3AE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F01 | C07 | sing | 1.40Å | 1.32Å | |
| F | C07 | sing | 1.40Å | 1.33Å | |
| F02 | C07 | sing | 1.40Å | 1.33Å | |
| C07 | C05 | sing | 1.51Å | 1.51Å | |
| C05 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C02 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.48Å | 1.51Å | |
| C03 | O01 | doub | 1.21Å | 1.26Å | |
| C03 | O | sing | 1.35Å | 1.25Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| O | H2 | sing | 0.97Å | 0.95Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C07 | F | 107.8° | 109.5° |
| F01 | C07 | F02 | 108.1° | 109.5° |
| F01 | C07 | C05 | 109.8° | 109.5° |
| F | C07 | F02 | 106.5° | 109.5° |
| F | C07 | C05 | 111.4° | 109.5° |
| F02 | C07 | C05 | 113.0° | 109.4° |
| C07 | C05 | C | 118.2° | 119.8° |
| C07 | C05 | C04 | 123.5° | 119.9° |
| C | C05 | C04 | 118.2° | 120.3° |
| C05 | C | C01 | 120.4° | 120.1° |
| C05 | C | H5 | 119.8° | 119.9° |
| C05 | C04 | C06 | 122.1° | 120.2° |
| C05 | C04 | H3 | 118.9° | 119.9° |
| C | C01 | C02 | 121.6° | 119.9° |
| C | C01 | H1 | 119.2° | 120.1° |
| C01 | C | H5 | 119.8° | 119.9° |
| C04 | C06 | C02 | 118.8° | 119.8° |
| C06 | C04 | H3 | 118.9° | 119.9° |
| C04 | C06 | H4 | 120.6° | 120.1° |
| C01 | C02 | C06 | 118.9° | 119.7° |
| C01 | C02 | C03 | 118.1° | 120.2° |
| C02 | C01 | H1 | 119.2° | 120.1° |
| C06 | C02 | C03 | 123.0° | 120.1° |
| C02 | C06 | H4 | 120.6° | 120.1° |
| C02 | C03 | O01 | 122.3° | 120.0° |
| C02 | C03 | O | 119.7° | 120.0° |
| O01 | C03 | O | 118.0° | 120.0° |
| C03 | O | H2 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C07 | F | F02 | 115.8° | 120.0° |
| F01 | C07 | F | C05 | 120.6° | 120.0° |
| F01 | C07 | F02 | C05 | 121.8° | 120.0° |
| F01 | C07 | C05 | C | 97.9° | 90.0° |
| F01 | C07 | C05 | C04 | 81.6° | 89.5° |
| F | C07 | F02 | C05 | 122.7° | 120.0° |
| F | C07 | C05 | C | 21.5° | 30.0° |
| F | C07 | C05 | C04 | 159.0° | 150.5° |
| F02 | C07 | C05 | C | 141.3° | 150.0° |
| F02 | C07 | C05 | C04 | 39.2° | 30.5° |
| C07 | C05 | C | C04 | 179.5° | 179.5° |
| C07 | C05 | C | C01 | 179.5° | 180.0° |
| C07 | C05 | C04 | C06 | 179.6° | 179.7° |
| C07 | C05 | C04 | H3 | 0.3° | 0.2° |
| C07 | C05 | C | H5 | 0.5° | 0.5° |
| C05 | C | C01 | H5 | 180.0° | 179.4° |
| C | C05 | C04 | C06 | 0.1° | 0.8° |
| C05 | C | C01 | C02 | 0.0° | 0.0° |
| C05 | C | C01 | H1 | 180.0° | 179.7° |
| C | C05 | C04 | H3 | 179.9° | 179.7° |
| C04 | C05 | C | C01 | 0.0° | 0.5° |
| C05 | C04 | C06 | H3 | 180.0° | 179.5° |
| C05 | C04 | C06 | C02 | 0.3° | 0.5° |
| C05 | C04 | C06 | H4 | 179.7° | 179.6° |
| C04 | C05 | C | H5 | 180.0° | 180.0° |
| C | C01 | C02 | H1 | 180.0° | 179.8° |
| C | C01 | C02 | C06 | 0.2° | 0.2° |
| C | C01 | C02 | C03 | 178.8° | 179.7° |
| C04 | C06 | C02 | C01 | 0.3° | 0.1° |
| C04 | C06 | C02 | H4 | 180.0° | 179.9° |
| C04 | C06 | C02 | C03 | 178.9° | 180.0° |
| C01 | C02 | C06 | C03 | 178.6° | 179.9° |
| C01 | C02 | C03 | O01 | 13.3° | 0.0° |
| C01 | C02 | C03 | O | 168.0° | 180.0° |
| C01 | C02 | C06 | H4 | 179.7° | 180.0° |
| C02 | C01 | C | H5 | 180.0° | 179.5° |
| C06 | C02 | C03 | O01 | 165.3° | 179.9° |
| C06 | C02 | C03 | O | 13.3° | 0.1° |
| C06 | C02 | C01 | H1 | 179.8° | 180.0° |
| C02 | C06 | C04 | H3 | 179.7° | 180.0° |
| C02 | C03 | O01 | O | 178.7° | 180.0° |
| C03 | C02 | C01 | H1 | 1.2° | 0.1° |
| C02 | C03 | O | H2 | 178.7° | 180.0° |
| C03 | C02 | C06 | H4 | 1.1° | 0.1° |
| O01 | C03 | O | H2 | 0.0° | 0.0° |
| H1 | C01 | C | H5 | 0.0° | 0.3° |
| H3 | C04 | C06 | H4 | 0.3° | 0.1° |
