LF6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C3 | sing | 1.35Å | 1.31Å | |
| N3 | C2 | doub | 1.28Å | 1.35Å | |
| N2 | C3 | doub | 1.32Å | 1.35Å | |
| N2 | C4 | sing | 1.47Å | 1.49Å | |
| C5 | C4 | sing | 1.55Å | 1.53Å | |
| C5 | C6 | sing | 1.54Å | 1.51Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C3 | S1 | sing | 1.77Å | 1.75Å | |
| C2 | N1 | sing | 1.34Å | 1.33Å | |
| C4 | C8 | sing | 1.55Å | 1.56Å | |
| C6 | C7 | sing | 1.54Å | 1.51Å | |
| C7 | C8 | sing | 1.54Å | 1.53Å | |
| N1 | S1 | sing | 1.70Å | 1.67Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | O1 | sing | 1.43Å | 1.42Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N3 | C2 | 109.0° | 116.9° |
| N3 | C3 | N2 | 124.6° | 127.9° |
| N3 | C3 | S1 | 111.3° | 104.2° |
| N3 | C2 | C1 | 122.2° | 120.5° |
| N3 | C2 | N1 | 117.1° | 119.1° |
| C3 | N2 | C4 | 126.2° | 120.0° |
| N2 | C3 | S1 | 124.0° | 127.9° |
| N2 | C4 | C5 | 112.0° | 111.0° |
| N2 | C4 | C8 | 114.9° | 110.7° |
| N2 | C4 | H3 | 108.9° | 110.7° |
| C4 | C5 | C6 | 103.0° | 104.2° |
| C5 | C4 | C8 | 104.1° | 102.7° |
| C5 | C4 | H3 | 108.5° | 110.7° |
| C4 | C5 | H4 | 111.1° | 110.5° |
| C4 | C5 | H5 | 111.1° | 110.5° |
| C5 | C6 | C7 | 101.6° | 106.6° |
| C6 | C5 | H4 | 111.1° | 110.5° |
| C6 | C5 | H5 | 111.1° | 110.5° |
| C5 | C6 | H6 | 111.4° | 110.0° |
| C5 | C6 | H7 | 111.4° | 110.0° |
| C1 | C2 | N1 | 120.7° | 120.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| C2 | C1 | H13 | 109.5° | 109.4° |
| C3 | S1 | N1 | 90.6° | 94.1° |
| C2 | N1 | S1 | 108.5° | 105.8° |
| C2 | N1 | H1 | 125.7° | 127.1° |
| C4 | C8 | C7 | 105.3° | 104.2° |
| C4 | C8 | C9 | 114.3° | 110.5° |
| C8 | C4 | H3 | 108.1° | 110.7° |
| C4 | C8 | H10 | 109.1° | 110.4° |
| C6 | C7 | C8 | 104.0° | 106.6° |
| C7 | C6 | H6 | 111.4° | 110.0° |
| C7 | C6 | H7 | 111.4° | 110.0° |
| C6 | C7 | H8 | 110.9° | 110.0° |
| C6 | C7 | H9 | 110.8° | 110.0° |
| C7 | C8 | C9 | 109.1° | 110.5° |
| C8 | C7 | H8 | 110.8° | 110.0° |
| C8 | C7 | H9 | 110.8° | 110.1° |
| C7 | C8 | H10 | 109.3° | 110.5° |
| S1 | N1 | H1 | 125.7° | 127.1° |
| C8 | C9 | O1 | 111.6° | 109.5° |
| C9 | C8 | H10 | 109.6° | 110.6° |
| C8 | C9 | H15 | 108.9° | 109.5° |
| C8 | C9 | H16 | 108.9° | 109.5° |
| O1 | C9 | H15 | 109.0° | 109.4° |
