4EI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F62 | C6 | sing | 1.40Å | 1.30Å | |
| F72 | C7 | sing | 1.40Å | 1.31Å | |
| F61 | C6 | sing | 1.40Å | 1.35Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C7 | F71 | sing | 1.40Å | 1.30Å | |
| C7 | F73 | sing | 1.40Å | 1.28Å | |
| F51 | C5 | sing | 1.40Å | 1.36Å | |
| F41 | C4 | sing | 1.40Å | 1.33Å | |
| C5 | C4 | sing | 1.53Å | 1.47Å | |
| C5 | F52 | sing | 1.40Å | 1.29Å | |
| C4 | F42 | sing | 1.40Å | 1.38Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| F32 | C3 | sing | 1.40Å | 1.32Å | |
| C3 | F31 | sing | 1.40Å | 1.37Å | |
| C3 | C2 | sing | 1.53Å | 1.48Å | |
| F21 | C2 | sing | 1.40Å | 1.34Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | F22 | sing | 1.40Å | 1.39Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | O2 | sing | 1.34Å | 1.27Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F62 | C6 | F61 | 105.1° | 109.5° |
| F62 | C6 | C7 | 105.9° | 109.4° |
| F62 | C6 | C5 | 112.0° | 109.5° |
| F72 | C7 | C6 | 118.4° | 109.5° |
| F72 | C7 | F71 | 106.5° | 109.5° |
| F72 | C7 | F73 | 100.0° | 109.5° |
| F61 | C6 | C7 | 109.6° | 109.5° |
| F61 | C6 | C5 | 106.4° | 109.5° |
| C7 | C6 | C5 | 117.3° | 109.5° |
| C6 | C7 | F71 | 107.8° | 109.4° |
| C6 | C7 | F73 | 110.5° | 109.4° |
| C6 | C5 | F51 | 108.9° | 109.5° |
| C6 | C5 | C4 | 121.7° | 109.5° |
| C6 | C5 | F52 | 107.6° | 109.5° |
| F71 | C7 | F73 | 113.7° | 109.5° |
| F51 | C5 | C4 | 104.6° | 109.5° |
| F51 | C5 | F52 | 98.7° | 109.4° |
| F41 | C4 | C5 | 110.7° | 109.4° |
| F41 | C4 | F42 | 103.9° | 109.5° |
| F41 | C4 | C3 | 110.8° | 109.5° |
| C4 | C5 | F52 | 112.7° | 109.5° |
| C5 | C4 | F42 | 103.5° | 109.5° |
| C5 | C4 | C3 | 118.5° | 109.5° |
| F42 | C4 | C3 | 108.2° | 109.5° |
| C4 | C3 | F32 | 108.4° | 109.5° |
| C4 | C3 | F31 | 106.6° | 109.5° |
| C4 | C3 | C2 | 119.7° | 109.5° |
| F32 | C3 | F31 | 109.2° | 109.5° |
| F32 | C3 | C2 | 106.3° | 109.5° |
| F31 | C3 | C2 | 106.3° | 109.4° |
| C3 | C2 | F21 | 106.7° | 109.5° |
| C3 | C2 | C1 | 117.4° | 109.5° |
| C3 | C2 | F22 | 107.9° | 109.5° |
| F21 | C2 | C1 | 110.8° | 109.4° |
| F21 | C2 | F22 | 101.8° | 109.5° |
| C1 | C2 | F22 | 111.1° | 109.4° |
| C2 | C1 | O1 | 120.8° | 119.9° |
| C2 | C1 | O2 | 110.6° | 120.0° |
| O1 | C1 | O2 | 128.2° | 120.0° |
| C1 | O2 | H1 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F62 | C6 | C7 | F72 | 63.9° | 60.0° |
| F62 | C6 | F61 | C7 | 113.4° | 120.0° |
| F62 | C6 | F61 | C5 | 118.9° | 120.0° |
| F62 | C6 | C7 | C5 | 125.8° | 120.0° |
| F62 | C6 | C7 | F71 | 56.9° | 180.0° |
| F62 | C6 | C7 | F73 | 178.3° | 60.0° |
| F62 | C6 | C5 | F51 | 59.2° | 180.0° |
| F62 | C6 | C5 | C4 | 62.5° | 60.0° |
| F62 | C6 | C5 | F52 | 165.3° | 60.0° |
| F72 | C7 | C6 | F61 | 49.0° | 60.0° |
