UF5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S2 | doub | 1.42Å | 1.47Å | |
| S2 | O1 | doub | 1.42Å | 1.47Å | |
| S2 | N1 | sing | 1.68Å | 1.68Å | |
| S2 | C4 | sing | 1.77Å | 1.77Å | |
| N1 | C6 | sing | 1.48Å | 1.44Å | |
| C4 | S1 | sing | 1.75Å | 1.72Å | Aromatic |
| C4 | C3 | doub | 1.35Å | 1.39Å | Aromatic |
| S1 | C1 | sing | 1.76Å | 1.70Å | Aromatic |
| C6 | N2 | sing | 1.46Å | 1.48Å | |
| C3 | N2 | sing | 1.42Å | 1.37Å | |
| C3 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C5 | sing | 1.47Å | 1.45Å | |
| C1 | C2 | doub | 1.33Å | 1.40Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.72Å | |
| C8 | C5 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C5 | C7 | sing | 1.53Å | 1.51Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S2 | O1 | 118.0° | 123.8° |
| O2 | S2 | N1 | 109.6° | 107.1° |
| O2 | S2 | C4 | 110.5° | 107.2° |
| O1 | S2 | N1 | 112.9° | 107.3° |
| O1 | S2 | C4 | 111.1° | 107.2° |
| N1 | S2 | C4 | 91.6° | 102.1° |
| S2 | N1 | C6 | 117.9° | 114.4° |
| S2 | N1 | H9 | 107.4° | 122.9° |
| S2 | C4 | S1 | 120.9° | 126.9° |
| S2 | C4 | C3 | 124.4° | 122.3° |
| N1 | C6 | N2 | 104.6° | 110.7° |
| N1 | C6 | H7 | 110.7° | 109.4° |
| N1 | C6 | H8 | 110.7° | 109.1° |
| C6 | N1 | H9 | 107.3° | 122.7° |
| S1 | C4 | C3 | 114.6° | 110.8° |
| C4 | S1 | C1 | 89.6° | 90.9° |
| C4 | C3 | N2 | 122.8° | 123.7° |
| C4 | C3 | C2 | 109.8° | 112.6° |
| S1 | C1 | C2 | 113.5° | 109.7° |
| S1 | C1 | CL1 | 118.2° | 125.1° |
| C6 | N2 | C3 | 120.1° | 115.2° |
| C6 | N2 | C5 | 115.7° | 111.0° |
| N2 | C6 | H7 | 110.7° | 109.2° |
| N2 | C6 | H8 | 110.7° | 109.2° |
| N2 | C3 | C2 | 127.3° | 123.7° |
| C3 | N2 | C5 | 124.0° | 111.0° |
| C3 | C2 | C1 | 112.4° | 115.9° |
| C3 | C2 | H1 | 123.8° | 122.1° |
| N2 | C5 | C8 | 116.6° | 117.5° |
| N2 | C5 | C7 | 117.4° | 117.5° |
| N2 | C5 | H2 | 117.6° | 115.6° |
| C2 | C1 | CL1 | 128.2° | 125.1° |
| C1 | C2 | H1 | 123.8° | 122.1° |
| C5 | C8 | C7 | 60.2° | 60.0° |
| C8 | C5 | C7 | 59.8° | 60.0° |
| C8 | C5 | H2 | 116.4° | 117.5° |
| C5 | C8 | H6 | 120.0° | 117.5° |
| C5 | C8 | H5 | 120.0° | 117.5° |
| C8 | C7 | C5 | 60.1° | 60.0° |
| C8 | C7 | H4 | 120.0° | 117.5° |
| C8 | C7 | H3 | 120.0° | 117.5° |
| C7 | C8 | H6 | 120.0° | 117.5° |
| C7 | C8 | H5 | 120.0° | 117.5° |
| C7 | C5 | H2 | 116.4° | 117.5° |
| C5 | C7 | H4 | 120.0° | 117.5° |
| C5 | C7 | H3 | 120.0° | 117.5° |
| H7 | C6 | H8 | 109.4° | 109.2° |
| H4 | C7 | H3 | 109.5° | 115.6° |
| H6 | C8 | H5 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S2 | O1 | N1 | 129.6° | 125.5° |
| O2 | S2 | O1 | C4 | 129.1° | 125.4° |
| O2 | S2 | N1 | C4 | 112.5° | 112.5° |
| O2 | S2 | N1 | C6 | 172.6° | 148.7° |
| O2 | S2 | C4 | S1 | 46.8° | 62.3° |
| O2 | S2 | C4 | C3 | 130.7° | 118.7° |
| O2 | S2 | N1 | H9 | 66.2° | 31.7° |
| O1 | S2 | N1 | C4 | 113.7° | 112.6° |
| O1 | S2 | N1 | C6 | 53.6° | 76.3° |
| O1 | S2 | C4 | S1 | 86.3° | 72.6° |
| O1 | S2 | C4 | C3 | 96.3° | 106.4° |
| O1 | S2 | N1 | H9 | 67.6° | 103.3° |
