4I6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F61 | C6 | sing | 1.40Å | 1.29Å | |
| F72 | C7 | sing | 1.40Å | 1.40Å | |
| F41 | C4 | sing | 1.40Å | 1.42Å | |
| F62 | C6 | sing | 1.40Å | 1.30Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.62Å | |
| F42 | C4 | sing | 1.40Å | 1.29Å | |
| F71 | C7 | sing | 1.40Å | 1.32Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| F32 | C3 | sing | 1.40Å | 1.36Å | |
| F93 | C9 | sing | 1.40Å | 1.34Å | |
| C5 | F52 | sing | 1.40Å | 1.37Å | |
| C5 | F51 | sing | 1.40Å | 1.35Å | |
| C3 | F31 | sing | 1.40Å | 1.30Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| F92 | C9 | sing | 1.40Å | 1.31Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | F81 | sing | 1.40Å | 1.33Å | |
| C8 | F82 | sing | 1.40Å | 1.31Å | |
| C9 | F91 | sing | 1.40Å | 1.31Å | |
| F21 | C2 | sing | 1.40Å | 1.29Å | |
| C2 | C1 | sing | 1.51Å | 1.55Å | |
| C2 | F22 | sing | 1.40Å | 1.47Å | |
| C1 | O2 | doub | 1.21Å | 1.22Å | |
| C1 | O1 | sing | 1.34Å | 1.26Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F61 | C6 | F62 | 111.7° | 109.5° |
| F61 | C6 | C7 | 113.8° | 109.5° |
| F61 | C6 | C5 | 108.0° | 109.5° |
| F72 | C7 | C6 | 100.8° | 109.5° |
| F72 | C7 | F71 | 102.7° | 109.5° |
| F72 | C7 | C8 | 111.0° | 109.5° |
| F41 | C4 | F42 | 102.1° | 109.4° |
| F41 | C4 | C5 | 106.8° | 109.5° |
| F41 | C4 | C3 | 106.8° | 109.5° |
| F62 | C6 | C7 | 106.1° | 109.5° |
| F62 | C6 | C5 | 104.9° | 109.5° |
| C7 | C6 | C5 | 112.0° | 109.5° |
| C6 | C7 | F71 | 108.8° | 109.5° |
| C6 | C7 | C8 | 123.7° | 109.5° |
| C6 | C5 | C4 | 116.4° | 109.5° |
| C6 | C5 | F52 | 106.7° | 109.5° |
| C6 | C5 | F51 | 108.8° | 109.5° |
| F42 | C4 | C5 | 106.8° | 109.5° |
| F42 | C4 | C3 | 113.6° | 109.5° |
| F71 | C7 | C8 | 107.9° | 109.5° |
| C7 | C8 | C9 | 114.6° | 109.5° |
| C7 | C8 | F81 | 110.2° | 109.5° |
| C7 | C8 | F82 | 107.8° | 109.5° |
| C5 | C4 | C3 | 119.2° | 109.4° |
| C4 | C5 | F52 | 109.1° | 109.5° |
| C4 | C5 | F51 | 105.3° | 109.5° |
| C4 | C3 | F32 | 103.5° | 109.5° |
| C4 | C3 | F31 | 105.9° | 109.5° |
| C4 | C3 | C2 | 118.4° | 109.5° |
| F32 | C3 | F31 | 106.9° | 109.4° |
| F32 | C3 | C2 | 102.4° | 109.5° |
| F93 | C9 | F92 | 103.9° | 109.5° |
| F93 | C9 | C8 | 113.9° | 109.5° |
| F93 | C9 | F91 | 113.8° | 109.5° |
| F52 | C5 | F51 | 110.6° | 109.5° |
| F31 | C3 | C2 | 118.2° | 109.4° |
| C3 | C2 | F21 | 111.4° | 109.5° |
