | 179.7° | 179.4° |
| C7 | C6 | C5 | H7 | 140.5° | 79.6° |
| C7 | C6 | C5 | H8 | 100.8° | 159.3° |
| C6 | C7 | C8 | H9 | 0.5° | 0.4° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.5° | 0.1° |
| C8 | C7 | C12 | O1 | 179.8° | 179.1° |
| C8 | C7 | C6 | O2 | 5.0° | 12.1° |
| C8 | C7 | C12 | C11 | 1.2° | 0.6° |
| C7 | C8 | C9 | H10 | 179.5° | 179.9° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.3° |
| C9 | C8 | C7 | C12 | 0.9° | 0.4° |
| C8 | C9 | C10 | C16 | 179.9° | 179.8° |
| C9 | C10 | C11 | C16 | 179.9° | 179.9° |
| C9 | C10 | C11 | C12 | 0.5° | 0.0° |
| C9 | C10 | C11 | C15 | 179.9° | 180.0° |
| C10 | C9 | C8 | H9 | 179.5° | 180.0° |
| C9 | C10 | C16 | H18 | 90.1° | 89.9° |
| C9 | C10 | C16 | H19 | 149.9° | 30.1° |
| C9 | C10 | C16 | H20 | 29.9° | 150.0° |
| C10 | C11 | C12 | C7 | 0.9° | 0.4° |
| C10 | C11 | C12 | O1 | 179.6° | 179.3° |
| C10 | C11 | C12 | C15 | 179.4° | 180.0° |
| C10 | C11 | C15 | H15 | 89.7° | 90.0° |
| C10 | C11 | C15 | H16 | 150.3° | 150.0° |
| C10 | C11 | C15 | H17 | 30.4° | 30.0° |
| C11 | C10 | C16 | H18 | 90.1° | 90.0° |
| C11 | C10 | C16 | H19 | 29.9° | 150.0° |
| C11 | C10 | C16 | H20 | 149.9° | 30.1° |
| C11 | C10 | C9 | H10 | 179.7° | 179.7° |
| C7 | C12 | O1 | C11 | 178.7° | 179.7° |
| C12 | C7 | C6 | O2 | 173.6° | 167.8° |
| C7 | C12 | O1 | C4 | 27.9° | 22.6° |
| C7 | C12 | C11 | C15 | 179.7° | 179.6° |
| C12 | C7 | C8 | H9 | 179.0° | 179.6° |
| C12 | O1 | C4 | C13 | 173.1° | 67.4° |
| O1 | C12 | C11 | C15 | 1.0° | 0.7° |
| O2 | C6 | C5 | H7 | 41.1° | 100.5° |
| O2 | C6 | C5 | H8 | 77.5° | 20.7° |
| C4 | C13 | C14 | H11 | 120.1° | 120.0° |
| C4 | C13 | C14 | H12 | 120.1° | 119.9° |
| C4 | C13 | C14 | N1 | 60.2° | 59.0° |
| C13 | C4 | C5 | H7 | 75.7° | 178.8° |
| C13 | C4 | C5 | H8 | 42.9° | 57.7° |
| C4 | C13 | H11 | H12 | 119.5° | 120.1° |
| C4 | C13 | C14 | H13 | 60.1° | 179.0° |
| C4 | C13 | C14 | H14 | 179.6° | 61.0° |
| C13 | C4 | C3 | H5 | 173.5° | 62.3° |
| C13 | C4 | C3 | H6 | 67.3° | 177.5° |
| C13 | C14 | N1 | H13 | 120.3° | 120.0° |
| C13 | C14 | N1 | H14 | 120.3° | 119.9° |
| C14 | C13 | C4 | O1 | 59.8° | 62.8° |
| C14 | C13 | H11 | H12 | 119.6° | 120.1° |
| C13 | C14 | H13 | H14 | 119.1° | 119.9° |
| C14 | N1 | C1 | C17 | 176.2° | 65.7° |
| N1 | C14 | C13 | H11 | 179.7° | 179.0° |
| N1 | C14 | C13 | H12 | 60.0° | 60.9° |
| C14 | N1 | C1 | H1 | 55.4° | 174.3° |
| C14 | N1 | C1 | H2 | 63.0° | 54.2° |
| N1 | C14 | H13 | H14 | 119.1° | 120.0° |
| C14 | N1 | C2 | H3 | 60.7° | 58.2° |
| C14 | N1 | C2 | H4 | 179.7° | 178.2° |
