A1EUD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C17 | sing | 1.89Å | 1.90Å | |
| F | C6 | sing | 1.35Å | 1.35Å | |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| N | C5 | trip | 1.14Å | 1.14Å | |
| C16 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| O | C | doub | 1.22Å | 1.22Å | |
| C5 | C4 | sing | 1.43Å | 1.44Å | |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.49Å | |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| N2 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| C | N1 | sing | 1.35Å | 1.34Å | |
| C19 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C8 | sing | 1.51Å | 1.52Å | |
| N1 | C8 | sing | 1.46Å | 1.47Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.73Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | CL | sing | 1.74Å | 1.73Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C17 | C16 | 120.3° | 120.4° |
| BR | C17 | C18 | 120.1° | 120.4° |
| F | C6 | C7 | 119.5° | 120.1° |
| F | C6 | C4 | 117.7° | 120.0° |
| C7 | C6 | C4 | 122.8° | 119.9° |
| C6 | C7 | C1 | 119.0° | 120.0° |
| C6 | C7 | H9 | 120.5° | 120.0° |
| C6 | C4 | C5 | 120.3° | 120.0° |
| C6 | C4 | C3 | 117.8° | 119.9° |
| C16 | C17 | C18 | 119.6° | 119.2° |
| C17 | C16 | N2 | 122.5° | 120.8° |
| C17 | C16 | H4 | 118.8° | 119.7° |
| C17 | C18 | C19 | 118.4° | 118.4° |
| C17 | C18 | H5 | 120.8° | 120.8° |
| C7 | C1 | C | 116.7° | 120.0° |
| C7 | C1 | C2 | 119.4° | 120.0° |
| C1 | C7 | H9 | 120.5° | 120.0° |
| N | C5 | C4 | 177.7° | 179.9° |
| C16 | N2 | C15 | 118.3° | 121.7° |
| N2 | C16 | H4 | 118.8° | 119.6° |
| O | C | C1 | 120.3° | 120.0° |
| O | C | N1 | 122.5° | 120.0° |
| C5 | C4 | C3 | 121.9° | 120.1° |
| C18 | C19 | C15 | 119.1° | 119.2° |
| C19 | C18 | H5 | 120.8° | 120.8° |
| C18 | C19 | H6 | 120.5° | 120.4° |
| C4 | C3 | C2 | 120.4° | 120.0° |
| C4 | C3 | H8 | 119.8° | 120.0° |
| C | C1 | C2 | 123.9° | 120.0° |
| C1 | C | N1 | 117.2° | 120.0° |
| C1 | C2 | C3 | 120.6° | 120.1° |
| C1 | C2 | H7 | 119.7° | 119.9° |
| N2 | C15 | C19 | 122.1° | 120.8° |
| N2 | C15 | C8 | 116.2° | 119.6° |
| C | N1 | C8 | 123.7° | 120.0° |
| C | N1 | H11 | 118.2° | 120.0° |
| C19 | C15 | C8 | 121.6° | 119.6° |
| C15 | C19 | H6 | 120.4° | 120.4° |
| C3 | C2 | H7 | 119.7° | 120.0° |
| C2 | C3 | H8 | 119.8° | 120.0° |
| C15 | C8 | N1 | 112.8° | 109.5° |
| C15 | C8 | C9 | 111.3° | 109.4° |
| C15 | C8 | H10 | 106.8° | 109.5° |
| N1 | C8 | C9 | 111.3° | 109.5° |
| N1 | C8 | H10 | 107.5° | 109.5° |
| C8 | N1 | H11 | 118.2° | 120.0° |
| C13 | C14 | C9 | 121.1° | 120.1° |
| C14 | C13 | C12 | 119.8° | 120.0° |
| C14 | C13 | H2 | 120.1° | 120.0° |
| C13 | C14 | H3 | 119.4° | 119.9° |
| C14 | C9 | C8 | 121.7° | 120.0° |
