A1CLC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C14 | sing | 1.89Å | 1.89Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C23 | doub | 1.21Å | 1.22Å | |
| C13 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| O1 | C4 | doub | 1.22Å | 1.22Å | |
| C8 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.52Å | 1.52Å | |
| C23 | C18 | sing | 1.47Å | 1.42Å | |
| C12 | C11 | sing | 1.48Å | 1.53Å | |
| C12 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C18 | doub | 1.41Å | 1.53Å | Aromatic |
| C11 | C3 | sing | 1.41Å | 1.52Å | Aromatic |
| C4 | N1 | sing | 1.35Å | 1.34Å | |
| C4 | C3 | sing | 1.48Å | 1.45Å | |
| C5 | N1 | sing | 1.39Å | 1.38Å | |
| C5 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.40Å | 1.35Å | Aromatic |
| C6 | N2 | sing | 1.32Å | 1.32Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C19 | N3 | doub | 1.32Å | 1.37Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C2 | N3 | sing | 1.32Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C14 | C13 | 121.4° | 119.9° |
| BR | C14 | C15 | 118.9° | 119.9° |
| C10 | C9 | C8 | 118.3° | 118.5° |
| C9 | C10 | C5 | 118.8° | 119.0° |
| C9 | C10 | H6 | 120.6° | 120.5° |
| C10 | C9 | H19 | 120.8° | 120.8° |
| C9 | C8 | C6 | 119.6° | 119.3° |
| C9 | C8 | H5 | 120.2° | 120.4° |
| C8 | C9 | H19 | 120.8° | 120.7° |
| C13 | C14 | C15 | 119.7° | 120.2° |
| C14 | C13 | C12 | 121.0° | 119.9° |
| C14 | C13 | H7 | 119.5° | 120.1° |
| C14 | C15 | C16 | 120.2° | 120.2° |
| C14 | C15 | H8 | 119.9° | 119.9° |
| O2 | C23 | C22 | 116.6° | 121.2° |
| O2 | C23 | C18 | 121.6° | 121.2° |
| C13 | C12 | C11 | 120.6° | 120.2° |
| C13 | C12 | C17 | 118.2° | 119.7° |
| C12 | C13 | H7 | 119.5° | 120.1° |
| C10 | C5 | N1 | 122.6° | 119.6° |
| C10 | C5 | N2 | 121.4° | 120.6° |
| C5 | C10 | H6 | 120.6° | 120.5° |
| O1 | C4 | N1 | 115.9° | 120.0° |
| O1 | C4 | C3 | 120.2° | 119.9° |
| C8 | C6 | N2 | 120.9° | 120.8° |
| C8 | C6 | C7 | 120.0° | 119.6° |
| C6 | C8 | H5 | 120.2° | 120.4° |
| C15 | C16 | C17 | 120.0° | 120.2° |
| C16 | C15 | H8 | 119.9° | 119.9° |
| C15 | C16 | H20 | 120.0° | 119.9° |
| C22 | C23 | C18 | 121.9° | 117.7° |
| C23 | C22 | C21 | 111.3° | 107.3° |
| C23 | C22 | H14 | 109.0° | 109.8° |
| C23 | C22 | H15 | 109.0° | 109.9° |
| C23 | C18 | C11 | 122.1° | 119.9° |
| C23 | C18 | C19 | 118.3° | 120.5° |
| C11 | C12 | C17 | 121.2° | 120.1° |
| C12 | C11 | C18 | 112.9° | 121.1° |
| C12 | C11 | C3 | 104.7° | 121.1° |
| C12 | C17 | C16 | 120.8° | 119.9° |
| C12 | C17 | H9 | 119.6° | 120.0° |
| C18 | C11 | C3 | 113.9° | 117.8° |
| C11 | C18 | C19 | 119.6° | 119.7° |
| C11 | C3 | C4 | 115.2° | 120.8° |
| C11 | C3 | C2 | 119.5° | 118.5° |
| N1 | C4 | C3 | 123.9° | 120.0° |
| C4 | N1 | C5 | 125.0° | 120.0° |
| C4 | N1 | H1 | 117.5° | 120.1° |
