QTG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C6 | sing | 1.35Å | 1.34Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | S | sing | 1.76Å | 1.66Å | |
| C2 | N | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| S | N | sing | 1.66Å | 1.64Å | |
| S | O | doub | 1.42Å | 1.41Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C6 | C7 | 119.3° | 120.0° |
| F | C6 | C5 | 118.8° | 120.0° |
| C7 | C6 | C5 | 121.9° | 119.9° |
| C6 | C7 | C8 | 119.6° | 120.0° |
| C6 | C7 | H3 | 120.2° | 120.0° |
| C6 | C5 | C4 | 117.4° | 120.0° |
| C6 | C5 | H2 | 121.3° | 119.9° |
| C7 | C8 | C9 | 116.3° | 120.0° |
| C7 | C8 | C3 | 120.2° | 120.0° |
| C8 | C7 | H3 | 120.2° | 120.1° |
| C5 | C4 | C3 | 122.7° | 120.0° |
| C5 | C4 | H1 | 118.7° | 120.0° |
| C4 | C5 | H2 | 121.3° | 120.1° |
| C9 | C8 | C3 | 123.4° | 120.0° |
| C8 | C9 | H12 | 109.5° | 109.5° |
| C8 | C9 | H13 | 109.5° | 109.5° |
| C8 | C9 | H14 | 109.5° | 109.5° |
| C8 | C3 | C4 | 118.1° | 120.1° |
| C8 | C3 | S | 125.9° | 119.9° |
| C4 | C3 | S | 116.0° | 120.0° |
| C3 | C4 | H1 | 118.6° | 120.0° |
| C3 | S | N | 106.7° | 107.2° |
| C3 | S | O | 107.4° | 106.4° |
| C3 | S | O1 | 107.6° | 106.4° |
| N | C2 | C1 | 111.9° | 109.4° |
| C2 | N | S | 121.7° | 120.0° |
| C2 | N | H4 | 106.3° | 120.0° |
| N | C2 | H10 | 108.9° | 109.5° |
| N | C2 | H11 | 108.9° | 109.5° |
| C2 | C1 | C | 108.4° | 109.5° |
| C2 | C1 | H8 | 109.7° | 109.5° |
| C2 | C1 | H9 | 109.7° | 109.5° |
| C1 | C2 | H10 | 108.9° | 109.5° |
| C1 | C2 | H11 | 108.9° | 109.4° |
| C1 | C | H5 | 109.5° | 109.4° |
| C1 | C | H6 | 109.4° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C | C1 | H8 | 109.8° | 109.5° |
| C | C1 | H9 | 109.8° | 109.4° |
| N | S | O | 109.5° | 106.5° |
| N | S | O1 | 104.9° | 106.4° |
| S | N | H4 | 106.4° | 120.0° |
| O | S | O1 | 120.0° | 123.2° |
| H5 | C | H6 | 109.5° | 109.5° |
| H5 | C | H7 | 109.4° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.4° | 109.5° |
| H10 | C2 | H11 | 109.4° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H12 | C9 | H14 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C6 | C7 | C5 | 179.6° | 180.0° |
| F | C6 | C7 | C8 | 179.3° | 180.0° |
| F | C6 | C5 | C4 | 179.7° | 180.0° |
| F | C6 | C5 | H2 | 0.3° | 0.0° |
| F | C6 | C7 | H3 | 0.7° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C7 | C8 | C9 | 178.9° | 180.0° |
| C6 | C7 | C8 | C3 | 0.4° | 0.0° |
| C7 | C6 | C5 | H2 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C6 | C5 | C4 | H1 | 179.7° | 179.7° |
| C5 | C6 | C7 | H3 | 179.7° | 180.0° |
| C7 | C8 | C9 | C3 | 179.2° | 180.0° |
| C7 | C8 | C3 | C4 | 0.1° | 0.0° |
| C7 | C8 | C3 | S | 178.6° | 179.7° |
| C7 | C8 | C9 | H12 | 90.3° | 86.4° |
| C7 | C8 | C9 | H13 | 149.6° | 153.6° |
| C7 | C8 | C9 | H14 | 29.6° | 33.6° |
