FB1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C6 | sing | 1.74Å | 1.66Å | |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | S | sing | 1.76Å | 1.67Å | |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| S | O1 | doub | 1.42Å | 1.40Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| S | N | sing | 1.66Å | 1.61Å | |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N | H1N | sing | 0.97Å | 1.00Å | |
| N | H2N | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C6 | C1 | 120.3° | 120.0° |
| CL1 | C6 | C5 | 116.3° | 120.0° |
| C1 | C6 | C5 | 123.4° | 120.0° |
| C6 | C1 | S | 124.3° | 120.0° |
| C6 | C1 | C2 | 114.2° | 120.0° |
| C6 | C5 | C4 | 121.0° | 120.0° |
| C6 | C5 | H5 | 119.5° | 120.0° |
| S | C1 | C2 | 121.4° | 120.0° |
| C1 | S | O1 | 110.1° | 106.4° |
| C1 | S | O2 | 107.1° | 106.4° |
| C1 | S | N | 111.1° | 107.3° |
| C1 | C2 | C3 | 122.5° | 120.0° |
| C1 | C2 | H2 | 118.8° | 119.9° |
| O1 | S | O2 | 109.4° | 123.1° |
| O1 | S | N | 113.0° | 106.4° |
| O2 | S | N | 105.8° | 106.4° |
| S | N | H1N | 109.5° | 120.0° |
| S | N | H2N | 109.5° | 120.0° |
| C5 | C4 | C3 | 117.5° | 120.0° |
| C4 | C5 | H5 | 119.5° | 120.0° |
| C5 | C4 | H4 | 121.2° | 120.0° |
| C4 | C3 | C2 | 121.3° | 120.1° |
| C3 | C4 | H4 | 121.2° | 120.0° |
| C4 | C3 | H3 | 119.4° | 119.9° |
| C3 | C2 | H2 | 118.7° | 120.0° |
| C2 | C3 | H3 | 119.3° | 120.0° |
| H1N | N | H2N | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C6 | C1 | C5 | 179.9° | 179.7° |
| CL1 | C6 | C1 | S | 4.2° | 0.1° |
| CL1 | C6 | C1 | C2 | 179.4° | 180.0° |
| CL1 | C6 | C5 | C4 | 177.5° | 179.8° |
| CL1 | C6 | C5 | H5 | 2.5° | 0.0° |
| C6 | C1 | S | C2 | 176.2° | 180.0° |
| C6 | C1 | S | O1 | 63.2° | 48.5° |
| C6 | C1 | S | O2 | 55.7° | 178.6° |
| C6 | C1 | S | N | 170.8° | 65.1° |
| C1 | C6 | C5 | C4 | 2.5° | 0.5° |
| C6 | C1 | C2 | C3 | 0.8° | 0.0° |
| C1 | C6 | C5 | H5 | 177.5° | 179.7° |
| C6 | C1 | C2 | H2 | 179.2° | 180.0° |
| C5 | C6 | C1 | S | 175.8° | 179.8° |
| C5 | C6 | C1 | C2 | 0.7° | 0.2° |
| C6 | C5 | C4 | H5 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 2.8° | 0.5° |
| C6 | C5 | C4 | H4 | 177.2° | 179.7° |
| C1 | S | O1 | O2 | 117.5° | 122.9° |
| C1 | S | O1 | N | 124.9° | 114.2° |
| C1 | S | O2 | N | 118.6° | 114.1° |
| S | C1 | C2 | C3 | 177.3° | 179.9° |
| S | C1 | C2 | H2 | 2.7° | 0.0° |
| C1 | S | N | H1N | 26.2° | 0.0° |
| C1 | S | N | H2N | 93.8° | 180.0° |
| C2 | C1 | S | O1 | 120.6° | 131.5° |
| C2 | C1 | S | O2 | 120.5° | 1.4° |
| C2 | C1 | S | N | 5.4° | 115.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 179.5° | 179.9° |
| O1 | S | O2 | N | 122.0° | 122.9° |
| O1 | S | N | H1N | 150.5° | 113.6° |
| O1 | S | N | H2N | 30.5° | 66.4° |
| O2 | S | N | H1N | 89.8° | 113.6° |
| O2 | S | N | H2N | 150.2° | 66.5° |
| S | N | H1N | H2N | 120.0° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 1.4° | 0.2° |
| C5 | C4 | C3 | H3 | 178.7° | 179.8° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 177.2° | 179.7° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| C2 | C3 | C4 | H4 | 178.6° | 180.0° |
| H5 | C5 | C4 | H4 | 2.8° | 0.0° |
| H2 | C2 | C3 | H3 | 0.5° | 0.0° |
| H4 | C4 | C3 | H3 | 1.3° | 0.0° |
