A1IF1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.21Å | |
| C | C1 | sing | 1.47Å | 1.46Å | |
| F | C8 | sing | 1.35Å | 1.35Å | |
| C1 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.48Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C | O2 | sing | 1.35Å | 22.70Å | |
| O2 | C9 | sing | 1.36Å | 0.00Å | |
| C9 | C10 | sing | 1.39Å | 0.00Å | Aromatic |
| C10 | N1 | doub | 1.32Å | 0.00Å | Aromatic |
| N1 | C12 | sing | 1.32Å | 0.00Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 0.00Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 0.00Å | Aromatic |
| C14 | C9 | doub | 1.39Å | 0.00Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 0.00Å | |
| C10 | H9 | sing | 1.08Å | 0.00Å | |
| C12 | H10 | sing | 1.08Å | 0.00Å | |
| C14 | H11 | sing | 1.08Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 122.4° | 120.0° |
| O | C | O2 | 78.6° | 120.0° |
| C | C1 | C8 | 122.8° | 120.1° |
| C | C1 | C2 | 118.5° | 120.1° |
| C1 | C | O2 | 133.8° | 120.0° |
| F | C8 | C1 | 117.7° | 120.1° |
| F | C8 | C7 | 118.6° | 120.1° |
| C8 | C1 | C2 | 116.0° | 119.8° |
| C1 | C8 | C7 | 123.7° | 119.8° |
| C1 | C2 | C3 | 121.8° | 119.9° |
| C1 | C2 | H1 | 119.1° | 120.1° |
| C8 | C7 | C4 | 118.3° | 120.1° |
| C8 | C7 | H8 | 120.9° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.1° |
| C3 | C2 | H1 | 119.1° | 120.0° |
| C2 | C3 | H2 | 120.1° | 119.9° |
| C7 | C4 | C3 | 120.2° | 120.2° |
| C7 | C4 | O1 | 124.6° | 119.9° |
| C4 | C7 | H8 | 120.8° | 119.9° |
| C3 | C4 | O1 | 115.2° | 119.8° |
| C4 | C3 | H2 | 120.1° | 120.0° |
| C4 | O1 | C5 | 117.9° | 117.0° |
| O1 | C5 | C6 | 106.7° | 109.5° |
| O1 | C5 | H4 | 110.2° | 109.4° |
| O1 | C5 | H3 | 110.1° | 109.5° |
| C6 | C5 | H4 | 110.1° | 109.5° |
| C6 | C5 | H3 | 110.2° | 109.5° |
| C5 | C6 | H7 | 109.5° | 109.4° |
| C5 | C6 | H6 | 109.5° | 109.4° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| H4 | C5 | H3 | 109.5° | 109.5° |
| H7 | C6 | H6 | 109.5° | 109.5° |
| H7 | C6 | H5 | 109.5° | 109.5° |
| H6 | C6 | H5 | 109.5° | 109.5° |
| C | O2 | C9 | 90.0° | 117.0° |
| O2 | C9 | C10 | 90.0° | 120.5° |
| O2 | C9 | C14 | 90.0° | 120.4° |
| C9 | C10 | N1 | 90.0° | 120.7° |
| C10 | C9 | C14 | 90.0° | 119.1° |
| C9 | C10 | H9 | 90.0° | 119.6° |
| C10 | N1 | C12 | 90.0° | 121.8° |
| N1 | C10 | H9 | 90.0° | 119.7° |
| N1 | C12 | C13 | 90.0° | 120.9° |
| N1 | C12 | H10 | 90.0° | 119.5° |
| C12 | C13 | C14 | 90.0° | 119.2° |
| C12 | C13 | CL1 | 90.0° | 120.4° |
| C13 | C12 | H10 | 90.0° | 119.6° |
| C13 | C14 | C9 | 90.0° | 118.3° |
| C14 | C13 | CL1 | 90.0° | 120.4° |
| C13 | C14 | H11 | 90.0° | 120.8° |
| C9 | C14 | H11 | 90.0° | 120.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | O2 | 106.6° | 179.9° |
| O | C | C1 | C8 | 176.4° | 0.0° |
| O | C | C1 | C2 | 15.4° | 180.0° |
| O | C | O2 | C9 | 90.0° | 4.9° |
| C | C1 | C8 | F | 16.1° | 0.0° |
| C | C1 | C8 | C2 | 161.4° | 179.9° |
| C | C1 | C8 | C7 | 163.3° | 180.0° |
| C | C1 | C2 | C3 | 163.2° | 179.7° |
| C | C1 | C2 | H1 | 16.8° | 0.1° |
