DBX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.39Å | 1.36Å | Aromatic |
| S1 | C1 | sing | 1.76Å | 1.58Å | |
| C1 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | S1 | doub | 1.42Å | 1.47Å | |
| S1 | O3 | doub | 1.42Å | 1.49Å | |
| S1 | O2 | sing | 1.52Å | 1.48Å | |
| O4 | C2 | sing | 1.36Å | 1.36Å | |
| C2 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | O5 | sing | 1.36Å | 1.36Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | S1 | 115.4° | 120.0° |
| C2 | C1 | C3 | 120.7° | 120.0° |
| C1 | C2 | O4 | 115.4° | 120.0° |
| C1 | C2 | C6 | 120.6° | 120.0° |
| S1 | C1 | C3 | 123.9° | 120.0° |
| C1 | S1 | O1 | 112.9° | 106.4° |
| C1 | S1 | O3 | 110.3° | 106.4° |
| C1 | S1 | O2 | 105.2° | 107.2° |
| C1 | C3 | C5 | 119.3° | 120.0° |
| C1 | C3 | H3 | 120.4° | 120.0° |
| O1 | S1 | O3 | 106.9° | 123.2° |
| O1 | S1 | O2 | 107.6° | 106.4° |
| O3 | S1 | O2 | 114.0° | 106.4° |
| S1 | O2 | HO2 | 109.5° | 114.0° |
| O4 | C2 | C6 | 124.0° | 120.0° |
| C2 | O4 | HO4 | 109.5° | 114.0° |
| C2 | C6 | C4 | 120.0° | 120.0° |
| C2 | C6 | H6 | 120.0° | 120.0° |
| C5 | C3 | H3 | 120.4° | 120.0° |
| C3 | C5 | C4 | 120.0° | 120.0° |
| C3 | C5 | O5 | 121.0° | 120.0° |
| C6 | C4 | C5 | 119.4° | 120.0° |
| C6 | C4 | H4 | 120.3° | 120.0° |
| C4 | C6 | H6 | 120.0° | 119.9° |
| C5 | C4 | H4 | 120.3° | 120.0° |
| C4 | C5 | O5 | 119.0° | 120.0° |
| C5 | O5 | HO5 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | S1 | C3 | 178.9° | 179.8° |
| C2 | C1 | S1 | O1 | 5.8° | 96.7° |
| C2 | C1 | S1 | O3 | 125.4° | 36.2° |
| C2 | C1 | S1 | O2 | 111.3° | 149.7° |
| C1 | C2 | O4 | C6 | 179.5° | 179.9° |
| C2 | C1 | C3 | C5 | 0.9° | 0.2° |
| C2 | C1 | C3 | H3 | 179.1° | 179.7° |
| C1 | C2 | C6 | C4 | 0.6° | 0.6° |
| C1 | C2 | O4 | HO4 | 3.0° | 90.0° |
| C1 | C2 | C6 | H6 | 179.5° | 180.0° |
| C1 | S1 | O1 | O3 | 121.5° | 123.0° |
| C1 | S1 | O1 | O2 | 115.6° | 114.1° |
| C1 | S1 | O3 | O2 | 118.1° | 114.1° |
| S1 | C1 | C2 | O4 | 0.6° | 0.2° |
| S1 | C1 | C2 | C6 | 179.8° | 179.7° |
| C1 | S1 | O2 | HO2 | 120.6° | 180.0° |
| S1 | C1 | C3 | C5 | 179.7° | 180.0° |
| S1 | C1 | C3 | H3 | 0.3° | 0.1° |
| C3 | C1 | S1 | O1 | 175.3° | 83.5° |
| C3 | C1 | S1 | O3 | 55.8° | 143.6° |
| C3 | C1 | S1 | O2 | 67.6° | 30.0° |
| C3 | C1 | C2 | O4 | 179.6° | 180.0° |
| C3 | C1 | C2 | C6 | 0.9° | 0.1° |
| C1 | C3 | C5 | H3 | 180.0° | 179.9° |
| C1 | C3 | C5 | C4 | 0.4° | 0.0° |
| C1 | C3 | C5 | O5 | 179.3° | 180.0° |
| O1 | S1 | O3 | O2 | 118.8° | 122.9° |
| O1 | S1 | O2 | HO2 | 0.0° | 66.4° |
| O3 | S1 | O2 | HO2 | 118.4° | 66.5° |
| O4 | C2 | C6 | C4 | 180.0° | 179.5° |
| O4 | C2 | C6 | H6 | 0.0° | 0.1° |
| C2 | C6 | C4 | H6 | 180.0° | 179.4° |
| C2 | C6 | C4 | C5 | 0.1° | 0.9° |
| C2 | C6 | C4 | H4 | 179.9° | 179.7° |
| C6 | C2 | O4 | HO4 | 176.5° | 89.9° |
| C3 | C5 | C4 | C6 | 0.1° | 0.6° |
| C3 | C5 | C4 | O5 | 179.7° | 180.0° |
| C3 | C5 | C4 | H4 | 180.0° | 180.0° |
| C3 | C5 | O5 | HO5 | 180.0° | 90.0° |
| H3 | C3 | C5 | C4 | 179.6° | 179.9° |
| H3 | C3 | C5 | O5 | 0.7° | 0.1° |
| C6 | C4 | C5 | H4 | 180.0° | 179.5° |
| C6 | C4 | C5 | O5 | 179.6° | 179.4° |
| C4 | C5 | O5 | HO5 | 0.4° | 90.0° |
| C5 | C4 | C6 | H6 | 179.9° | 179.8° |
| H4 | C4 | C5 | O5 | 0.4° | 0.0° |
| H4 | C4 | C6 | H6 | 0.1° | 0.3° |
