QTJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C8 | sing | 1.35Å | 1.36Å | |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | CL1 | sing | 1.74Å | 1.73Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | O3 | sing | 1.36Å | 1.39Å | |
| O3 | C4 | sing | 1.36Å | 1.39Å | |
| C4 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.76Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | N1 | sing | 1.66Å | 1.60Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C8 | C7 | 118.8° | 120.0° |
| F1 | C8 | C9 | 119.7° | 120.0° |
| C8 | C7 | C6 | 119.1° | 120.0° |
| C7 | C8 | C9 | 121.5° | 120.1° |
| C8 | C7 | H4 | 120.5° | 120.0° |
| C7 | C6 | C5 | 119.6° | 120.0° |
| C7 | C6 | H3 | 120.2° | 120.0° |
| C6 | C7 | H4 | 120.4° | 120.0° |
| C8 | C9 | CL1 | 121.7° | 120.0° |
| C8 | C9 | C10 | 119.4° | 120.1° |
| C6 | C5 | C10 | 120.9° | 119.9° |
| C6 | C5 | O3 | 120.5° | 120.1° |
| C5 | C6 | H3 | 120.2° | 120.0° |
| CL1 | C9 | C10 | 118.8° | 119.9° |
| C9 | C10 | C5 | 119.5° | 119.9° |
| C9 | C10 | H5 | 120.3° | 120.1° |
| C10 | C5 | O3 | 118.6° | 120.0° |
| C5 | C10 | H5 | 120.3° | 120.0° |
| C5 | O3 | C4 | 119.6° | 118.0° |
| O3 | C4 | C3 | 120.5° | 120.0° |
| O3 | C4 | C11 | 117.9° | 120.0° |
| C3 | C4 | C11 | 121.6° | 119.9° |
| C4 | C3 | C2 | 119.3° | 119.9° |
| C4 | C3 | H9 | 120.3° | 120.1° |
| C4 | C11 | C12 | 119.2° | 119.9° |
| C4 | C11 | H6 | 120.4° | 120.0° |
| C3 | C2 | C1 | 119.4° | 120.1° |
| C3 | C2 | H8 | 120.3° | 120.0° |
| C2 | C3 | H9 | 120.3° | 120.0° |
| C11 | C12 | C1 | 119.7° | 120.1° |
| C12 | C11 | H6 | 120.4° | 120.1° |
| C11 | C12 | H7 | 120.1° | 120.0° |
| C2 | C1 | C12 | 120.7° | 120.1° |
| C2 | C1 | S1 | 119.8° | 119.9° |
| C1 | C2 | H8 | 120.3° | 119.9° |
| C12 | C1 | S1 | 119.5° | 120.0° |
| C1 | C12 | H7 | 120.1° | 119.9° |
| C1 | S1 | O1 | 107.4° | 106.4° |
| C1 | S1 | N1 | 107.1° | 107.2° |
| C1 | S1 | O2 | 107.5° | 106.4° |
| O1 | S1 | N1 | 107.6° | 106.4° |
| O1 | S1 | O2 | 119.7° | 123.2° |
| N1 | S1 | O2 | 107.0° | 106.4° |
| S1 | N1 | H1 | 109.5° | 120.0° |
| S1 | N1 | H2 | 109.5° | 120.0° |
| H1 | N1 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C8 | C7 | C9 | 179.6° | 179.9° |
| F1 | C8 | C7 | C6 | 179.3° | 179.9° |
| F1 | C8 | C9 | CL1 | 0.3° | 0.1° |
| F1 | C8 | C9 | C10 | 179.9° | 180.0° |
| F1 | C8 | C7 | H4 | 0.7° | 0.1° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 1.2° | 0.0° |
| C7 | C8 | C9 | CL1 | 179.9° | 180.0° |
| C7 | C8 | C9 | C10 | 0.4° | 0.1° |
| C8 | C7 | C6 | H3 | 178.8° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C10 | 1.3° | 0.0° |
| C7 | C6 | C5 | O3 | 178.8° | 179.7° |