| F72 | C7 | C6 | F71 | 120.8° | 120.0° |
| F72 | C7 | C6 | F73 | 114.4° | 120.0° |
| F72 | C7 | C6 | C5 | 170.3° | 180.0° |
| F72 | C7 | F71 | F73 | 109.2° | 120.0° |
| F61 | C6 | C7 | C5 | 121.3° | 120.0° |
| F61 | C6 | C7 | F71 | 169.8° | 60.0° |
| F61 | C6 | C7 | F73 | 65.4° | 180.0° |
| F61 | C6 | C5 | F51 | 55.1° | 60.0° |
| F61 | C6 | C5 | C4 | 176.8° | 60.0° |
| F61 | C6 | C5 | F52 | 51.0° | 180.0° |
| C6 | C7 | F71 | F73 | 122.8° | 120.0° |
| C7 | C6 | C5 | F51 | 178.0° | 60.0° |
| C7 | C6 | C5 | C4 | 60.3° | 180.0° |
| C7 | C6 | C5 | F52 | 72.0° | 60.0° |
| C5 | C6 | C7 | F71 | 68.9° | 60.0° |
| C5 | C6 | C7 | F73 | 55.9° | 60.0° |
| C6 | C5 | F51 | C4 | 131.6° | 120.0° |
| C6 | C5 | F51 | F52 | 112.1° | 120.0° |
| C6 | C5 | C4 | F41 | 35.1° | 60.0° |
| C6 | C5 | C4 | F52 | 130.1° | 120.0° |
| C6 | C5 | C4 | F42 | 75.6° | 60.0° |
| C6 | C5 | C4 | C3 | 164.7° | 180.0° |
| F51 | C5 | C4 | F41 | 88.6° | 180.0° |
| F51 | C5 | C4 | F52 | 106.2° | 120.0° |
| F51 | C5 | C4 | F42 | 160.7° | 60.0° |
| F51 | C5 | C4 | C3 | 41.0° | 60.0° |
| F41 | C4 | C5 | F42 | 110.7° | 120.0° |
| F41 | C4 | C5 | C3 | 129.6° | 120.0° |
| F41 | C4 | C5 | F52 | 165.2° | 60.0° |
| F41 | C4 | F42 | C3 | 117.8° | 120.0° |
| F41 | C4 | C3 | F32 | 51.8° | 180.0° |
| F41 | C4 | C3 | F31 | 169.3° | 60.0° |
| F41 | C4 | C3 | C2 | 70.2° | 60.0° |
| C5 | C4 | F42 | C3 | 126.5° | 120.0° |
| C5 | C4 | C3 | F32 | 77.7° | 60.0° |
| C5 | C4 | C3 | F31 | 39.8° | 60.0° |
| C5 | C4 | C3 | C2 | 160.3° | 180.0° |
| F52 | C5 | C4 | F42 | 54.5° | 180.0° |
| F52 | C5 | C4 | C3 | 65.3° | 60.0° |
| F42 | C4 | C3 | F32 | 165.1° | 60.0° |
| F42 | C4 | C3 | F31 | 77.5° | 180.0° |
| F42 | C4 | C3 | C2 | 43.1° | 60.0° |
| C4 | C3 | F32 | F31 | 115.8° | 120.0° |
| C4 | C3 | F32 | C2 | 129.9° | 120.0° |
| C4 | C3 | F31 | C2 | 128.8° | 120.0° |
| C4 | C3 | C2 | F21 | 46.9° | 60.0° |
| C4 | C3 | C2 | C1 | 171.8° | 180.0° |
| C4 | C3 | C2 | F22 | 61.8° | 60.0° |
| F32 | C3 | F31 | C2 | 114.3° | 120.0° |
| F32 | C3 | C2 | F21 | 76.1° | 60.0° |
| F32 | C3 | C2 | C1 | 48.8° | 60.0° |
| F32 | C3 | C2 | F22 | 175.2° | 180.0° |
| F31 | C3 | C2 | F21 | 167.6° | 180.0° |
| F31 | C3 | C2 | C1 | 67.5° | 60.0° |
| F31 | C3 | C2 | F22 | 58.9° | 60.0° |
| C3 | C2 | F21 | C1 | 128.8° | 120.1° |
| C3 | C2 | F21 | F22 | 113.0° | 120.0° |
| C3 | C2 | C1 | F22 | 124.8° | 120.0° |
| C3 | C2 | C1 | O1 | 17.1° | 25.0° |
| C3 | C2 | C1 | O2 | 168.9° | 155.0° |
| F21 | C2 | C1 | F22 | 112.3° | 119.9° |
| F21 | C2 | C1 | O1 | 140.0° | 95.1° |
| F21 | C2 | C1 | O2 | 46.0° | 85.0° |
| C2 | C1 | O1 | O2 | 172.9° | 180.0° |
| C2 | C1 | O2 | H1 | 173.5° | 180.0° |
| F22 | C2 | C1 | O1 | 107.7° | 145.0° |
| F22 | C2 | C1 | O2 | 66.3° | 35.0° |
| O1 | C1 | O2 | H1 | 0.0° | 0.0° |
