4SX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | S9 | doub | 1.42Å | 1.64Å | |
| O12 | S9 | doub | 1.42Å | 1.51Å | |
| O8 | C2 | sing | 1.36Å | 1.34Å | |
| O7 | C1 | sing | 1.36Å | 1.39Å | |
| C1 | C2 | doub | 1.39Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| S9 | C4 | sing | 1.76Å | 1.72Å | |
| S9 | O10 | sing | 1.52Å | 1.48Å | |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| O7 | H4 | sing | 0.97Å | 0.95Å | |
| O8 | H5 | sing | 0.97Å | 0.95Å | |
| O10 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | S9 | O12 | 113.6° | 123.2° |
| O11 | S9 | C4 | 110.6° | 106.4° |
| O11 | S9 | O10 | 111.2° | 106.4° |
| O12 | S9 | C4 | 108.9° | 106.4° |
| O12 | S9 | O10 | 108.2° | 106.4° |
| O8 | C2 | C1 | 120.1° | 120.0° |
| O8 | C2 | C3 | 118.5° | 120.1° |
| C2 | O8 | H5 | 109.5° | 113.9° |
| O7 | C1 | C2 | 119.4° | 120.1° |
| O7 | C1 | C6 | 121.2° | 120.1° |
| C1 | O7 | H4 | 109.5° | 114.0° |
| C2 | C1 | C6 | 119.5° | 119.8° |
| C1 | C2 | C3 | 121.4° | 119.9° |
| C1 | C6 | C5 | 120.1° | 120.0° |
| C1 | C6 | H3 | 119.9° | 120.0° |
| C2 | C3 | C4 | 116.8° | 120.0° |
| C2 | C3 | H1 | 121.6° | 120.0° |
| C4 | S9 | O10 | 104.0° | 107.2° |
| S9 | C4 | C3 | 116.6° | 119.9° |
| S9 | C4 | C5 | 120.9° | 119.9° |
| S9 | O10 | H6 | 109.5° | 114.0° |
| C6 | C5 | C4 | 118.8° | 120.1° |
| C6 | C5 | H2 | 120.6° | 119.9° |
| C5 | C6 | H3 | 119.9° | 120.0° |
| C3 | C4 | C5 | 122.4° | 120.2° |
| C4 | C3 | H1 | 121.6° | 120.0° |
| C4 | C5 | H2 | 120.6° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | S9 | O12 | C4 | 123.7° | 122.9° |
| O11 | S9 | O12 | O10 | 123.9° | 123.0° |
| O11 | S9 | C4 | O10 | 119.4° | 113.6° |
| O11 | S9 | C4 | C3 | 30.9° | 23.6° |
| O11 | S9 | C4 | C5 | 144.5° | 156.2° |
| O11 | S9 | O10 | H6 | 125.4° | 66.4° |
| O12 | S9 | C4 | O10 | 115.1° | 113.5° |
| O12 | S9 | C4 | C3 | 156.4° | 156.5° |
| O12 | S9 | C4 | C5 | 19.1° | 23.3° |
| O12 | S9 | O10 | H6 | 0.0° | 66.5° |
| O8 | C2 | C1 | O7 | 6.6° | 0.2° |
| O8 | C2 | C1 | C3 | 175.9° | 179.8° |
| O8 | C2 | C1 | C6 | 175.0° | 180.0° |
| O8 | C2 | C3 | C4 | 166.8° | 179.8° |
| O8 | C2 | C3 | H1 | 13.2° | 0.2° |
| O7 | C1 | C2 | C6 | 178.4° | 179.8° |
| O7 | C1 | C2 | C3 | 177.5° | 180.0° |
| O7 | C1 | C6 | C5 | 175.4° | 180.0° |
| O7 | C1 | C6 | H3 | 4.6° | 0.1° |
| C2 | C1 | C6 | C5 | 6.2° | 0.2° |
| C1 | C2 | C3 | C4 | 9.2° | 0.0° |
| C1 | C2 | C3 | H1 | 170.8° | 180.0° |
| C2 | C1 | C6 | H3 | 173.8° | 179.7° |
| C2 | C1 | O7 | H4 | 180.0° | 90.0° |
| C1 | C2 | O8 | H5 | 180.0° | 90.0° |
| C6 | C1 | C2 | C3 | 0.9° | 0.2° |
| C1 | C6 | C5 | H3 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 4.6° | 0.0° |
| C1 | C6 | C5 | H2 | 175.3° | 180.0° |
| C6 | C1 | O7 | H4 | 1.6° | 89.7° |
| C2 | C3 | C4 | S9 | 164.5° | 180.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 10.9° | 0.2° |
| C3 | C2 | O8 | H5 | 4.0° | 89.7° |
| S9 | C4 | C5 | C6 | 171.1° | 180.0° |
| S9 | C4 | C3 | C5 | 175.4° | 179.8° |
| S9 | C4 | C3 | H1 | 15.5° | 0.0° |
| S9 | C4 | C5 | H2 | 8.9° | 0.0° |
| C4 | S9 | O10 | H6 | 115.6° | 180.0° |
| O10 | S9 | C4 | C3 | 88.5° | 90.0° |
| O10 | S9 | C4 | C5 | 96.1° | 90.2° |
| C6 | C5 | C4 | C3 | 4.2° | 0.2° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H2 | 175.9° | 179.7° |
| C5 | C4 | C3 | H1 | 169.1° | 179.8° |
| C4 | C5 | C6 | H3 | 175.4° | 179.9° |
| H2 | C5 | C6 | H3 | 4.7° | 0.1° |
