A1AHL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.51Å | 1.50Å | |
| C19 | O1 | doub | 1.21Å | 1.23Å | |
| C19 | N2 | sing | 1.35Å | 1.34Å | |
| C22 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C17 | sing | 1.46Å | 1.46Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | N1 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C5 | sing | 1.39Å | 1.43Å | |
| N1 | C9 | sing | 1.39Å | 1.42Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.69Å | |
| C8 | S1 | sing | 1.76Å | 1.71Å | |
| C8 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å | |
| C4 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | CL1 | sing | 1.80Å | 1.77Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | O1 | 121.3° | 120.0° |
| C20 | C19 | N2 | 115.9° | 120.0° |
| C19 | C20 | H13 | 109.0° | 109.5° |
| C19 | C20 | H14 | 109.0° | 109.4° |
| C19 | C20 | CL1 | 111.5° | 109.5° |
| O1 | C19 | N2 | 122.7° | 120.0° |
| C19 | N2 | C22 | 123.3° | 120.0° |
| C19 | N2 | C17 | 122.6° | 120.0° |
| C22 | N2 | C17 | 114.1° | 120.0° |
| N2 | C22 | H16 | 109.5° | 109.5° |
| N2 | C22 | H17 | 109.5° | 109.4° |
| N2 | C22 | H18 | 109.5° | 109.5° |
| N2 | C17 | C16 | 108.3° | 109.5° |
| N2 | C17 | H10 | 109.8° | 109.5° |
| N2 | C17 | H11 | 109.8° | 109.5° |
| C17 | C16 | C15 | 111.4° | 109.5° |
| C17 | C16 | H4 | 109.0° | 109.5° |
| C17 | C16 | H5 | 109.0° | 109.5° |
| C16 | C17 | H10 | 109.8° | 109.5° |
| C16 | C17 | H11 | 109.8° | 109.5° |
| C16 | C15 | N1 | 112.6° | 109.5° |
| C15 | C16 | H4 | 109.0° | 109.5° |
| C15 | C16 | H5 | 109.0° | 109.5° |
| C16 | C15 | H8 | 108.7° | 109.5° |
| C16 | C15 | H9 | 108.7° | 109.5° |
| C15 | N1 | C5 | 122.7° | 117.8° |
| C15 | N1 | C9 | 117.6° | 117.8° |
| N1 | C15 | H8 | 108.7° | 109.5° |
| N1 | C15 | H9 | 108.7° | 109.4° |
| C3 | C4 | C5 | 120.5° | 120.4° |
| C4 | C3 | C2 | 120.9° | 120.2° |
| C4 | C3 | H19 | 119.6° | 119.9° |
| C3 | C4 | H20 | 119.8° | 119.8° |
| C4 | C5 | N1 | 121.4° | 118.6° |
| C4 | C5 | C6 | 118.0° | 119.4° |
| C5 | C4 | H20 | 119.7° | 119.9° |
| C3 | C2 | C1 | 118.7° | 120.0° |
| C3 | C2 | H12 | 120.6° | 120.0° |
| C2 | C3 | H19 | 119.5° | 119.9° |
| C5 | N1 | C9 | 119.6° | 124.4° |
| N1 | C5 | C6 | 120.6° | 122.0° |
| N1 | C9 | C14 | 119.8° | 118.8° |
| N1 | C9 | C8 | 120.5° | 121.8° |
| C5 | C6 | C1 | 121.1° | 119.9° |