| S2 | N1 | C6 | H9 | 121.2° | 179.6° |
| N1 | S2 | C4 | S1 | 158.4° | 174.8° |
| N1 | S2 | C4 | C3 | 19.1° | 6.3° |
| S2 | N1 | C6 | N2 | 75.2° | 64.5° |
| S2 | N1 | C6 | H7 | 44.1° | 55.8° |
| S2 | N1 | C6 | H8 | 165.6° | 175.2° |
| C4 | S2 | N1 | C6 | 60.1° | 36.2° |
| S2 | C4 | S1 | C3 | 177.7° | 179.1° |
| S2 | C4 | S1 | C1 | 179.2° | 178.6° |
| S2 | C4 | C3 | N2 | 3.1° | 2.0° |
| S2 | C4 | C3 | C2 | 179.4° | 178.3° |
| C4 | S2 | N1 | H9 | 178.7° | 144.1° |
| N1 | C6 | N2 | H7 | 119.3° | 120.5° |
| N1 | C6 | N2 | H8 | 119.2° | 120.2° |
| N1 | C6 | N2 | C3 | 40.6° | 58.5° |
| N1 | C6 | N2 | C5 | 145.0° | 174.3° |
| N1 | C6 | H7 | H8 | 122.3° | 119.4° |
| S1 | C4 | C3 | N2 | 179.3° | 178.9° |
| S1 | C4 | C3 | C2 | 1.8° | 0.8° |
| C4 | S1 | C1 | C2 | 0.8° | 0.0° |
| C4 | S1 | C1 | CL1 | 179.1° | 179.7° |
| C3 | C4 | S1 | C1 | 1.5° | 0.5° |
| C4 | C3 | N2 | C6 | 6.1° | 27.3° |
| C4 | C3 | N2 | C2 | 177.1° | 179.6° |
| C4 | C3 | N2 | C5 | 179.9° | 154.5° |
| C4 | C3 | C2 | C1 | 1.1° | 0.9° |
| C4 | C3 | C2 | H1 | 178.9° | 179.2° |
| S1 | C1 | C2 | C3 | 0.0° | 0.5° |
| S1 | C1 | C2 | CL1 | 179.9° | 179.7° |
| S1 | C1 | C2 | H1 | 180.0° | 179.6° |
| C6 | N2 | C3 | C5 | 173.8° | 127.2° |
| C6 | N2 | C3 | C2 | 171.0° | 153.0° |
| C6 | N2 | C5 | C8 | 53.9° | 8.1° |
| C6 | N2 | C5 | C7 | 121.9° | 60.5° |
| C6 | N2 | C5 | H2 | 91.4° | 153.8° |
| N2 | C6 | H7 | H8 | 122.2° | 119.3° |
| N2 | C6 | N1 | H9 | 163.6° | 115.9° |
| N2 | C3 | C2 | C1 | 178.5° | 178.8° |
| C3 | N2 | C5 | C8 | 132.0° | 121.3° |
| C3 | N2 | C5 | C7 | 64.0° | 170.0° |
| N2 | C3 | C2 | H1 | 1.5° | 1.1° |
| C3 | N2 | C5 | H2 | 82.7° | 24.3° |
| C3 | N2 | C6 | H7 | 78.6° | 62.0° |
| C3 | N2 | C6 | H8 | 159.9° | 178.7° |
| C2 | C3 | N2 | C5 | 2.9° | 25.8° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | CL1 | 180.0° | 179.8° |
| N2 | C5 | C8 | C7 | 107.8° | 107.5° |
| N2 | C5 | C8 | H2 | 145.7° | 145.0° |
| N2 | C5 | C7 | H2 | 147.1° | 145.0° |
| C5 | N2 | C6 | H7 | 95.7° | 65.2° |
| C5 | N2 | C6 | H8 | 25.8° | 54.1° |
| N2 | C5 | C7 | H4 | 144.2° | 0.0° |
| N2 | C5 | C7 | H3 | 3.2° | 145.0° |
| N2 | C5 | C8 | H6 | 142.7° | 145.0° |
| N2 | C5 | C8 | H5 | 1.7° | 0.0° |
| CL1 | C1 | C2 | H1 | 0.1° | 0.2° |
| C5 | C8 | C7 | H6 | 109.5° | 107.4° |
| C5 | C8 | C7 | H5 | 109.5° | 107.5° |
| C8 | C5 | C7 | H2 | 106.6° | 107.5° |
| C5 | C8 | C7 | H4 | 109.5° | 107.5° |
| C5 | C8 | C7 | H3 | 109.5° | 107.4° |
| C5 | C8 | H6 | H5 | 144.7° | 145.7° |
| C8 | C7 | H4 | H3 | 144.7° | 145.7° |
| C7 | C8 | H6 | H5 | 144.6° | 145.7° |
| C5 | C7 | H4 | H3 | 144.7° | 145.6° |
| H2 | C5 | C7 | H4 | 2.9° | 145.0° |
| H2 | C5 | C7 | H3 | 143.9° | 0.1° |
| H2 | C5 | C8 | H6 | 3.0° | 0.0° |
| H2 | C5 | C8 | H5 | 144.0° | 145.0° |
| H7 | C6 | N1 | H9 | 77.2° | 123.8° |
| H8 | C6 | N1 | H9 | 44.4° | 4.4° |
| H4 | C7 | C8 | H6 | 0.1° | 145.0° |
| H4 | C7 | C8 | H5 | 141.0° | 0.0° |
| H3 | C7 | C8 | H6 | 141.0° | 0.0° |
| H3 | C7 | C8 | H5 | 0.0° | 145.1° |