| C14 | C9 | C10 | 118.6° | 120.1° |
| C9 | C14 | H3 | 119.5° | 120.0° |
| C8 | C9 | C10 | 119.7° | 120.0° |
| C9 | C8 | H10 | 106.8° | 109.4° |
| C13 | C12 | CL1 | 119.0° | 120.0° |
| C13 | C12 | C11 | 119.7° | 119.9° |
| C12 | C13 | H2 | 120.1° | 120.0° |
| C9 | C10 | C11 | 120.5° | 120.0° |
| C9 | C10 | H1 | 119.8° | 120.0° |
| CL1 | C12 | C11 | 121.2° | 120.1° |
| C12 | C11 | C10 | 120.3° | 120.0° |
| C12 | C11 | CL | 121.1° | 120.0° |
| C10 | C11 | CL | 118.6° | 120.0° |
| C11 | C10 | H1 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C17 | C16 | C18 | 177.2° | 179.8° |
| BR | C17 | C16 | N2 | 175.7° | 180.0° |
| BR | C17 | C18 | C19 | 176.4° | 180.0° |
| BR | C17 | C16 | H4 | 4.3° | 0.2° |
| BR | C17 | C18 | H5 | 3.6° | 0.2° |
| F | C6 | C7 | C4 | 179.3° | 179.6° |
| F | C6 | C7 | C1 | 178.9° | 179.9° |
| F | C6 | C4 | C5 | 3.7° | 0.1° |
| F | C6 | C4 | C3 | 178.4° | 179.8° |
| F | C6 | C7 | H9 | 1.1° | 0.4° |
| C6 | C7 | C1 | H9 | 180.0° | 179.5° |
| C7 | C6 | C4 | C5 | 176.9° | 179.7° |
| C7 | C6 | C4 | C3 | 0.9° | 0.2° |
| C6 | C7 | C1 | C | 178.4° | 179.8° |
| C6 | C7 | C1 | C2 | 0.3° | 0.6° |
| C4 | C6 | C7 | C1 | 0.4° | 0.5° |
| C6 | C4 | C5 | N | 8.3° | 110.1° |
| C6 | C4 | C5 | C3 | 177.8° | 179.9° |
| C6 | C4 | C3 | C2 | 0.7° | 0.0° |
| C6 | C4 | C3 | H8 | 179.3° | 179.9° |
| C4 | C6 | C7 | H9 | 179.6° | 180.0° |
| C17 | C16 | N2 | H4 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 0.8° | 0.2° |
| C17 | C16 | N2 | C15 | 1.4° | 0.0° |
| C16 | C17 | C18 | H5 | 179.1° | 180.0° |
| C18 | C17 | C16 | N2 | 1.5° | 0.2° |
| C17 | C18 | C19 | H5 | 180.0° | 179.8° |
| C17 | C18 | C19 | C15 | 0.1° | 0.0° |
| C18 | C17 | C16 | H4 | 178.5° | 180.0° |
| C17 | C18 | C19 | H6 | 179.9° | 179.9° |
| C7 | C1 | C | O | 17.5° | 179.7° |
| C7 | C1 | C | C2 | 178.6° | 179.7° |
| C7 | C1 | C | N1 | 161.9° | 0.3° |
| C7 | C1 | C2 | C3 | 0.6° | 0.4° |
| C7 | C1 | C2 | H7 | 179.4° | 179.8° |
| N | C5 | C4 | C3 | 169.4° | 70.0° |
| C16 | N2 | C15 | C19 | 0.7° | 0.2° |
| C16 | N2 | C15 | C8 | 176.1° | 180.0° |
| O | C | C1 | N1 | 179.4° | 180.0° |
| O | C | C1 | C2 | 161.2° | 0.0° |
| O | C | N1 | C8 | 20.4° | 0.0° |
| O | C | N1 | H11 | 159.6° | 180.0° |
| C5 | C4 | C3 | C2 | 177.1° | 179.9° |
| C5 | C4 | C3 | H8 | 2.9° | 0.0° |
| C18 | C19 | C15 | N2 | 0.0° | 0.2° |
| C18 | C19 | C15 | H6 | 180.0° | 180.0° |
| C18 | C19 | C15 | C8 | 176.5° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.1° |
| C4 | C3 | C2 | H8 | 180.0° | 179.9° |
| C4 | C3 | C2 | H7 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 178.0° | 179.9° |
| C1 | C | N1 | C8 | 159.0° | 180.0° |
| C | C1 | C2 | H7 | 2.0° | 0.1° |