| C4 | C3 | C2 | 125.3° | 120.7° |
| N1 | C5 | N2 | 115.9° | 119.7° |
| C5 | N1 | H1 | 117.5° | 120.0° |
| C5 | N2 | C6 | 121.0° | 121.7° |
| C22 | C21 | C20 | 107.9° | 109.4° |
| C22 | C21 | H12 | 109.9° | 109.5° |
| C22 | C21 | H13 | 109.9° | 109.5° |
| C21 | C22 | H14 | 109.0° | 109.9° |
| C21 | C22 | H15 | 109.0° | 109.9° |
| C18 | C19 | C20 | 123.1° | 121.2° |
| C18 | C19 | N3 | 120.9° | 120.0° |
| N2 | C6 | C7 | 119.1° | 119.6° |
| C6 | C7 | H2 | 109.5° | 109.5° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C6 | C7 | H4 | 109.4° | 109.4° |
| C16 | C17 | H9 | 119.6° | 120.1° |
| C17 | C16 | H20 | 120.0° | 119.9° |
| C3 | C2 | N3 | 120.1° | 121.3° |
| C3 | C2 | C1 | 126.0° | 119.4° |
| C20 | C19 | N3 | 116.0° | 118.8° |
| C19 | C20 | C21 | 111.9° | 111.3° |
| C19 | C20 | H10 | 108.9° | 109.1° |
| C19 | C20 | H11 | 108.9° | 109.1° |
| C19 | N3 | C2 | 123.6° | 122.8° |
| C21 | C20 | H10 | 108.9° | 109.1° |
| C21 | C20 | H11 | 108.8° | 109.1° |
| C20 | C21 | H12 | 109.8° | 109.5° |
| C20 | C21 | H13 | 109.8° | 109.5° |
| N3 | C2 | C1 | 113.9° | 119.3° |
| C2 | C1 | H16 | 109.5° | 109.5° |
| C2 | C1 | H17 | 109.4° | 109.4° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H10 | C20 | H11 | 109.5° | 109.1° |
| H12 | C21 | H13 | 109.5° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.9° |
| H16 | C1 | H17 | 109.5° | 109.5° |
| H16 | C1 | H18 | 109.5° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C14 | C13 | C15 | 179.4° | 180.0° |
| BR | C14 | C13 | C12 | 179.0° | 180.0° |
| BR | C14 | C15 | C16 | 179.4° | 180.0° |
| BR | C14 | C13 | H7 | 1.0° | 0.2° |
| BR | C14 | C15 | H8 | 0.6° | 0.3° |
| C10 | C9 | C8 | H19 | 180.0° | 180.0° |
| C9 | C10 | C5 | H6 | 180.0° | 180.0° |
| C10 | C9 | C8 | C6 | 0.4° | 0.3° |
| C9 | C10 | C5 | N1 | 177.8° | 179.9° |
| C9 | C10 | C5 | N2 | 1.3° | 0.2° |
| C10 | C9 | C8 | H5 | 179.5° | 179.9° |
| C8 | C9 | C10 | C5 | 1.0° | 0.1° |
| C9 | C8 | C6 | H5 | 180.0° | 179.6° |
| C9 | C8 | C6 | N2 | 0.1° | 0.3° |
| C9 | C8 | C6 | C7 | 179.9° | 179.8° |
| C8 | C9 | C10 | H6 | 179.0° | 180.0° |
| C14 | C13 | C12 | H7 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C14 | C13 | C12 | C11 | 179.8° | 179.8° |
| C14 | C13 | C12 | C17 | 1.1° | 0.2° |
| C13 | C14 | C15 | H8 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.5° | 0.0° |
| C14 | C15 | C16 | H8 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.3° | 0.2° |
| C15 | C14 | C13 | H7 | 179.5° | 179.7° |
| C14 | C15 | C16 | H20 | 179.7° | 179.7° |
| O2 | C23 | C22 | C18 | 179.6° | 180.0° |
| O2 | C23 | C18 | C11 | 1.0° | 11.1° |
| O2 | C23 | C22 | C21 | 150.8° | 137.7° |
| O2 | C23 | C18 | C19 | 179.3° | 168.7° |
| O2 | C23 | C22 | H14 | 88.9° | 102.9° |
| O2 | C23 | C22 | H15 | 30.5° | 18.2° |
