TUP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C3 | sing | 1.40Å | 1.38Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C4 | O4 | sing | 1.43Å | 1.45Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C3 | C2 | 107.3° | 109.5° |
| F3 | C3 | C4 | 112.0° | 109.5° |
| F3 | C3 | H3 | 110.1° | 109.5° |
| C2 | C3 | C4 | 111.5° | 109.1° |
| C3 | C2 | C1 | 111.1° | 109.1° |
| C3 | C2 | O2 | 109.6° | 109.6° |
| C2 | C3 | H3 | 108.0° | 109.6° |
| C3 | C2 | H2 | 107.9° | 109.5° |
| C3 | C4 | C5 | 111.2° | 109.1° |
| C3 | C4 | O4 | 111.7° | 109.5° |
| C4 | C3 | H3 | 107.9° | 109.6° |
| C3 | C4 | H4 | 107.9° | 109.5° |
| C1 | C2 | O2 | 111.2° | 109.5° |
| C2 | C1 | O1 | 111.1° | 109.4° |
| C2 | C1 | O5 | 108.9° | 109.4° |
| C1 | C2 | H2 | 107.9° | 109.5° |
| C2 | C1 | H1 | 107.8° | 109.5° |
| O2 | C2 | H2 | 109.1° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.1° |
| O1 | C1 | O5 | 110.6° | 109.5° |
| O1 | C1 | H1 | 109.2° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 113.9° |
| C1 | O5 | C5 | 115.4° | 114.1° |
| O5 | C1 | H1 | 109.1° | 109.5° |
| O5 | C5 | C4 | 111.6° | 109.5° |
| O5 | C5 | C6 | 108.3° | 109.5° |
| O5 | C5 | H5 | 108.7° | 109.5° |
| C4 | C5 | C6 | 113.2° | 109.5° |
| C5 | C4 | O4 | 109.0° | 109.5° |
| C4 | C5 | H5 | 107.4° | 109.5° |
| C5 | C4 | H4 | 107.9° | 109.5° |
| C5 | C6 | O6 | 112.3° | 109.5° |
| C6 | C5 | H5 | 107.5° | 109.4° |
| C5 | C6 | H61 | 108.7° | 109.5° |
| C5 | C6 | H62 | 108.8° | 109.4° |
| O6 | C6 | H61 | 108.8° | 109.5° |
| O6 | C6 | H62 | 108.8° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| O4 | C4 | H4 | 109.1° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C3 | C2 | C4 | 123.0° | 119.8° |
| F3 | C3 | C2 | H3 | 118.6° | 120.2° |
| F3 | C3 | C4 | H3 | 121.3° | 120.2° |
| F3 | C3 | C2 | C1 | 175.5° | 176.8° |
| F3 | C3 | C2 | O2 | 61.2° | 63.3° |
| F3 | C3 | C4 | C5 | 168.4° | 176.8° |
| F3 | C3 | C4 | O4 | 69.6° | 63.3° |
| F3 | C3 | C2 | H2 | 57.5° | 56.9° |
| F3 | C3 | C4 | H4 | 50.3° | 56.9° |
| C2 | C3 | C4 | H3 | 118.5° | 120.0° |
| C3 | C2 | C1 | O2 | 122.4° | 120.0° |
| C3 | C2 | C1 | H2 | 118.0° | 119.9° |
| C3 | C2 | O2 | H2 | 117.9° | 120.2° |
| C3 | C2 | C1 | O1 | 65.3° | 62.4° |
| C3 | C2 | C1 | O5 | 56.7° | 57.6° |
| C2 | C3 | C4 | C5 | 48.2° | 57.0° |
| C2 | C3 | C4 | O4 | 170.2° | 176.9° |
| C3 | C2 | O2 | HO2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 175.0° | 177.6° |
| C2 | C3 | C4 | H4 | 69.9° | 62.9° |
| C4 | C3 | C2 | C1 | 52.5° | 57.0° |
| C4 | C3 | C2 | O2 | 175.8° | 176.9° |
| C3 | C4 | C5 | O5 | 49.2° | 57.6° |