| C3 | C2 | C1 | 118.2° | 109.5° |
| C3 | C2 | F22 | 99.5° | 109.4° |
| F92 | C9 | C8 | 112.1° | 109.5° |
| F92 | C9 | F91 | 105.5° | 109.5° |
| C9 | C8 | F81 | 106.4° | 109.5° |
| C9 | C8 | F82 | 107.1° | 109.5° |
| C8 | C9 | F91 | 107.4° | 109.5° |
| F81 | C8 | F82 | 110.8° | 109.5° |
| F21 | C2 | C1 | 113.5° | 109.5° |
| F21 | C2 | F22 | 108.2° | 109.5° |
| C1 | C2 | F22 | 104.3° | 109.5° |
| C2 | C1 | O2 | 115.6° | 120.0° |
| C2 | C1 | O1 | 117.1° | 120.0° |
| O2 | C1 | O1 | 127.1° | 120.0° |
| C1 | O1 | H1 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F61 | C6 | C7 | F72 | 61.7° | 60.0° |
| F61 | C6 | F62 | C7 | 124.5° | 120.1° |
| F61 | C6 | F62 | C5 | 116.8° | 120.0° |
| F61 | C6 | C7 | C5 | 122.9° | 120.0° |
| F61 | C6 | C7 | F71 | 45.8° | 180.0° |
| F61 | C6 | C7 | C8 | 173.9° | 60.0° |
| F61 | C6 | C5 | C4 | 49.3° | 60.0° |
| F61 | C6 | C5 | F52 | 72.7° | 180.0° |
| F61 | C6 | C5 | F51 | 168.0° | 60.0° |
| F72 | C7 | C6 | F62 | 61.5° | 180.0° |
| F72 | C7 | C6 | F71 | 107.5° | 120.0° |
| F72 | C7 | C6 | C8 | 124.4° | 120.0° |
| F72 | C7 | C6 | C5 | 175.4° | 60.0° |
| F72 | C7 | F71 | C8 | 117.3° | 120.0° |
| F72 | C7 | C8 | C9 | 45.6° | 60.0° |
| F72 | C7 | C8 | F81 | 74.4° | 60.0° |
| F72 | C7 | C8 | F82 | 164.7° | 180.0° |
| F41 | C4 | C5 | C6 | 59.3° | 60.0° |
| F41 | C4 | F42 | C5 | 111.9° | 120.0° |
| F41 | C4 | F42 | C3 | 114.6° | 120.0° |
| F41 | C4 | C5 | C3 | 120.9° | 120.0° |
| F41 | C4 | C3 | F32 | 58.8° | 60.0° |
| F41 | C4 | C5 | F52 | 61.4° | 180.0° |
| F41 | C4 | C5 | F51 | 179.9° | 60.0° |
| F41 | C4 | C3 | F31 | 53.5° | 180.0° |
| F41 | C4 | C3 | C2 | 171.1° | 60.0° |
| F62 | C6 | C7 | C5 | 113.9° | 120.0° |
| F62 | C6 | C7 | F71 | 168.9° | 60.0° |
| F62 | C6 | C7 | C8 | 63.0° | 60.0° |
| F62 | C6 | C5 | C4 | 70.0° | 60.0° |
| F62 | C6 | C5 | F52 | 168.1° | 60.0° |
| F62 | C6 | C5 | F51 | 48.7° | NaN° |
| C6 | C7 | F71 | C8 | 136.5° | 120.0° |
| C7 | C6 | C5 | C4 | 175.4° | 180.0° |
| C7 | C6 | C5 | F52 | 53.4° | 60.0° |
| C7 | C6 | C5 | F51 | 65.9° | 60.0° |
| C6 | C7 | C8 | C9 | 165.3° | 180.0° |
| C6 | C7 | C8 | F81 | 45.4° | 60.0° |
| C6 | C7 | C8 | F82 | 75.6° | 60.0° |
| C6 | C5 | C4 | F42 | 49.3° | 60.0° |
| C5 | C6 | C7 | F71 | 77.1° | 60.0° |
| C5 | C6 | C7 | C8 | 50.9° | 180.0° |
| C6 | C5 | C4 | F52 | 120.7° | 120.0° |
| C6 | C5 | C4 | F51 | 120.6° | 120.0° |
| C6 | C5 | C4 | C3 | 179.8° | 180.0° |
