IDF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.40Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| F5 | C5 | sing | 1.40Å | 1.40Å | |
| O2 | C2 | sing | 1.43Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| O5 | C5 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.57Å | |
| O6A | C6 | doub | 1.21Å | 1.32Å | |
| C6 | O6B | sing | 1.34Å | 1.18Å | |
| C3 | O3 | sing | 1.43Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | O4 | sing | 1.43Å | 1.46Å | |
| O6B | HO6B | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C2 | 108.7° | 109.5° |
| F1 | C1 | O5 | 110.0° | 109.5° |
| F1 | C1 | H1 | 109.3° | 109.5° |
| C2 | C1 | O5 | 112.2° | 109.4° |
| C1 | C2 | O2 | 111.6° | 109.6° |
| C1 | C2 | C3 | 115.4° | 109.2° |
| C1 | C2 | H2 | 104.1° | 109.5° |
| C2 | C1 | H1 | 107.5° | 109.5° |
| C1 | O5 | C5 | 116.6° | 114.1° |
| O5 | C1 | H1 | 109.0° | 109.4° |
| F5 | C5 | O5 | 110.4° | 109.5° |
| F5 | C5 | C6 | 108.5° | 109.5° |
| F5 | C5 | C4 | 111.0° | 109.5° |
| O2 | C2 | C3 | 114.7° | 109.5° |
| O2 | C2 | H2 | 105.0° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C3 | O3 | 108.4° | 109.5° |
| C2 | C3 | C4 | 114.8° | 109.0° |
| C2 | C3 | H3 | 108.1° | 109.6° |
| C3 | C2 | H2 | 104.5° | 109.5° |
| O5 | C5 | C6 | 109.5° | 109.4° |
| O5 | C5 | C4 | 109.0° | 109.4° |
| C6 | C5 | C4 | 108.5° | 109.5° |
| C5 | C6 | O6A | 108.9° | 120.1° |
| C5 | C6 | O6B | 123.3° | 120.0° |
| C5 | C4 | C3 | 111.9° | 109.2° |
| C5 | C4 | O4 | 110.3° | 109.6° |
| C5 | C4 | H4 | 108.9° | 109.5° |
| O6A | C6 | O6B | 127.8° | 120.0° |
| C6 | O6B | HO6B | 109.5° | 117.0° |
| O3 | C3 | C4 | 108.9° | 109.6° |
| O3 | C3 | H3 | 108.8° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | O4 | 106.3° | 109.5° |
| C3 | C4 | H4 | 109.2° | 109.5° |
| C4 | C3 | H3 | 107.7° | 109.6° |
| O4 | C4 | H4 | 110.2° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C2 | O5 | 121.9° | 120.0° |
| F1 | C1 | C2 | H1 | 118.2° | 120.0° |
| F1 | C1 | O5 | H1 | 119.9° | 120.0° |
| F1 | C1 | C2 | O2 | 81.9° | 177.7° |
| F1 | C1 | C2 | C3 | 144.8° | 62.4° |
| F1 | C1 | O5 | C5 | 87.5° | 58.9° |
| F1 | C1 | C2 | H2 | 30.9° | 57.5° |
| C2 | C1 | O5 | H1 | 119.0° | 120.0° |
| C1 | C2 | O2 | C3 | 133.7° | 119.8° |
| C1 | C2 | O2 | H2 | 112.2° | 120.1° |
| C1 | C2 | C3 | H2 | 113.6° | 119.9° |
| C2 | C1 | O5 | C5 | 33.6° | 61.2° |
| C1 | C2 | C3 | O3 | 165.4° | 62.9° |
| C1 | C2 | C3 | C4 | 43.4° | 57.0° |
| C1 | C2 | C3 | H3 | 76.8° | 176.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.3° |
