FIF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| O6A | C6 | doub | 1.21Å | 1.27Å | |
| C6 | O6B | sing | 1.34Å | 1.26Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| F2 | C2 | sing | 1.40Å | 1.38Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | O5 | sing | 1.43Å | 1.46Å | |
| O6B | HO6B | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C3 | 112.1° | 109.5° |
| O4 | C4 | C5 | 109.4° | 109.5° |
| O4 | C4 | H4 | 108.3° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C3 | C4 | C5 | 112.2° | 109.2° |
| C4 | C3 | O3 | 110.9° | 109.5° |
| C4 | C3 | C2 | 110.7° | 109.0° |
| C3 | C4 | H4 | 107.2° | 109.6° |
| C4 | C3 | H3 | 107.6° | 109.5° |
| C4 | C5 | C6 | 106.2° | 109.5° |
| C4 | C5 | O5 | 109.9° | 109.4° |
| C4 | C5 | H5 | 108.6° | 109.5° |
| C5 | C4 | H4 | 107.4° | 109.5° |
| O3 | C3 | C2 | 110.9° | 109.6° |
| O3 | C3 | H3 | 109.0° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C2 | F2 | 108.9° | 109.5° |
| C3 | C2 | C1 | 110.5° | 109.2° |
| C2 | C3 | H3 | 107.7° | 109.7° |
| C3 | C2 | H2 | 108.1° | 109.5° |
| O6A | C6 | O6B | 122.9° | 120.0° |
| O6A | C6 | C5 | 119.5° | 120.1° |
| O6B | C6 | C5 | 117.6° | 120.0° |
| C6 | O6B | HO6B | 109.5° | 117.0° |
| C6 | C5 | O5 | 113.3° | 109.5° |
| C6 | C5 | H5 | 108.8° | 109.5° |
| F2 | C2 | C1 | 111.0° | 109.6° |
| F2 | C2 | H2 | 110.3° | 109.5° |
| C5 | O5 | C1 | 116.1° | 114.1° |
| O5 | C5 | H5 | 109.9° | 109.5° |
| C2 | C1 | O5 | 111.9° | 109.4° |
| C1 | C2 | H2 | 107.9° | 109.5° |
| C2 | C1 | H1 | 108.9° | 109.5° |
| C2 | C1 | H9 | 108.9° | 109.5° |
| O5 | C1 | H1 | 108.9° | 109.5° |
| O5 | C1 | H9 | 108.9° | 109.5° |
| H1 | C1 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C3 | C5 | 123.6° | 119.9° |
| O4 | C4 | C3 | H4 | 118.8° | 120.2° |
| O4 | C4 | C5 | H4 | 117.4° | 120.2° |
| O4 | C4 | C3 | O3 | 137.9° | 177.2° |
| O4 | C4 | C3 | C2 | 98.6° | 62.9° |
| O4 | C4 | C5 | C6 | 60.9° | 57.7° |
| O4 | C4 | C5 | O5 | 61.9° | 62.3° |
| O4 | C4 | C5 | H5 | 177.8° | 177.7° |
| O4 | C4 | C3 | H3 | 18.9° | 57.1° |
| C3 | C4 | C5 | H4 | 117.6° | 119.9° |
| C4 | C3 | O3 | C2 | 123.4° | 119.6° |
| C4 | C3 | O3 | H3 | 118.2° | 120.1° |
| C4 | C3 | C2 | H3 | 117.4° | 119.9° |
| C3 | C4 | C5 | C6 | 174.0° | 177.6° |
| C4 | C3 | C2 | F2 | 155.4° | 63.0° |
| C3 | C4 | C5 | O5 | 63.2° | 57.6° |
| C4 | C3 | C2 | C1 | 33.2° | 57.0° |
