BY5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C7 | sing | 1.35Å | 1.36Å | |
| F1 | C8 | sing | 1.35Å | 1.35Å | |
| S | C1 | sing | 1.76Å | 1.81Å | |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| O | C | doub | 1.22Å | 1.27Å | |
| C1 | C | sing | 1.47Å | 1.48Å | |
| C1 | C2 | doub | 1.35Å | 1.35Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C | O1 | sing | 1.35Å | 1.22Å | |
| C3 | C2 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | F | sing | 1.35Å | 1.36Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| S | H5 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C7 | C8 | 118.2° | 120.0° |
| F2 | C7 | C6 | 120.2° | 119.9° |
| F1 | C8 | C7 | 118.7° | 120.1° |
| F1 | C8 | C3 | 119.7° | 120.1° |
| S | C1 | C | 119.7° | 120.0° |
| S | C1 | C2 | 121.1° | 120.0° |
| C1 | S | H5 | 102.0° | 103.0° |
| C8 | C7 | C6 | 121.6° | 120.1° |
| C7 | C8 | C3 | 121.4° | 119.8° |
| C7 | C6 | C5 | 119.0° | 120.4° |
| C7 | C6 | H2 | 120.5° | 119.8° |
| C8 | C3 | C2 | 123.9° | 120.2° |
| C8 | C3 | C4 | 115.5° | 119.6° |
| O | C | C1 | 115.3° | 120.0° |
| O | C | O1 | 121.2° | 120.0° |
| C | C1 | C2 | 119.2° | 120.0° |
| C1 | C | O1 | 123.1° | 120.0° |
| C1 | C2 | C3 | 123.2° | 120.0° |
| C1 | C2 | H3 | 118.4° | 120.0° |
| C6 | C5 | C4 | 118.6° | 120.2° |
| C6 | C5 | H1 | 120.7° | 119.9° |
| C5 | C6 | H2 | 120.5° | 119.8° |
| C | O1 | H4 | 109.5° | 117.0° |
| C2 | C3 | C4 | 120.5° | 120.2° |
| C3 | C2 | H3 | 118.5° | 120.0° |
| C3 | C4 | C5 | 123.9° | 119.8° |
| C3 | C4 | F | 117.2° | 120.0° |
| C5 | C4 | F | 118.9° | 120.1° |
| C4 | C5 | H1 | 120.7° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C7 | C8 | F1 | 5.1° | 0.2° |
| F2 | C7 | C8 | C6 | 179.4° | 179.8° |
| F2 | C7 | C8 | C3 | 179.9° | 180.0° |
| F2 | C7 | C6 | C5 | 179.0° | 179.8° |
| F2 | C7 | C6 | H2 | 1.0° | 0.2° |
| F1 | C8 | C7 | C3 | 175.1° | 179.8° |
| F1 | C8 | C7 | C6 | 174.3° | 180.0° |
| F1 | C8 | C3 | C2 | 9.3° | 0.2° |
| F1 | C8 | C3 | C4 | 174.3° | 179.8° |
| S | C1 | C | O | 4.6° | 180.0° |
| S | C1 | C | C2 | 178.8° | 179.9° |
| S | C1 | C | O1 | 176.9° | 0.0° |
| S | C1 | C2 | C3 | 0.0° | 6.7° |
| S | C1 | C2 | H3 | 180.0° | 173.4° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C7 | C8 | C3 | C2 | 175.7° | 180.0° |
| C7 | C8 | C3 | C4 | 0.7° | 0.5° |
| C8 | C7 | C6 | H2 | 179.7° | 180.0° |
| C6 | C7 | C8 | C3 | 0.8° | 0.2° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 1.3° | 0.0° |
| C7 | C6 | C5 | H1 | 178.7° | 180.0° |
| C8 | C3 | C2 | C1 | 57.6° | 59.0° |
| C8 | C3 | C2 | C4 | 176.3° | 179.6° |
| C8 | C3 | C4 | C5 | 0.4° | 0.5° |
| C8 | C3 | C4 | F | 177.9° | 179.8° |
| C8 | C3 | C2 | H3 | 122.4° | 121.0° |
| O | C | C1 | O1 | 172.3° | 180.0° |
| O | C | C1 | C2 | 174.2° | 0.0° |
| O | C | O1 | H4 | 0.0° | 0.0° |
| C | C1 | C2 | C3 | 178.8° | 173.4° |
| C | C1 | C2 | H3 | 1.2° | 6.5° |
| C1 | C | O1 | H4 | 171.8° | 180.0° |
| C | C1 | S | H5 | 2.3° | 175.4° |
| C2 | C1 | C | O1 | 1.9° | 179.9° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 118.6° | 121.5° |
| C2 | C1 | S | H5 | 176.5° | 4.5° |
| C6 | C5 | C4 | C3 | 1.4° | 0.3° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | F | 176.9° | 180.0° |
| C2 | C3 | C4 | C5 | 176.9° | 179.9° |
| C2 | C3 | C4 | F | 1.4° | 0.2° |
| C3 | C4 | C5 | F | 178.3° | 179.7° |
| C3 | C4 | C5 | H1 | 178.6° | 179.8° |
| C4 | C3 | C2 | H3 | 61.4° | 58.6° |
| C4 | C5 | C6 | H2 | 178.6° | 179.9° |
| F | C4 | C5 | H1 | 3.1° | 0.0° |
| H1 | C5 | C6 | H2 | 1.4° | 0.0° |