| C5 | C6 | S1 | 120.0° | 120.5° |
| C9 | C14 | C13 | 120.2° | 120.3° |
| C14 | C9 | C8 | 119.7° | 119.4° |
| C9 | C14 | H7 | 119.9° | 119.8° |
| C14 | C13 | C12 | 120.2° | 120.2° |
| C14 | C13 | H3 | 119.9° | 119.9° |
| C13 | C14 | H7 | 119.9° | 119.8° |
| C9 | C8 | S1 | 120.0° | 120.7° |
| C9 | C8 | C11 | 119.9° | 120.0° |
| C2 | C1 | C6 | 120.7° | 120.2° |
| C2 | C1 | H6 | 119.6° | 119.8° |
| C1 | C2 | H12 | 120.6° | 120.0° |
| C13 | C12 | C11 | 119.7° | 120.0° |
| C13 | C12 | H2 | 120.1° | 120.0° |
| C12 | C13 | H3 | 119.9° | 119.9° |
| C1 | C6 | S1 | 118.9° | 119.6° |
| C6 | C1 | H6 | 119.7° | 119.9° |
| C6 | S1 | C8 | 103.7° | 103.4° |
| S1 | C8 | C11 | 120.0° | 119.4° |
| C8 | C11 | C12 | 120.2° | 120.2° |
| C8 | C11 | H1 | 119.9° | 119.9° |
| C12 | C11 | H1 | 119.9° | 119.9° |
| C11 | C12 | H2 | 120.1° | 120.1° |
| H4 | C16 | H5 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.4° |
| H10 | C17 | H11 | 109.5° | 109.4° |
| H13 | C20 | H14 | 109.4° | 109.5° |
| H13 | C20 | CL1 | 109.0° | 109.5° |
| H14 | C20 | CL1 | 108.9° | 109.5° |
| H16 | C22 | H17 | 109.4° | 109.5° |
| H16 | C22 | H18 | 109.5° | 109.5° |
| H17 | C22 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | O1 | N2 | 179.1° | 179.9° |
| C20 | C19 | N2 | C22 | 4.8° | 0.0° |
| C20 | C19 | N2 | C17 | 175.6° | 180.0° |
| C19 | C20 | H13 | H14 | 119.1° | 119.9° |
| C19 | C20 | H13 | CL1 | 121.9° | 120.0° |
| C19 | C20 | H14 | CL1 | 121.9° | 120.0° |
| O1 | C19 | N2 | C22 | 176.0° | 180.0° |
| O1 | C19 | N2 | C17 | 3.5° | 0.0° |
| O1 | C19 | C20 | H13 | 148.5° | 120.0° |
| O1 | C19 | C20 | H14 | 29.2° | 120.0° |
| O1 | C19 | C20 | CL1 | 91.1° | 0.1° |
| C19 | N2 | C22 | C17 | 179.6° | 180.0° |
| C19 | N2 | C17 | C16 | 98.5° | 90.0° |
| C19 | N2 | C17 | H10 | 21.3° | 30.0° |
| C19 | N2 | C17 | H11 | 141.7° | 150.0° |
| N2 | C19 | C20 | H13 | 32.3° | 59.9° |
| N2 | C19 | C20 | H14 | 151.7° | 60.0° |
| C19 | N2 | C22 | H16 | 180.0° | 90.0° |
| C19 | N2 | C22 | H17 | 60.0° | 150.0° |
| C19 | N2 | C22 | H18 | 60.0° | 30.0° |
| N2 | C19 | C20 | CL1 | 88.0° | 180.0° |
| C22 | N2 | C17 | C16 | 81.9° | 90.0° |
| C22 | N2 | C17 | H10 | 158.3° | 150.0° |
| C22 | N2 | C17 | H11 | 37.9° | 30.0° |
| N2 | C22 | H16 | H17 | 120.0° | 120.0° |
| N2 | C22 | H16 | H18 | 120.0° | 120.0° |
| N2 | C22 | H17 | H18 | 120.0° | 120.0° |