| O1 | C9 | H16 | 108.9° | 109.5° |
| C9 | O1 | H17 | 109.5° | 114.0° |
| H4 | C5 | H5 | 109.4° | 110.5° |
| H6 | C6 | H7 | 109.4° | 110.1° |
| H8 | C7 | H9 | 109.5° | 110.1° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C3 | N2 | S1 | 177.4° | 179.3° |
| N3 | C3 | N2 | C4 | 171.9° | 180.0° |
| C3 | N3 | C2 | C1 | 159.9° | 179.6° |
| C3 | N3 | C2 | N1 | 21.3° | 0.3° |
| N3 | C3 | S1 | N1 | 3.3° | 0.5° |
| C2 | N3 | C3 | N2 | 164.2° | 180.0° |
| N3 | C2 | C1 | N1 | 178.8° | 179.9° |
| C2 | N3 | C3 | S1 | 13.5° | 0.5° |
| N3 | C2 | N1 | S1 | 18.6° | 0.1° |
| N3 | C2 | N1 | H1 | 161.4° | 179.7° |
| N3 | C2 | C1 | H11 | 0.0° | 0.0° |
| N3 | C2 | C1 | H12 | 120.0° | 120.0° |
| N3 | C2 | C1 | H13 | 120.0° | 120.1° |
| C3 | N2 | C4 | C5 | 143.0° | 126.6° |
| C3 | N2 | C4 | C8 | 98.5° | 120.0° |
| N2 | C3 | S1 | N1 | 174.3° | 179.9° |
| C3 | N2 | C4 | H3 | 22.9° | 3.2° |
| N2 | C4 | C5 | C8 | 124.7° | 118.4° |
| N2 | C4 | C5 | H3 | 120.3° | 123.3° |
| N2 | C4 | C5 | C6 | 157.5° | 156.3° |
| C4 | N2 | C3 | S1 | 5.4° | 0.6° |
| N2 | C4 | C8 | H3 | 121.9° | 123.2° |
| N2 | C4 | C8 | C7 | 129.7° | 156.5° |
| N2 | C4 | C8 | C9 | 110.6° | 84.8° |
| N2 | C4 | C5 | H4 | 38.5° | 37.6° |
| N2 | C4 | C5 | H5 | 83.5° | 85.0° |
| N2 | C4 | C8 | H10 | 12.5° | 37.8° |
| C4 | C5 | C6 | H4 | 119.0° | 118.7° |
| C4 | C5 | C6 | H5 | 119.0° | 118.7° |
| C5 | C4 | C8 | H3 | 115.2° | 118.3° |
| C4 | C5 | C6 | C7 | 46.8° | 23.6° |
| C5 | C4 | C8 | C7 | 6.8° | 37.9° |
| C5 | C4 | C8 | C9 | 126.5° | 156.6° |
| C4 | C5 | H4 | H5 | 123.0° | 122.6° |
| C4 | C5 | C6 | H6 | 165.6° | 142.9° |
| C4 | C5 | C6 | H7 | 71.9° | 95.7° |
| C5 | C4 | C8 | H10 | 110.4° | 80.8° |
| C6 | C5 | C4 | C8 | 32.8° | 37.9° |
| C5 | C6 | C7 | H6 | 118.7° | 119.3° |
| C5 | C6 | C7 | H7 | 118.7° | 119.3° |
| C5 | C6 | C7 | C8 | 42.3° | 0.0° |
| C6 | C5 | C4 | H3 | 82.2° | 80.3° |
| C6 | C5 | H4 | H5 | 123.0° | 122.6° |
| C5 | C6 | H6 | H7 | 123.7° | 121.4° |
| C5 | C6 | C7 | H8 | 76.8° | 119.3° |
| C5 | C6 | C7 | H9 | 161.4° | 119.3° |
| C1 | C2 | N1 | S1 | 162.6° | 180.0° |
| C1 | C2 | N1 | H1 | 17.4° | 0.4° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C3 | S1 | N1 | C2 | 8.1° | 0.3° |
| C3 | S1 | N1 | H1 | 171.9° | 179.9° |
| C2 | N1 | S1 | H1 | 180.0° | 179.6° |