| C3 | C4 | C5 | O4 | 123.5° | 119.9° |
| C3 | C4 | C5 | H4 | 118.1° | 119.9° |
| C3 | C4 | C5 | C6 | 171.7° | 177.6° |
| C3 | C4 | O4 | H4 | 119.2° | 120.2° |
| C4 | C3 | C2 | H2 | 65.5° | 62.9° |
| C3 | C4 | C5 | H5 | 69.8° | 62.4° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C1 | C2 | O2 | H2 | 118.8° | 120.1° |
| C2 | C1 | O1 | O5 | 121.0° | 119.9° |
| C2 | C1 | O1 | H1 | 118.8° | 120.1° |
| C2 | C1 | O5 | H1 | 117.5° | 120.0° |
| C2 | C1 | O5 | C5 | 60.6° | 61.1° |
| C1 | C2 | C3 | H3 | 65.9° | 63.0° |
| C1 | C2 | O2 | HO2 | 56.8° | 60.3° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| O2 | C2 | C1 | O1 | 57.1° | 57.6° |
| O2 | C2 | C1 | O5 | 179.1° | 177.5° |
| O2 | C2 | C3 | H3 | 57.4° | 56.9° |
| O2 | C2 | C1 | H1 | 62.6° | 62.5° |
| O1 | C1 | O5 | H1 | 120.2° | 120.1° |
| O1 | C1 | O5 | C5 | 61.7° | 58.8° |
| O1 | C1 | C2 | H2 | 176.6° | 177.8° |
| C1 | O5 | C5 | C4 | 57.5° | 61.1° |
| C1 | O5 | C5 | C6 | 177.3° | 178.8° |
| O5 | C1 | C2 | H2 | 61.3° | 62.3° |
| O5 | C1 | O1 | HO1 | 59.0° | 60.1° |
| C1 | O5 | C5 | H5 | 60.8° | 58.9° |
| O5 | C5 | C4 | C6 | 122.5° | 120.0° |
| O5 | C5 | C4 | H5 | 119.0° | 120.0° |
| O5 | C5 | C6 | H5 | 117.2° | 120.0° |
| O5 | C5 | C6 | O6 | 69.6° | 64.9° |
| O5 | C5 | C4 | O4 | 172.7° | 177.5° |
| C5 | O5 | C1 | H1 | 178.1° | 178.9° |
| O5 | C5 | C6 | H61 | 50.8° | 175.0° |
| O5 | C5 | C6 | H62 | 170.0° | 55.1° |
| O5 | C5 | C4 | H4 | 69.0° | 62.3° |
| C4 | C5 | C6 | H5 | 118.4° | 120.0° |
| C4 | C5 | C6 | O6 | 54.7° | 175.1° |
| C5 | C4 | O4 | H4 | 117.6° | 120.2° |
| C5 | C4 | C3 | H3 | 70.3° | 63.0° |
| C4 | C5 | C6 | H61 | 175.1° | 55.0° |
| C4 | C5 | C6 | H62 | 65.7° | 64.9° |
| C5 | C4 | O4 | HO4 | 56.8° | 179.7° |
| C5 | C6 | O6 | H61 | 120.4° | 120.1° |
| C5 | C6 | O6 | H62 | 120.4° | 120.0° |
| C6 | C5 | C4 | O4 | 64.8° | 62.5° |
| C5 | C6 | H61 | H62 | 118.7° | 119.9° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 53.5° | 57.7° |
| O6 | C6 | C5 | H5 | 173.2° | 55.0° |
| O6 | C6 | H61 | H62 | 118.7° | 120.0° |
| O4 | C4 | C3 | H3 | 51.7° | 56.9° |
| O4 | C4 | C5 | H5 | 53.7° | 57.5° |
| H3 | C3 | C2 | H2 | 176.1° | 177.1° |
| H3 | C3 | C4 | H4 | 171.6° | 177.1° |
| H2 | C2 | O2 | HO2 | 62.1° | 59.8° |
| H2 | C2 | C1 | H1 | 57.0° | 57.7° |
| H1 | C1 | O1 | HO1 | 61.2° | 59.9° |
| H5 | C5 | C6 | H61 | 66.4° | 65.1° |
| H5 | C5 | C6 | H62 | 52.8° | 175.0° |
| H5 | C5 | C4 | H4 | 172.0° | 177.7° |
| H61 | C6 | O6 | HO6 | 59.6° | 59.9° |
| H62 | C6 | O6 | HO6 | 59.6° | 60.0° |
| H4 | C4 | O4 | HO4 | 60.8° | 60.1° |
