DTS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S | doub | 1.42Å | 1.46Å | |
| C10 | C9 | doub | 1.38Å | 1.52Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.33Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.32Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.51Å | Aromatic |
| C8 | S | sing | 1.76Å | 1.81Å | |
| C8 | C13 | doub | 1.38Å | 1.53Å | Aromatic |
| S | C7 | sing | 1.81Å | 1.85Å | |
| C12 | C13 | sing | 1.38Å | 1.32Å | Aromatic |
| O1 | C | doub | 1.21Å | 1.26Å | |
| O | C | sing | 1.35Å | 1.26Å | |
| C | C1 | sing | 1.48Å | 1.53Å | |
| C1 | C2 | doub | 1.40Å | 1.53Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.31Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C6 | C5 | doub | 1.38Å | 1.52Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.49Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.31Å | Aromatic |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| O | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S | C8 | 125.9° | 103.0° |
| O2 | S | C7 | 124.9° | 109.5° |
| C9 | C10 | C11 | 122.0° | 120.0° |
| C10 | C9 | C8 | 119.2° | 120.0° |
| C9 | C10 | H8 | 119.0° | 120.0° |
| C10 | C9 | H7 | 120.4° | 120.0° |
| C10 | C11 | C12 | 119.0° | 120.0° |
| C10 | C11 | H9 | 120.5° | 120.0° |
| C11 | C10 | H8 | 119.0° | 119.9° |
| C9 | C8 | S | 121.9° | 120.0° |
| C9 | C8 | C13 | 118.8° | 120.1° |
| C8 | C9 | H7 | 120.4° | 120.1° |
| C11 | C12 | C13 | 119.0° | 120.0° |
| C11 | C12 | H10 | 120.5° | 120.0° |
| C12 | C11 | H9 | 120.5° | 120.0° |
| S | C8 | C13 | 119.1° | 120.0° |
| C8 | S | C7 | 108.3° | 103.0° |
| C8 | C13 | C12 | 121.9° | 119.9° |
| C8 | C13 | H11 | 119.1° | 120.0° |
| S | C7 | C6 | 108.0° | 109.5° |
| S | C7 | H5 | 109.9° | 109.5° |
| S | C7 | H6 | 109.8° | 109.5° |
| C13 | C12 | H10 | 120.5° | 120.0° |
| C12 | C13 | H11 | 119.0° | 120.0° |
| O1 | C | O | 119.4° | 120.0° |
| O1 | C | C1 | 121.6° | 120.0° |
| O | C | C1 | 118.9° | 120.0° |
| C | O | H12 | 109.5° | 117.0° |
| C | C1 | C2 | 118.0° | 120.2° |
| C | C1 | C6 | 122.7° | 120.1° |
| C2 | C1 | C6 | 119.3° | 119.7° |
| C1 | C2 | C3 | 120.2° | 119.9° |
| C1 | C2 | H1 | 119.9° | 120.1° |
| C1 | C6 | C7 | 122.5° | 120.1° |
| C1 | C6 | C5 | 119.0° | 119.8° |
| C2 | C3 | C4 | 120.7° | 120.1° |
| C2 | C3 | H2 | 119.7° | 119.9° |
| C3 | C2 | H1 | 119.9° | 120.0° |
| C7 | C6 | C5 | 118.4° | 120.1° |
| C6 | C7 | H5 | 109.8° | 109.5° |
| C6 | C7 | H6 | 109.9° | 109.5° |
| C6 | C5 | C4 | 120.4° | 120.2° |
| C6 | C5 | H4 | 119.8° | 119.9° |
| C3 | C4 | C5 | 120.4° | 120.3° |
| C3 | C4 | H3 | 119.8° | 119.8° |
| C4 | C3 | H2 | 119.7° | 120.0° |
| C5 | C4 | H3 | 119.8° | 119.9° |
| C4 | C5 | H4 | 119.8° | 119.9° |
| H5 | C7 | H6 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S | C8 | C9 | 109.9° | 23.9° |
| O2 | S | C8 | C7 | 169.9° | 113.9° |
| O2 | S | C8 | C13 | 76.1° | 155.5° |
| O2 | S | C7 | C6 | 131.2° | 70.9° |
| O2 | S | C7 | H5 | 11.4° | 169.1° |
| O2 | S | C7 | H6 | 109.0° | 49.1° |
| C9 | C10 | C11 | H8 | 180.0° | 179.8° |
| C10 | C9 | C8 | H7 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.8° | 0.1° |