| N2 | C17 | C16 | H10 | 119.8° | 120.0° |
| N2 | C17 | C16 | H11 | 119.8° | 120.0° |
| N2 | C17 | C16 | C15 | 72.0° | 180.0° |
| N2 | C17 | C16 | H4 | 167.7° | 60.0° |
| N2 | C17 | C16 | H5 | 48.3° | 60.0° |
| N2 | C17 | H10 | H11 | 120.6° | 120.0° |
| C17 | N2 | C22 | H16 | 0.4° | 90.0° |
| C17 | N2 | C22 | H17 | 119.6° | 30.0° |
| C17 | N2 | C22 | H18 | 120.4° | 150.0° |
| C17 | C16 | C15 | H4 | 120.3° | 120.0° |
| C17 | C16 | C15 | H5 | 120.3° | 120.0° |
| C17 | C16 | C15 | N1 | 166.2° | 180.0° |
| C17 | C16 | H4 | H5 | 119.1° | 120.0° |
| C17 | C16 | C15 | H8 | 45.7° | 60.0° |
| C17 | C16 | C15 | H9 | 73.3° | 60.0° |
| C16 | C17 | H10 | H11 | 120.5° | 120.0° |
| C16 | C15 | N1 | H8 | 120.5° | 120.0° |
| C16 | C15 | N1 | H9 | 120.5° | 120.0° |
| C16 | C15 | N1 | C5 | 52.0° | 90.1° |
| C16 | C15 | N1 | C9 | 130.5° | 89.9° |
| C15 | C16 | H4 | H5 | 119.1° | 120.0° |
| C16 | C15 | H8 | H9 | 118.6° | 120.0° |
| C15 | C16 | C17 | H10 | 47.8° | 60.0° |
| C15 | C16 | C17 | H11 | 168.2° | 60.0° |
| C15 | N1 | C5 | C4 | 32.5° | 25.3° |
| C15 | N1 | C5 | C9 | 177.5° | 180.0° |
| C15 | N1 | C5 | C6 | 149.1° | 155.8° |
| C15 | N1 | C9 | C14 | 31.7° | 24.9° |
| C15 | N1 | C9 | C8 | 148.9° | 155.1° |
| N1 | C15 | C16 | H4 | 73.5° | 60.0° |
| N1 | C15 | C16 | H5 | 45.9° | 60.0° |
| N1 | C15 | H8 | H9 | 118.6° | 119.9° |
| C3 | C4 | C5 | H20 | 180.0° | 179.9° |
| C4 | C3 | C2 | H19 | 180.0° | 180.0° |
| C3 | C4 | C5 | N1 | 179.5° | 179.1° |
| C3 | C4 | C5 | C6 | 1.1° | 0.1° |
| C4 | C3 | C2 | C1 | 0.1° | 0.1° |
| C4 | C3 | C2 | H12 | 179.9° | 179.9° |
| C5 | C4 | C3 | C2 | 0.8° | 0.1° |
| C4 | C5 | N1 | C6 | 178.4° | 179.0° |
| C4 | C5 | N1 | C9 | 145.0° | 154.7° |
| C4 | C5 | C6 | C1 | 0.7° | 0.2° |
| C4 | C5 | C6 | S1 | 179.6° | 179.6° |
| C5 | C4 | C3 | H19 | 179.2° | 179.9° |
| C3 | C2 | C1 | H12 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.1° |
| C3 | C2 | C1 | H6 | 179.8° | 180.0° |
| C2 | C3 | C4 | H20 | 179.2° | 180.0° |
| C5 | N1 | C9 | C14 | 145.9° | 155.1° |
| C5 | N1 | C9 | C8 | 33.5° | 24.9° |
| N1 | C5 | C6 | C1 | 179.1° | 179.2° |
| N1 | C5 | C6 | S1 | 1.2° | 0.7° |
| C5 | N1 | C15 | H8 | 68.5° | 149.9° |
| C5 | N1 | C15 | H9 | 172.4° | 29.9° |
| N1 | C5 | C4 | H20 | 0.5° | 0.8° |
| C9 | N1 | C5 | C6 | 33.4° | 24.3° |
| N1 | C9 | C14 | C8 | 179.4° | 180.0° |
