A1ELC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | O | sing | 1.43Å | 1.42Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C17 | doub | 1.21Å | 1.22Å | |
| O | C11 | sing | 1.36Å | 1.37Å | |
| C11 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C8 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C7 | sing | 1.52Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | N2 | sing | 1.35Å | 1.35Å | |
| C7 | N1 | sing | 1.46Å | 1.46Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | CL | sing | 1.74Å | 1.73Å | |
| N2 | C16 | sing | 1.47Å | 1.47Å | |
| N2 | C19 | sing | 1.47Å | 1.47Å | |
| C16 | C5 | sing | 1.51Å | 1.52Å | |
| N1 | C6 | sing | 1.38Å | 1.38Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C21 | sing | 1.41Å | 1.42Å | Aromatic |
| C20 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | N | doub | 1.32Å | 1.32Å | Aromatic |
| C21 | C22 | doub | 1.40Å | 1.41Å | Aromatic |
| C21 | C3 | sing | 1.42Å | 1.42Å | Aromatic |
| C22 | C | sing | 1.36Å | 1.36Å | Aromatic |
| N | C3 | sing | 1.34Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.41Å | 1.41Å | Aromatic |
| C | BR | sing | 1.89Å | 1.90Å | |
| C | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.36Å | 1.36Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å | |
| N1 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O | C11 | 117.5° | 117.0° |
| O | C12 | H2 | 109.5° | 109.5° |
| O | C12 | H3 | 109.4° | 109.4° |
| O | C12 | H4 | 109.5° | 109.5° |
| C9 | C10 | C11 | 119.9° | 119.9° |
| C10 | C9 | C8 | 121.3° | 120.1° |
| C9 | C10 | H1 | 120.1° | 120.0° |
| C10 | C9 | H20 | 119.4° | 120.0° |
| C10 | C11 | O | 124.5° | 120.0° |
| C10 | C11 | C13 | 118.8° | 119.9° |
| C11 | C10 | H1 | 120.0° | 120.1° |
| C9 | C8 | C7 | 121.4° | 120.0° |
| C9 | C8 | C14 | 118.6° | 120.2° |
| C8 | C9 | H20 | 119.4° | 120.0° |
| O1 | C17 | C18 | 121.8° | 120.0° |
| O1 | C17 | N2 | 120.5° | 120.0° |
| O | C11 | C13 | 116.7° | 120.0° |
| C11 | C13 | C14 | 121.2° | 119.9° |
| C11 | C13 | CL | 119.6° | 120.1° |
| C7 | C8 | C14 | 120.0° | 119.9° |
| C8 | C7 | C15 | 113.6° | 108.7° |
| C8 | C7 | N1 | 109.9° | 108.6° |
| C8 | C7 | H19 | 108.2° | 108.5° |
| C8 | C14 | C13 | 120.2° | 120.0° |
| C8 | C14 | H5 | 119.9° | 120.0° |
| C7 | C15 | C16 | 110.7° | 112.4° |
| C15 | C7 | N1 | 108.2° | 113.7° |
| C7 | C15 | H6 | 109.2° | 108.9° |
| C7 | C15 | H7 | 109.2° | 108.9° |
| C15 | C7 | H19 | 108.0° | 108.6° |
| C15 | C16 | N2 | 115.9° | 110.1° |
| C15 | C16 | C5 | 109.0° | 108.7° |
| C16 | C15 | H6 | 109.2° | 108.9° |