| C10 | C9 | C8 | S | 177.6° | 180.0° |
| C10 | C9 | C8 | C13 | 3.6° | 0.5° |
| C9 | C10 | C11 | H9 | 179.2° | 180.0° |
| C11 | C10 | C9 | C8 | 2.0° | 0.2° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.7° | 0.0° |
| C10 | C11 | C12 | H10 | 178.3° | 179.7° |
| C11 | C10 | C9 | H7 | 178.0° | 180.0° |
| C9 | C8 | S | C13 | 174.0° | 179.4° |
| C9 | C8 | S | C7 | 80.1° | 90.0° |
| C9 | C8 | C13 | C12 | 2.8° | 0.6° |
| C9 | C8 | C13 | H11 | 177.2° | 179.4° |
| C8 | C9 | C10 | H8 | 178.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.0° | 0.3° |
| C11 | C12 | C13 | H10 | 180.0° | 179.8° |
| C11 | C12 | C13 | H11 | 180.0° | 179.7° |
| C12 | C11 | C10 | H8 | 179.2° | 179.7° |
| S | C8 | C13 | C12 | 176.9° | 180.0° |
| C8 | S | C7 | C6 | 58.7° | 180.0° |
| S | C8 | C13 | H11 | 3.1° | 0.0° |
| S | C8 | C9 | H7 | 2.4° | 0.3° |
| C8 | S | C7 | H5 | 178.5° | 60.0° |
| C8 | S | C7 | H6 | 61.1° | 60.0° |
| C13 | C8 | S | C7 | 93.8° | 90.6° |
| C8 | C13 | C12 | H11 | 180.0° | 180.0° |
| C8 | C13 | C12 | H10 | 180.0° | 180.0° |
| C13 | C8 | C9 | H7 | 176.4° | 179.7° |
| S | C7 | C6 | C1 | 84.5° | 83.3° |
| S | C7 | C6 | H5 | 119.8° | 120.1° |
| S | C7 | C6 | H6 | 119.8° | 120.0° |
| S | C7 | C6 | C5 | 94.4° | 96.7° |
| S | C7 | H5 | H6 | 120.7° | 120.0° |
| C13 | C12 | C11 | H9 | 178.3° | 180.0° |
| O1 | C | O | C1 | 178.2° | 180.0° |
| O1 | C | C1 | C2 | 166.9° | 174.0° |
| O1 | C | C1 | C6 | 14.9° | 5.8° |
| O1 | C | O | H12 | 0.0° | 0.0° |
| O | C | C1 | C2 | 14.9° | 6.0° |
| O | C | C1 | C6 | 163.3° | 174.3° |
| C | C1 | C2 | C6 | 178.3° | 179.7° |
| C | C1 | C2 | C3 | 178.9° | 179.9° |
| C | C1 | C6 | C7 | 2.3° | 0.0° |
| C | C1 | C6 | C5 | 178.9° | 180.0° |
| C | C1 | C2 | H1 | 1.1° | 0.0° |
| C1 | C | O | H12 | 178.2° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C2 | C1 | C6 | C7 | 179.5° | 179.7° |
| C2 | C1 | C6 | C5 | 0.7° | 0.3° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H2 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.3° |
| C1 | C6 | C7 | C5 | 178.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C7 | H5 | 35.3° | 36.8° |
| C1 | C6 | C7 | H6 | 155.8° | 156.7° |
| C1 | C6 | C5 | H4 | 179.6° | 180.0° |
| C6 | C1 | C2 | H1 | 179.4° | 179.7° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.5° | 0.3° |
| C2 | C3 | C4 | H3 | 178.5° | 180.0° |
| C7 | C6 | C5 | C4 | 178.5° | 180.0° |
| C6 | C7 | H5 | H6 | 120.7° | 120.0° |
| C7 | C6 | C5 | H4 | 1.5° | 0.0° |
| C6 | C5 | C4 | C3 | 1.4° | 0.3° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | H5 | 145.8° | 143.2° |
| C5 | C6 | C7 | H6 | 25.4° | 23.3° |
| C6 | C5 | C4 | H3 | 178.5° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | H4 | 178.5° | 179.7° |
| C4 | C3 | C2 | H1 | 179.6° | 180.0° |
| C5 | C4 | C3 | H2 | 178.5° | 179.7° |
| H10 | C12 | C13 | H11 | 0.0° | 0.1° |
| H10 | C12 | C11 | H9 | 1.7° | 0.3° |
| H9 | C11 | C10 | H8 | 0.8° | 0.2° |
| H8 | C10 | C9 | H7 | 2.0° | 0.2° |
| H3 | C4 | C5 | H4 | 1.5° | 0.0° |
| H3 | C4 | C3 | H2 | 1.5° | 0.0° |
| H2 | C3 | C2 | H1 | 0.4° | 0.0° |