| C5 | C4 | C3 | C8 | 0.3° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.6° |
| C5 | C4 | C3 | S | 178.4° | 179.7° |
| C9 | C8 | C3 | C4 | 179.1° | 180.0° |
| C9 | C8 | C3 | S | 0.5° | 0.3° |
| C9 | C8 | C7 | H3 | 1.1° | 0.0° |
| C8 | C9 | H12 | H13 | 120.0° | 120.0° |
| C8 | C9 | H12 | H14 | 120.0° | 120.0° |
| C8 | C9 | H13 | H14 | 120.0° | 120.0° |
| C8 | C3 | C4 | S | 178.7° | 179.7° |
| C8 | C3 | S | N | 60.8° | 62.9° |
| C8 | C3 | S | O | 56.5° | 176.4° |
| C8 | C3 | S | O1 | 173.0° | 50.6° |
| C8 | C3 | C4 | H1 | 179.7° | 179.7° |
| C3 | C8 | C7 | H3 | 179.6° | 180.0° |
| C3 | C8 | C9 | H12 | 90.5° | 93.7° |
| C3 | C8 | C9 | H13 | 29.6° | 26.4° |
| C3 | C8 | C9 | H14 | 149.6° | 146.3° |
| C4 | C3 | S | N | 120.6° | 116.9° |
| C4 | C3 | S | O | 122.0° | 3.3° |
| C4 | C3 | S | O1 | 8.5° | 129.6° |
| C3 | C4 | C5 | H2 | 179.6° | 180.0° |
| C3 | S | N | C2 | 48.7° | 64.7° |
| C3 | S | N | O | 115.9° | 113.5° |
| C3 | S | N | O1 | 114.0° | 113.5° |
| C3 | S | O | O1 | 123.1° | 122.9° |
| S | C3 | C4 | H1 | 1.6° | 0.1° |
| C3 | S | N | H4 | 72.9° | 115.3° |
| N | C2 | C1 | H10 | 120.4° | 120.0° |
| N | C2 | C1 | H11 | 120.4° | 120.0° |
| N | C2 | C1 | C | 175.9° | 180.0° |
| C2 | N | S | H4 | 121.7° | 179.9° |
| C2 | N | S | O | 164.7° | 48.8° |
| C2 | N | S | O1 | 65.2° | 178.2° |
| N | C2 | C1 | H8 | 64.3° | 60.0° |
| N | C2 | C1 | H9 | 56.0° | 60.0° |
| N | C2 | H10 | H11 | 118.9° | 120.0° |
| C2 | C1 | C | H8 | 119.9° | 120.0° |
| C2 | C1 | C | H9 | 119.8° | 119.9° |
| C1 | C2 | N | S | 133.0° | 163.9° |
| C1 | C2 | N | H4 | 105.3° | 16.0° |
| C2 | C1 | C | H5 | 180.0° | 60.0° |
| C2 | C1 | C | H6 | 60.0° | 60.0° |
| C2 | C1 | C | H7 | 60.0° | 180.0° |
| C2 | C1 | H8 | H9 | 120.5° | 120.0° |
| C1 | C2 | H10 | H11 | 118.9° | 120.0° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H7 | 120.0° | 120.1° |
| C | C1 | H8 | H9 | 120.5° | 120.0° |
| C | C1 | C2 | H10 | 55.5° | 60.0° |
| C | C1 | C2 | H11 | 63.8° | 60.0° |
| N | S | O | O1 | 121.4° | 123.0° |
| S | N | C2 | H10 | 106.6° | 76.1° |
| S | N | C2 | H11 | 12.6° | 44.0° |
| O | S | N | H4 | 43.0° | 131.1° |
| O1 | S | N | H4 | 173.1° | 1.8° |
| H1 | C4 | C5 | H2 | 0.3° | 0.3° |
| H4 | N | C2 | H10 | 15.1° | 104.0° |
| H4 | N | C2 | H11 | 134.3° | 135.9° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
| H5 | C | C1 | H8 | 60.1° | 60.0° |
| H5 | C | C1 | H9 | 60.2° | 180.0° |
| H6 | C | C1 | H8 | 179.9° | 180.0° |
| H6 | C | C1 | H9 | 59.8° | 60.0° |
| H7 | C | C1 | H8 | 59.8° | 60.0° |
| H7 | C | C1 | H9 | 179.8° | 60.1° |
| H8 | C1 | C2 | H10 | 175.3° | 60.0° |
| H8 | C1 | C2 | H11 | 56.1° | 180.0° |
| H9 | C1 | C2 | H10 | 64.4° | 180.0° |
| H9 | C1 | C2 | H11 | 176.4° | 59.9° |
| H12 | C9 | H13 | H14 | 120.0° | 119.9° |