| C16 | C15 | H7 | 109.2° | 108.9° |
| C15 | C16 | H8 | 105.8° | 109.6° |
| C18 | C17 | N2 | 117.7° | 120.0° |
| C17 | C18 | H9 | 109.5° | 109.5° |
| C17 | C18 | H10 | 109.5° | 109.5° |
| C17 | C18 | H11 | 109.5° | 109.5° |
| C17 | N2 | C16 | 119.6° | 121.4° |
| C17 | N2 | C19 | 122.9° | 121.4° |
| C7 | N1 | C6 | 124.5° | 112.2° |
| N1 | C7 | H19 | 108.9° | 108.6° |
| C7 | N1 | H21 | 105.6° | 111.0° |
| C14 | C13 | CL | 119.2° | 120.0° |
| C13 | C14 | H5 | 119.9° | 120.0° |
| C16 | N2 | C19 | 117.5° | 117.3° |
| N2 | C16 | C5 | 112.8° | 108.8° |
| N2 | C16 | H8 | 106.5° | 110.0° |
| N2 | C19 | C20 | 109.6° | 108.6° |
| N2 | C19 | H12 | 109.5° | 109.5° |
| N2 | C19 | H13 | 109.4° | 109.8° |
| C16 | C5 | C6 | 118.9° | 115.7° |
| C16 | C5 | C4 | 122.0° | 123.8° |
| C5 | C16 | H8 | 106.0° | 109.6° |
| N1 | C6 | C5 | 120.1° | 117.6° |
| N1 | C6 | C21 | 120.6° | 123.8° |
| C6 | N1 | H21 | 105.6° | 111.0° |
| C19 | C20 | C4 | 109.6° | 110.7° |
| C20 | C19 | H12 | 109.4° | 109.7° |
| C20 | C19 | H13 | 109.5° | 109.6° |
| C19 | C20 | H14 | 109.5° | 109.2° |
| C19 | C20 | H15 | 109.5° | 109.2° |
| C6 | C5 | C4 | 119.0° | 120.5° |
| C5 | C6 | C21 | 119.1° | 118.5° |
| C5 | C4 | C20 | 119.6° | 121.9° |
| C5 | C4 | N | 123.9° | 120.2° |
| C6 | C21 | C22 | 123.9° | 122.2° |
| C6 | C21 | C3 | 116.9° | 118.1° |
| C20 | C4 | N | 116.3° | 117.8° |
| C4 | C20 | H14 | 109.4° | 109.2° |
| C4 | C20 | H15 | 109.4° | 109.2° |
| C4 | N | C3 | 118.2° | 122.6° |
| C22 | C21 | C3 | 119.1° | 119.8° |
| C21 | C22 | C | 119.5° | 119.7° |
| C21 | C22 | H18 | 120.3° | 120.2° |
| C21 | C3 | N | 122.6° | 120.1° |
| C21 | C3 | C2 | 118.8° | 118.9° |
| C22 | C | BR | 119.1° | 119.6° |
| C22 | C | C1 | 122.1° | 120.7° |
| C | C22 | H18 | 120.2° | 120.2° |
| N | C3 | C2 | 118.6° | 121.1° |
| C3 | C2 | C1 | 120.8° | 119.9° |
| C3 | C2 | H17 | 119.6° | 120.0° |
| BR | C | C1 | 118.8° | 119.6° |
| C | C1 | C2 | 119.7° | 121.1° |
| C | C1 | H16 | 120.2° | 119.5° |
| C2 | C1 | H16 | 120.1° | 119.5° |
| C1 | C2 | H17 | 119.6° | 120.1° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H2 | C12 | H4 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 108.8° |
| H9 | C18 | H10 | 109.5° | 109.5° |
| H9 | C18 | H11 | 109.4° | 109.5° |
| H10 | C18 | H11 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.6° |
| H14 | C20 | H15 | 109.4° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | O | C11 | C10 | 69.6° | 0.0° |
| C12 | O | C11 | C13 | 112.9° | 180.0° |
| O | C12 | H2 | H3 | 120.0° | 119.9° |
| O | C12 | H2 | H4 | 120.0° | 120.0° |
