A8L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C19 | N14 | sing | 1.47Å | 1.49Å | |
| C17 | O20 | sing | 1.43Å | 1.43Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C13 | N14 | sing | 1.47Å | 1.49Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| N14 | C15 | sing | 1.47Å | 1.48Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C12 | O21 | doub | 1.21Å | 1.22Å | |
| C12 | C9 | sing | 1.46Å | 1.50Å | |
| C10 | C9 | sing | 1.47Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.34Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.50Å | Aromatic |
| C11 | C23 | sing | 1.51Å | 1.52Å | |
| C11 | N7 | sing | 1.37Å | 1.32Å | Aromatic |
| C8 | N7 | sing | 1.35Å | 1.33Å | Aromatic |
| C8 | C22 | sing | 1.51Å | 1.51Å | |
| N7 | C5 | sing | 1.40Å | 1.33Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | CL1 | sing | 1.74Å | 1.78Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.08Å | 1.08Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| O20 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 109.8° | 109.2° |
| C18 | C19 | N14 | 113.3° | 109.5° |
| C18 | C19 | H11 | 108.5° | 109.5° |
| C18 | C19 | H12 | 108.5° | 109.4° |
| C19 | C18 | H16 | 109.4° | 109.5° |
| C19 | C18 | H17 | 109.4° | 109.5° |
| C18 | C17 | O20 | 108.6° | 109.5° |
| C18 | C17 | C16 | 110.0° | 109.2° |
| C18 | C17 | H15 | 109.8° | 109.6° |
| C17 | C18 | H16 | 109.4° | 109.5° |
| C17 | C18 | H17 | 109.4° | 109.5° |
| C19 | N14 | C13 | 106.8° | 111.0° |
| C19 | N14 | C15 | 112.7° | 111.2° |
| N14 | C19 | H11 | 108.5° | 109.5° |
| N14 | C19 | H12 | 108.5° | 109.5° |
| O20 | C17 | C16 | 107.6° | 109.6° |
| O20 | C17 | H15 | 111.1° | 109.5° |
| C17 | O20 | H24 | 109.5° | 114.1° |
| C17 | C16 | C15 | 113.4° | 109.3° |
| C17 | C16 | H13 | 108.5° | 109.5° |
| C17 | C16 | H14 | 108.5° | 109.5° |
| C16 | C17 | H15 | 109.7° | 109.6° |
| N14 | C13 | C12 | 119.5° | 109.5° |
| C13 | N14 | C15 | 115.9° | 111.0° |
| N14 | C13 | H21 | 106.9° | 109.4° |
| N14 | C13 | H22 | 106.9° | 109.5° |
| C13 | C12 | O21 | 121.5° | 120.0° |
| C13 | C12 | C9 | 117.5° | 120.1° |
| C12 | C13 | H21 | 106.9° | 109.4° |
| C12 | C13 | H22 | 106.9° | 109.4° |
| N14 | C15 | C16 | 113.8° | 109.5° |
| N14 | C15 | H18 | 108.4° | 109.4° |
| N14 | C15 | H19 | 108.4° | 109.5° |
| C15 | C16 | H13 | 108.5° | 109.5° |
| C15 | C16 | H14 | 108.5° | 109.5° |
| C16 | C15 | H18 | 108.3° | 109.5° |
| C16 | C15 | H19 | 108.4° | 109.5° |
| O21 | C12 | C9 | 120.9° | 119.9° |
| C12 | C9 | C10 | 130.4° | 127.0° |
| C12 | C9 | C8 | 121.9° | 127.1° |
| C9 | C10 | C11 | 105.6° | 106.3° |
| C10 | C9 | C8 | 107.8° | 106.0° |
| C9 | C10 | H20 | 127.2° | 126.8° |
| C10 | C11 | C23 | 119.0° | 125.4° |
| C10 | C11 | N7 | 109.0° | 109.2° |
| C11 | C10 | H20 | 127.2° | 126.8° |
| C9 | C8 | N7 | 102.4° | 108.1° |
| C9 | C8 | C22 | 130.5° | 125.9° |