| C1 | O5 | C5 | F5 | 54.7° | 58.8° |
| O5 | C1 | C2 | O2 | 156.3° | 62.3° |
| O5 | C1 | C2 | C3 | 23.0° | 57.6° |
| C1 | O5 | C5 | C6 | 174.0° | 178.9° |
| C1 | O5 | C5 | C4 | 67.5° | 61.2° |
| O5 | C1 | C2 | H2 | 90.9° | 177.5° |
| F5 | C5 | O5 | C6 | 119.3° | 120.0° |
| F5 | C5 | O5 | C4 | 122.2° | 120.0° |
| F5 | C5 | C6 | C4 | 120.7° | 120.1° |
| F5 | C5 | C6 | O6A | 34.8° | 144.9° |
| F5 | C5 | C6 | O6B | 145.3° | 35.4° |
| F5 | C5 | C4 | C3 | 80.1° | 62.3° |
| F5 | C5 | C4 | O4 | 161.8° | 177.7° |
| F5 | C5 | C4 | H4 | 40.8° | 57.6° |
| O2 | C2 | C3 | H2 | 114.5° | 120.1° |
| O2 | C2 | C3 | O3 | 62.7° | 177.1° |
| O2 | C2 | C3 | C4 | 175.3° | 63.0° |
| O2 | C2 | C3 | H3 | 55.1° | 56.9° |
| O2 | C2 | C1 | H1 | 36.4° | 57.6° |
| C2 | C3 | C4 | C5 | 10.2° | 57.0° |
| C2 | C3 | O3 | C4 | 125.6° | 119.5° |
| C2 | C3 | O3 | H3 | 117.3° | 120.3° |
| C2 | C3 | C4 | H3 | 120.4° | 120.0° |
| C2 | C3 | C4 | O4 | 130.6° | 63.0° |
| C2 | C3 | C4 | H4 | 110.4° | 176.9° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.5° |
| C3 | C2 | O2 | HO2 | 46.3° | 180.0° |
| C3 | C2 | C1 | H1 | 96.9° | 177.6° |
| O5 | C5 | C6 | C4 | 118.8° | 119.9° |
| O5 | C5 | C6 | O6A | 155.3° | 24.9° |
| O5 | C5 | C6 | O6B | 24.8° | 155.4° |
| O5 | C5 | C4 | C3 | 41.8° | 57.7° |
| O5 | C5 | C4 | O4 | 76.4° | 62.3° |
| O5 | C5 | C4 | H4 | 162.6° | 177.6° |
| C5 | O5 | C1 | H1 | 152.6° | 178.9° |
| C5 | C6 | O6A | O6B | 179.9° | 179.7° |
| C6 | C5 | C4 | C3 | 160.9° | 177.6° |
| C6 | C5 | C4 | O4 | 42.7° | 57.6° |
| C5 | C6 | O6B | HO6B | 179.8° | 179.8° |
| C6 | C5 | C4 | H4 | 78.3° | 62.5° |
| C4 | C5 | C6 | O6A | 85.9° | 95.0° |
| C4 | C5 | C6 | O6B | 94.0° | 84.7° |
| C5 | C4 | C3 | O3 | 132.0° | 62.8° |
| C5 | C4 | C3 | O4 | 120.4° | 120.0° |
| C5 | C4 | C3 | H4 | 120.6° | 119.9° |
| C5 | C4 | O4 | H4 | 120.2° | 120.1° |
| C5 | C4 | O4 | HO4 | 180.0° | 59.9° |
| C5 | C4 | C3 | H3 | 110.2° | 177.0° |
| O6A | C6 | O6B | HO6B | 0.0° | 0.0° |
| O3 | C3 | C4 | H3 | 117.8° | 120.2° |
| O3 | C3 | C4 | O4 | 107.6° | 177.2° |
| O3 | C3 | C4 | H4 | 11.4° | 57.1° |
| O3 | C3 | C2 | H2 | 51.8° | 57.0° |
| C3 | C4 | O4 | H4 | 118.3° | 120.1° |
| C3 | C4 | O4 | HO4 | 58.5° | 179.7° |
| C4 | C3 | O3 | HO3 | 54.4° | 180.0° |
| C4 | C3 | C2 | H2 | 70.3° | 176.9° |
| O4 | C4 | C3 | H3 | 10.2° | 57.0° |
| H4 | C4 | O4 | HO4 | 59.8° | 60.2° |
| H4 | C4 | C3 | H3 | 129.2° | 63.1° |
| H3 | C3 | O3 | HO3 | 62.7° | 59.7° |
| H3 | C3 | C2 | H2 | 169.5° | 63.2° |
| H2 | C2 | O2 | HO2 | 67.8° | 59.9° |
| H2 | C2 | C1 | H1 | 149.2° | 62.5° |