| O | C12 | H3 | H4 | 120.0° | 119.9° |
| C9 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | C9 | C8 | H20 | 180.0° | 180.0° |
| C9 | C10 | C11 | O | 176.2° | 180.0° |
| C9 | C10 | C11 | C13 | 1.2° | 0.0° |
| C10 | C9 | C8 | C7 | 177.6° | 180.0° |
| C10 | C9 | C8 | C14 | 1.2° | 0.1° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C11 | O | C13 | 177.5° | 180.0° |
| C10 | C11 | C13 | C14 | 1.4° | 0.0° |
| C10 | C11 | C13 | CL | 177.9° | 180.0° |
| C11 | C10 | C9 | H20 | 179.9° | 180.0° |
| C9 | C8 | C7 | C14 | 178.7° | 179.9° |
| C9 | C8 | C7 | C15 | 27.9° | 79.9° |
| C9 | C8 | C7 | N1 | 149.2° | 44.2° |
| C9 | C8 | C14 | C13 | 0.9° | 0.1° |
| C8 | C9 | C10 | H1 | 179.9° | 179.7° |
| C9 | C8 | C14 | H5 | 179.1° | 180.0° |
| C9 | C8 | C7 | H19 | 92.0° | 162.1° |
| O1 | C17 | C18 | N2 | 179.3° | 180.0° |
| O1 | C17 | N2 | C16 | 5.6° | 3.4° |
| O1 | C17 | N2 | C19 | 176.7° | 176.6° |
| O1 | C17 | C18 | H9 | 0.0° | 95.4° |
| O1 | C17 | C18 | H10 | 120.0° | 24.6° |
| O1 | C17 | C18 | H11 | 120.0° | 144.5° |
| O | C11 | C13 | C14 | 176.2° | 180.0° |
| O | C11 | C13 | CL | 4.5° | 0.0° |
| O | C11 | C10 | H1 | 3.7° | 0.3° |
| C11 | O | C12 | H2 | 180.0° | 60.0° |
| C11 | O | C12 | H3 | 60.0° | 180.0° |
| C11 | O | C12 | H4 | 60.0° | 60.0° |
| C11 | C13 | C14 | C8 | 0.3° | 0.1° |
| C11 | C13 | C14 | CL | 179.3° | 180.0° |
| C13 | C11 | C10 | H1 | 178.8° | 179.7° |
| C11 | C13 | C14 | H5 | 179.6° | 180.0° |
| C8 | C7 | C15 | N1 | 122.3° | 121.1° |
| C8 | C7 | C15 | H19 | 120.0° | 117.9° |
| C8 | C7 | C15 | C16 | 68.4° | 122.5° |
| C8 | C7 | N1 | H19 | 118.3° | 117.9° |
| C7 | C8 | C14 | C13 | 177.8° | 180.0° |
| C8 | C7 | N1 | C6 | 94.2° | 171.1° |
| C7 | C8 | C14 | H5 | 2.1° | 0.1° |
| C8 | C7 | C15 | H6 | 171.4° | 1.7° |
| C8 | C7 | C15 | H7 | 51.8° | 116.8° |
| C7 | C8 | C9 | H20 | 2.4° | 0.0° |
| C8 | C7 | N1 | H21 | 27.8° | 46.2° |
| C14 | C8 | C7 | C15 | 150.9° | 100.0° |
| C14 | C8 | C7 | N1 | 29.5° | 135.9° |
| C8 | C14 | C13 | H5 | 180.0° | 179.9° |
| C8 | C14 | C13 | CL | 178.9° | 179.9° |
| C14 | C8 | C7 | H19 | 89.3° | 18.0° |
| C14 | C8 | C9 | H20 | 178.8° | 179.9° |
| C7 | C15 | C16 | H6 | 120.2° | 120.8° |
| C7 | C15 | C16 | H7 | 120.2° | 120.8° |
| C15 | C7 | N1 | H19 | 117.1° | 121.0° |
| C7 | C15 | C16 | N2 | 173.7° | 163.6° |
| C7 | C15 | C16 | C5 | 57.8° | 44.5° |
| C15 | C7 | N1 | C6 | 30.3° | 50.0° |
| C7 | C15 | H6 | H7 | 119.4° | 118.6° |
| C7 | C15 | C16 | H8 | 55.9° | 75.3° |
| C15 | C7 | N1 | H21 | 152.3° | 74.9° |
| C15 | C16 | N2 | C17 | 73.0° | 16.7° |
| C16 | C15 | C7 | N1 | 53.8° | 1.4° |
