SPA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.78Å | 1.73Å | Aromatic |
| S1 | C5 | sing | 1.79Å | 1.72Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.35Å | 1.35Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.51Å | 1.56Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | O1 | doub | 1.21Å | 1.20Å | |
| C7 | O2 | sing | 1.34Å | 1.33Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 90.3° | 98.1° |
| S1 | C2 | C3 | 112.1° | 101.9° |
| S1 | C2 | C6 | 122.9° | 129.0° |
| S1 | C5 | C4 | 113.3° | 101.9° |
| S1 | C5 | H5 | 133.7° | 129.0° |
| C3 | C2 | C6 | 125.0° | 129.0° |
| C2 | C3 | C4 | 111.7° | 119.0° |
| C2 | C3 | H3 | 123.5° | 120.5° |
| C2 | C6 | C7 | 106.0° | 109.5° |
| C2 | C6 | H61 | 113.5° | 109.5° |
| C2 | C6 | H62 | 113.5° | 109.5° |
| C4 | C3 | H3 | 124.8° | 120.5° |
| C3 | C4 | C5 | 112.5° | 119.1° |
| C3 | C4 | H4 | 125.6° | 120.5° |
| C5 | C4 | H4 | 121.9° | 120.5° |
| C4 | C5 | H5 | 113.0° | 129.1° |
| C7 | C6 | H61 | 113.6° | 109.5° |
| C7 | C6 | H62 | 113.6° | 109.5° |
| C6 | C7 | O1 | 128.9° | 120.0° |
| C6 | C7 | O2 | 104.5° | 120.1° |
| H61 | C6 | H62 | 96.9° | 109.4° |
| O1 | C7 | O2 | 125.2° | 119.9° |
| C7 | O2 | HO2 | 104.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | C6 | 179.8° | 179.8° |
| S1 | C2 | C3 | C4 | 1.9° | 0.5° |
| S1 | C2 | C3 | H3 | 178.1° | 179.9° |
| C2 | S1 | C5 | C4 | 2.0° | 0.0° |
| C2 | S1 | C5 | H5 | 178.0° | 179.9° |
| S1 | C2 | C6 | C7 | 100.3° | 90.0° |
| S1 | C2 | C6 | H61 | 24.9° | 150.0° |
| S1 | C2 | C6 | H62 | 134.4° | 30.0° |
| C5 | S1 | C2 | C3 | 0.0° | 0.3° |
| C5 | S1 | C2 | C6 | 179.8° | 180.0° |
| S1 | C5 | C4 | C3 | 3.5° | 0.3° |
| S1 | C5 | C4 | H5 | 180.0° | 179.9° |
| S1 | C5 | C4 | H4 | 176.5° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 3.4° | 0.6° |
| C2 | C3 | C4 | H4 | 176.5° | 179.7° |
| C3 | C2 | C6 | C7 | 79.5° | 89.7° |
| C3 | C2 | C6 | H61 | 155.3° | 30.3° |
| C3 | C2 | C6 | H62 | 45.8° | 150.3° |
| C6 | C2 | C3 | C4 | 178.3° | 179.7° |
| C6 | C2 | C3 | H3 | 1.7° | 0.3° |
| C2 | C6 | C7 | H61 | 125.2° | 120.0° |
| C2 | C6 | C7 | H62 | 125.2° | 120.0° |
| C2 | C6 | H61 | H62 | 119.4° | 120.0° |
| C2 | C6 | C7 | O1 | 39.4° | 0.0° |
| C2 | C6 | C7 | O2 | 153.8° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | H5 | 176.6° | 179.6° |
| H3 | C3 | C4 | C5 | 176.6° | 180.0° |
| H3 | C3 | C4 | H4 | 3.5° | 0.3° |
| H4 | C4 | C5 | H5 | 3.5° | 0.1° |
| C7 | C6 | H61 | H62 | 119.5° | 120.0° |
| C6 | C7 | O1 | O2 | 164.2° | 180.0° |
| C6 | C7 | O2 | HO2 | 180.0° | 180.0° |
| H61 | C6 | C7 | O1 | 164.7° | 120.0° |
| H61 | C6 | C7 | O2 | 28.6° | 60.0° |
| H62 | C6 | C7 | O1 | 85.8° | 120.0° |
| H62 | C6 | C7 | O2 | 80.9° | 60.0° |
| O1 | C7 | O2 | HO2 | 12.7° | 0.0° |
