SXL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C10 | doub | 1.22Å | 1.21Å | |
| C10 | C9 | sing | 1.41Å | 1.44Å | |
| C10 | O3 | sing | 1.34Å | 1.38Å | |
| C9 | C8 | doub | 1.36Å | 1.34Å | |
| O3 | C6 | sing | 1.35Å | 1.38Å | |
| C8 | C11 | sing | 1.51Å | 1.51Å | |
| C8 | C5 | sing | 1.47Å | 1.45Å | |
| C6 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| F1 | C1 | sing | 1.40Å | 1.34Å | |
| C7 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.37Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | F2 | sing | 1.40Å | 1.34Å | |
| C1 | S1 | sing | 1.81Å | 1.85Å | |
| O1 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | N1 | sing | 1.66Å | 1.61Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C10 | C9 | 127.0° | 119.2° |
| O4 | C10 | O3 | 116.0° | 119.2° |
| C9 | C10 | O3 | 117.0° | 121.7° |
| C10 | C9 | C8 | 123.0° | 119.8° |
| C10 | C9 | H6 | 118.5° | 120.1° |
| C10 | O3 | C6 | 122.0° | 121.5° |
| C9 | C8 | C11 | 121.8° | 120.9° |
| C9 | C8 | C5 | 118.5° | 118.1° |
| C8 | C9 | H6 | 118.5° | 120.1° |
| O3 | C6 | C5 | 120.8° | 119.9° |
| O3 | C6 | C7 | 116.2° | 120.8° |
| C11 | C8 | C5 | 119.7° | 120.9° |
| C8 | C11 | H3 | 109.5° | 109.4° |
| C8 | C11 | H4 | 109.5° | 109.5° |
| C8 | C11 | H5 | 109.5° | 109.4° |
| C8 | C5 | C6 | 118.7° | 119.0° |
| C8 | C5 | C4 | 123.9° | 121.0° |
| C5 | C6 | C7 | 123.1° | 119.3° |
| C6 | C5 | C4 | 117.3° | 120.0° |
| C6 | C7 | C2 | 118.1° | 119.8° |
| C6 | C7 | H7 | 120.9° | 120.1° |
| C5 | C4 | C3 | 120.6° | 119.7° |
| C5 | C4 | H2 | 119.7° | 120.2° |
| F1 | C1 | C2 | 109.3° | 109.5° |
| F1 | C1 | F2 | 108.9° | 109.5° |
| F1 | C1 | S1 | 108.8° | 109.4° |
| C7 | C2 | C3 | 119.0° | 120.7° |
| C7 | C2 | C1 | 120.7° | 119.6° |
| C2 | C7 | H7 | 121.0° | 120.1° |
| C4 | C3 | C2 | 121.9° | 120.5° |
| C4 | C3 | H1 | 119.0° | 119.8° |
| C3 | C4 | H2 | 119.7° | 120.1° |
| C3 | C2 | C1 | 120.3° | 119.7° |
| C2 | C3 | H1 | 119.1° | 119.8° |
| C2 | C1 | F2 | 110.8° | 109.5° |
| C2 | C1 | S1 | 110.4° | 109.5° |
| F2 | C1 | S1 | 108.6° | 109.5° |
| C1 | S1 | O1 | 106.4° | 110.5° |
| C1 | S1 | N1 | 102.9° | 104.5° |
| C1 | S1 | O2 | 106.9° | 110.6° |
| O1 | S1 | N1 | 109.2° | 104.3° |
| O1 | S1 | O2 | 122.8° | 121.0° |
| N1 | S1 | O2 | 106.9° | 104.3° |
| S1 | N1 | H8 | 109.5° | 120.0° |
| S1 | N1 | H9 | 109.5° | 120.0° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H3 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.4° | 109.5° |
| H8 | N1 | H9 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C10 | C9 | O3 | 179.8° | 180.0° |
| O4 | C10 | C9 | C8 | 179.9° | 180.0° |
| O4 | C10 | O3 | C6 | 179.7° | 180.0° |
| O4 | C10 | C9 | H6 | 0.1° | 0.0° |
| C10 | C9 | C8 | H6 | 180.0° | 180.0° |
| C9 | C10 | O3 | C6 | 0.1° | 0.0° |
| C10 | C9 | C8 | C11 | 179.9° | 180.0° |
| C10 | C9 | C8 | C5 | 0.5° | 0.0° |
| O3 | C10 | C9 | C8 | 0.4° | 0.0° |
| C10 | O3 | C6 | C5 | 0.4° | 0.0° |
| C10 | O3 | C6 | C7 | 178.0° | 179.7° |
| O3 | C10 | C9 | H6 | 179.7° | 180.0° |