| C6 | C5 | F52 | F51 | 118.1° | 120.0° |
| F42 | C4 | C5 | C3 | 130.4° | 120.0° |
| F42 | C4 | C3 | F32 | 53.0° | 180.0° |
| F42 | C4 | C5 | F52 | 170.0° | 60.0° |
| F42 | C4 | C5 | F51 | 71.2° | 180.0° |
| F42 | C4 | C3 | F31 | 165.3° | 60.0° |
| F42 | C4 | C3 | C2 | 59.3° | 60.0° |
| F71 | C7 | C8 | C9 | 66.2° | 60.0° |
| F71 | C7 | C8 | F81 | 173.9° | 180.0° |
| F71 | C7 | C8 | F82 | 52.9° | 60.0° |
| C7 | C8 | C9 | F93 | 57.0° | 180.0° |
| C7 | C8 | C9 | F92 | 60.5° | 60.0° |
| C7 | C8 | C9 | F81 | 122.0° | 120.0° |
| C7 | C8 | C9 | F82 | 119.4° | 120.0° |
| C7 | C8 | F81 | F82 | 119.2° | 120.0° |
| C7 | C8 | C9 | F91 | 176.0° | 60.0° |
| C5 | C4 | C3 | F32 | 179.7° | 60.0° |
| C4 | C5 | F52 | F51 | 115.4° | 120.0° |
| C5 | C4 | C3 | F31 | 67.4° | 60.0° |
| C5 | C4 | C3 | C2 | 68.0° | 180.0° |
| C4 | C3 | F32 | F31 | 111.6° | 120.1° |
| C4 | C3 | F32 | C2 | 123.6° | 120.0° |
| C3 | C4 | C5 | F52 | 59.6° | 60.0° |
| C3 | C4 | C5 | F51 | 59.2° | 60.0° |
| C4 | C3 | F31 | C2 | 135.5° | 120.0° |
| C4 | C3 | C2 | F21 | 31.0° | 60.0° |
| C4 | C3 | C2 | C1 | 165.1° | 180.0° |
| C4 | C3 | C2 | F22 | 82.9° | 60.0° |
| F32 | C3 | F31 | C2 | 114.6° | 120.0° |
| F32 | C3 | C2 | F21 | 81.9° | 180.0° |
| F32 | C3 | C2 | C1 | 52.1° | 59.9° |
| F32 | C3 | C2 | F22 | 164.1° | 60.1° |
| F93 | C9 | F92 | C8 | 123.4° | 120.0° |
| F93 | C9 | F92 | F91 | 120.0° | 120.0° |
| F93 | C9 | C8 | F91 | 127.0° | 120.0° |
| F93 | C9 | C8 | F81 | 65.0° | 60.0° |
| F93 | C9 | C8 | F82 | 176.5° | 60.0° |
| F31 | C3 | C2 | F21 | 161.0° | 60.0° |
| F31 | C3 | C2 | C1 | 64.9° | 60.0° |
| F31 | C3 | C2 | F22 | 47.1° | NaN° |
| C3 | C2 | F21 | C1 | 136.3° | 120.0° |
| C3 | C2 | F21 | F22 | 108.4° | 120.0° |
| C3 | C2 | C1 | F22 | 109.3° | 120.0° |
| C3 | C2 | C1 | O2 | 34.8° | 25.0° |
| C3 | C2 | C1 | O1 | 149.4° | 155.0° |
| F92 | C9 | C8 | F91 | 115.5° | 120.0° |
| F92 | C9 | C8 | F81 | 177.4° | 180.0° |
| F92 | C9 | C8 | F82 | 58.9° | 60.0° |
| C9 | C8 | F81 | F82 | 116.1° | 120.0° |
| F81 | C8 | C9 | F91 | 62.0° | 60.0° |
| F82 | C8 | C9 | F91 | 56.6° | NaN° |
| F21 | C2 | C1 | F22 | 117.5° | 120.0° |
| F21 | C2 | C1 | O2 | 167.9° | 145.0° |
| F21 | C2 | C1 | O1 | 16.3° | 35.0° |
| C2 | C1 | O2 | O1 | 175.3° | 180.0° |
| C2 | C1 | O1 | H1 | 175.3° | 180.0° |
| F22 | C2 | C1 | O2 | 74.5° | 95.0° |
| F22 | C2 | C1 | O1 | 101.3° | 85.0° |
| O2 | C1 | O1 | H1 | 0.0° | 0.0° |
