LL0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | C1 | sing | 1.76Å | 1.77Å | |
| S1 | N1 | sing | 1.65Å | 1.61Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | O3 | sing | 1.36Å | 1.36Å | |
| C7 | F1 | sing | 1.40Å | 1.33Å | |
| C7 | O3 | sing | 1.43Å | 1.35Å | |
| C7 | F2 | sing | 1.40Å | 1.34Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 119.1° | 123.1° |
| O1 | S1 | C1 | 106.8° | 106.4° |
| O1 | S1 | N1 | 106.2° | 106.5° |
| C3 | C2 | C1 | 119.8° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.2° |
| C3 | C2 | H6 | 120.1° | 120.0° |
| C2 | C3 | H7 | 120.0° | 119.9° |
| C2 | C1 | S1 | 119.2° | 120.0° |
| C2 | C1 | C6 | 119.9° | 119.9° |
| C1 | C2 | H6 | 120.1° | 120.0° |
| O2 | S1 | C1 | 107.9° | 106.4° |
| O2 | S1 | N1 | 108.7° | 106.4° |
| C1 | S1 | N1 | 107.7° | 107.2° |
| S1 | C1 | C6 | 120.8° | 120.0° |
| S1 | N1 | H1 | 109.5° | 120.0° |
| S1 | N1 | H2 | 109.5° | 120.1° |
| C3 | C4 | C5 | 120.6° | 120.0° |
| C3 | C4 | H3 | 119.7° | 120.0° |
| C4 | C3 | H7 | 120.0° | 119.9° |
| C1 | C6 | C5 | 119.6° | 119.9° |
| C1 | C6 | O3 | 118.2° | 120.1° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | H3 | 119.7° | 119.9° |
| C4 | C5 | H4 | 120.0° | 120.0° |
| C5 | C6 | O3 | 122.2° | 120.1° |
| C6 | C5 | H4 | 120.0° | 120.0° |
| C6 | O3 | C7 | 116.1° | 117.0° |
| F1 | C7 | O3 | 109.0° | 109.5° |
| F1 | C7 | F2 | 103.7° | 109.5° |
| F1 | C7 | H5 | 111.7° | 109.5° |
| O3 | C7 | F2 | 109.4° | 109.4° |
| O3 | C7 | H5 | 111.3° | 109.5° |
| F2 | C7 | H5 | 111.6° | 109.4° |
| H1 | N1 | H2 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | C1 | C2 | 3.5° | 1.4° |
| O1 | S1 | O2 | C1 | 121.7° | 122.9° |
| O1 | S1 | O2 | N1 | 121.7° | 123.0° |
| O1 | S1 | C1 | N1 | 113.7° | 113.6° |
| O1 | S1 | C1 | C6 | 179.9° | 178.6° |
| O1 | S1 | N1 | H1 | 180.0° | 96.4° |
| O1 | S1 | N1 | H2 | 60.0° | 83.2° |
| C3 | C2 | C1 | H6 | 180.0° | 179.5° |
| C3 | C2 | C1 | S1 | 178.5° | 179.8° |
| C2 | C3 | C4 | H7 | 180.0° | 179.5° |
| C3 | C2 | C1 | C6 | 1.9° | 0.2° |
| C2 | C3 | C4 | C5 | 1.2° | 0.5° |
| C2 | C3 | C4 | H3 | 178.8° | 179.8° |
| C2 | C1 | S1 | O2 | 132.6° | 131.4° |
| C2 | C1 | S1 | C6 | 176.6° | 180.0° |
| C2 | C1 | S1 | N1 | 110.2° | 115.0° |
| C1 | C2 | C3 | C4 | 1.3° | 0.5° |
| C2 | C1 | C6 | C5 | 2.4° | 0.0° |
| C2 | C1 | C6 | O3 | 178.4° | 180.0° |
| C1 | C2 | C3 | H7 | 178.7° | 180.0° |
| O2 | S1 | C1 | N1 | 117.2° | 113.5° |
| O2 | S1 | C1 | C6 | 50.8° | 48.6° |
| O2 | S1 | N1 | H1 | 50.7° | 36.5° |
| O2 | S1 | N1 | H2 | 69.3° | 143.9° |
| S1 | C1 | C6 | C5 | 178.9° | 180.0° |
| S1 | C1 | C6 | O3 | 1.8° | 0.0° |
| C1 | S1 | N1 | H1 | 65.9° | 150.0° |
| C1 | S1 | N1 | H2 | 174.1° | 30.4° |
| S1 | C1 | C2 | H6 | 1.5° | 0.2° |
| N1 | S1 | C1 | C6 | 66.4° | 65.0° |
| S1 | N1 | H1 | H2 | 120.0° | 179.6° |
| C3 | C4 | C5 | H3 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 1.8° | 0.3° |
| C3 | C4 | C5 | H4 | 178.2° | 179.8° |
| C4 | C3 | C2 | H6 | 178.7° | 180.0° |
| C1 | C6 | C5 | C4 | 2.3° | 0.0° |
| C1 | C6 | C5 | O3 | 179.2° | 180.0° |
| C1 | C6 | O3 | C7 | 105.8° | 180.0° |
| C1 | C6 | C5 | H4 | 177.7° | 180.0° |
| C6 | C1 | C2 | H6 | 178.1° | 179.8° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | O3 | 178.5° | 180.0° |
| C5 | C4 | C3 | H7 | 178.8° | 180.0° |
| C5 | C6 | O3 | C7 | 73.4° | 0.0° |
| C6 | C5 | C4 | H3 | 178.3° | 180.0° |
| C6 | O3 | C7 | F1 | 142.3° | 60.0° |
| C6 | O3 | C7 | F2 | 105.0° | 60.0° |
| O3 | C6 | C5 | H4 | 1.5° | 0.0° |
| C6 | O3 | C7 | H5 | 18.7° | 180.0° |
| F1 | C7 | O3 | F2 | 112.7° | 120.0° |
| F1 | C7 | O3 | H5 | 123.6° | 120.0° |
| F1 | C7 | F2 | H5 | 120.3° | 120.0° |
| O3 | C7 | F2 | H5 | 123.6° | 120.0° |
| H3 | C4 | C5 | H4 | 1.7° | 0.1° |
| H3 | C4 | C3 | H7 | 1.2° | 0.2° |
| H6 | C2 | C3 | H7 | 1.3° | 0.5° |
