VST
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| O | N | sing | 1.42Å | 1.33Å | |
| N | C1 | doub | 1.29Å | 1.32Å | |
| F | C7 | sing | 1.35Å | 1.31Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | sing | 1.50Å | 1.49Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| O2 | S | doub | 1.42Å | 1.40Å | |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.64Å | |
| C3 | S | sing | 1.82Å | 1.70Å | |
| C3 | C2 | sing | 1.54Å | 1.52Å | |
| S | O1 | doub | 1.42Å | 1.38Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | N | 110.8° | 114.0° |
| O | C | H8 | 109.5° | 109.5° |
| O | C | H9 | 109.4° | 109.5° |
| O | C | H10 | 109.5° | 109.4° |
| O | N | C1 | 119.1° | 120.0° |
| N | C1 | C5 | 120.5° | 119.1° |
| N | C1 | C2 | 126.5° | 119.2° |
| F | C7 | C6 | 118.6° | 120.0° |
| F | C7 | C8 | 119.4° | 120.0° |
| C7 | C6 | C5 | 119.0° | 120.2° |
| C6 | C7 | C8 | 122.1° | 120.0° |
| C7 | C6 | H3 | 120.5° | 119.9° |
| C6 | C5 | C1 | 121.9° | 118.4° |
| C6 | C5 | C4 | 120.6° | 119.4° |
| C5 | C6 | H3 | 120.5° | 119.9° |
| C7 | C8 | C9 | 117.4° | 120.0° |
| C7 | C8 | H1 | 121.3° | 119.9° |
| C5 | C1 | C2 | 112.9° | 121.7° |
| C1 | C5 | C4 | 117.5° | 122.2° |
| C1 | C2 | C3 | 105.6° | 108.6° |
| C1 | C2 | H6 | 110.4° | 109.7° |
| C1 | C2 | H7 | 110.5° | 109.6° |
| C5 | C4 | C9 | 118.3° | 119.8° |
| C5 | C4 | S | 126.5° | 121.2° |
| O2 | S | C4 | 108.2° | 104.3° |
| O2 | S | C3 | 110.5° | 110.6° |
| O2 | S | O1 | 113.8° | 121.0° |
| C8 | C9 | C4 | 122.6° | 120.5° |
| C9 | C8 | H1 | 121.3° | 120.0° |
| C8 | C9 | H2 | 118.7° | 119.8° |
| C9 | C4 | S | 115.2° | 118.9° |
| C4 | C9 | H2 | 118.7° | 119.8° |
| C4 | S | C3 | 104.7° | 104.3° |
| C4 | S | O1 | 111.2° | 104.3° |
| S | C3 | C2 | 113.4° | 108.1° |
| C3 | S | O1 | 107.9° | 110.6° |
| S | C3 | H4 | 108.5° | 109.7° |
| S | C3 | H5 | 108.5° | 109.7° |
| C2 | C3 | H4 | 108.5° | 109.7° |
| C2 | C3 | H5 | 108.5° | 109.8° |
| C3 | C2 | H6 | 110.4° | 109.6° |
| C3 | C2 | H7 | 110.4° | 109.6° |
| H4 | C3 | H5 | 109.5° | 109.7° |
| H6 | C2 | H7 | 109.5° | 109.8° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.4° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | N | C1 | 179.8° | 180.0° |
| O | C | H8 | H9 | 120.0° | 120.0° |
| O | C | H8 | H10 | 120.0° | 120.0° |
| O | C | H9 | H10 | 120.0° | 119.9° |
| O | N | C1 | C5 | 0.5° | 10.1° |
| O | N | C1 | C2 | 179.5° | 169.8° |
| N | O | C | H8 | 180.0° | 180.0° |
| N | O | C | H9 | 60.0° | 60.0° |
| N | O | C | H10 | 60.0° | 60.0° |
| N | C1 | C5 | C6 | 37.2° | 16.8° |
| N | C1 | C5 | C2 | 179.9° | 180.0° |
| N | C1 | C5 | C4 | 145.4° | 163.1° |
| N | C1 | C2 | C3 | 111.0° | 128.0° |
| N | C1 | C2 | H6 | 129.6° | 8.2° |
| N | C1 | C2 | H7 | 8.4° | 112.4° |
| F | C7 | C6 | C8 | 178.8° | 179.8° |
