HRI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CZ | CH1 | sing | 1.53Å | 1.53Å | |
| CZ | CH2 | sing | 1.51Å | 1.52Å | |
| CZ | CL | sing | 1.80Å | 1.45Å | |
| CZ | HCZ | sing | 1.09Å | 1.12Å | |
| CH1 | CF1 | sing | 1.53Å | 1.53Å | |
| CH1 | HCH1 | sing | 1.09Å | 1.12Å | |
| CH1 | HCH2 | sing | 1.09Å | 1.11Å | |
| CF1 | CI1 | sing | 1.53Å | 1.52Å | |
| CF1 | CI2 | sing | 1.53Å | 1.52Å | |
| CF1 | HCF1 | sing | 1.09Å | 1.12Å | |
| CI1 | HI11 | sing | 1.09Å | 1.12Å | |
| CI1 | HI12 | sing | 1.09Å | 1.11Å | |
| CI1 | HI13 | sing | 1.09Å | 1.12Å | |
| CI2 | HI21 | sing | 1.09Å | 1.12Å | |
| CI2 | HI22 | sing | 1.09Å | 1.11Å | |
| CI2 | HI23 | sing | 1.09Å | 1.11Å | |
| CH2 | OF2 | doub | 1.21Å | 1.25Å | |
| CH2 | OF3 | sing | 1.34Å | 1.25Å | |
| OF3 | HOF3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CH1 | CZ | CH2 | 123.5° | 109.5° |
| CH1 | CZ | CL | 115.6° | 109.5° |
| CH1 | CZ | HCZ | 103.2° | 109.4° |
| CZ | CH1 | CF1 | 121.0° | 109.5° |
| CZ | CH1 | HCH1 | 108.1° | 109.5° |
| CZ | CH1 | HCH2 | 108.1° | 109.5° |
| CH2 | CZ | CL | 120.9° | 109.5° |
| CH2 | CZ | HCZ | 21.7° | 109.5° |
| CZ | CH2 | OF2 | 117.5° | 120.0° |
| CZ | CH2 | OF3 | 118.1° | 120.0° |
| CL | CZ | HCZ | 140.5° | 109.4° |
| CF1 | CH1 | HCH1 | 108.1° | 109.4° |
| CF1 | CH1 | HCH2 | 108.1° | 109.5° |
| CH1 | CF1 | CI1 | 110.3° | 109.4° |
| CH1 | CF1 | CI2 | 109.4° | 109.5° |
| CH1 | CF1 | HCF1 | 109.7° | 109.5° |
| HCH1 | CH1 | HCH2 | 101.8° | 109.5° |
| CI1 | CF1 | CI2 | 111.5° | 109.4° |
| CI1 | CF1 | HCF1 | 107.5° | 109.4° |
| CF1 | CI1 | HI11 | 110.3° | 109.4° |
| CF1 | CI1 | HI12 | 112.0° | 109.5° |
| CF1 | CI1 | HI13 | 112.0° | 109.5° |
| CI2 | CF1 | HCF1 | 108.5° | 109.6° |
| CF1 | CI2 | HI21 | 109.3° | 109.5° |
| CF1 | CI2 | HI22 | 112.2° | 109.4° |
| CF1 | CI2 | HI23 | 112.3° | 109.5° |
| HI11 | CI1 | HI12 | 111.8° | 109.5° |
| HI11 | CI1 | HI13 | 111.8° | 109.5° |
| HI12 | CI1 | HI13 | 98.5° | 109.4° |
| HI21 | CI2 | HI22 | 112.3° | 109.4° |
| HI21 | CI2 | HI23 | 112.2° | 109.5° |
| HI22 | CI2 | HI23 | 98.2° | 109.5° |
| OF2 | CH2 | OF3 | 124.5° | 120.0° |
| CH2 | OF3 | HOF3 | 118.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CH1 | CZ | CH2 | CL | 179.3° | 120.0° |
| CH1 | CZ | CH2 | HCZ | 22.6° | 120.0° |
| CH1 | CZ | CL | HCZ | 168.0° | 119.9° |
| CZ | CH1 | CF1 | HCH1 | 125.2° | 120.0° |
| CZ | CH1 | CF1 | HCH2 | 125.3° | 120.0° |
| CZ | CH1 | HCH1 | HCH2 | 113.8° | 120.0° |
| CZ | CH1 | CF1 | CI1 | 61.5° | 65.9° |
| CZ | CH1 | CF1 | CI2 | 61.5° | 174.2° |
