0F1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C9 | doub | 1.22Å | 1.25Å | |
| O1 | C9 | sing | 1.35Å | 1.24Å | |
| C9 | C7 | sing | 1.47Å | 1.48Å | |
| CL2 | C8 | sing | 1.74Å | 1.84Å | |
| C7 | C8 | doub | 1.34Å | 1.51Å | Aromatic |
| C7 | S | sing | 1.75Å | 1.68Å | Aromatic |
| C8 | C5 | sing | 1.40Å | 1.50Å | Aromatic |
| S | C4 | sing | 1.76Å | 1.62Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.47Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.36Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.37Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | CL1 | sing | 1.74Å | 1.79Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C9 | O1 | 121.9° | 120.1° |
| O2 | C9 | C7 | 120.8° | 120.0° |
| O1 | C9 | C7 | 117.3° | 120.0° |
| C9 | O1 | H4 | 109.5° | 117.0° |
| C9 | C7 | C8 | 123.9° | 124.7° |
| C9 | C7 | S | 126.9° | 124.7° |
| CL2 | C8 | C7 | 126.5° | 122.2° |
| CL2 | C8 | C5 | 123.1° | 122.2° |
| C8 | C7 | S | 109.2° | 110.7° |
| C7 | C8 | C5 | 110.4° | 115.5° |
| C7 | S | C4 | 98.4° | 91.7° |
| C8 | C5 | C4 | 108.8° | 112.6° |
| C8 | C5 | C6 | 131.1° | 128.8° |
| S | C4 | C5 | 113.1° | 109.6° |
| S | C4 | C3 | 126.6° | 130.6° |
| C4 | C5 | C6 | 120.1° | 118.6° |
| C5 | C4 | C3 | 120.2° | 119.9° |
| C5 | C6 | C1 | 118.1° | 120.5° |
| C5 | C6 | H2 | 120.9° | 119.7° |
| C4 | C3 | C2 | 117.9° | 120.2° |
| C4 | C3 | H3 | 121.0° | 119.9° |
| C6 | C1 | C2 | 121.7° | 120.7° |
| C6 | C1 | H1 | 119.2° | 119.6° |
| C1 | C6 | H2 | 120.9° | 119.8° |
| C3 | C2 | C1 | 121.9° | 120.2° |
| C3 | C2 | CL1 | 119.0° | 119.9° |
| C2 | C3 | H3 | 121.1° | 120.0° |
| C1 | C2 | CL1 | 119.1° | 119.9° |
| C2 | C1 | H1 | 119.1° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C9 | O1 | C7 | 178.3° | 180.0° |
| O2 | C9 | C7 | C8 | 2.8° | 0.1° |
| O2 | C9 | C7 | S | 176.2° | 180.0° |
| O2 | C9 | O1 | H4 | 0.0° | 0.0° |
| O1 | C9 | C7 | C8 | 178.9° | 180.0° |
| O1 | C9 | C7 | S | 2.1° | 0.0° |
| C9 | C7 | C8 | CL2 | 0.8° | 0.0° |
| C9 | C7 | C8 | S | 179.2° | 180.0° |
| C9 | C7 | C8 | C5 | 179.5° | 180.0° |
| C9 | C7 | S | C4 | 179.5° | 180.0° |
| C7 | C9 | O1 | H4 | 178.2° | 179.9° |
| CL2 | C8 | C7 | C5 | 179.7° | 180.0° |
| CL2 | C8 | C7 | S | 179.9° | 180.0° |
| CL2 | C8 | C5 | C4 | 179.9° | 180.0° |
| CL2 | C8 | C5 | C6 | 0.1° | 0.3° |
| C8 | C7 | S | C4 | 0.4° | 0.0° |
| C7 | C8 | C5 | C4 | 0.1° | 0.0° |
| C7 | C8 | C5 | C6 | 179.9° | 179.7° |
| S | C7 | C8 | C5 | 0.4° | 0.0° |
| C7 | S | C4 | C5 | 0.3° | 0.0° |
| C7 | S | C4 | C3 | 179.9° | 180.0° |
| C8 | C5 | C4 | S | 0.2° | 0.0° |
| C8 | C5 | C4 | C6 | 180.0° | 179.7° |
| C8 | C5 | C4 | C3 | 179.9° | 180.0° |
| C8 | C5 | C6 | C1 | 179.7° | 180.0° |
| C8 | C5 | C6 | H2 | 0.3° | 0.1° |
| S | C4 | C5 | C3 | 179.8° | 180.0° |
| S | C4 | C5 | C6 | 179.9° | 179.8° |
| S | C4 | C3 | C2 | 180.0° | 180.0° |
| S | C4 | C3 | H3 | 0.0° | 0.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.3° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | H2 | 179.7° | 179.8° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C5 | C6 | C1 | H2 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.4° | 0.0° |
| C5 | C6 | C1 | H1 | 179.5° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.3° |
| C4 | C3 | C2 | CL1 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.3° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | CL1 | 179.5° | 180.0° |
| C3 | C2 | C1 | CL1 | 179.8° | 179.7° |
| C3 | C2 | C1 | H1 | 179.7° | 179.7° |
| C2 | C1 | C6 | H2 | 179.6° | 179.9° |
| C1 | C2 | C3 | H3 | 179.9° | 179.8° |
| CL1 | C2 | C1 | H1 | 0.5° | 0.0° |
| CL1 | C2 | C3 | H3 | 0.1° | 0.0° |
| H1 | C1 | C6 | H2 | 0.5° | 0.1° |