| C8 | C9 | CL1 | C10 | 179.6° | 179.9° |
| C8 | C9 | C10 | C5 | 0.4° | 0.1° |
| C9 | C8 | C7 | H4 | 179.6° | 180.0° |
| C8 | C9 | C10 | H5 | 179.6° | 179.6° |
| C6 | C5 | C10 | C9 | 0.5° | 0.1° |
| C6 | C5 | C10 | O3 | 177.6° | 179.7° |
| C6 | C5 | O3 | C4 | 158.0° | 6.4° |
| C5 | C6 | C7 | H4 | 178.8° | 180.0° |
| C6 | C5 | C10 | H5 | 179.5° | 179.6° |
| CL1 | C9 | C10 | C5 | 180.0° | 180.0° |
| CL1 | C9 | C10 | H5 | 0.0° | 0.3° |
| C9 | C10 | C5 | H5 | 180.0° | 179.7° |
| C9 | C10 | C5 | O3 | 178.1° | 179.7° |
| C10 | C5 | O3 | C4 | 24.4° | 173.9° |
| C10 | C5 | C6 | H3 | 178.7° | 180.0° |
| C5 | O3 | C4 | C3 | 108.5° | 112.6° |
| C5 | O3 | C4 | C11 | 73.7° | 67.6° |
| O3 | C5 | C6 | H3 | 1.2° | 0.3° |
| O3 | C5 | C10 | H5 | 1.9° | 0.1° |
| O3 | C4 | C3 | C11 | 177.7° | 179.8° |
| O3 | C4 | C3 | C2 | 179.0° | 179.7° |
| O3 | C4 | C11 | C12 | 178.4° | 179.8° |
| O3 | C4 | C11 | H6 | 1.6° | 0.3° |
| O3 | C4 | C3 | H9 | 1.0° | 0.2° |
| C4 | C3 | C2 | H9 | 180.0° | 179.9° |
| C3 | C4 | C11 | C12 | 0.6° | 0.0° |
| C4 | C3 | C2 | C1 | 0.7° | 0.1° |
| C3 | C4 | C11 | H6 | 179.4° | 179.9° |
| C4 | C3 | C2 | H8 | 179.3° | 180.0° |
| C11 | C4 | C3 | C2 | 1.3° | 0.0° |
| C4 | C11 | C12 | H6 | 180.0° | 179.9° |
| C4 | C11 | C12 | C1 | 0.7° | 0.0° |
| C4 | C11 | C12 | H7 | 179.3° | 180.0° |
| C11 | C4 | C3 | H9 | 178.7° | 179.9° |
| C3 | C2 | C1 | H8 | 180.0° | 179.9° |
| C3 | C2 | C1 | C12 | 0.5° | 0.1° |
| C3 | C2 | C1 | S1 | 178.7° | 179.9° |
| C11 | C12 | C1 | C2 | 1.2° | 0.0° |
| C11 | C12 | C1 | H7 | 180.0° | 180.0° |
| C11 | C12 | C1 | S1 | 179.5° | 180.0° |
| C2 | C1 | C12 | S1 | 178.2° | 180.0° |
| C2 | C1 | S1 | O1 | 28.8° | 156.5° |
| C2 | C1 | S1 | N1 | 86.5° | 90.0° |
| C2 | C1 | S1 | O2 | 158.8° | 23.5° |
| C2 | C1 | C12 | H7 | 178.8° | 180.0° |
| C1 | C2 | C3 | H9 | 179.2° | 180.0° |
| C12 | C1 | S1 | O1 | 152.9° | 23.5° |
| C12 | C1 | S1 | N1 | 91.8° | 90.0° |
| C12 | C1 | S1 | O2 | 23.0° | 156.5° |
| C1 | C12 | C11 | H6 | 179.3° | 179.9° |
| C12 | C1 | C2 | H8 | 179.5° | 180.0° |
| C1 | S1 | O1 | N1 | 115.0° | 114.0° |
| C1 | S1 | O1 | O2 | 122.7° | 123.0° |
| C1 | S1 | N1 | O2 | 115.0° | 113.6° |
| C1 | S1 | N1 | H1 | 180.0° | 150.1° |
| C1 | S1 | N1 | H2 | 60.0° | 30.3° |
| S1 | C1 | C12 | H7 | 0.5° | 0.0° |
| S1 | C1 | C2 | H8 | 1.3° | 0.0° |
| O1 | S1 | N1 | O2 | 129.8° | 132.9° |
| O1 | S1 | N1 | H1 | 64.8° | 96.4° |
| O1 | S1 | N1 | H2 | 175.2° | 83.2° |
| S1 | N1 | H1 | H2 | 120.0° | 179.7° |
| O2 | S1 | N1 | H1 | 65.0° | 36.5° |
| O2 | S1 | N1 | H2 | 55.0° | 143.8° |
| H3 | C6 | C7 | H4 | 1.3° | 0.0° |
| H6 | C11 | C12 | H7 | 0.7° | 0.1° |
| H8 | C2 | C3 | H9 | 0.7° | 0.1° |