| C15 | C16 | N2 | C5 | 126.7° | 119.1° |
| C15 | C16 | N2 | H8 | 117.4° | 120.9° |
| C15 | C16 | N2 | C19 | 109.3° | 163.2° |
| C15 | C16 | C5 | H8 | 113.5° | 119.7° |
| C15 | C16 | C5 | C6 | 36.8° | 48.1° |
| C15 | C16 | C5 | C4 | 146.9° | 131.2° |
| C16 | C15 | H6 | H7 | 119.5° | 118.5° |
| C16 | C15 | C7 | H19 | 171.6° | 119.6° |
| C18 | C17 | N2 | C16 | 173.7° | 176.6° |
| C18 | C17 | N2 | C19 | 4.0° | 3.4° |
| C17 | C18 | H9 | H10 | 120.0° | 120.0° |
| C17 | C18 | H9 | H11 | 120.0° | 120.0° |
| C17 | C18 | H10 | H11 | 120.0° | 120.0° |
| C17 | N2 | C16 | C19 | 177.7° | 179.9° |
| C17 | N2 | C16 | C5 | 160.3° | 135.8° |
| C17 | N2 | C19 | C20 | 122.9° | 115.4° |
| C17 | N2 | C16 | H8 | 44.4° | 104.1° |
| N2 | C17 | C18 | H9 | 179.3° | 84.6° |
| N2 | C17 | C18 | H10 | 59.3° | 155.4° |
| N2 | C17 | C18 | H11 | 60.7° | 35.5° |
| C17 | N2 | C19 | H12 | 117.1° | 124.9° |
| C17 | N2 | C19 | H13 | 2.9° | 4.4° |
| C7 | N1 | C6 | H21 | 122.0° | 124.8° |
| C7 | N1 | C6 | C5 | 9.6° | 50.1° |
| C7 | N1 | C6 | C21 | 175.1° | 129.7° |
| N1 | C7 | C15 | H6 | 66.3° | 119.3° |
| N1 | C7 | C15 | H7 | 174.0° | 122.2° |
| CL | C13 | C14 | H5 | 1.1° | 0.0° |
| N2 | C16 | C5 | H8 | 116.2° | 120.3° |
| C16 | N2 | C19 | C20 | 54.8° | 64.5° |
| N2 | C16 | C5 | C6 | 167.1° | 168.0° |
| N2 | C16 | C5 | C4 | 16.6° | 11.3° |
| N2 | C16 | C15 | H6 | 66.2° | 75.7° |
| N2 | C16 | C15 | H7 | 53.5° | 42.8° |
| C16 | N2 | C19 | H12 | 65.2° | 55.2° |
| C16 | N2 | C19 | H13 | 174.8° | 175.6° |
| C19 | N2 | C16 | C5 | 17.5° | 44.1° |
| N2 | C19 | C20 | H12 | 120.0° | 119.7° |
| N2 | C19 | C20 | H13 | 120.0° | 119.9° |
| N2 | C19 | C20 | C4 | 57.6° | 47.4° |
| C19 | N2 | C16 | H8 | 133.3° | 75.9° |
| N2 | C19 | H12 | H13 | 120.0° | 120.5° |
| N2 | C19 | C20 | H14 | 177.6° | 72.9° |
| N2 | C19 | C20 | H15 | 62.4° | 167.7° |
| C16 | C5 | C6 | N1 | 12.5° | 0.7° |
| C16 | C5 | C6 | C4 | 176.4° | 179.3° |
| C16 | C5 | C6 | C21 | 172.1° | 179.5° |
| C16 | C5 | C4 | C20 | 11.0° | 1.0° |
| C16 | C5 | C4 | N | 172.8° | 179.3° |
| C5 | C16 | C15 | H6 | 62.4° | 165.2° |
| C5 | C16 | C15 | H7 | 177.9° | 76.3° |
| N1 | C6 | C5 | C21 | 175.4° | 179.8° |
| N1 | C6 | C5 | C4 | 171.1° | 178.6° |
| N1 | C6 | C21 | C22 | 10.0° | 0.5° |
| N1 | C6 | C21 | C3 | 172.9° | 179.6° |
| C6 | N1 | C7 | H19 | 147.4° | 71.1° |
| C19 | C20 | C4 | C5 | 26.6° | 19.5° |
| C19 | C20 | C4 | H14 | 120.0° | 120.3° |
| C19 | C20 | C4 | H15 | 120.0° | 120.3° |
| C19 | C20 | C4 | N | 149.9° | 160.7° |
| C20 | C19 | H12 | H13 | 119.9° | 120.4° |
