SXG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F5 | C8 | sing | 1.35Å | 1.34Å | |
| F6 | C9 | sing | 1.35Å | 1.34Å | |
| C8 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| F4 | C7 | sing | 1.35Å | 1.34Å | |
| C9 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.77Å | |
| O3 | S1 | doub | 1.42Å | 1.44Å | |
| C6 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | F3 | sing | 1.35Å | 1.34Å | |
| C5 | F2 | sing | 1.35Å | 1.34Å | |
| S1 | N1 | sing | 1.66Å | 1.61Å | |
| N1 | C3 | sing | 1.40Å | 1.41Å | |
| F7 | C10 | sing | 1.35Å | 1.34Å | |
| C3 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| F8 | C11 | sing | 1.35Å | 1.34Å | |
| C11 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | F1 | sing | 1.35Å | 1.34Å | |
| C2 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | F | sing | 1.35Å | 1.34Å | |
| C | S | sing | 1.76Å | 1.77Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| S | N | sing | 1.66Å | 1.60Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F5 | C8 | C9 | 120.1° | 120.0° |
| F5 | C8 | C7 | 120.0° | 120.0° |
| F6 | C9 | C8 | 117.4° | 120.0° |
| F6 | C9 | C4 | 121.1° | 120.0° |
| C9 | C8 | C7 | 119.8° | 120.0° |
| C8 | C9 | C4 | 121.5° | 120.0° |
| C8 | C7 | F4 | 120.0° | 120.0° |
| C8 | C7 | C6 | 119.9° | 120.0° |
| F4 | C7 | C6 | 120.0° | 120.0° |
| C9 | C4 | C5 | 117.3° | 120.0° |
| C9 | C4 | S1 | 123.2° | 120.0° |
| C7 | C6 | C5 | 119.8° | 119.9° |
| C7 | C6 | F3 | 119.9° | 120.0° |
| O2 | S1 | C4 | 107.4° | 106.4° |
| O2 | S1 | O3 | 118.5° | 123.1° |
| O2 | S1 | N1 | 106.9° | 106.4° |
| C5 | C4 | S1 | 119.4° | 120.0° |
| C4 | C5 | C6 | 121.6° | 120.0° |
| C4 | C5 | F2 | 120.3° | 120.0° |
| C4 | S1 | O3 | 106.7° | 106.4° |
| C4 | S1 | N1 | 105.6° | 107.2° |
| O3 | S1 | N1 | 111.0° | 106.4° |
| C5 | C6 | F3 | 120.3° | 120.0° |
| C6 | C5 | F2 | 118.1° | 120.0° |
| S1 | N1 | C3 | 121.4° | 120.0° |
| S1 | N1 | H3 | 106.4° | 120.0° |
| N1 | C3 | C10 | 122.8° | 120.0° |
| N1 | C3 | C2 | 119.9° | 120.1° |
| C3 | N1 | H3 | 106.5° | 120.0° |
| F7 | C10 | C3 | 119.2° | 120.0° |
| F7 | C10 | C11 | 118.9° | 120.0° |
| C10 | C3 | C2 | 117.1° | 119.9° |
| C3 | C10 | C11 | 121.8° | 119.9° |
| C3 | C2 | F1 | 119.1° | 120.0° |
| C3 | C2 | C1 | 121.6° | 120.0° |
| C10 | C11 | F8 | 117.0° | 120.0° |
| C10 | C11 | C | 121.0° | 120.0° |
| F8 | C11 | C | 122.0° | 120.0° |
| C11 | C | C1 | 117.1° | 120.1° |
| C11 | C | S | 122.5° | 119.9° |
| F1 | C2 | C1 | 119.3° | 120.0° |
| C2 | C1 | C | 121.3° | 120.0° |
| C2 | C1 | F | 117.8° | 120.1° |
| C | C1 | F | 120.9° | 119.9° |
| C1 | C | S | 120.3° | 119.9° |
| C | S | O | 106.3° | 106.4° |
| C | S | O1 | 107.8° | 106.4° |
| C | S | N | 108.3° | 107.2° |
| O | S | O1 | 119.0° | 123.2° |
| O | S | N | 107.6° | 106.4° |
| O1 | S | N | 107.5° | 106.4° |
| S | N | H1 | 109.5° | 120.0° |
| S | N | H2 | 109.4° | 120.0° |
| H1 | N | H2 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F5 | C8 | C9 | F6 | 1.2° | 0.6° |
| F5 | C8 | C9 | C7 | 178.9° | 179.3° |
| F5 | C8 | C7 | F4 | 2.2° | 0.4° |
| F5 | C8 | C9 | C4 | 179.1° | 180.0° |
| F5 | C8 | C7 | C6 | 178.1° | 179.7° |
| F6 | C9 | C8 | C4 | 179.7° | 179.4° |
| F6 | C9 | C8 | C7 | 179.8° | 179.9° |
| F6 | C9 | C4 | C5 | 179.4° | 180.0° |
| F6 | C9 | C4 | S1 | 3.4° | 0.3° |
| C9 | C8 | C7 | F4 | 178.9° | 179.8° |
| C9 | C8 | C7 | C6 | 0.8° | 0.4° |
