A1L04
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C3 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | O22 | sing | 1.36Å | 1.36Å | |
| C6 | C9 | sing | 1.47Å | 1.46Å | |
| CL2 | C17 | sing | 1.74Å | 1.74Å | |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | O10 | sing | 1.35Å | 1.35Å | Aromatic |
| C9 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.48Å | 1.48Å | |
| O10 | N11 | sing | 1.21Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.42Å | 1.41Å | Aromatic |
| N11 | C12 | doub | 1.30Å | 1.30Å | Aromatic |
| C12 | C23 | sing | 1.51Å | 1.49Å | |
| F25 | C23 | sing | 1.40Å | 1.33Å | |
| C23 | F24 | sing | 1.40Å | 1.32Å | |
| C23 | F26 | sing | 1.40Å | 1.33Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| O21 | H8 | sing | 0.97Å | 0.95Å | |
| O22 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C3 | C2 | 119.8° | 119.9° |
| O21 | C3 | C4 | 119.8° | 119.9° |
| C3 | O21 | H8 | 109.5° | 114.0° |
| C2 | C3 | C4 | 120.4° | 120.3° |
| C3 | C2 | C1 | 119.8° | 120.3° |
| C3 | C2 | H2 | 120.1° | 119.9° |
| C3 | C4 | C5 | 119.7° | 120.1° |
| C3 | C4 | H3 | 120.1° | 120.0° |
| C2 | C1 | C6 | 120.7° | 119.9° |
| C2 | C1 | H1 | 119.7° | 120.1° |
| C1 | C2 | H2 | 120.1° | 119.8° |
| C4 | C5 | C6 | 120.6° | 119.8° |
| C4 | C5 | O22 | 118.4° | 120.2° |
| C5 | C4 | H3 | 120.2° | 119.9° |
| C1 | C6 | C5 | 118.8° | 119.7° |
| C1 | C6 | C9 | 120.4° | 120.2° |
| C6 | C1 | H1 | 119.6° | 120.0° |
| C6 | C5 | O22 | 121.0° | 120.1° |
| C5 | C6 | C9 | 120.8° | 120.1° |
| C5 | O22 | H9 | 109.5° | 114.0° |
| C6 | C9 | O10 | 115.6° | 127.2° |
| C6 | C9 | C13 | 136.2° | 127.1° |
| CL2 | C17 | C16 | 119.2° | 119.9° |
| CL2 | C17 | C18 | 119.5° | 119.8° |
| C17 | C16 | C15 | 119.2° | 120.1° |
| C16 | C17 | C18 | 121.3° | 120.3° |
| C17 | C16 | H5 | 120.4° | 120.0° |
| C16 | C15 | C14 | 121.1° | 119.9° |
| C16 | C15 | H4 | 119.5° | 120.1° |
| C15 | C16 | H5 | 120.4° | 119.9° |
| C17 | C18 | C19 | 119.2° | 120.1° |
| C17 | C18 | H7 | 120.4° | 120.0° |
| C15 | C14 | C19 | 118.2° | 119.8° |
| C15 | C14 | C13 | 121.0° | 120.1° |
| C14 | C15 | H4 | 119.5° | 120.0° |
| O10 | C9 | C13 | 108.2° | 105.7° |
| C9 | O10 | N11 | 108.5° | 111.8° |
| C9 | C13 | C14 | 128.1° | 128.3° |
| C9 | C13 | C12 | 106.1° | 103.5° |
| C18 | C19 | C14 | 121.0° | 119.9° |
| C18 | C19 | H6 | 119.5° | 120.1° |
| C19 | C18 | H7 | 120.4° | 119.9° |
| C19 | C14 | C13 | 120.8° | 120.1° |
| C14 | C19 | H6 | 119.5° | 120.0° |
| C14 | C13 | C12 | 125.8° | 128.2° |
| O10 | N11 | C12 | 106.9° | 112.6° |
| C13 | C12 | N11 | 110.3° | 106.5° |
| C13 | C12 | C23 | 130.8° | 126.8° |
| N11 | C12 | C23 | 118.9° | 126.7° |
| C12 | C23 | F25 | 112.4° | 109.5° |
| C12 | C23 | F24 | 112.3° | 109.4° |
| C12 | C23 | F26 | 112.6° | 109.5° |
| F25 | C23 | F24 | 106.6° | 109.5° |
| F25 | C23 | F26 | 106.6° | 109.5° |
| F24 | C23 | F26 | 105.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C3 | C2 | C4 | 179.9° | 180.0° |
| O21 | C3 | C2 | C1 | 179.9° | 180.0° |
| O21 | C3 | C4 | C5 | 179.7° | 180.0° |
| O21 | C3 | C2 | H2 | 0.1° | 0.0° |
| O21 | C3 | C4 | H3 | 0.3° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C1 | C6 | 0.8° | 0.0° |
| C3 | C2 | C1 | H1 | 179.3° | 179.7° |
| C2 | C3 | C4 | H3 | 179.6° | 180.0° |
| C2 | C3 | O21 | H8 | 180.0° | 90.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | O22 | 179.4° | 179.9° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C4 | C3 | O21 | H8 | 0.1° | 90.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 1.3° | 0.1° |