| C19 | C20 | H14 | H15 | 119.9° | 119.4° |
| C6 | C5 | C4 | C20 | 172.7° | 178.3° |
| C6 | C5 | C4 | N | 3.5° | 1.5° |
| C5 | C6 | C21 | C22 | 174.6° | 179.7° |
| C5 | C6 | C21 | C3 | 2.5° | 0.2° |
| C6 | C5 | C16 | H8 | 76.8° | 71.7° |
| C5 | C6 | N1 | H21 | 131.6° | 74.7° |
| C4 | C5 | C6 | C21 | 4.4° | 1.2° |
| C5 | C4 | C20 | N | 176.5° | 179.8° |
| C5 | C4 | N | C3 | 0.6° | 0.6° |
| C4 | C5 | C16 | H8 | 99.5° | 109.0° |
| C5 | C4 | C20 | H14 | 146.6° | 100.8° |
| C5 | C4 | C20 | H15 | 93.5° | 139.8° |
| C6 | C21 | C22 | C3 | 177.0° | 179.9° |
| C6 | C21 | C22 | C | 176.5° | 179.7° |
| C6 | C21 | C3 | N | 0.5° | 0.6° |
| C6 | C21 | C3 | C2 | 177.7° | 179.5° |
| C6 | C21 | C22 | H18 | 3.5° | 0.5° |
| C21 | C6 | N1 | H21 | 53.0° | 105.4° |
| C20 | C4 | N | C3 | 175.8° | 179.2° |
| C4 | C20 | C19 | H12 | 62.4° | 72.2° |
| C4 | C20 | C19 | H13 | 177.6° | 167.3° |
| C4 | C20 | H14 | H15 | 119.9° | 119.4° |
| C4 | N | C3 | C21 | 1.4° | 0.4° |
| C4 | N | C3 | C2 | 176.7° | 179.7° |
| N | C4 | C20 | H14 | 29.9° | 79.0° |
| N | C4 | C20 | H15 | 90.0° | 40.4° |
| C21 | C22 | C | H18 | 180.0° | 179.9° |
| C22 | C21 | C3 | N | 177.7° | 179.5° |
| C22 | C21 | C3 | C2 | 0.5° | 0.4° |
| C21 | C22 | C | BR | 177.5° | 180.0° |
| C21 | C22 | C | C1 | 1.2° | 0.1° |
| C3 | C21 | C22 | C | 0.5° | 0.2° |
| C21 | C3 | N | C2 | 178.1° | 179.9° |
| C21 | C3 | C2 | C1 | 0.8° | 0.3° |
| C21 | C3 | C2 | H17 | 179.2° | 179.6° |
| C3 | C21 | C22 | H18 | 179.5° | 179.6° |
| C22 | C | BR | C1 | 178.7° | 179.9° |
| C22 | C | C1 | C2 | 0.8° | 0.2° |
| C22 | C | C1 | H16 | 179.1° | 179.8° |
| N | C3 | C2 | C1 | 177.4° | 179.6° |
| N | C3 | C2 | H17 | 2.6° | 0.5° |
| C3 | C2 | C1 | C | 0.2° | 0.0° |
| C3 | C2 | C1 | H17 | 180.0° | 179.9° |
| C3 | C2 | C1 | H16 | 179.9° | 180.0° |
| BR | C | C1 | C2 | 177.8° | 179.8° |
| BR | C | C1 | H16 | 2.2° | 0.1° |
| BR | C | C22 | H18 | 2.5° | 0.1° |
| C | C1 | C2 | H16 | 180.0° | 179.9° |
| C | C1 | C2 | H17 | 179.8° | 179.9° |
| C1 | C | C22 | H18 | 178.8° | 180.0° |
| H1 | C10 | C9 | H20 | 0.1° | 0.3° |
| H2 | C12 | H3 | H4 | 120.0° | 120.1° |
| H6 | C15 | C16 | H8 | 176.1° | 45.5° |
| H6 | C15 | C7 | H19 | 51.4° | 119.6° |
| H7 | C15 | C16 | H8 | 64.3° | 164.0° |
| H7 | C15 | C7 | H19 | 68.2° | 1.1° |
| H9 | C18 | H10 | H11 | 120.0° | 120.0° |
| H12 | C19 | C20 | H14 | 57.6° | 167.5° |
| H12 | C19 | C20 | H15 | 177.5° | 48.1° |
| H13 | C19 | C20 | H14 | 62.4° | 47.0° |
| H13 | C19 | C20 | H15 | 57.6° | 72.4° |
| H16 | C1 | C2 | H17 | 0.2° | 0.1° |
| H19 | C7 | N1 | H21 | 90.5° | 164.1° |