| C23 | C11 | N7 | 132.0° | 125.4° |
| C11 | C23 | H8 | 109.5° | 109.5° |
| C11 | C23 | H9 | 109.4° | 109.5° |
| C11 | C23 | H10 | 109.5° | 109.5° |
| C11 | N7 | C8 | 115.3° | 110.4° |
| C11 | N7 | C5 | 121.2° | 124.8° |
| N7 | C8 | C22 | 127.2° | 125.9° |
| C8 | N7 | C5 | 123.5° | 124.8° |
| C8 | C22 | H5 | 109.5° | 109.5° |
| C8 | C22 | H6 | 109.5° | 109.5° |
| C8 | C22 | H7 | 109.5° | 109.4° |
| N7 | C5 | C6 | 123.7° | 120.1° |
| N7 | C5 | C4 | 120.5° | 120.0° |
| C5 | C6 | C1 | 122.3° | 120.0° |
| C6 | C5 | C4 | 115.9° | 119.9° |
| C5 | C6 | H4 | 118.8° | 120.1° |
| C6 | C1 | C2 | 119.4° | 120.0° |
| C6 | C1 | H1 | 120.3° | 120.0° |
| C1 | C6 | H4 | 118.8° | 120.0° |
| C5 | C4 | C3 | 123.1° | 119.9° |
| C5 | C4 | H3 | 118.5° | 120.0° |
| C1 | C2 | C3 | 120.4° | 120.2° |
| C1 | C2 | CL1 | 120.8° | 119.9° |
| C2 | C1 | H1 | 120.3° | 120.0° |
| C4 | C3 | C2 | 118.9° | 120.0° |
| C4 | C3 | H2 | 120.6° | 120.0° |
| C3 | C4 | H3 | 118.4° | 120.0° |
| C3 | C2 | CL1 | 118.9° | 119.9° |
| C2 | C3 | H2 | 120.5° | 120.0° |
| H5 | C22 | H6 | 109.5° | 109.5° |
| H5 | C22 | H7 | 109.5° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H8 | C23 | H9 | 109.5° | 109.5° |
| H8 | C23 | H10 | 109.4° | 109.5° |
| H9 | C23 | H10 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.4° | 109.4° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H21 | C13 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H16 | 120.1° | 119.9° |
| C19 | C18 | C17 | H17 | 120.1° | 119.9° |
| C18 | C19 | N14 | H11 | 120.6° | 120.1° |
| C18 | C19 | N14 | H12 | 120.6° | 120.0° |
| C19 | C18 | C17 | O20 | 59.2° | 177.6° |
| C19 | C18 | C17 | C16 | 58.4° | 57.6° |
| C18 | C19 | N14 | C13 | 128.4° | 174.1° |
| C18 | C19 | N14 | C15 | 0.1° | 61.7° |
| C18 | C19 | H11 | H12 | 118.2° | 119.9° |
| C19 | C18 | C17 | H15 | 179.1° | 62.3° |
| C19 | C18 | H16 | H17 | 119.9° | 120.1° |
| C17 | C18 | C19 | N14 | 54.8° | 59.2° |
| C18 | C17 | O20 | C16 | 119.0° | 119.7° |
| C18 | C17 | O20 | H15 | 120.9° | 120.1° |
| C18 | C17 | C16 | H15 | 120.8° | 120.0° |
| C18 | C17 | C16 | C15 | 9.8° | 57.7° |
| C17 | C18 | C19 | H11 | 65.8° | 179.2° |
| C17 | C18 | C19 | H12 | 175.4° | 60.9° |
| C18 | C17 | C16 | H13 | 110.8° | 177.6° |
| C18 | C17 | C16 | H14 | 130.4° | 62.3° |
| C17 | C18 | H16 | H17 | 119.9° | 120.1° |
| C18 | C17 | O20 | H24 | 180.0° | 60.2° |
| C19 | N14 | C13 | C15 | 126.4° | 124.3° |
| C19 | N14 | C13 | C12 | 155.3° | 170.0° |
| C19 | N14 | C15 | C16 | 50.2° | 61.7° |
| N14 | C19 | H11 | H12 | 118.2° | 120.0° |
| N14 | C19 | C18 | H16 | 65.2° | 179.1° |
| N14 | C19 | C18 | H17 | 174.9° | 60.8° |
| C19 | N14 | C15 | H18 | 170.9° | 58.3° |
| C19 | N14 | C15 | H19 | 70.4° | 178.2° |
| C19 | N14 | C13 | H21 | 83.3° | 70.1° |
| C19 | N14 | C13 | H22 | 33.8° | 50.0° |
