D2S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O1 | C2 | sing | 1.36Å | 1.27Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| S1 | S2 | sing | 2.05Å | 2.00Å | |
| S1 | C3 | sing | 1.76Å | 1.73Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| S2 | C9 | sing | 1.76Å | 1.73Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| O3 | C6 | sing | 1.36Å | 1.37Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O4 | C8 | sing | 1.36Å | 1.26Å | |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O5 | C12 | sing | 1.36Å | 1.37Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| O4 | H9 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.3° | 120.0° |
| C2 | C1 | H1 | 119.4° | 120.0° |
| C1 | C2 | O1 | 121.6° | 120.1° |
| C1 | C2 | C3 | 116.9° | 119.9° |
| C6 | C1 | H1 | 119.3° | 120.0° |
| C1 | C6 | O3 | 122.9° | 119.9° |
| C1 | C6 | C5 | 121.5° | 120.1° |
| C2 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C2 | C3 | 121.5° | 120.0° |
| S2 | S1 | C3 | 103.7° | 103.0° |
| S1 | S2 | C9 | 107.3° | 103.0° |
| S1 | C3 | C2 | 120.3° | 120.0° |
| S1 | C3 | C4 | 117.5° | 120.1° |
| C2 | C3 | C4 | 122.2° | 119.9° |
| S2 | C9 | C8 | 120.3° | 120.0° |
| S2 | C9 | C10 | 116.7° | 120.0° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C3 | C4 | H4 | 119.7° | 120.0° |
| C6 | O3 | HO3 | 109.5° | 114.0° |
| O3 | C6 | C5 | 115.6° | 120.0° |
| C5 | C4 | H4 | 119.6° | 120.0° |
| C4 | C5 | C6 | 117.3° | 120.1° |
| C4 | C5 | H5 | 121.3° | 120.0° |
| O4 | C8 | C7 | 121.2° | 120.1° |
| O4 | C8 | C9 | 121.4° | 120.1° |
| C8 | O4 | H9 | 109.5° | 114.0° |
| C6 | C5 | H5 | 121.4° | 119.9° |
| C12 | O5 | HO5 | 109.5° | 113.9° |
| O5 | C12 | C7 | 121.3° | 119.9° |
| O5 | C12 | C11 | 117.1° | 120.0° |
| C8 | C7 | C12 | 120.5° | 120.0° |
| C7 | C8 | C9 | 117.3° | 119.8° |
| C8 | C7 | H7 | 119.7° | 120.0° |
| C7 | C12 | C11 | 121.6° | 120.1° |
| C12 | C7 | H7 | 119.7° | 120.0° |
| C8 | C9 | C10 | 122.9° | 119.9° |
| C9 | C10 | C11 | 118.5° | 120.0° |
| C9 | C10 | H10 | 120.7° | 120.0° |
| C11 | C10 | H10 | 120.8° | 120.0° |
| C10 | C11 | C12 | 119.1° | 120.2° |
| C10 | C11 | H11 | 120.5° | 119.9° |
| C12 | C11 | H11 | 120.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | O1 | C3 | 179.4° | 180.0° |
| C1 | C2 | O1 | HO1 | 180.0° | 89.9° |
| C1 | C2 | C3 | S1 | 179.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | O3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C6 | C1 | C2 | O1 | 179.4° | 179.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | O3 | C5 | 180.0° | 180.0° |
| C1 | C6 | O3 | HO3 | 180.0° | 90.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| H1 | C1 | C2 | O1 | 0.6° | 0.3° |
| H1 | C1 | C2 | C3 | 179.9° | 179.7° |
| H1 | C1 | C6 | O3 | 0.2° | 0.3° |
| H1 | C1 | C6 | C5 | 179.8° | 179.7° |
| O1 | C2 | C3 | S1 | 0.4° | 0.0° |
| O1 | C2 | C3 | C4 | 179.6° | 179.9° |
| HO1 | O1 | C2 | C3 | 0.6° | 90.1° |
| S2 | S1 | C3 | C2 | 67.1° | 180.0° |
| S2 | S1 | C3 | C4 | 112.1° | 0.0° |
| S1 | S2 | C9 | C8 | 79.9° | 180.0° |
| S1 | S2 | C9 | C10 | 103.9° | 0.1° |
| S1 | C3 | C2 | C4 | 179.2° | 180.0° |
| C3 | S1 | S2 | C9 | 97.1° | 85.0° |
| S1 | C3 | C4 | C5 | 178.9° | 179.9° |
| S1 | C3 | C4 | H4 | 1.1° | 0.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| S2 | C9 | C8 | O4 | 1.2° | 0.0° |
| S2 | C9 | C8 | C7 | 175.6° | 180.0° |
| S2 | C9 | C8 | C10 | 176.0° | 179.9° |
| S2 | C9 | C10 | C11 | 174.3° | 179.9° |
| S2 | C9 | C10 | H10 | 5.7° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| O3 | C6 | C5 | C4 | 179.9° | 180.0° |
| O3 | C6 | C5 | H5 | 0.1° | 0.0° |
| HO3 | O3 | C6 | C5 | 0.1° | 90.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| O4 | C8 | C7 | C9 | 176.8° | 180.0° |
| O4 | C8 | C7 | C12 | 175.4° | 180.0° |
| O4 | C8 | C9 | C10 | 177.2° | 180.0° |
| O4 | C8 | C7 | H7 | 4.6° | 0.3° |
| O5 | C12 | C7 | C8 | 176.9° | 180.0° |
| O5 | C12 | C7 | C11 | 178.7° | 180.0° |
| O5 | C12 | C11 | C10 | 178.5° | 180.0° |
| O5 | C12 | C11 | H11 | 1.5° | 0.1° |
| O5 | C12 | C7 | H7 | 3.1° | 0.3° |
| HO5 | O5 | C12 | C7 | 180.0° | 90.0° |
| HO5 | O5 | C12 | C11 | 1.2° | 90.0° |
| C8 | C7 | C12 | H7 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.4° | 0.1° |
| C8 | C7 | C12 | C11 | 1.8° | 0.0° |
| C7 | C8 | O4 | H9 | 180.0° | 90.0° |
| C12 | C7 | C8 | C9 | 1.4° | 0.0° |
| C7 | C12 | C11 | C10 | 0.3° | 0.1° |
| C7 | C12 | C11 | H11 | 179.7° | 179.9° |
| C8 | C9 | C10 | C11 | 1.8° | 0.1° |
| C8 | C9 | C10 | H10 | 178.2° | 180.0° |
| C9 | C8 | O4 | H9 | 3.3° | 90.1° |
| C9 | C8 | C7 | H7 | 178.6° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 1.4° | 0.1° |
| C9 | C10 | C11 | H11 | 178.6° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| H10 | C10 | C11 | C12 | 178.6° | 180.0° |
| H10 | C10 | C11 | H11 | 1.4° | 0.0° |
| C11 | C12 | C7 | H7 | 178.2° | 179.7° |