| C13 | C12 | C11 | C17 | 178.7° | 180.0° |
| C13 | C12 | C11 | C18 | 88.2° | 115.0° |
| C13 | C12 | C11 | C3 | 147.5° | 65.0° |
| C13 | C12 | C17 | C16 | 1.3° | 0.5° |
| C13 | C12 | C17 | H9 | 178.6° | 180.0° |
| C10 | C5 | N1 | C4 | 52.5° | 174.9° |
| C10 | C5 | N1 | N2 | 176.7° | 179.7° |
| C10 | C5 | N2 | C6 | 1.0° | 0.2° |
| C10 | C5 | N1 | H1 | 127.5° | 5.4° |
| C5 | C10 | C9 | H19 | 179.0° | 180.0° |
| O1 | C4 | C3 | C11 | 2.1° | 90.0° |
| O1 | C4 | N1 | C3 | 179.1° | 180.0° |
| O1 | C4 | N1 | C5 | 0.7° | 4.8° |
| O1 | C4 | C3 | C2 | 179.9° | 90.1° |
| O1 | C4 | N1 | H1 | 179.3° | 174.8° |
| C8 | C6 | N2 | C5 | 0.4° | 0.1° |
| C8 | C6 | N2 | C7 | 180.0° | 179.9° |
| C8 | C6 | C7 | H2 | 180.0° | 89.9° |
| C8 | C6 | C7 | H3 | 60.0° | 30.1° |
| C8 | C6 | C7 | H4 | 60.0° | 150.0° |
| C6 | C8 | C9 | H19 | 179.6° | 179.7° |
| C15 | C16 | C17 | C12 | 1.0° | 0.5° |
| C15 | C16 | C17 | H20 | 180.0° | 179.9° |
| C15 | C16 | C17 | H9 | 179.0° | 180.0° |
| C22 | C23 | C18 | C11 | 179.3° | 168.9° |
| C23 | C22 | C21 | H14 | 120.3° | 119.4° |
| C23 | C22 | C21 | H15 | 120.3° | 119.5° |
| C22 | C23 | C18 | C19 | 0.3° | 11.4° |
| C23 | C22 | C21 | C20 | 53.7° | 63.9° |
| C23 | C22 | C21 | H12 | 173.4° | 176.1° |
| C23 | C22 | C21 | H13 | 66.0° | 56.0° |
| C23 | C22 | H14 | H15 | 119.2° | 121.0° |
| C23 | C18 | C11 | C12 | 72.8° | 0.5° |
| C23 | C18 | C11 | C19 | 179.6° | 179.7° |
| C23 | C18 | C11 | C3 | 168.0° | 179.5° |
| C18 | C23 | C22 | C21 | 28.8° | 42.3° |
| C23 | C18 | C19 | C20 | 0.5° | 0.7° |
| C23 | C18 | C19 | N3 | 179.6° | 179.4° |
| C18 | C23 | C22 | H14 | 91.5° | 77.1° |
| C18 | C23 | C22 | H15 | 149.1° | 161.9° |
| C12 | C11 | C18 | C3 | 119.1° | 180.0° |
| C12 | C11 | C3 | C4 | 66.7° | 0.1° |
| C12 | C11 | C18 | C19 | 107.5° | 179.8° |
| C11 | C12 | C17 | C16 | 179.9° | 179.5° |
| C12 | C11 | C3 | C2 | 111.5° | 180.0° |
| C11 | C12 | C13 | H7 | 0.2° | 0.0° |
| C11 | C12 | C17 | H9 | 0.1° | 0.0° |
| C17 | C12 | C11 | C18 | 93.1° | 65.0° |
| C17 | C12 | C11 | C3 | 31.2° | 115.0° |
| C12 | C17 | C16 | H9 | 180.0° | 179.5° |
| C17 | C12 | C13 | H7 | 178.9° | 180.0° |
| C12 | C17 | C16 | H20 | 179.0° | 179.4° |
| C18 | C11 | C3 | C4 | 169.6° | 179.9° |
| C18 | C11 | C3 | C2 | 12.3° | 0.0° |
| C11 | C18 | C19 | C20 | 179.9° | 179.6° |
| C11 | C18 | C19 | N3 | 0.7° | 0.3° |
| C11 | C3 | C4 | N1 | 176.9° | 90.0° |
| C11 | C3 | C4 | C2 | 178.0° | 179.9° |
| C3 | C11 | C18 | C19 | 11.6° | 0.2° |
| C11 | C3 | C2 | N3 | 0.7° | 0.1° |
| C11 | C3 | C2 | C1 | 179.5° | 179.9° |
| C4 | N1 | C5 | H1 | 180.0° | 179.6° |
| C4 | N1 | C5 | N2 | 130.8° | 4.8° |
| N1 | C4 | C3 | C2 | 1.1° | 89.9° |
| C3 | C4 | N1 | C5 | 178.3° | 175.2° |
| C4 | C3 | C2 | N3 | 178.7° | 180.0° |