| O20 | C17 | C16 | H15 | 121.0° | 120.1° |
| O20 | C17 | C16 | C15 | 108.4° | 177.6° |
| O20 | C17 | C16 | H13 | 131.1° | 62.5° |
| O20 | C17 | C16 | H14 | 12.2° | 57.6° |
| O20 | C17 | C18 | H16 | 179.2° | 62.5° |
| O20 | C17 | C18 | H17 | 60.9° | 57.7° |
| C17 | C16 | C15 | N14 | 45.3° | 59.2° |
| C17 | C16 | C15 | H13 | 120.6° | 120.0° |
| C17 | C16 | C15 | H14 | 120.6° | 120.0° |
| C17 | C16 | H13 | H14 | 118.2° | 120.1° |
| C16 | C17 | C18 | H16 | 61.7° | 177.6° |
| C16 | C17 | C18 | H17 | 178.4° | 62.3° |
| C17 | C16 | C15 | H18 | 165.9° | 60.8° |
| C17 | C16 | C15 | H19 | 75.4° | 179.2° |
| C16 | C17 | O20 | H24 | 61.0° | 179.9° |
| N14 | C13 | C12 | H21 | 121.4° | 119.9° |
| N14 | C13 | C12 | H22 | 121.4° | 120.1° |
| C13 | N14 | C15 | C16 | 173.6° | 174.2° |
| N14 | C13 | C12 | O21 | 54.6° | 0.0° |
| N14 | C13 | C12 | C9 | 128.1° | 180.0° |
| C13 | N14 | C19 | H11 | 111.0° | 54.1° |
| C13 | N14 | C19 | H12 | 7.9° | 65.9° |
| C13 | N14 | C15 | H18 | 65.7° | 65.8° |
| C13 | N14 | C15 | H19 | 53.0° | 54.1° |
| N14 | C13 | H21 | H22 | 115.5° | 120.1° |
| C12 | C13 | N14 | C15 | 28.8° | 65.8° |
| C13 | C12 | O21 | C9 | 177.2° | 180.0° |
| C13 | C12 | C9 | C10 | 1.8° | 0.0° |
| C13 | C12 | C9 | C8 | 177.5° | 180.0° |
| C12 | C13 | H21 | H22 | 115.4° | 120.0° |
| N14 | C15 | C16 | H18 | 120.7° | 120.0° |
| N14 | C15 | C16 | H19 | 120.7° | 120.0° |
| C15 | N14 | C19 | H11 | 120.7° | 178.2° |
| C15 | N14 | C19 | H12 | 120.4° | 58.3° |
| N14 | C15 | C16 | H13 | 165.8° | 179.1° |
| N14 | C15 | C16 | H14 | 75.3° | 60.8° |
| N14 | C15 | H18 | H19 | 118.0° | 119.9° |
| C15 | N14 | C13 | H21 | 150.2° | 54.2° |
| C15 | N14 | C13 | H22 | 92.6° | 174.2° |
| C15 | C16 | H13 | H14 | 118.2° | 120.1° |
| C15 | C16 | C17 | H15 | 130.6° | 62.3° |
| C16 | C15 | H18 | H19 | 118.0° | 120.0° |
| O21 | C12 | C9 | C10 | 179.2° | 179.9° |
| O21 | C12 | C9 | C8 | 0.1° | 0.0° |
| O21 | C12 | C13 | H21 | 176.0° | 120.0° |
| O21 | C12 | C13 | H22 | 66.9° | 120.0° |
| C12 | C9 | C10 | C8 | 179.4° | 180.0° |
| C12 | C9 | C10 | C11 | 179.8° | 180.0° |
| C12 | C9 | C8 | N7 | 179.4° | 179.8° |
| C12 | C9 | C8 | C22 | 0.3° | 0.1° |
| C12 | C9 | C10 | H20 | 0.2° | 0.0° |
| C9 | C12 | C13 | H21 | 6.7° | 60.0° |
| C9 | C12 | C13 | H22 | 110.5° | 60.0° |
| C9 | C10 | C11 | H20 | 180.0° | 180.0° |
| C9 | C10 | C11 | C23 | 179.7° | 179.9° |
| C9 | C10 | C11 | N7 | 0.8° | 0.2° |
| C10 | C9 | C8 | N7 | 0.1° | 0.2° |
| C10 | C9 | C8 | C22 | 179.8° | 179.9° |
| C11 | C10 | C9 | C8 | 0.4° | 0.0° |
| C10 | C11 | C23 | N7 | 179.4° | 179.7° |
| C10 | C11 | N7 | C8 | 0.9° | 0.4° |
| C10 | C11 | N7 | C5 | 179.0° | 179.7° |
| C10 | C11 | C23 | H8 | 89.8° | 89.7° |
| C10 | C11 | C23 | H9 | 150.2° | 30.3° |
| C10 | C11 | C23 | H10 | 30.2° | 150.3° |
| C9 | C8 | N7 | C11 | 0.6° | 0.4° |
| C9 | C8 | N7 | C22 | 179.7° | 179.6° |
