A1L4E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C18 | sing | 1.40Å | 1.33Å | |
| F2 | C18 | sing | 1.40Å | 1.33Å | |
| F1 | C18 | sing | 1.40Å | 1.33Å | |
| C18 | C3 | sing | 1.51Å | 1.51Å | |
| F17 | C2 | sing | 1.35Å | 1.34Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| F15 | C4 | sing | 1.35Å | 1.34Å | |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | F16 | sing | 1.35Å | 1.34Å | |
| C1 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | F14 | sing | 1.35Å | 1.34Å | |
| C6 | O7 | sing | 1.36Å | 1.37Å | |
| O19 | C9 | sing | 1.36Å | 1.36Å | |
| O7 | C8 | sing | 1.36Å | 1.39Å | |
| C9 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C11 | N20 | sing | 1.40Å | 1.47Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| N20 | H4 | sing | 0.97Å | 1.00Å | |
| N20 | H5 | sing | 0.97Å | 1.00Å | |
| O19 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C18 | F2 | 106.4° | 109.4° |
| F3 | C18 | F1 | 106.3° | 109.5° |
| F3 | C18 | C3 | 112.4° | 109.4° |
| F2 | C18 | F1 | 106.5° | 109.5° |
| F2 | C18 | C3 | 112.4° | 109.5° |
| F1 | C18 | C3 | 112.4° | 109.5° |
| C18 | C3 | C2 | 121.7° | 120.0° |
| C18 | C3 | C4 | 121.4° | 119.9° |
| F17 | C2 | C3 | 120.4° | 120.0° |
| F17 | C2 | C1 | 117.9° | 120.0° |
| C2 | C3 | C4 | 116.9° | 120.1° |
| C3 | C2 | C1 | 121.7° | 120.1° |
| C3 | C4 | F15 | 120.4° | 120.0° |
| C3 | C4 | C5 | 121.6° | 120.1° |
| F15 | C4 | C5 | 118.0° | 119.9° |
| C2 | C1 | F16 | 118.8° | 120.0° |
| C2 | C1 | C6 | 120.8° | 119.9° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C4 | C5 | F14 | 119.2° | 120.1° |
| F16 | C1 | C6 | 120.4° | 120.1° |
| C1 | C6 | C5 | 118.1° | 119.9° |
| C1 | C6 | O7 | 122.9° | 120.0° |
| C6 | C5 | F14 | 119.9° | 120.0° |
| C5 | C6 | O7 | 119.1° | 120.1° |
| C6 | O7 | C8 | 124.5° | 118.0° |
| O19 | C9 | C8 | 120.8° | 120.0° |
| O19 | C9 | C10 | 119.7° | 120.0° |
| C9 | O19 | H6 | 109.5° | 113.9° |
| O7 | C8 | C9 | 120.4° | 120.0° |
| O7 | C8 | C13 | 119.8° | 120.0° |
| C8 | C9 | C10 | 119.5° | 120.0° |
| C9 | C8 | C13 | 119.8° | 120.0° |
| C9 | C10 | C11 | 119.5° | 119.9° |
| C9 | C10 | H1 | 120.3° | 120.1° |
| C8 | C13 | C12 | 120.5° | 120.0° |
| C8 | C13 | H3 | 119.7° | 120.0° |
| C10 | C11 | C12 | 121.6° | 119.9° |
| C10 | C11 | N20 | 118.7° | 120.0° |
| C11 | C10 | H1 | 120.2° | 120.0° |
| C13 | C12 | C11 | 119.1° | 120.1° |
| C13 | C12 | H2 | 120.4° | 120.0° |
| C12 | C13 | H3 | 119.7° | 120.0° |
| C12 | C11 | N20 | 119.7° | 120.0° |
| C11 | C12 | H2 | 120.4° | 119.9° |
| C11 | N20 | H4 | 109.5° | 120.0° |
| C11 | N20 | H5 | 109.4° | 120.0° |
| H4 | N20 | H5 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C18 | F2 | F1 | 113.1° | 120.0° |
| F3 | C18 | F2 | C3 | 123.4° | 119.9° |
| F3 | C18 | F1 | C3 | 123.3° | 120.0° |
| F3 | C18 | C3 | C2 | 91.7° | 30.0° |
| F3 | C18 | C3 | C4 | 88.2° | 150.0° |
| F2 | C18 | F1 | C3 | 123.5° | 120.0° |
