KGK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C2 | sing | 1.35Å | 1.35Å | |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| F1 | C3 | sing | 1.35Å | 1.34Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | F3 | sing | 1.35Å | 1.34Å | |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.79Å | |
| C5 | F2 | sing | 1.35Å | 1.34Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | N | sing | 1.66Å | 1.61Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C2 | C1 | 118.7° | 120.0° |
| F | C2 | C3 | 119.2° | 120.0° |
| C | C1 | C2 | 121.9° | 120.0° |
| C | C1 | C6 | 122.1° | 120.0° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H5 | 109.5° | 109.4° |
| C1 | C2 | C3 | 122.1° | 120.0° |
| C2 | C1 | C6 | 116.0° | 120.0° |
| C2 | C3 | F1 | 118.2° | 120.0° |
| C2 | C3 | C4 | 121.5° | 120.0° |
| C1 | C6 | F3 | 118.7° | 120.0° |
| C1 | C6 | C5 | 123.0° | 120.0° |
| F1 | C3 | C4 | 120.3° | 120.0° |
| C3 | C4 | C5 | 116.4° | 120.0° |
| C3 | C4 | S | 121.9° | 120.0° |
| F3 | C6 | C5 | 118.3° | 120.0° |
| C6 | C5 | C4 | 121.0° | 120.0° |
| C6 | C5 | F2 | 118.1° | 120.0° |
| C5 | C4 | S | 121.6° | 120.0° |
| C4 | C5 | F2 | 121.0° | 120.0° |
| C4 | S | O | 106.3° | 106.4° |
| C4 | S | O1 | 106.2° | 106.4° |
| C4 | S | N | 108.0° | 107.2° |
| O | S | O1 | 120.6° | 123.1° |
| O | S | N | 107.4° | 106.4° |
| O1 | S | N | 107.8° | 106.4° |
| S | N | H1 | 109.5° | 120.0° |
| S | N | H2 | 109.5° | 120.0° |
| H1 | N | H2 | 109.5° | 119.9° |
| H3 | C | H4 | 109.5° | 109.5° |
| H3 | C | H5 | 109.4° | 109.5° |
| H4 | C | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C2 | C1 | C | 1.9° | 0.0° |
| F | C2 | C1 | C3 | 179.2° | 179.8° |
| F | C2 | C1 | C6 | 178.8° | 180.0° |
| F | C2 | C3 | F1 | 1.8° | 0.2° |
| F | C2 | C3 | C4 | 178.5° | 179.7° |
| C | C1 | C2 | C6 | 179.2° | 180.0° |
| C | C1 | C2 | C3 | 178.9° | 179.8° |
| C | C1 | C6 | F3 | 0.4° | 0.0° |
| C | C1 | C6 | C5 | 179.1° | 180.0° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H5 | 120.0° | 119.9° |
| C1 | C2 | C3 | F1 | 179.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.5° |
| C2 | C1 | C6 | F3 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C | H3 | 89.6° | 90.0° |
| C2 | C1 | C | H4 | 150.4° | 30.1° |
| C2 | C1 | C | H5 | 30.4° | 150.0° |
| C3 | C2 | C1 | C6 | 0.4° | 0.2° |
| C2 | C3 | F1 | C4 | 179.7° | 179.5° |
| C2 | C3 | C4 | C5 | 0.8° | 0.5° |
| C2 | C3 | C4 | S | 178.1° | 179.7° |
| C1 | C6 | F3 | C5 | 179.5° | 179.9° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | F2 | 179.9° | 180.0° |
| C6 | C1 | C | H3 | 89.6° | 90.0° |
| C6 | C1 | C | H4 | 30.4° | 149.9° |
| C6 | C1 | C | H5 | 150.4° | 30.0° |
| F1 | C3 | C4 | C5 | 179.0° | 179.9° |
| F1 | C3 | C4 | S | 2.2° | 0.2° |
| C3 | C4 | C5 | C6 | 0.5° | 0.3° |
| C3 | C4 | C5 | S | 178.9° | 179.7° |
| C3 | C4 | C5 | F2 | 179.6° | 179.8° |
| C3 | C4 | S | O | 13.3° | 23.3° |
| C3 | C4 | S | O1 | 116.2° | 156.2° |
| C3 | C4 | S | N | 128.3° | 90.2° |
| F3 | C6 | C5 | C4 | 179.7° | 180.0° |
| F3 | C6 | C5 | F2 | 0.4° | 0.1° |
| C6 | C5 | C4 | F2 | 179.9° | 179.9° |
| C6 | C5 | C4 | S | 178.4° | 179.9° |
| C5 | C4 | S | O | 167.9° | 156.4° |
| C5 | C4 | S | O1 | 62.6° | 23.6° |
| C5 | C4 | S | N | 52.9° | 90.0° |
| S | C4 | C5 | F2 | 1.6° | 0.1° |
| C4 | S | O | O1 | 120.8° | 122.9° |
| C4 | S | O | N | 115.4° | 114.1° |
| C4 | S | O1 | N | 115.6° | 114.1° |
| C4 | S | N | H1 | 180.0° | 0.0° |
| C4 | S | N | H2 | 60.0° | 180.0° |
| O | S | O1 | N | 123.6° | 123.0° |
| O | S | N | H1 | 65.7° | 113.6° |
| O | S | N | H2 | 174.3° | 66.5° |
| O1 | S | N | H1 | 65.6° | 113.5° |
| O1 | S | N | H2 | 54.4° | 66.5° |
| S | N | H1 | H2 | 120.0° | 180.0° |
| H3 | C | H4 | H5 | 120.0° | 120.1° |
