KJ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C7 | sing | 1.35Å | 1.34Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C7 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| F2 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | F | sing | 1.35Å | 1.35Å | |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.77Å | |
| C4 | F1 | sing | 1.35Å | 1.34Å | |
| N | S | sing | 1.66Å | 1.60Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| 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 | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C7 | C2 | 119.2° | 120.0° |
| F3 | C7 | C6 | 118.2° | 120.0° |
| C | C1 | C2 | 111.7° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.4° | 109.5° |
| C1 | C | H5 | 109.5° | 109.4° |
| C | C1 | H6 | 108.9° | 109.4° |
| C | C1 | H7 | 108.9° | 109.5° |
| C1 | C2 | C7 | 121.9° | 120.0° |
| C1 | C2 | C3 | 121.9° | 120.0° |
| C2 | C1 | H6 | 108.9° | 109.5° |
| C2 | C1 | H7 | 108.9° | 109.5° |
| C2 | C7 | C6 | 122.7° | 120.0° |
| C7 | C2 | C3 | 116.1° | 120.0° |
| C7 | C6 | F2 | 118.3° | 120.0° |
| C7 | C6 | C5 | 120.3° | 120.0° |
| C2 | C3 | F | 119.2° | 120.0° |
| C2 | C3 | C4 | 122.5° | 120.0° |
| F2 | C6 | C5 | 121.4° | 120.0° |
| C6 | C5 | C4 | 117.9° | 120.0° |
| C6 | C5 | S | 123.7° | 120.0° |
| F | C3 | C4 | 118.3° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C3 | C4 | F1 | 118.5° | 120.0° |
| C4 | C5 | S | 118.4° | 119.9° |
| C5 | C4 | F1 | 121.0° | 120.1° |
| C5 | S | N | 108.7° | 107.2° |
| C5 | S | O1 | 103.9° | 106.4° |
| C5 | S | O | 106.2° | 106.4° |
| N | S | O1 | 109.3° | 106.4° |
| N | S | O | 109.2° | 106.4° |
| S | N | H1 | 109.5° | 120.0° |
| S | N | H2 | 109.5° | 120.0° |
| O1 | S | O | 119.0° | 123.1° |
| H1 | N | H2 | 109.5° | 120.0° |
| H3 | C | H4 | 109.5° | 109.5° |
| H3 | C | H5 | 109.5° | 109.4° |
| H4 | C | H5 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C7 | C2 | C1 | 1.4° | 0.2° |
| F3 | C7 | C2 | C6 | 179.2° | 179.8° |
| F3 | C7 | C2 | C3 | 179.6° | 180.0° |
| F3 | C7 | C6 | F2 | 4.9° | 0.3° |
| F3 | C7 | C6 | C5 | 178.1° | 179.7° |
| C | C1 | C2 | H6 | 120.4° | 120.0° |
| C | C1 | C2 | H7 | 120.3° | 120.0° |
| C | C1 | C2 | C7 | 94.8° | 90.0° |
| C | C1 | C2 | C3 | 83.3° | 89.8° |
| C1 | C | H3 | H4 | 120.0° | 120.1° |
| C1 | C | H3 | H5 | 120.0° | 119.9° |
| C1 | C | H4 | H5 | 120.0° | 119.9° |
| C | C1 | H6 | H7 | 119.0° | 119.9° |
| C1 | C2 | C7 | C3 | 178.2° | 179.8° |
| C1 | C2 | C7 | C6 | 177.8° | 180.0° |
| C1 | C2 | C3 | F | 2.6° | 0.2° |
| C1 | C2 | C3 | C4 | 177.0° | 179.7° |
| C2 | C1 | C | H3 | 180.0° | 180.0° |
| C2 | C1 | C | H4 | 60.0° | 60.0° |
| C2 | C1 | C | H5 | 60.0° | 60.0° |
| C2 | C1 | H6 | H7 | 118.9° | 120.0° |
| C2 | C7 | C6 | F2 | 175.9° | 180.0° |
| C2 | C7 | C6 | C5 | 1.1° | 0.0° |
| C7 | C2 | C3 | F | 179.3° | 180.0° |
| C7 | C2 | C3 | C4 | 1.2° | 0.5° |
| C7 | C2 | C1 | H6 | 144.9° | 30.0° |
| C7 | C2 | C1 | H7 | 25.6° | 150.0° |
| C6 | C7 | C2 | C3 | 0.4° | 0.2° |
| C7 | C6 | F2 | C5 | 177.0° | 180.0° |
| C7 | C6 | C5 | C4 | 1.8° | 0.0° |
| C7 | C6 | C5 | S | 179.6° | 180.0° |
| C2 | C3 | F | C4 | 179.6° | 179.5° |
| C2 | C3 | C4 | C5 | 0.4° | 0.5° |
| C2 | C3 | C4 | F1 | 180.0° | 179.7° |
| C3 | C2 | C1 | H6 | 37.1° | 150.3° |
| C3 | C2 | C1 | H7 | 156.4° | 30.3° |
| F2 | C6 | C5 | C4 | 175.1° | 180.0° |
| F2 | C6 | C5 | S | 3.5° | 0.0° |
| C6 | C5 | C4 | C3 | 1.1° | 0.2° |
| C6 | C5 | C4 | S | 178.7° | 180.0° |
| C6 | C5 | C4 | F1 | 178.5° | 180.0° |
| C6 | C5 | S | N | 1.2° | 90.0° |
| C6 | C5 | S | O1 | 117.5° | 156.5° |
| C6 | C5 | S | O | 116.2° | 23.6° |
| F | C3 | C4 | C5 | 180.0° | 180.0° |
| F | C3 | C4 | F1 | 0.4° | 0.3° |
| C3 | C4 | C5 | F1 | 179.6° | 179.7° |
| C3 | C4 | C5 | S | 179.8° | 179.7° |
| C4 | C5 | S | N | 177.4° | 90.0° |
| C4 | C5 | S | O1 | 61.1° | 23.5° |
| C4 | C5 | S | O | 65.2° | 156.5° |
| S | C5 | C4 | F1 | 0.2° | 0.0° |
| C5 | S | N | O1 | 112.8° | 113.6° |
| C5 | S | N | O | 115.4° | 113.5° |
| C5 | S | O1 | O | 117.7° | 123.0° |
| C5 | S | N | H1 | 180.0° | 150.0° |
| C5 | S | N | H2 | 60.0° | 30.0° |
| N | S | O1 | O | 126.4° | 122.9° |
| S | N | H1 | H2 | 120.0° | 180.0° |
| O1 | S | N | H1 | 67.2° | 96.4° |
| O1 | S | N | H2 | 52.8° | 83.5° |
| O | S | N | H1 | 64.6° | 36.4° |
| O | S | N | H2 | 175.4° | 143.6° |
| H3 | C | H4 | H5 | 120.0° | 120.0° |
| H3 | C | C1 | H6 | 59.7° | 60.0° |
| H3 | C | C1 | H7 | 59.7° | 59.9° |
| H4 | C | C1 | H6 | 60.3° | 60.0° |
| H4 | C | C1 | H7 | 179.7° | 180.0° |
| H5 | C | C1 | H6 | 179.6° | 180.0° |
| H5 | C | C1 | H7 | 60.3° | 60.1° |