| C2 | C1 | C6 | C9 | 179.0° | 179.7° |
| C4 | C5 | C6 | C1 | 1.1° | 0.1° |
| C4 | C5 | C6 | O22 | 179.2° | 179.9° |
| C4 | C5 | C6 | C9 | 178.8° | 179.7° |
| C4 | C5 | O22 | H9 | 180.0° | 90.0° |
| C1 | C6 | C5 | C9 | 177.7° | 179.6° |
| C1 | C6 | C5 | O22 | 179.7° | 180.0° |
| C1 | C6 | C9 | O10 | 139.3° | 180.0° |
| C1 | C6 | C9 | C13 | 39.5° | 0.1° |
| C6 | C1 | C2 | H2 | 179.2° | 179.9° |
| C5 | C6 | C9 | O10 | 38.4° | 0.4° |
| C5 | C6 | C9 | C13 | 142.8° | 179.7° |
| C5 | C6 | C1 | H1 | 178.7° | 179.7° |
| C6 | C5 | C4 | H3 | 179.8° | 179.9° |
| C6 | C5 | O22 | H9 | 0.8° | 90.1° |
| O22 | C5 | C6 | C9 | 2.0° | 0.4° |
| O22 | C5 | C4 | H3 | 0.6° | 0.0° |
| C6 | C9 | O10 | C13 | 179.1° | 179.9° |
| C6 | C9 | C13 | C14 | 1.1° | 0.1° |
| C6 | C9 | O10 | N11 | 179.4° | 179.7° |
| C6 | C9 | C13 | C12 | 179.1° | 179.9° |
| C9 | C6 | C1 | H1 | 1.0° | 0.0° |
| CL2 | C17 | C16 | C18 | 179.9° | 180.0° |
| CL2 | C17 | C16 | C15 | 179.8° | 180.0° |
| CL2 | C17 | C18 | C19 | 180.0° | 180.0° |
| CL2 | C17 | C16 | H5 | 0.2° | 0.1° |
| CL2 | C17 | C18 | H7 | 0.0° | 0.0° |
| C17 | C16 | C15 | H5 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.4° | 0.1° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C15 | H4 | 179.6° | 180.0° |
| C16 | C17 | C18 | H7 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.1° |
| C16 | C15 | C14 | H4 | 180.0° | 179.9° |
| C16 | C15 | C14 | C19 | 0.4° | 0.1° |
| C16 | C15 | C14 | C13 | 179.8° | 179.7° |
| C17 | C18 | C19 | H7 | 180.0° | 180.0° |
| C17 | C18 | C19 | C14 | 0.1° | 0.0° |
| C18 | C17 | C16 | H5 | 179.8° | 179.9° |
| C17 | C18 | C19 | H6 | 179.9° | 179.7° |
| C15 | C14 | C13 | C9 | 65.6° | 65.2° |
| C15 | C14 | C19 | C18 | 0.1° | 0.0° |
| C15 | C14 | C19 | C13 | 179.8° | 179.8° |
| C15 | C14 | C13 | C12 | 114.6° | 114.7° |
| C14 | C15 | C16 | H5 | 179.6° | 180.0° |
| C15 | C14 | C19 | H6 | 179.9° | 179.7° |
| O10 | C9 | C13 | C14 | 180.0° | 180.0° |
| O10 | C9 | C13 | C12 | 0.2° | 0.0° |
| C9 | O10 | N11 | C12 | 0.2° | 0.4° |
| C9 | C13 | C14 | C19 | 114.6° | 115.0° |
| C9 | C13 | C14 | C12 | 179.8° | 180.0° |
| C13 | C9 | O10 | N11 | 0.2° | 0.3° |
| C9 | C13 | C12 | N11 | 0.1° | 0.2° |
| C9 | C13 | C12 | C23 | 179.9° | 180.0° |
| C18 | C19 | C14 | H6 | 180.0° | 179.7° |
| C18 | C19 | C14 | C13 | 179.9° | 179.8° |
| C19 | C14 | C13 | C12 | 65.2° | 65.1° |
| C19 | C14 | C15 | H4 | 179.6° | 180.0° |
| C14 | C19 | C18 | H7 | 179.9° | 180.0° |
| C14 | C13 | C12 | N11 | 179.9° | 179.8° |
| C14 | C13 | C12 | C23 | 0.2° | 0.1° |
| C13 | C14 | C15 | H4 | 0.2° | 0.2° |
| C13 | C14 | C19 | H6 | 0.1° | 0.1° |
| O10 | N11 | C12 | C13 | 0.1° | 0.4° |
| O10 | N11 | C12 | C23 | 179.8° | 179.8° |
| C13 | C12 | N11 | C23 | 179.9° | 179.8° |
| C13 | C12 | C23 | F25 | 29.0° | 150.0° |
| C13 | C12 | C23 | F24 | 91.2° | 90.1° |
| C13 | C12 | C23 | F26 | 149.4° | 30.0° |
| N11 | C12 | C23 | F25 | 151.1° | 30.2° |
| N11 | C12 | C23 | F24 | 88.7° | 89.7° |
| N11 | C12 | C23 | F26 | 30.8° | 150.2° |
| C12 | C23 | F25 | F24 | 123.4° | 119.9° |
| C12 | C23 | F25 | F26 | 123.8° | 120.0° |
| C12 | C23 | F24 | F26 | 123.3° | 120.0° |
| F25 | C23 | F24 | F26 | 113.2° | 120.1° |
| H1 | C1 | C2 | H2 | 0.7° | 0.3° |
| H4 | C15 | C16 | H5 | 0.4° | 0.1° |
| H6 | C19 | C18 | H7 | 0.1° | 0.3° |