| C9 | C8 | C11 | C5 | 179.3° | 180.0° |
| C9 | C8 | C5 | C6 | 0.2° | 0.0° |
| C9 | C8 | C5 | C4 | 179.3° | 180.0° |
| C9 | C8 | C11 | H3 | 180.0° | 90.0° |
| C9 | C8 | C11 | H4 | 60.0° | 30.0° |
| C9 | C8 | C11 | H5 | 60.0° | 150.0° |
| O3 | C6 | C5 | C8 | 0.2° | 0.0° |
| O3 | C6 | C5 | C7 | 178.3° | 179.7° |
| O3 | C6 | C5 | C4 | 179.8° | 180.0° |
| O3 | C6 | C7 | C2 | 178.5° | 179.7° |
| O3 | C6 | C7 | H7 | 1.4° | 0.3° |
| C11 | C8 | C5 | C6 | 179.6° | 180.0° |
| C11 | C8 | C5 | C4 | 0.0° | 0.0° |
| C8 | C11 | H3 | H4 | 120.0° | 120.0° |
| C8 | C11 | H3 | H5 | 120.0° | 120.0° |
| C8 | C11 | H4 | H5 | 120.0° | 120.0° |
| C11 | C8 | C9 | H6 | 0.2° | 0.0° |
| C8 | C5 | C6 | C4 | 179.5° | 180.0° |
| C8 | C5 | C6 | C7 | 178.0° | 179.7° |
| C8 | C5 | C4 | C3 | 177.5° | 180.0° |
| C8 | C5 | C4 | H2 | 2.5° | 0.1° |
| C5 | C8 | C11 | H3 | 0.7° | 90.0° |
| C5 | C8 | C11 | H4 | 119.3° | 150.0° |
| C5 | C8 | C11 | H5 | 120.7° | 30.0° |
| C5 | C8 | C9 | H6 | 179.5° | 180.0° |
| C5 | C6 | C7 | C2 | 0.2° | 0.6° |
| C6 | C5 | C4 | C3 | 2.0° | 0.0° |
| C6 | C5 | C4 | H2 | 178.0° | 179.9° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C7 | C6 | C5 | C4 | 1.5° | 0.3° |
| C6 | C7 | C2 | H7 | 180.0° | 179.4° |
| C6 | C7 | C2 | C3 | 0.7° | 0.5° |
| C6 | C7 | C2 | C1 | 177.3° | 179.7° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 1.2° | 0.1° |
| C5 | C4 | C3 | H1 | 178.8° | 180.0° |
| F1 | C1 | C2 | C7 | 50.8° | 90.3° |
| F1 | C1 | C2 | C3 | 127.2° | 90.0° |
| F1 | C1 | C2 | F2 | 120.0° | 120.0° |
| F1 | C1 | C2 | S1 | 119.6° | 120.0° |
| F1 | C1 | F2 | S1 | 118.4° | 120.0° |
| F1 | C1 | S1 | O1 | 62.8° | 171.6° |
| F1 | C1 | S1 | N1 | 52.0° | 60.0° |
| F1 | C1 | S1 | O2 | 164.4° | 51.6° |
| C7 | C2 | C3 | C4 | 0.2° | 0.2° |
| C7 | C2 | C3 | C1 | 178.0° | 179.7° |
| C7 | C2 | C1 | F2 | 170.7° | 29.7° |
| C7 | C2 | C1 | S1 | 68.9° | 149.7° |
| C7 | C2 | C3 | H1 | 179.8° | 179.7° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 177.8° | 180.0° |
| C3 | C2 | C1 | F2 | 7.2° | 150.0° |
| C3 | C2 | C1 | S1 | 113.2° | 30.0° |
| C2 | C3 | C4 | H2 | 178.8° | 179.9° |
| C3 | C2 | C7 | H7 | 179.3° | 180.0° |
| C2 | C1 | F2 | S1 | 121.4° | 120.0° |
| C2 | C1 | S1 | O1 | 57.1° | 68.4° |
| C2 | C1 | S1 | N1 | 171.9° | 180.0° |
| C2 | C1 | S1 | O2 | 75.7° | 68.4° |
| C1 | C2 | C3 | H1 | 2.2° | 0.0° |
| C1 | C2 | C7 | H7 | 2.6° | 0.3° |
| F2 | C1 | S1 | O1 | 178.8° | 51.6° |
| F2 | C1 | S1 | N1 | 66.4° | 60.0° |
| F2 | C1 | S1 | O2 | 46.0° | 171.6° |
| C1 | S1 | O1 | N1 | 110.4° | 111.7° |
| C1 | S1 | O1 | O2 | 123.4° | 131.5° |
| C1 | S1 | N1 | O2 | 112.4° | 116.1° |
| C1 | S1 | N1 | H8 | 180.0° | 0.0° |
| C1 | S1 | N1 | H9 | 60.0° | 180.0° |
| O1 | S1 | N1 | O2 | 134.9° | 127.8° |
| O1 | S1 | N1 | H8 | 67.2° | 116.1° |
| O1 | S1 | N1 | H9 | 52.7° | 64.0° |
| S1 | N1 | H8 | H9 | 120.0° | 180.0° |
| O2 | S1 | N1 | H8 | 67.6° | 116.1° |
| O2 | S1 | N1 | H9 | 172.4° | 63.9° |
| H1 | C3 | C4 | H2 | 1.2° | 0.1° |
| H3 | C11 | H4 | H5 | 120.0° | 120.1° |