| C4 | C3 | C2 | C1 | 2.5° | 0.0° |
| C3 | C4 | N1 | H1 | 1.7° | 5.2° |
| N1 | C5 | N2 | C6 | 177.8° | 179.9° |
| N1 | C5 | C10 | H6 | 2.2° | 0.0° |
| C5 | N2 | C6 | C7 | 179.6° | 180.0° |
| N2 | C5 | N1 | H1 | 49.2° | 174.8° |
| N2 | C5 | C10 | H6 | 178.7° | 179.8° |
| C22 | C21 | C20 | C19 | 53.2° | 54.8° |
| C22 | C21 | C20 | H12 | 119.8° | 120.0° |
| C22 | C21 | C20 | H13 | 119.8° | 120.0° |
| C22 | C21 | C20 | H10 | 173.6° | 175.3° |
| C22 | C21 | C20 | H11 | 67.1° | 65.6° |
| C22 | C21 | H12 | H13 | 120.8° | 120.1° |
| C21 | C22 | H14 | H15 | 119.2° | 121.1° |
| C18 | C19 | C20 | N3 | 179.2° | 179.9° |
| C18 | C19 | C20 | C21 | 27.6° | 22.9° |
| C18 | C19 | N3 | C2 | 14.2° | 0.2° |
| C18 | C19 | C20 | H10 | 147.9° | 143.4° |
| C18 | C19 | C20 | H11 | 92.8° | 97.5° |
| N2 | C6 | C7 | H2 | 0.0° | 89.9° |
| N2 | C6 | C7 | H3 | 120.0° | 150.0° |
| N2 | C6 | C7 | H4 | 120.0° | 30.1° |
| N2 | C6 | C8 | H5 | 179.9° | 180.0° |
| C6 | C7 | H2 | H3 | 120.0° | 120.0° |
| C6 | C7 | H2 | H4 | 120.0° | 120.0° |
| C6 | C7 | H3 | H4 | 120.0° | 119.9° |
| C7 | C6 | C8 | H5 | 0.1° | 0.2° |
| C17 | C16 | C15 | H8 | 179.7° | 180.0° |
| C3 | C2 | N3 | C19 | 13.4° | 0.0° |
| C3 | C2 | N3 | C1 | 178.9° | 180.0° |
| C3 | C2 | C1 | H16 | 178.8° | 89.9° |
| C3 | C2 | C1 | H17 | 61.1° | 30.1° |
| C3 | C2 | C1 | H18 | 58.8° | 150.0° |
| C19 | C20 | C21 | H10 | 120.4° | 120.4° |
| C19 | C20 | C21 | H11 | 120.4° | 120.4° |
| C20 | C19 | N3 | C2 | 166.6° | 179.7° |
| C19 | C20 | H10 | H11 | 118.9° | 119.1° |
| C19 | C20 | C21 | H12 | 173.0° | 174.8° |
| C19 | C20 | C21 | H13 | 66.6° | 65.2° |
| N3 | C19 | C20 | C21 | 151.6° | 157.2° |
| C19 | N3 | C2 | C1 | 165.5° | 180.0° |
| N3 | C19 | C20 | H10 | 31.3° | 36.7° |
| N3 | C19 | C20 | H11 | 88.0° | 82.4° |
| C21 | C20 | H10 | H11 | 118.9° | 119.1° |
| C20 | C21 | H12 | H13 | 120.7° | 120.0° |
| C20 | C21 | C22 | H14 | 66.6° | 55.5° |
| C20 | C21 | C22 | H15 | 174.0° | 176.5° |
| N3 | C2 | C1 | H16 | 0.0° | 90.0° |
| N3 | C2 | C1 | H17 | 120.0° | 150.0° |
| N3 | C2 | C1 | H18 | 120.0° | 30.0° |
| C2 | C1 | H16 | H17 | 120.0° | 119.9° |
| C2 | C1 | H16 | H18 | 120.0° | 120.0° |
| C2 | C1 | H17 | H18 | 120.0° | 120.0° |
| H2 | C7 | H3 | H4 | 120.0° | 120.0° |
| H5 | C8 | C9 | H19 | 0.5° | 0.1° |
| H6 | C10 | C9 | H19 | 1.0° | 0.0° |
| H8 | C15 | C16 | H20 | 0.3° | 0.1° |
| H9 | C17 | C16 | H20 | 1.0° | 0.1° |
| H10 | C20 | C21 | H12 | 66.7° | 64.8° |
| H10 | C20 | C21 | H13 | 53.8° | 55.3° |
| H11 | C20 | C21 | H12 | 52.6° | 54.4° |
| H11 | C20 | C21 | H13 | 173.1° | 174.4° |
| H12 | C21 | C22 | H14 | 53.1° | 64.5° |
| H12 | C21 | C22 | H15 | 66.3° | 56.6° |
| H13 | C21 | C22 | H14 | 173.7° | 175.4° |
| H13 | C21 | C22 | H15 | 54.2° | 63.5° |
| H16 | C1 | H17 | H18 | 120.0° | 120.0° |