| CZ | CH1 | CF1 | HCF1 | 179.6° | 54.0° |
| CH1 | CZ | CH2 | OF2 | 108.5° | 30.0° |
| CH1 | CZ | CH2 | OF3 | 72.6° | 150.0° |
| CH2 | CZ | CL | HCZ | 12.6° | 120.0° |
| CH2 | CZ | CH1 | CF1 | 14.5° | 174.8° |
| CH2 | CZ | CH1 | HCH1 | 110.7° | 65.2° |
| CH2 | CZ | CH1 | HCH2 | 139.8° | 54.8° |
| CZ | CH2 | OF2 | OF3 | 178.9° | 180.0° |
| CZ | CH2 | OF3 | HOF3 | 180.0° | 180.0° |
| CL | CZ | CH1 | CF1 | 166.1° | 65.2° |
| CL | CZ | CH1 | HCH1 | 68.6° | 54.8° |
| CL | CZ | CH1 | HCH2 | 40.9° | 174.8° |
| CL | CZ | CH2 | OF2 | 70.8° | 90.0° |
| CL | CZ | CH2 | OF3 | 108.1° | 90.0° |
| HCZ | CZ | CH1 | CF1 | 6.1° | 54.8° |
| HCZ | CZ | CH1 | HCH1 | 119.1° | 174.7° |
| HCZ | CZ | CH1 | HCH2 | 131.4° | 65.3° |
| HCZ | CZ | CH2 | OF2 | 131.1° | 150.0° |
| HCZ | CZ | CH2 | OF3 | 49.9° | 30.0° |
| CF1 | CH1 | HCH1 | HCH2 | 113.7° | 120.0° |
| CH1 | CF1 | CI1 | CI2 | 121.7° | 120.0° |
| CH1 | CF1 | CI1 | HCF1 | 119.6° | 119.9° |
| CH1 | CF1 | CI2 | HCF1 | 119.6° | 120.1° |
| CH1 | CF1 | CI1 | HI11 | 180.0° | 180.0° |
| CH1 | CF1 | CI1 | HI12 | 54.7° | 59.9° |
| CH1 | CF1 | CI1 | HI13 | 54.8° | 60.0° |
| CH1 | CF1 | CI2 | HI21 | 180.0° | 64.9° |
| CH1 | CF1 | CI2 | HI22 | 54.8° | 55.1° |
| CH1 | CF1 | CI2 | HI23 | 54.8° | 175.1° |
| HCH1 | CH1 | CF1 | CI1 | 63.8° | 174.2° |
| HCH1 | CH1 | CF1 | CI2 | 173.3° | 54.2° |
| HCH1 | CH1 | CF1 | HCF1 | 54.4° | 66.0° |
| HCH2 | CH1 | CF1 | CI1 | 173.2° | 54.2° |
| HCH2 | CH1 | CF1 | CI2 | 63.8° | 65.8° |
| HCH2 | CH1 | CF1 | HCF1 | 55.1° | 174.1° |
| CI1 | CF1 | CI2 | HCF1 | 118.1° | 120.0° |
| CF1 | CI1 | HI11 | HI12 | 125.3° | 120.0° |
| CF1 | CI1 | HI11 | HI13 | 125.3° | 120.0° |
| CF1 | CI1 | HI12 | HI13 | 117.9° | 120.0° |
| CI1 | CF1 | CI2 | HI21 | 57.7° | 55.1° |
| CI1 | CF1 | CI2 | HI22 | 177.0° | 175.0° |
| CI1 | CF1 | CI2 | HI23 | 67.4° | 65.0° |
| CI2 | CF1 | CI1 | HI11 | 58.3° | 60.0° |
| CI2 | CF1 | CI1 | HI12 | 66.9° | 179.9° |
| CI2 | CF1 | CI1 | HI13 | 176.4° | 60.0° |
| CF1 | CI2 | HI21 | HI22 | 125.2° | 120.0° |
| CF1 | CI2 | HI21 | HI23 | 125.2° | 120.0° |
| CF1 | CI2 | HI22 | HI23 | 118.2° | 120.0° |
| HCF1 | CF1 | CI1 | HI11 | 60.4° | 60.1° |
| HCF1 | CF1 | CI1 | HI12 | 174.3° | 60.0° |
| HCF1 | CF1 | CI1 | HI13 | 64.8° | 179.9° |
| HCF1 | CF1 | CI2 | HI21 | 60.4° | 175.0° |
| HCF1 | CF1 | CI2 | HI22 | 64.9° | 65.0° |
| HCF1 | CF1 | CI2 | HI23 | 174.4° | 55.0° |
| HI11 | CI1 | HI12 | HI13 | 117.7° | 120.0° |
| HI21 | CI2 | HI22 | HI23 | 118.1° | 120.0° |
| OF2 | CH2 | OF3 | HOF3 | 1.2° | 0.0° |