| N1 | C9 | C14 | C13 | 179.9° | 179.6° |
| N1 | C9 | C8 | S1 | 0.7° | 0.5° |
| N1 | C9 | C8 | C11 | 179.8° | 179.3° |
| N1 | C9 | C14 | H7 | 0.1° | 0.1° |
| C9 | N1 | C15 | H8 | 109.0° | 30.1° |
| C9 | N1 | C15 | H9 | 10.0° | 150.1° |
| C5 | C6 | C1 | C2 | 0.1° | 0.2° |
| C5 | C6 | C1 | S1 | 179.7° | 179.9° |
| C5 | C6 | S1 | C8 | 28.3° | 18.6° |
| C5 | C6 | C1 | H6 | 179.9° | 179.8° |
| C6 | C5 | C4 | H20 | 178.9° | 179.8° |
| C9 | C14 | C13 | H7 | 180.0° | 179.7° |
| C9 | C14 | C13 | C12 | 0.3° | 0.0° |
| C14 | C9 | C8 | S1 | 179.9° | 179.5° |
| C14 | C9 | C8 | C11 | 0.8° | 0.7° |
| C9 | C14 | C13 | H3 | 179.7° | 180.0° |
| C13 | C14 | C9 | C8 | 0.5° | 0.4° |
| C14 | C13 | C12 | H3 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.2° | 0.1° |
| C14 | C13 | C12 | H2 | 179.8° | 179.9° |
| C9 | C8 | S1 | C6 | 28.3° | 18.1° |
| C9 | C8 | S1 | C11 | 179.1° | 179.8° |
| C9 | C8 | C11 | C12 | 0.7° | 0.6° |
| C9 | C8 | C11 | H1 | 179.3° | 179.6° |
| C8 | C9 | C14 | H7 | 179.5° | 179.9° |
| C2 | C1 | C6 | H6 | 180.0° | 179.9° |
| C2 | C1 | C6 | S1 | 179.8° | 179.6° |
| C1 | C2 | C3 | H19 | 179.9° | 179.9° |
| C13 | C12 | C11 | C8 | 0.4° | 0.2° |
| C13 | C12 | C11 | H2 | 180.0° | 180.0° |
| C13 | C12 | C11 | H1 | 179.6° | 180.0° |
| C12 | C13 | C14 | H7 | 179.8° | 179.7° |
| C1 | C6 | S1 | C8 | 152.0° | 161.2° |
| C6 | C1 | C2 | H12 | 179.8° | 179.9° |
| C6 | S1 | C8 | C11 | 152.6° | 162.1° |
| S1 | C6 | C1 | H6 | 0.2° | 0.3° |
| S1 | C8 | C11 | C12 | 179.8° | 179.6° |
| S1 | C8 | C11 | H1 | 0.2° | 0.2° |
| C8 | C11 | C12 | H1 | 180.0° | 179.8° |
| C8 | C11 | C12 | H2 | 179.6° | 179.8° |
| C11 | C12 | C13 | H3 | 179.8° | 179.8° |
| H1 | C11 | C12 | H2 | 0.4° | 0.0° |
| H2 | C12 | C13 | H3 | 0.2° | 0.2° |
| H3 | C13 | C14 | H7 | 0.2° | 0.3° |
| H4 | C16 | C15 | H8 | 166.0° | 60.0° |
| H4 | C16 | C15 | H9 | 47.0° | 180.0° |
| H4 | C16 | C17 | H10 | 72.4° | 180.0° |
| H4 | C16 | C17 | H11 | 47.9° | 60.0° |
| H5 | C16 | C15 | H8 | 74.6° | 180.0° |
| H5 | C16 | C15 | H9 | 166.4° | 60.0° |
| H5 | C16 | C17 | H10 | 168.1° | 60.0° |
| H5 | C16 | C17 | H11 | 71.5° | 180.0° |
| H6 | C1 | C2 | H12 | 0.2° | 0.0° |
| H12 | C2 | C3 | H19 | 0.1° | 0.1° |
| H13 | C20 | H14 | CL1 | 119.0° | 120.0° |
| H16 | C22 | H17 | H18 | 120.0° | 120.0° |
| H19 | C3 | C4 | H20 | 0.8° | 0.0° |