| C9 | C8 | N7 | C5 | 178.7° | 179.7° |
| C9 | C8 | C22 | H5 | 90.2° | 90.4° |
| C9 | C8 | C22 | H6 | 149.9° | 29.6° |
| C9 | C8 | C22 | H7 | 29.9° | 149.5° |
| C8 | C9 | C10 | H20 | 179.6° | 180.0° |
| C23 | C11 | N7 | C8 | 179.6° | 179.9° |
| C23 | C11 | N7 | C5 | 1.5° | 0.0° |
| C11 | C23 | H8 | H9 | 120.0° | 120.0° |
| C11 | C23 | H8 | H10 | 120.0° | 120.0° |
| C11 | C23 | H9 | H10 | 120.0° | 120.0° |
| C23 | C11 | C10 | H20 | 0.3° | 0.1° |
| C11 | N7 | C8 | C5 | 178.1° | 179.9° |
| C11 | N7 | C8 | C22 | 179.6° | 180.0° |
| C11 | N7 | C5 | C6 | 107.9° | 114.7° |
| C11 | N7 | C5 | C4 | 71.6° | 65.0° |
| N7 | C11 | C23 | H8 | 89.6° | 90.0° |
| N7 | C11 | C23 | H9 | 30.4° | 150.0° |
| N7 | C11 | C23 | H10 | 150.4° | 30.0° |
| N7 | C11 | C10 | H20 | 179.2° | 179.8° |
| C8 | N7 | C5 | C6 | 74.2° | 65.4° |
| C8 | N7 | C5 | C4 | 106.4° | 114.8° |
| N7 | C8 | C22 | H5 | 90.2° | 90.0° |
| N7 | C8 | C22 | H6 | 29.8° | 150.0° |
| N7 | C8 | C22 | H7 | 149.8° | 30.0° |
| C22 | C8 | N7 | C5 | 1.6° | 0.1° |
| C8 | C22 | H5 | H6 | 120.0° | 120.0° |
| C8 | C22 | H5 | H7 | 120.0° | 120.0° |
| C8 | C22 | H6 | H7 | 120.0° | 120.0° |
| N7 | C5 | C6 | C4 | 179.4° | 179.8° |
| N7 | C5 | C6 | C1 | 179.6° | 179.7° |
| N7 | C5 | C4 | C3 | 179.5° | 179.9° |
| N7 | C5 | C4 | H3 | 0.5° | 0.1° |
| N7 | C5 | C6 | H4 | 0.4° | 0.2° |
| C5 | C6 | C1 | H4 | 180.0° | 179.5° |
| C5 | C6 | C1 | C2 | 0.1° | 0.5° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| C6 | C5 | C4 | H3 | 179.9° | 179.7° |
| C1 | C6 | C5 | C4 | 0.2° | 0.5° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.2° | 0.2° |
| C6 | C1 | C2 | CL1 | 178.6° | 179.7° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H2 | 179.8° | 180.0° |
| C4 | C5 | C6 | H4 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | CL1 | 178.8° | 180.0° |
| C1 | C2 | C3 | H2 | 179.7° | 180.0° |
| C2 | C1 | C6 | H4 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | CL1 | 178.5° | 180.0° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C2 | C3 | C4 | H3 | 179.8° | 180.0° |
| CL1 | C2 | C1 | H1 | 1.4° | 0.0° |
| CL1 | C2 | C3 | H2 | 1.5° | 0.0° |
| H1 | C1 | C6 | H4 | 0.1° | 0.3° |
| H2 | C3 | C4 | H3 | 0.1° | 0.0° |
| H5 | C22 | H6 | H7 | 120.0° | 120.0° |
| H8 | C23 | H9 | H10 | 120.0° | 120.0° |
| H11 | C19 | C18 | H16 | 174.2° | 60.8° |
| H11 | C19 | C18 | H17 | 54.3° | 59.3° |
| H12 | C19 | C18 | H16 | 55.3° | 59.0° |
| H12 | C19 | C18 | H17 | 64.6° | 179.2° |
| H13 | C16 | C17 | H15 | 10.0° | 57.6° |
| H13 | C16 | C15 | H18 | 73.5° | 59.2° |
| H13 | C16 | C15 | H19 | 45.2° | 60.8° |
| H14 | C16 | C17 | H15 | 108.8° | 177.7° |
| H14 | C16 | C15 | H18 | 45.3° | 179.2° |
| H14 | C16 | C15 | H19 | 164.0° | 59.2° |
| H15 | C17 | C18 | H16 | 59.1° | 57.6° |
| H15 | C17 | C18 | H17 | 60.8° | 177.7° |
| H15 | C17 | O20 | H24 | 59.1° | 59.9° |