| C8 | C9 | C4 | C5 | 0.9° | 0.6° |
| C8 | C9 | C4 | S1 | 176.3° | 179.7° |
| C8 | C7 | F4 | C6 | 179.7° | 179.8° |
| C7 | C8 | C9 | C4 | 0.2° | 0.7° |
| C8 | C7 | C6 | C5 | 1.1° | 0.1° |
| C8 | C7 | C6 | F3 | 178.5° | 179.9° |
| F4 | C7 | C6 | C5 | 178.6° | 180.0° |
| F4 | C7 | C6 | F3 | 1.8° | 0.1° |
| C9 | C4 | S1 | O2 | 0.1° | 29.0° |
| C9 | C4 | C5 | S1 | 177.3° | 179.7° |
| C9 | C4 | S1 | O3 | 127.9° | 161.9° |
| C9 | C4 | C5 | C6 | 0.7° | 0.4° |
| C9 | C4 | C5 | F2 | 179.7° | 179.7° |
| C9 | C4 | S1 | N1 | 114.0° | 84.6° |
| C7 | C6 | C5 | C4 | 0.3° | 0.1° |
| C7 | C6 | C5 | F3 | 179.5° | 180.0° |
| C7 | C6 | C5 | F2 | 179.4° | 180.0° |
| O2 | S1 | C4 | C5 | 177.2° | 150.7° |
| O2 | S1 | C4 | O3 | 128.0° | 132.9° |
| O2 | S1 | C4 | N1 | 113.8° | 113.6° |
| O2 | S1 | O3 | N1 | 124.2° | 123.0° |
| O2 | S1 | N1 | C3 | 152.2° | 176.0° |
| O2 | S1 | N1 | H3 | 86.1° | 4.1° |
| C5 | C4 | S1 | O3 | 49.2° | 17.8° |
| C4 | C5 | C6 | F2 | 179.6° | 179.9° |
| C4 | C5 | C6 | F3 | 179.3° | 179.9° |
| C5 | C4 | S1 | N1 | 68.9° | 95.7° |
| C4 | S1 | O3 | N1 | 114.6° | 114.1° |
| S1 | C4 | C5 | C6 | 176.6° | 180.0° |
| S1 | C4 | C5 | F2 | 3.0° | 0.1° |
| C4 | S1 | N1 | C3 | 93.6° | 62.4° |
| C4 | S1 | N1 | H3 | 28.1° | 117.6° |
| O3 | S1 | N1 | C3 | 21.7° | 51.1° |
| O3 | S1 | N1 | H3 | 143.3° | 128.9° |
| F3 | C6 | C5 | F2 | 1.1° | 0.0° |
| S1 | N1 | C3 | H3 | 121.7° | 180.0° |
| S1 | N1 | C3 | C10 | 63.3° | 120.9° |
| S1 | N1 | C3 | C2 | 120.9° | 59.3° |
| N1 | C3 | C10 | F7 | 0.5° | 0.1° |
| N1 | C3 | C10 | C2 | 175.9° | 179.8° |
| N1 | C3 | C10 | C11 | 176.8° | 180.0° |
| N1 | C3 | C2 | F1 | 2.3° | 0.0° |
| N1 | C3 | C2 | C1 | 176.6° | 180.0° |
| F7 | C10 | C3 | C11 | 177.3° | 179.9° |
| F7 | C10 | C3 | C2 | 176.4° | 179.7° |
| F7 | C10 | C11 | F8 | 0.9° | 0.0° |
| F7 | C10 | C11 | C | 177.6° | 179.9° |
| C3 | C10 | C11 | F8 | 176.4° | 179.9° |
| C3 | C10 | C11 | C | 0.3° | 0.0° |
| C10 | C3 | C2 | F1 | 178.4° | 179.8° |
| C10 | C3 | C2 | C1 | 0.5° | 0.2° |
| C10 | C3 | N1 | H3 | 175.0° | 59.1° |
| C2 | C3 | C10 | C11 | 0.8° | 0.2° |
| C3 | C2 | F1 | C1 | 178.9° | 180.0° |
| C3 | C2 | C1 | C | 1.1° | 0.0° |
| C3 | C2 | C1 | F | 176.3° | 180.0° |
| C2 | C3 | N1 | H3 | 0.8° | 120.7° |
| C10 | C11 | F8 | C | 176.7° | 179.9° |
| C10 | C11 | C | C1 | 1.8° | 0.2° |
| C10 | C11 | C | S | 179.3° | 180.0° |
| F8 | C11 | C | C1 | 174.7° | 179.7° |
| F8 | C11 | C | S | 4.1° | 0.0° |
| C11 | C | C1 | C2 | 2.2° | 0.3° |
| C11 | C | C1 | S | 178.9° | 179.7° |
| C11 | C | C1 | F | 175.1° | 179.8° |
| C11 | C | S | O | 12.8° | 156.2° |
| C11 | C | S | O1 | 141.4° | 23.2° |
| C11 | C | S | N | 102.5° | 90.2° |
| F1 | C2 | C1 | C | 180.0° | 180.0° |
| F1 | C2 | C1 | F | 2.6° | 0.0° |
| C2 | C1 | C | F | 177.3° | 179.9° |
| C2 | C1 | C | S | 178.9° | 180.0° |
| C1 | C | S | O | 168.4° | 23.5° |
| C1 | C | S | O1 | 39.8° | 156.5° |
| C1 | C | S | N | 76.3° | 90.0° |
| F | C1 | C | S | 3.8° | 0.1° |
| C | S | O | O1 | 121.7° | 123.0° |
| C | S | O | N | 115.8° | 114.1° |
| C | S | O1 | N | 116.6° | 114.1° |
| C | S | N | H1 | 180.0° | 150.0° |
| C | S | N | H2 | 60.0° | 30.3° |
| O | S | O1 | N | 122.5° | 123.0° |
| O | S | N | H1 | 65.5° | 96.5° |
| O | S | N | H2 | 174.5° | 83.3° |
| O1 | S | N | H1 | 63.8° | 36.5° |
| O1 | S | N | H2 | 56.2° | 143.8° |
| S | N | H1 | H2 | 120.0° | 179.7° |
