ETF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.48Å | |
C1 | F1 | sing | 1.40Å | 1.36Å | |
C1 | F2 | sing | 1.40Å | 1.33Å | |
C1 | F3 | sing | 1.40Å | 1.33Å | |
C2 | O | sing | 1.43Å | 1.43Å | |
C2 | H21 | sing | 1.09Å | 1.11Å | |
C2 | H22 | sing | 1.09Å | 1.12Å | |
O | HO | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | F1 | 113.1° | 109.4° |
C2 | C1 | F2 | 108.4° | 109.5° |
C2 | C1 | F3 | 112.4° | 109.5° |
C1 | C2 | O | 106.7° | 109.5° |
C1 | C2 | H21 | 113.3° | 109.5° |
C1 | C2 | H22 | 113.2° | 109.5° |
F1 | C1 | F2 | 108.6° | 109.5° |
F1 | C1 | F3 | 104.5° | 109.5° |
F2 | C1 | F3 | 109.8° | 109.5° |
O | C2 | H21 | 113.3° | 109.4° |
O | C2 | H22 | 113.3° | 109.5° |
C2 | O | HO | 106.6° | 106.8° |
H21 | C2 | H22 | 97.2° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | F1 | F2 | 120.4° | 120.0° |
C2 | C1 | F1 | F3 | 122.5° | 120.0° |
C2 | C1 | F2 | F3 | 123.1° | 120.0° |
C1 | C2 | O | H21 | 125.3° | 120.0° |
C1 | C2 | O | H22 | 125.2° | 120.0° |
C1 | C2 | H21 | H22 | 119.2° | 120.0° |
C1 | C2 | O | HO | 179.9° | 179.9° |
F1 | C1 | F2 | F3 | 113.7° | 120.1° |
F1 | C1 | C2 | O | 175.0° | 180.0° |
F1 | C1 | C2 | H21 | 49.7° | 60.0° |
F1 | C1 | C2 | H22 | 59.7° | 60.0° |
F2 | C1 | C2 | O | 54.6° | 60.0° |
F2 | C1 | C2 | H21 | 70.8° | 180.0° |
F2 | C1 | C2 | H22 | 179.8° | 60.0° |
F3 | C1 | C2 | O | 66.9° | 60.0° |
F3 | C1 | C2 | H21 | 167.7° | 59.9° |
F3 | C1 | C2 | H22 | 58.3° | 180.0° |
O | C2 | H21 | H22 | 119.2° | 120.0° |
H21 | C2 | O | HO | 54.8° | 60.1° |
H22 | C2 | O | HO | 54.7° | 59.9° |