SYA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.35Å | |
| F2 | C2 | sing | 1.35Å | 1.33Å | |
| C1 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.36Å | Aromatic |
| F | C6 | sing | 1.35Å | 1.34Å | |
| C2 | C3 | sing | 1.40Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| C3 | C7 | sing | 1.47Å | 1.49Å | |
| C5 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | F1 | sing | 1.35Å | 1.33Å | |
| C7 | O1 | doub | 1.21Å | 1.15Å | |
| C7 | O2 | sing | 1.35Å | 1.20Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 114.7° | 117.0° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H4 | 109.5° | 109.5° |
| O | C | H5 | 109.5° | 109.4° |
| O | C1 | C2 | 117.8° | 120.0° |
| O | C1 | C6 | 123.3° | 120.0° |
| F2 | C2 | C1 | 118.6° | 120.1° |
| F2 | C2 | C3 | 119.8° | 120.1° |
| C2 | C1 | C6 | 118.9° | 120.1° |
| C1 | C2 | C3 | 121.4° | 119.8° |
| C1 | C6 | F | 120.9° | 119.9° |
| C1 | C6 | C5 | 120.2° | 120.2° |
| F | C6 | C5 | 118.8° | 119.9° |
| C2 | C3 | C4 | 118.5° | 119.7° |
| C2 | C3 | C7 | 127.6° | 120.1° |
| C6 | C5 | C4 | 121.2° | 120.2° |
| C6 | C5 | F1 | 118.3° | 119.9° |
| C4 | C3 | C7 | 113.8° | 120.2° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C3 | C4 | H1 | 120.2° | 120.0° |
| C3 | C7 | O1 | 116.4° | 120.0° |
| C3 | C7 | O2 | 120.0° | 120.0° |
| C4 | C5 | F1 | 120.5° | 119.9° |
| C5 | C4 | H1 | 120.2° | 120.0° |
| O1 | C7 | O2 | 123.5° | 120.0° |
| C7 | O2 | H2 | 109.5° | 117.0° |
| H3 | C | H4 | 109.5° | 109.5° |
| H3 | C | H5 | 109.4° | 109.5° |
| H4 | C | H5 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 138.4° | 90.0° |
| C | O | C1 | C6 | 43.7° | 90.2° |
| O | C | H3 | H4 | 120.0° | 120.0° |
| O | C | H3 | H5 | 120.0° | 120.0° |
| O | C | H4 | H5 | 120.0° | 120.0° |
| O | C1 | C2 | F2 | 4.0° | 0.1° |
| O | C1 | C2 | C6 | 178.0° | 179.8° |
| O | C1 | C6 | F | 3.6° | 0.0° |
| O | C1 | C2 | C3 | 179.0° | 180.0° |
| O | C1 | C6 | C5 | 175.5° | 180.0° |
| C1 | O | C | H3 | 180.0° | 60.0° |
| C1 | O | C | H4 | 60.0° | 60.0° |
| C1 | O | C | H5 | 60.0° | 180.0° |
| F2 | C2 | C1 | C3 | 175.0° | 179.9° |
| F2 | C2 | C1 | C6 | 174.0° | 179.7° |
| F2 | C2 | C3 | C4 | 170.8° | 180.0° |
| F2 | C2 | C3 | C7 | 8.2° | 0.0° |
| C2 | C1 | C6 | F | 178.4° | 179.8° |
| C2 | C1 | C6 | C5 | 2.4° | 0.2° |
| C1 | C2 | C3 | C4 | 4.1° | 0.0° |
| C1 | C2 | C3 | C7 | 176.9° | 180.0° |
| C1 | C6 | F | C5 | 179.1° | 180.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.2° |
| C1 | C6 | C5 | C4 | 2.7° | 0.0° |
| C1 | C6 | C5 | F1 | 175.7° | 180.0° |
| F | C6 | C5 | C4 | 178.2° | 180.0° |
| F | C6 | C5 | F1 | 3.4° | 0.0° |
| C2 | C3 | C4 | C7 | 179.1° | 180.0° |
| C2 | C3 | C4 | C5 | 3.9° | 0.3° |
| C2 | C3 | C7 | O1 | 150.2° | 0.1° |
| C2 | C3 | C7 | O2 | 33.6° | 180.0° |
| C2 | C3 | C4 | H1 | 176.1° | 179.9° |
| C6 | C5 | C4 | C3 | 0.5° | 0.3° |
| C6 | C5 | C4 | F1 | 178.4° | 180.0° |
| C6 | C5 | C4 | H1 | 179.5° | 179.9° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | F1 | 178.9° | 179.7° |
| C4 | C3 | C7 | O1 | 28.8° | 179.9° |
| C4 | C3 | C7 | O2 | 147.4° | 0.0° |
| C7 | C3 | C4 | C5 | 177.0° | 179.7° |
| C3 | C7 | O1 | O2 | 176.0° | 179.9° |
| C7 | C3 | C4 | H1 | 3.0° | 0.1° |
| C3 | C7 | O2 | H2 | 175.9° | 180.0° |
| F1 | C5 | C4 | H1 | 1.1° | 0.1° |
| O1 | C7 | O2 | H2 | 0.0° | 0.0° |
| H3 | C | H4 | H5 | 120.0° | 120.0° |