| F | C7 | C6 | C5 | 178.3° | 179.8° |
| F | C7 | C8 | C9 | 178.7° | 179.9° |
| F | C7 | C8 | H1 | 1.3° | 0.0° |
| F | C7 | C6 | H3 | 1.7° | 0.1° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | C1 | 176.2° | 179.7° |
| C7 | C6 | C5 | C4 | 1.0° | 0.2° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C6 | C7 | C8 | H1 | 179.9° | 179.9° |
| C5 | C6 | C7 | C8 | 0.5° | 0.0° |
| C6 | C5 | C1 | C4 | 177.3° | 179.9° |
| C6 | C5 | C1 | C2 | 142.8° | 163.3° |
| C6 | C5 | C4 | C9 | 1.0° | 0.3° |
| C6 | C5 | C4 | S | 177.0° | 179.3° |
| C7 | C8 | C9 | H1 | 180.0° | 179.9° |
| C7 | C8 | C9 | C4 | 0.1° | 0.0° |
| C7 | C8 | C9 | H2 | 179.9° | 180.0° |
| C8 | C7 | C6 | H3 | 179.5° | 179.9° |
| C1 | C5 | C4 | C9 | 176.3° | 179.6° |
| C1 | C5 | C4 | S | 5.6° | 0.8° |
| C5 | C1 | C2 | C3 | 68.9° | 52.0° |
| C1 | C5 | C6 | H3 | 3.8° | 0.2° |
| C5 | C1 | C2 | H6 | 50.5° | 171.7° |
| C5 | C1 | C2 | H7 | 171.7° | 67.7° |
| C2 | C1 | C5 | C4 | 34.5° | 16.8° |
| C1 | C2 | C3 | S | 64.5° | 65.7° |
| C1 | C2 | C3 | H6 | 119.4° | 119.8° |
| C1 | C2 | C3 | H7 | 119.4° | 119.7° |
| C1 | C2 | C3 | H4 | 56.1° | 54.0° |
| C1 | C2 | C3 | H5 | 174.9° | 174.7° |
| C1 | C2 | H6 | H7 | 121.8° | 120.5° |
| C5 | C4 | S | O2 | 109.6° | 99.2° |
| C5 | C4 | C9 | C8 | 0.6° | 0.2° |
| C5 | C4 | C9 | S | 178.3° | 179.6° |
| C5 | C4 | S | C3 | 8.4° | 16.8° |
| C5 | C4 | S | O1 | 124.7° | 132.9° |
| C5 | C4 | C9 | H2 | 179.4° | 179.8° |
| C4 | C5 | C6 | H3 | 179.0° | 179.9° |
| O2 | S | C4 | C9 | 68.5° | 80.4° |
| O2 | S | C4 | C3 | 118.0° | 116.1° |
| O2 | S | C4 | O1 | 125.7° | 127.9° |
| O2 | S | C3 | O1 | 125.1° | 136.8° |
| O2 | S | C3 | C2 | 143.7° | 63.1° |
| O2 | S | C3 | H4 | 23.2° | 177.3° |
| O2 | S | C3 | H5 | 95.7° | 56.6° |
| C8 | C9 | C4 | H2 | 180.0° | 180.0° |
| C8 | C9 | C4 | S | 177.7° | 179.4° |
| C9 | C4 | S | C3 | 173.5° | 163.6° |
| C9 | C4 | S | O1 | 57.2° | 47.5° |
| C4 | C9 | C8 | H1 | 179.9° | 180.0° |
| C4 | S | C3 | O1 | 118.6° | 111.6° |
| C4 | S | C3 | C2 | 27.4° | 48.5° |
| S | C4 | C9 | H2 | 2.3° | 0.6° |
| C4 | S | C3 | H4 | 93.2° | 71.1° |
| C4 | S | C3 | H5 | 148.0° | 168.2° |
| S | C3 | C2 | H4 | 120.6° | 119.6° |
| S | C3 | C2 | H5 | 120.6° | 119.7° |
| S | C3 | H4 | H5 | 118.2° | 120.6° |
| S | C3 | C2 | H6 | 54.9° | 174.5° |
| S | C3 | C2 | H7 | 176.1° | 54.0° |
| C2 | C3 | S | O1 | 91.2° | 160.0° |
| C2 | C3 | H4 | H5 | 118.2° | 120.7° |
| C3 | C2 | H6 | H7 | 121.8° | 120.4° |
| O1 | S | C3 | H4 | 148.2° | 40.4° |
| O1 | S | C3 | H5 | 29.4° | 80.2° |
| H1 | C8 | C9 | H2 | 0.1° | 0.0° |
| H4 | C3 | C2 | H6 | 175.5° | 65.8° |
| H4 | C3 | C2 | H7 | 63.3° | 173.7° |
| H5 | C3 | C2 | H6 | 65.7° | 54.9° |
| H5 | C3 | C2 | H7 | 55.5° | 65.7° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
