YWK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F04 | C02 | sing | 1.40Å | 1.36Å | |
| F02 | C01 | sing | 1.40Å | 1.36Å | |
| F03 | C02 | sing | 1.40Å | 1.36Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C02 | F05 | sing | 1.40Å | 1.35Å | |
| F01 | C01 | sing | 1.40Å | 1.37Å | |
| C01 | C03 | sing | 1.51Å | 1.52Å | |
| C03 | O02 | doub | 1.21Å | 1.26Å | |
| C03 | O01 | sing | 1.34Å | 1.27Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F04 | C02 | F03 | 109.0° | 109.5° |
| F04 | C02 | C01 | 108.6° | 109.5° |
| F04 | C02 | F05 | 106.6° | 109.5° |
| F02 | C01 | C02 | 107.6° | 109.5° |
| F02 | C01 | F01 | 107.1° | 109.4° |
| F02 | C01 | C03 | 108.8° | 109.4° |
| F03 | C02 | C01 | 112.2° | 109.5° |
| F03 | C02 | F05 | 109.3° | 109.5° |
| C01 | C02 | F05 | 110.9° | 109.4° |
| C02 | C01 | F01 | 109.1° | 109.5° |
| C02 | C01 | C03 | 113.7° | 109.5° |
| F01 | C01 | C03 | 110.3° | 109.5° |
| C01 | C03 | O02 | 117.0° | 120.0° |
| C01 | C03 | O01 | 119.3° | 120.0° |
| O02 | C03 | O01 | 123.6° | 120.0° |
| C03 | O01 | H1 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F04 | C02 | C01 | F02 | 67.2° | 180.0° |
| F04 | C02 | F03 | C01 | 120.4° | 120.0° |
| F04 | C02 | F03 | F05 | 116.1° | 120.0° |
| F04 | C02 | C01 | F05 | 116.8° | 120.0° |
| F04 | C02 | C01 | F01 | 48.6° | 60.0° |
| F04 | C02 | C01 | C03 | 172.2° | 60.0° |
| F02 | C01 | C02 | F03 | 53.3° | 60.0° |
| F02 | C01 | C02 | F01 | 115.8° | 120.0° |
| F02 | C01 | C02 | C03 | 120.5° | 120.0° |
| F02 | C01 | C02 | F05 | 176.0° | 60.0° |
| F02 | C01 | F01 | C03 | 118.3° | 119.9° |
| F02 | C01 | C03 | O02 | 79.6° | 145.1° |
| F02 | C01 | C03 | O01 | 97.7° | 35.0° |
| F03 | C02 | C01 | F05 | 122.6° | 120.0° |
| F03 | C02 | C01 | F01 | 169.2° | 60.0° |
| F03 | C02 | C01 | C03 | 67.2° | 180.0° |
| C02 | C01 | F01 | C03 | 125.6° | 120.0° |
| C02 | C01 | C03 | O02 | 40.3° | 25.1° |
| C02 | C01 | C03 | O01 | 142.4° | 155.0° |
| F05 | C02 | C01 | F01 | 68.2° | 180.0° |
| F05 | C02 | C01 | C03 | 55.4° | 60.0° |
| F01 | C01 | C03 | O02 | 163.2° | 95.0° |
| F01 | C01 | C03 | O01 | 19.5° | 84.9° |
| C01 | C03 | O02 | O01 | 177.2° | 179.9° |
| C01 | C03 | O01 | H1 | 177.1° | 180.0° |
| O02 | C03 | O01 | H1 | 0.0° | 0.1° |
