TFA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.63Å | |
| C1 | O | doub | 1.21Å | 1.25Å | |
| C1 | OXT | sing | 1.34Å | 1.37Å | |
| C2 | F1 | sing | 1.40Å | 1.35Å | |
| C2 | F2 | sing | 1.40Å | 1.37Å | |
| C2 | F3 | sing | 1.40Å | 1.36Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O | 121.6° | 120.0° |
| C2 | C1 | OXT | 121.7° | 120.0° |
| C1 | C2 | F1 | 119.0° | 109.5° |
| C1 | C2 | F2 | 111.0° | 109.5° |
| C1 | C2 | F3 | 113.9° | 109.5° |
| O | C1 | OXT | 116.4° | 120.0° |
| C1 | OXT | HXT | 109.5° | 117.0° |
| F1 | C2 | F2 | 103.4° | 109.5° |
| F1 | C2 | F3 | 103.8° | 109.5° |
| F2 | C2 | F3 | 104.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O | OXT | 173.6° | 179.7° |
| C1 | C2 | F1 | F2 | 123.6° | 120.0° |
| C1 | C2 | F1 | F3 | 127.8° | 120.0° |
| C1 | C2 | F2 | F3 | 123.0° | 120.0° |
| C2 | C1 | OXT | HXT | 173.6° | 180.0° |
| O | C1 | C2 | F1 | 73.6° | 0.0° |
| O | C1 | C2 | F2 | 46.1° | 120.0° |
| O | C1 | C2 | F3 | 163.4° | 120.0° |
| O | C1 | OXT | HXT | 0.0° | 0.3° |
| OXT | C1 | C2 | F1 | 99.7° | 179.7° |
| OXT | C1 | C2 | F2 | 140.6° | 60.3° |
| OXT | C1 | C2 | F3 | 23.3° | 59.7° |
| F1 | C2 | F2 | F3 | 108.3° | 120.0° |