| C3 | C4 | C5 | H5 | 57.1° | 62.4° |
| C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C4 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 84.7° | 176.9° |
| C5 | C4 | C3 | O3 | 98.5° | 62.9° |
| C5 | C4 | C3 | C2 | 25.0° | 57.0° |
| C4 | C5 | C6 | O6A | 93.0° | 114.9° |
| C4 | C5 | C6 | O6B | 86.9° | 65.0° |
| C4 | C5 | C6 | O5 | 120.7° | 120.0° |
| C4 | C5 | C6 | H5 | 116.8° | 120.0° |
| C4 | C5 | O5 | H5 | 119.5° | 120.0° |
| C4 | C5 | O5 | C1 | 36.2° | 61.1° |
| C5 | C4 | O4 | HO4 | 54.9° | 60.3° |
| C5 | C4 | C3 | H3 | 142.4° | 177.0° |
| O3 | C3 | C2 | H3 | 119.2° | 120.3° |
| O3 | C3 | C2 | F2 | 81.1° | 177.1° |
| O3 | C3 | C2 | C1 | 156.7° | 62.8° |
| O3 | C3 | C4 | H4 | 19.1° | 56.9° |
| O3 | C3 | C2 | H2 | 38.7° | 57.0° |
| C3 | C2 | F2 | C1 | 121.9° | 119.8° |
| C3 | C2 | F2 | H2 | 118.5° | 120.1° |
| C3 | C2 | C1 | H2 | 118.0° | 119.9° |
| C3 | C2 | C1 | O5 | 61.0° | 57.6° |
| C2 | C3 | C4 | H4 | 142.6° | 176.8° |
| C2 | C3 | O3 | HO3 | 56.6° | 60.4° |
| C3 | C2 | C1 | H1 | 178.7° | 177.6° |
| C3 | C2 | C1 | H9 | 59.4° | 62.3° |
| O6A | C6 | O6B | C5 | 179.8° | 179.9° |
| O6A | C6 | C5 | O5 | 27.7° | 5.1° |
| O6A | C6 | O6B | HO6B | 0.0° | 0.1° |
| O6A | C6 | C5 | H5 | 150.3° | 125.1° |
| O6B | C6 | C5 | O5 | 152.5° | 175.0° |
| O6B | C6 | C5 | H5 | 29.9° | 55.0° |
| C6 | C5 | O5 | H5 | 122.0° | 120.0° |
| C6 | C5 | O5 | C1 | 154.8° | 178.8° |
| C5 | C6 | O6B | HO6B | 179.8° | 180.0° |
| C6 | C5 | C4 | H4 | 56.4° | 62.5° |
| F2 | C2 | C1 | H2 | 120.9° | 120.2° |
| F2 | C2 | C1 | O5 | 178.0° | 62.4° |
| F2 | C2 | C3 | H3 | 38.0° | 56.9° |
| F2 | C2 | C1 | H1 | 57.7° | 57.6° |
| F2 | C2 | C1 | H9 | 61.6° | 177.7° |
| C5 | O5 | C1 | C2 | 23.4° | 61.1° |
| O5 | C5 | C4 | H4 | 179.3° | 177.5° |
| C5 | O5 | C1 | H1 | 143.7° | 178.9° |
| C5 | O5 | C1 | H9 | 97.0° | 58.8° |
| C2 | C1 | O5 | H1 | 120.4° | 120.0° |
| C2 | C1 | O5 | H9 | 120.4° | 120.0° |
| C1 | C2 | C3 | H3 | 84.2° | 176.9° |
| C2 | C1 | H1 | H9 | 118.9° | 120.0° |
| C1 | O5 | C5 | H5 | 83.2° | 58.8° |
| O5 | C1 | C2 | H2 | 57.1° | 177.5° |
| O5 | C1 | H1 | H9 | 118.9° | 120.0° |
| H5 | C5 | C4 | H4 | 60.5° | 57.5° |
| H4 | C4 | O4 | HO4 | 61.8° | 59.8° |
| H4 | C4 | C3 | H3 | 99.9° | 63.2° |
| H3 | C3 | O3 | HO3 | 61.8° | 59.9° |
| H3 | C3 | C2 | H2 | 157.9° | 63.2° |
| H2 | C2 | C1 | H1 | 63.3° | 62.5° |
| H2 | C2 | C1 | H9 | 177.4° | 57.5° |