| C1 | C | O2 | C9 | 90.0° | 175.1° |
| F | C8 | C1 | C7 | 179.4° | 179.9° |
| F | C8 | C1 | C2 | 177.5° | 179.9° |
| F | C8 | C7 | C4 | 178.2° | 179.9° |
| F | C8 | C7 | H8 | 1.9° | 0.0° |
| C8 | C1 | C2 | C3 | 0.9° | 0.3° |
| C1 | C8 | C7 | C4 | 1.2° | 0.0° |
| C1 | C8 | C7 | H8 | 178.8° | 180.0° |
| C8 | C1 | C2 | H1 | 179.1° | 180.0° |
| C8 | C1 | C | O2 | 69.8° | 180.0° |
| C2 | C1 | C8 | C7 | 1.9° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 0.6° | 0.6° |
| C1 | C2 | C3 | H2 | 179.4° | 180.0° |
| C2 | C1 | C | O2 | 91.2° | 0.1° |
| C8 | C7 | C4 | H8 | 180.0° | 180.0° |
| C8 | C7 | C4 | C3 | 0.5° | 0.3° |
| C8 | C7 | C4 | O1 | 178.8° | 180.0° |
| C2 | C3 | C4 | C7 | 1.3° | 0.6° |
| C2 | C3 | C4 | H2 | 180.0° | 179.4° |
| C2 | C3 | C4 | O1 | 178.0° | 179.7° |
| C7 | C4 | C3 | O1 | 179.4° | 179.7° |
| C7 | C4 | O1 | C5 | 1.7° | 180.0° |
| C7 | C4 | C3 | H2 | 178.7° | 180.0° |
| C3 | C4 | O1 | C5 | 177.6° | 0.3° |
| C3 | C4 | C7 | H8 | 179.5° | 179.7° |
| C4 | C3 | C2 | H1 | 179.4° | 179.7° |
| C4 | O1 | C5 | C6 | 178.2° | 180.0° |
| C4 | O1 | C5 | H4 | 62.3° | 60.0° |
| C4 | O1 | C5 | H3 | 58.6° | 60.0° |
| O1 | C4 | C7 | H8 | 1.2° | 0.0° |
| O1 | C4 | C3 | H2 | 2.0° | 0.3° |
| O1 | C5 | C6 | H4 | 119.6° | 119.9° |
| O1 | C5 | C6 | H3 | 119.6° | 120.0° |
| O1 | C5 | H4 | H3 | 121.3° | 120.0° |
| O1 | C5 | C6 | H7 | 180.0° | 60.1° |
| O1 | C5 | C6 | H6 | 60.0° | 180.0° |
| O1 | C5 | C6 | H5 | 60.0° | 59.9° |
| C6 | C5 | H4 | H3 | 121.3° | 120.0° |
| C5 | C6 | H7 | H6 | 120.0° | 119.9° |
| C5 | C6 | H7 | H5 | 120.0° | 120.0° |
| C5 | C6 | H6 | H5 | 120.0° | 120.0° |
| H4 | C5 | C6 | H7 | 60.4° | 180.0° |
| H4 | C5 | C6 | H6 | 179.6° | 60.1° |
| H4 | C5 | C6 | H5 | 59.6° | 60.0° |
| H3 | C5 | C6 | H7 | 60.4° | 60.0° |
| H3 | C5 | C6 | H6 | 59.5° | 60.0° |
| H3 | C5 | C6 | H5 | 179.6° | 180.0° |
| H7 | C6 | H6 | H5 | 120.0° | 120.0° |
| H1 | C2 | C3 | H2 | 0.6° | 0.3° |
| C | O2 | C9 | C10 | 90.0° | 102.9° |
| C | O2 | C9 | C14 | 90.0° | 76.7° |
| O2 | C9 | C10 | C14 | 90.0° | 179.6° |
| O2 | C9 | C10 | N1 | 90.0° | 180.0° |
| O2 | C9 | C14 | C13 | 90.0° | 179.7° |
| O2 | C9 | C10 | H9 | 90.0° | 0.1° |
| O2 | C9 | C14 | H11 | 90.0° | 0.4° |
| C9 | C10 | N1 | H9 | 90.0° | 179.9° |
| C9 | C10 | N1 | C12 | 90.0° | 0.1° |
| C10 | C9 | C14 | C13 | 90.0° | 0.6° |
| C10 | C9 | C14 | H11 | 90.0° | 180.0° |
| C10 | N1 | C12 | C13 | 90.0° | 0.1° |
| N1 | C10 | C9 | C14 | 90.0° | 0.4° |
| C10 | N1 | C12 | H10 | 90.0° | 180.0° |
| N1 | C12 | C13 | H10 | 90.0° | 180.0° |
| N1 | C12 | C13 | C14 | 90.0° | 0.3° |
| N1 | C12 | C13 | CL1 | 90.0° | 179.9° |
| C12 | N1 | C10 | H9 | 90.0° | 180.0° |
| C12 | C13 | C14 | CL1 | 90.0° | 179.8° |
| C12 | C13 | C14 | C9 | 90.0° | 0.6° |
| C12 | C13 | C14 | H11 | 90.0° | 180.0° |
| C13 | C14 | C9 | H11 | 90.0° | 179.4° |
| C14 | C13 | C12 | H10 | 90.0° | 179.7° |
| C9 | C14 | C13 | CL1 | 90.0° | 179.6° |
| C14 | C9 | C10 | H9 | 90.0° | 179.7° |
| CL1 | C13 | C12 | H10 | 90.0° | 0.0° |
| CL1 | C13 | C14 | H11 | 90.0° | 0.3° |