| N1 | C2 | C1 | H11 | 178.7° | 179.9° |
| N1 | C2 | C1 | H12 | 61.3° | 59.9° |
| N1 | C2 | C1 | H13 | 58.7° | 60.0° |
| C4 | C8 | C7 | C6 | 21.8° | 23.6° |
| C4 | C8 | C7 | C9 | 123.2° | 118.7° |
| C4 | C8 | C7 | H10 | 117.0° | 118.6° |
| C4 | C8 | C9 | H10 | 122.8° | 122.5° |
| C4 | C8 | C9 | O1 | 59.5° | 175.0° |
| C8 | C4 | C5 | H4 | 86.2° | 80.8° |
| C8 | C4 | C5 | H5 | 151.8° | 156.6° |
| C4 | C8 | C7 | H8 | 97.3° | 142.9° |
| C4 | C8 | C7 | H9 | 140.9° | 95.7° |
| C4 | C8 | C9 | H15 | 179.8° | 65.0° |
| C4 | C8 | C9 | H16 | 60.8° | 55.0° |
| C6 | C7 | C8 | H8 | 119.2° | 119.3° |
| C6 | C7 | C8 | H9 | 119.1° | 119.3° |
| C6 | C7 | C8 | C9 | 101.3° | 142.3° |
| C7 | C6 | C5 | H4 | 72.1° | 95.1° |
| C7 | C6 | C5 | H5 | 165.8° | 142.3° |
| C7 | C6 | H6 | H7 | 123.7° | 121.5° |
| C6 | C7 | H8 | H9 | 122.6° | 121.3° |
| C6 | C7 | C8 | H10 | 138.9° | 95.0° |
| C7 | C8 | C9 | H10 | 119.6° | 122.7° |
| C7 | C8 | C9 | O1 | 177.1° | 70.2° |
| C7 | C8 | C4 | H3 | 108.4° | 80.4° |
| C8 | C7 | C6 | H6 | 161.0° | 119.3° |
| C8 | C7 | C6 | H7 | 76.4° | 119.3° |
| C8 | C7 | H8 | H9 | 122.5° | 121.5° |
| C7 | C8 | C9 | H15 | 62.6° | 49.7° |
| C7 | C8 | C9 | H16 | 56.8° | 169.7° |
| C8 | C9 | O1 | H15 | 120.3° | 120.0° |
| C8 | C9 | O1 | H16 | 120.3° | 120.1° |
| C9 | C8 | C4 | H3 | 11.3° | 38.3° |
| C9 | C8 | C7 | H8 | 139.5° | 98.5° |
| C9 | C8 | C7 | H9 | 17.8° | 23.0° |
| C8 | C9 | H15 | H16 | 119.0° | 120.1° |
| C8 | C9 | O1 | H17 | 180.0° | 180.0° |
| O1 | C9 | C8 | H10 | 63.3° | 52.5° |
| O1 | C9 | H15 | H16 | 119.0° | 120.0° |
| H3 | C4 | C5 | H4 | 158.9° | 161.0° |
| H3 | C4 | C5 | H5 | 36.8° | 38.3° |
| H3 | C4 | C8 | H10 | 134.3° | 161.0° |
| H4 | C5 | C6 | H6 | 46.6° | 24.2° |
| H4 | C5 | C6 | H7 | 169.2° | 145.7° |
| H5 | C5 | C6 | H6 | 75.4° | 98.4° |
| H5 | C5 | C6 | H7 | 47.1° | 23.0° |
| H6 | C6 | C7 | H8 | 41.9° | 0.0° |
| H6 | C6 | C7 | H9 | 79.9° | 121.4° |
| H7 | C6 | C7 | H8 | 164.4° | 121.5° |
| H7 | C6 | C7 | H9 | 42.7° | 0.1° |
| H8 | C7 | C8 | H10 | 19.7° | 24.2° |
| H9 | C7 | C8 | H10 | 102.0° | 145.7° |
| H10 | C8 | C9 | H15 | 57.1° | 172.4° |
| H10 | C8 | C9 | H16 | 176.4° | 67.6° |
| H11 | C1 | H12 | H13 | 120.0° | 120.1° |
| H15 | C9 | O1 | H17 | 59.6° | 60.1° |
| H16 | C9 | O1 | H17 | 59.7° | 59.9° |