| C | C1 | C7 | H9 | 1.6° | 0.2° |
| C1 | C | N1 | H11 | 21.1° | 0.0° |
| C2 | C1 | C | N1 | 19.4° | 180.0° |
| C1 | C2 | C3 | H7 | 180.0° | 179.8° |
| C1 | C2 | C3 | H8 | 180.0° | 180.0° |
| C2 | C1 | C7 | H9 | 179.7° | 179.9° |
| N2 | C15 | C19 | C8 | 176.6° | 179.8° |
| N2 | C15 | C8 | N1 | 104.9° | 65.2° |
| N2 | C15 | C8 | C9 | 21.0° | 54.8° |
| C15 | N2 | C16 | H4 | 178.6° | 179.8° |
| N2 | C15 | C19 | H6 | 180.0° | 179.7° |
| N2 | C15 | C8 | H10 | 137.2° | 174.7° |
| C | N1 | C8 | C15 | 47.6° | 155.0° |
| C | N1 | C8 | H11 | 180.0° | 180.0° |
| C | N1 | C8 | C9 | 78.4° | 85.0° |
| C | N1 | C8 | H10 | 165.0° | 35.0° |
| C19 | C15 | C8 | N1 | 71.8° | 115.0° |
| C19 | C15 | C8 | C9 | 162.3° | 125.0° |
| C15 | C19 | C18 | H5 | 179.9° | 179.8° |
| C19 | C15 | C8 | H10 | 46.1° | 5.1° |
| C15 | C8 | N1 | C9 | 125.9° | 120.0° |
| C15 | C8 | N1 | H10 | 117.5° | 120.0° |
| C15 | C8 | C9 | C14 | 79.8° | 100.0° |
| C15 | C8 | C9 | H10 | 116.2° | 120.0° |
| C15 | C8 | C9 | C10 | 100.7° | 80.5° |
| C8 | C15 | C19 | H6 | 3.5° | 0.0° |
| C15 | C8 | N1 | H11 | 132.4° | 25.0° |
| N1 | C8 | C9 | C14 | 46.9° | 140.0° |
| N1 | C8 | C9 | H10 | 117.0° | 120.0° |
| N1 | C8 | C9 | C10 | 132.5° | 39.5° |
| C13 | C14 | C9 | H3 | 180.0° | 179.2° |
| C13 | C14 | C9 | C8 | 179.6° | 180.0° |
| C14 | C13 | C12 | H2 | 180.0° | 179.5° |
| C13 | C14 | C9 | C10 | 0.9° | 0.5° |
| C14 | C13 | C12 | CL1 | 177.7° | 179.5° |
| C14 | C13 | C12 | C11 | 0.9° | 0.5° |
| C14 | C9 | C8 | C10 | 179.5° | 179.4° |
| C9 | C14 | C13 | C12 | 0.3° | 0.8° |
| C14 | C9 | C10 | C11 | 0.3° | 0.0° |
| C14 | C9 | C10 | H1 | 179.7° | 179.6° |
| C9 | C14 | C13 | H2 | 179.6° | 179.7° |
| C14 | C9 | C8 | H10 | 164.0° | 19.9° |
| C8 | C9 | C10 | C11 | 179.8° | 179.4° |
| C8 | C9 | C10 | H1 | 0.2° | 0.2° |
| C8 | C9 | C14 | H3 | 0.4° | 0.8° |
| C9 | C8 | N1 | H11 | 101.7° | 95.0° |
| C13 | C12 | CL1 | C11 | 178.5° | 180.0° |
| C13 | C12 | C11 | C10 | 1.5° | 0.0° |
| C13 | C12 | C11 | CL | 177.1° | 180.0° |
| C12 | C13 | C14 | H3 | 179.7° | 180.0° |
| C9 | C10 | C11 | C12 | 0.9° | 0.3° |
| C9 | C10 | C11 | H1 | 180.0° | 179.6° |
| C9 | C10 | C11 | CL | 177.7° | 179.7° |
| C10 | C9 | C14 | H3 | 179.1° | 179.7° |
| C10 | C9 | C8 | H10 | 15.5° | 159.5° |
| CL1 | C12 | C11 | C10 | 177.0° | 180.0° |
| CL1 | C12 | C11 | CL | 4.4° | 0.0° |
| CL1 | C12 | C13 | H2 | 2.3° | 0.0° |
| C12 | C11 | C10 | CL | 178.6° | 180.0° |
| C12 | C11 | C10 | H1 | 179.1° | 179.9° |
| C11 | C12 | C13 | H2 | 179.1° | 180.0° |
| CL | C11 | C10 | H1 | 2.3° | 0.1° |
| H2 | C13 | C14 | H3 | 0.3° | 0.5° |
| H5 | C18 | C19 | H6 | 0.2° | 0.2° |
| H7 | C2 | C3 | H8 | 0.0° | 0.1° |
| H10 | C8 | N1 | H11 | 14.9° | 145.0° |
