KFH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C4 | sing | 1.35Å | 1.35Å | |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| F3 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | F1 | sing | 1.35Å | 1.35Å | |
| C2 | C1 | doub | 1.39Å | 1.37Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C | S | sing | 1.76Å | 1.78Å | |
| C1 | F | sing | 1.35Å | 1.34Å | |
| N | S | sing | 1.66Å | 1.58Å | |
| O1 | S | doub | 1.42Å | 1.44Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C4 | C3 | 119.6° | 120.0° |
| F2 | C4 | C5 | 118.5° | 120.0° |
| C3 | C4 | C5 | 121.8° | 120.0° |
| C4 | C3 | C2 | 117.6° | 120.0° |
| C4 | C3 | H3 | 121.2° | 120.0° |
| C4 | C5 | F3 | 117.7° | 120.0° |
| C4 | C5 | C | 120.6° | 120.0° |
| C3 | C2 | F1 | 119.7° | 120.0° |
| C3 | C2 | C1 | 121.8° | 120.1° |
| C2 | C3 | H3 | 121.2° | 120.0° |
| F3 | C5 | C | 121.7° | 120.0° |
| C5 | C | C1 | 117.2° | 120.1° |
| C5 | C | S | 123.7° | 120.0° |
| F1 | C2 | C1 | 118.5° | 120.0° |
| C2 | C1 | C | 121.0° | 119.9° |
| C2 | C1 | F | 118.4° | 120.1° |
| C1 | C | S | 119.1° | 120.0° |
| C | C1 | F | 120.5° | 120.0° |
| C | S | N | 108.3° | 107.3° |
| C | S | O1 | 103.5° | 106.4° |
| C | S | O | 106.0° | 106.4° |
| N | S | O1 | 109.5° | 106.4° |
| N | S | O | 110.0° | 106.4° |
| S | N | H1 | 109.5° | 120.0° |
| S | N | H2 | 109.5° | 120.0° |
| O1 | S | O | 118.8° | 123.1° |
| H1 | N | H2 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C4 | C3 | C5 | 177.8° | 179.7° |
| F2 | C4 | C3 | C2 | 178.1° | 179.7° |
| F2 | C4 | C5 | F3 | 5.5° | 0.3° |
| F2 | C4 | C5 | C | 176.4° | 179.7° |
| F2 | C4 | C3 | H3 | 1.9° | 0.3° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | F3 | 176.7° | 180.0° |
| C3 | C4 | C5 | C | 1.4° | 0.0° |
| C4 | C3 | C2 | F1 | 178.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.0° | 0.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | F3 | C | 178.1° | 180.0° |
| C4 | C5 | C | C1 | 2.2° | 0.0° |
| C4 | C5 | C | S | 179.1° | 180.0° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C3 | C2 | F1 | C1 | 179.0° | 180.0° |
| C3 | C2 | C1 | C | 0.1° | 0.0° |
| C3 | C2 | C1 | F | 179.1° | 180.0° |
| F3 | C5 | C | C1 | 175.8° | 180.0° |
| F3 | C5 | C | S | 3.0° | 0.0° |
| C5 | C | C1 | C2 | 1.5° | 0.0° |
| C5 | C | C1 | S | 178.8° | 180.0° |
| C5 | C | C1 | F | 177.5° | 180.0° |
| C5 | C | S | N | 2.0° | 90.0° |
| C5 | C | S | O1 | 118.2° | 156.4° |
| C5 | C | S | O | 116.0° | 23.6° |
| F1 | C2 | C1 | C | 178.9° | 180.0° |
| F1 | C2 | C1 | F | 0.1° | 0.1° |
| F1 | C2 | C3 | H3 | 2.0° | 0.0° |
| C2 | C1 | C | F | 179.0° | 180.0° |
| C2 | C1 | C | S | 179.7° | 180.0° |
| C1 | C2 | C3 | H3 | 179.0° | 180.0° |
| C1 | C | S | N | 176.7° | 90.0° |
| C1 | C | S | O1 | 60.5° | 23.6° |
| C1 | C | S | O | 65.3° | 156.4° |
| S | C | C1 | F | 1.3° | 0.0° |
| C | S | N | O1 | 112.2° | 113.6° |
| C | S | N | O | 115.5° | 113.6° |
| C | S | O1 | O | 117.1° | 122.9° |
| C | S | N | H1 | 180.0° | 0.0° |
| C | S | N | H2 | 60.0° | 180.0° |
| N | S | O1 | O | 127.6° | 122.9° |
| S | N | H1 | H2 | 120.0° | 180.0° |
| O1 | S | N | H1 | 67.8° | 113.6° |
| O1 | S | N | H2 | 52.1° | 66.4° |
| O | S | N | H1 | 64.5° | 113.5° |
| O | S | N | H2 | 175.5° | 66.4° |