| C4 | O1 | C12 | C11 | 150.8° | 157.7° |
| O1 | C4 | C5 | H7 | 166.6° | 61.0° |
| O1 | C4 | C5 | H8 | 74.8° | 177.9° |
| O1 | C4 | C13 | H11 | 60.3° | 57.2° |
| O1 | C4 | C13 | H12 | 179.9° | 177.3° |
| O1 | C4 | C3 | H5 | 60.3° | 177.4° |
| O1 | C4 | C3 | H6 | 179.5° | 57.2° |
| C12 | C11 | C10 | C16 | 179.7° | 179.9° |
| C12 | C11 | C15 | H15 | 89.7° | 90.0° |
| C12 | C11 | C15 | H16 | 30.3° | 30.0° |
| C12 | C11 | C15 | H17 | 150.3° | 149.9° |
| C15 | C11 | C10 | C16 | 0.3° | 0.1° |
| C11 | C15 | H15 | H16 | 120.0° | 120.0° |
| C11 | C15 | H15 | H17 | 120.0° | 120.0° |
| C11 | C15 | H16 | H17 | 120.0° | 120.0° |
| C10 | C16 | H18 | H19 | 120.0° | 120.0° |
| C10 | C16 | H18 | H20 | 120.0° | 120.1° |
| C10 | C16 | H19 | H20 | 120.0° | 120.0° |
| C16 | C10 | C9 | H10 | 0.1° | 0.2° |
| C1 | C17 | N2 | C21 | 177.6° | 179.7° |
| C1 | C17 | N2 | C18 | 179.2° | 179.7° |
| C1 | C17 | C21 | C20 | 179.0° | 179.7° |
| C1 | C17 | C21 | H24 | 1.0° | 0.3° |
| C17 | C1 | H1 | H2 | 117.6° | 119.9° |
| C17 | N2 | C18 | C19 | 0.9° | 0.0° |
| N2 | C17 | C21 | C20 | 1.6° | 0.0° |
| N2 | C17 | C21 | H24 | 178.4° | 180.0° |
| N2 | C17 | C1 | H1 | 21.8° | 155.0° |
| N2 | C17 | C1 | H2 | 96.6° | 35.0° |
| C17 | N2 | C18 | H21 | 179.1° | 180.0° |
| N2 | C18 | C19 | H21 | 180.0° | 180.0° |
| N2 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | N2 | C17 | C21 | 1.6° | 0.0° |
| N2 | C18 | C19 | H22 | 179.9° | 180.0° |
| C18 | C19 | C20 | H22 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C20 | H23 | 180.0° | 180.0° |
| C19 | C20 | C21 | H23 | 180.0° | 180.0° |
| C19 | C20 | C21 | C17 | 0.8° | 0.0° |
| C19 | C20 | C21 | H24 | 179.2° | 180.0° |
| C20 | C19 | C18 | H21 | 179.9° | 180.0° |
| C20 | C21 | C17 | H24 | 180.0° | 180.0° |
| C21 | C20 | C19 | H22 | 180.0° | 180.0° |
| C17 | C21 | C20 | H23 | 179.2° | 180.0° |
| C21 | C17 | C1 | H1 | 160.6° | 25.3° |
| C21 | C17 | C1 | H2 | 81.0° | 145.3° |
| H9 | C8 | C9 | H10 | 0.5° | 0.0° |
| H11 | C13 | C14 | H13 | 60.0° | 60.9° |
| H11 | C13 | C14 | H14 | 59.4° | 59.1° |
| H12 | C13 | C14 | H13 | 179.8° | 59.2° |
| H12 | C13 | C14 | H14 | 60.3° | 179.2° |
| H15 | C15 | H16 | H17 | 120.0° | 120.0° |
| H23 | C20 | C21 | H24 | 0.8° | 0.0° |
| H23 | C20 | C19 | H22 | 0.0° | 0.0° |
| H18 | C16 | H19 | H20 | 120.0° | 120.0° |
| H21 | C18 | C19 | H22 | 0.1° | 0.0° |
| H3 | C2 | C3 | H5 | 57.0° | 179.2° |
| H3 | C2 | C3 | H6 | 176.2° | 59.0° |
| H4 | C2 | C3 | H5 | 62.5° | 59.3° |
| H4 | C2 | C3 | H6 | 56.7° | 61.0° |
