FBW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | F | sing | 1.35Å | 1.36Å | |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.66Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| S | N2 | sing | 1.66Å | 1.60Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | O2 | doub | 1.42Å | 1.45Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | H21N | sing | 0.97Å | 1.00Å | |
| N2 | H22N | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.0° | 120.0° |
| C1 | C2 | C3 | 120.8° | 119.9° |
| C1 | C2 | F | 120.0° | 120.0° |
| C2 | C1 | H1 | 120.5° | 120.0° |
| C1 | C6 | C5 | 120.4° | 120.0° |
| C6 | C1 | H1 | 120.5° | 120.0° |
| C1 | C6 | H6 | 119.8° | 120.0° |
| C3 | C2 | F | 119.2° | 120.1° |
| C2 | C3 | C4 | 121.7° | 120.0° |
| C2 | C3 | H3 | 119.2° | 120.0° |
| C3 | C4 | C5 | 116.1° | 120.0° |
| C3 | C4 | S | 121.3° | 120.0° |
| C4 | C3 | H3 | 119.2° | 120.0° |
| C5 | C4 | S | 122.5° | 120.0° |
| C4 | C5 | C6 | 122.1° | 120.1° |
| C4 | C5 | H5 | 119.0° | 120.0° |
| C4 | S | N2 | 108.6° | 107.2° |
| C4 | S | O1 | 104.1° | 106.4° |
| C4 | S | O2 | 106.8° | 106.4° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C6 | C5 | H5 | 119.0° | 120.0° |
| N2 | S | O1 | 109.3° | 106.4° |
| N2 | S | O2 | 111.2° | 106.4° |
| S | N2 | H21N | 109.5° | 120.0° |
| S | N2 | H22N | 109.4° | 120.0° |
| O1 | S | O2 | 116.3° | 123.2° |
| H21N | N2 | H22N | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | F | 179.2° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C2 | C1 | C6 | C5 | 1.1° | 0.0° |
| C2 | C1 | C6 | H6 | 178.9° | 180.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.8° | 0.0° |
| C6 | C1 | C2 | F | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.9° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.1° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | S | 179.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.2° | 179.7° |
| F | C2 | C3 | C4 | 179.6° | 180.0° |
| F | C2 | C1 | H1 | 0.0° | 0.3° |
| F | C2 | C3 | H3 | 0.4° | 0.0° |
| C3 | C4 | C5 | S | 178.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | S | N2 | 136.6° | 90.0° |
| C3 | C4 | S | O1 | 107.0° | 156.5° |
| C3 | C4 | S | O2 | 16.5° | 23.5° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | S | N2 | 44.5° | 90.0° |
| C5 | C4 | S | O1 | 71.8° | 23.5° |
| C5 | C4 | S | O2 | 164.6° | 156.4° |
| C4 | C5 | C6 | H6 | 179.1° | 180.0° |
| C5 | C4 | C3 | H3 | 179.9° | 179.9° |
| S | C4 | C5 | C6 | 179.3° | 180.0° |
| C4 | S | N2 | O1 | 113.0° | 113.5° |
| C4 | S | N2 | O2 | 117.3° | 113.5° |
| C4 | S | O1 | O2 | 117.2° | 123.0° |
| S | C4 | C3 | H3 | 1.0° | 0.0° |
| S | C4 | C5 | H5 | 0.7° | 0.0° |
| C4 | S | N2 | H21N | 145.4° | 0.0° |
| C4 | S | N2 | H22N | 94.6° | 180.0° |
| C5 | C6 | C1 | H1 | 178.9° | 179.8° |
| N2 | S | O1 | O2 | 126.9° | 123.0° |
| S | N2 | H21N | H22N | 120.0° | 180.0° |
| O1 | S | N2 | H21N | 32.4° | 113.5° |
| O1 | S | N2 | H22N | 152.4° | 66.5° |
| O2 | S | N2 | H21N | 97.3° | 113.5° |
| O2 | S | N2 | H22N | 22.6° | 66.5° |
| H1 | C1 | C6 | H6 | 1.0° | 0.3° |
| H6 | C6 | C5 | H5 | 0.9° | 0.0° |
