WBF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.38Å | 1.34Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
| C4 | F | sing | 1.35Å | 1.31Å | |
| C3 | S | sing | 1.76Å | 1.66Å | |
| S | C6 | sing | 1.81Å | 1.81Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| N | C7 | sing | 1.35Å | 1.39Å | |
| N | N1 | sing | 1.37Å | 1.39Å | |
| C7 | O | doub | 1.21Å | 1.23Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C5 | 122.0° | 120.2° |
| C | C1 | C2 | 119.5° | 120.1° |
| C | C1 | H3 | 120.3° | 120.0° |
| C1 | C | H9 | 119.0° | 119.9° |
| C | C5 | C4 | 117.4° | 120.1° |
| C | C5 | H4 | 121.3° | 120.0° |
| C5 | C | H9 | 119.0° | 119.9° |
| C1 | C2 | C3 | 119.0° | 119.9° |
| C2 | C1 | H3 | 120.2° | 119.9° |
| C1 | C2 | H7 | 120.5° | 120.0° |
| C5 | C4 | C3 | 121.0° | 119.8° |
| C5 | C4 | F | 118.5° | 120.1° |
| C4 | C5 | H4 | 121.3° | 119.9° |
| C2 | C3 | C4 | 121.1° | 119.9° |
| C2 | C3 | S | 115.1° | 120.1° |
| C3 | C2 | H7 | 120.5° | 120.0° |
| C3 | C4 | F | 120.5° | 120.1° |
| C4 | C3 | S | 123.8° | 120.1° |
| C3 | S | C6 | 100.0° | 103.0° |
| S | C6 | C7 | 120.3° | 109.5° |
| S | C6 | H5 | 106.7° | 109.4° |
| S | C6 | H6 | 106.7° | 109.5° |
| C6 | C7 | N | 118.3° | 120.0° |
| C6 | C7 | O | 122.5° | 119.9° |
| C7 | C6 | H5 | 106.7° | 109.5° |
| C7 | C6 | H6 | 106.7° | 109.5° |
| C7 | N | N1 | 124.8° | 120.0° |
| N | C7 | O | 119.2° | 120.0° |
| C7 | N | H8 | 117.6° | 120.0° |
| N | N1 | H1 | 109.5° | 110.9° |
| N | N1 | H2 | 109.5° | 111.0° |
| N1 | N | H8 | 117.6° | 120.0° |
| H1 | N1 | H2 | 109.4° | 111.0° |
| H5 | C6 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C5 | H9 | 180.0° | 180.0° |
| C | C1 | C2 | H3 | 180.0° | 179.6° |
| C1 | C | C5 | C4 | 0.1° | 0.0° |
| C | C1 | C2 | C3 | 0.1° | 0.3° |
| C1 | C | C5 | H4 | 179.9° | 179.8° |
| C | C1 | C2 | H7 | 179.9° | 179.7° |
| C5 | C | C1 | C2 | 0.2° | 0.0° |
| C | C5 | C4 | H4 | 180.0° | 179.8° |
| C | C5 | C4 | C3 | 0.4° | 0.2° |
| C | C5 | C4 | F | 179.4° | 179.7° |
| C5 | C | C1 | H3 | 179.9° | 179.7° |
| C1 | C2 | C3 | H7 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.5° |
| C1 | C2 | C3 | S | 177.2° | 180.0° |
| C2 | C1 | C | H9 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.4° |
| C5 | C4 | C3 | F | 178.9° | 179.9° |
| C5 | C4 | C3 | S | 176.7° | 180.0° |
| C4 | C5 | C | H9 | 179.9° | 180.0° |
| C2 | C3 | C4 | S | 177.2° | 179.5° |
| C2 | C3 | C4 | F | 179.4° | 179.5° |
| C2 | C3 | S | C6 | 74.3° | 0.5° |
| C3 | C2 | C1 | H3 | 179.9° | 179.9° |
| C4 | C3 | S | C6 | 103.0° | 180.0° |
| C3 | C4 | C5 | H4 | 179.6° | 180.0° |
| C4 | C3 | C2 | H7 | 179.8° | 179.5° |
| F | C4 | C3 | S | 2.2° | 0.1° |
| F | C4 | C5 | H4 | 0.6° | 0.1° |
| C3 | S | C6 | C7 | 91.4° | 179.9° |
| C3 | S | C6 | H5 | 147.1° | 59.9° |
| C3 | S | C6 | H6 | 30.2° | 60.0° |
| S | C3 | C2 | H7 | 2.8° | 0.0° |
| S | C6 | C7 | H5 | 121.5° | 120.0° |
| S | C6 | C7 | H6 | 121.5° | 120.1° |
| S | C6 | C7 | N | 38.6° | 180.0° |
| S | C6 | C7 | O | 143.3° | 0.1° |
| S | C6 | H5 | H6 | 115.1° | 119.9° |
| C6 | C7 | N | O | 178.1° | 179.9° |
| C6 | C7 | N | N1 | 179.6° | 180.0° |
| C7 | C6 | H5 | H6 | 115.1° | 120.0° |
| C6 | C7 | N | H8 | 0.4° | 0.0° |
| C7 | N | N1 | H8 | 180.0° | 180.0° |
| C7 | N | N1 | H1 | 180.0° | 56.1° |
| C7 | N | N1 | H2 | 60.0° | 180.0° |
| N | C7 | C6 | H5 | 160.1° | 60.0° |
| N | C7 | C6 | H6 | 82.9° | 59.9° |
| N1 | N | C7 | O | 2.3° | 0.1° |
| N | N1 | H1 | H2 | 120.0° | 123.9° |
| O | C7 | C6 | H5 | 21.8° | 120.1° |
| O | C7 | C6 | H6 | 95.1° | 120.0° |
| O | C7 | N | H8 | 177.7° | 179.9° |
| H1 | N1 | N | H8 | 0.0° | 124.0° |
| H2 | N1 | N | H8 | 120.0° | 0.0° |
| H3 | C1 | C2 | H7 | 0.1° | 0.1° |
| H3 | C1 | C | H9 | 0.1° | 0.3° |
| H4 | C5 | C | H9 | 0.1° | 0.2° |