| F2 | C18 | C3 | C2 | 28.3° | 150.0° |
| F2 | C18 | C3 | C4 | 151.9° | 30.1° |
| F1 | C18 | C3 | C2 | 148.4° | 90.0° |
| F1 | C18 | C3 | C4 | 31.7° | 90.0° |
| C18 | C3 | C2 | F17 | 0.0° | 0.0° |
| C18 | C3 | C2 | C4 | 179.9° | 180.0° |
| C18 | C3 | C4 | F15 | 0.0° | 0.0° |
| C18 | C3 | C2 | C1 | 179.8° | 180.0° |
| C18 | C3 | C4 | C5 | 180.0° | 180.0° |
| F17 | C2 | C3 | C1 | 179.7° | 180.0° |
| F17 | C2 | C3 | C4 | 179.9° | 180.0° |
| F17 | C2 | C1 | F16 | 0.5° | 0.0° |
| F17 | C2 | C1 | C6 | 179.5° | 179.8° |
| C2 | C3 | C4 | F15 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | F16 | 179.7° | 180.0° |
| C3 | C2 | C1 | C6 | 0.7° | 0.2° |
| C3 | C4 | F15 | C5 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | F14 | 179.9° | 179.9° |
| F15 | C4 | C5 | C6 | 179.8° | 179.7° |
| F15 | C4 | C5 | F14 | 0.0° | 0.0° |
| C2 | C1 | F16 | C6 | 179.0° | 179.8° |
| C2 | C1 | C6 | C5 | 0.9° | 0.5° |
| C2 | C1 | C6 | O7 | 179.9° | 179.7° |
| C4 | C5 | C6 | C1 | 0.6° | 0.6° |
| C4 | C5 | C6 | F14 | 179.8° | 179.7° |
| C4 | C5 | C6 | O7 | 179.7° | 179.7° |
| F16 | C1 | C6 | C5 | 179.8° | 179.7° |
| F16 | C1 | C6 | O7 | 1.2° | 0.1° |
| C1 | C6 | C5 | O7 | 179.0° | 179.8° |
| C1 | C6 | C5 | F14 | 179.6° | 179.7° |
| C1 | C6 | O7 | C8 | 34.4° | 90.0° |
| C5 | C6 | O7 | C8 | 144.6° | 89.7° |
| F14 | C5 | C6 | O7 | 0.5° | 0.0° |
| C6 | O7 | C8 | C9 | 41.6° | 179.7° |
| C6 | O7 | C8 | C13 | 137.3° | 0.0° |
| O19 | C9 | C8 | O7 | 1.2° | 0.3° |
| O19 | C9 | C8 | C10 | 178.9° | 180.0° |
| O19 | C9 | C8 | C13 | 179.8° | 180.0° |
| O19 | C9 | C10 | C11 | 179.6° | 179.9° |
| O19 | C9 | C10 | H1 | 0.4° | 0.1° |
| O7 | C8 | C9 | C13 | 179.0° | 179.7° |
| O7 | C8 | C9 | C10 | 179.9° | 179.7° |
| O7 | C8 | C13 | C12 | 179.7° | 179.7° |
| O7 | C8 | C13 | H3 | 0.3° | 0.3° |
| C8 | C9 | C10 | C11 | 0.7° | 0.0° |
| C9 | C8 | C13 | C12 | 0.7° | 0.0° |
| C8 | C9 | C10 | H1 | 179.3° | 179.9° |
| C9 | C8 | C13 | H3 | 179.3° | 180.0° |
| C8 | C9 | O19 | H6 | 180.0° | 90.0° |
| C10 | C9 | C8 | C13 | 0.9° | 0.0° |
| C9 | C10 | C11 | H1 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C9 | C10 | C11 | N20 | 179.8° | 180.0° |
| C10 | C9 | O19 | H6 | 1.1° | 90.0° |
| C8 | C13 | C12 | H3 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 0.2° | 0.1° |
| C8 | C13 | C12 | H2 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | N20 | 180.0° | 179.9° |
| C10 | C11 | C12 | H2 | 180.0° | 180.0° |
| C10 | C11 | N20 | H4 | 180.0° | 0.1° |
| C10 | C11 | N20 | H5 | 60.0° | 180.0° |
| C13 | C12 | C11 | H2 | 180.0° | 180.0° |
| C13 | C12 | C11 | N20 | 180.0° | 179.9° |
| C12 | C11 | C10 | H1 | 179.7° | 179.9° |
| C11 | C12 | C13 | H3 | 179.7° | 180.0° |
| C12 | C11 | N20 | H4 | 0.1° | 180.0° |
| C12 | C11 | N20 | H5 | 120.0° | 0.1° |
| N20 | C11 | C10 | H1 | 0.2° | 0.1° |
| N20 | C11 | C12 | H2 | 0.1° | 0.0° |
| C11 | N20 | H4 | H5 | 120.0° | 179.9° |
| H2 | C12 | C13 | H3 | 0.2° | 0.0° |
