VWD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | C2 | sing | 1.81Å | 1.79Å | |
| S1 | C1 | sing | 1.81Å | 1.75Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 120.2° | 120.0° |
| C8 | C9 | C4 | 120.3° | 120.0° |
| C9 | C8 | H4 | 119.9° | 120.0° |
| C8 | C9 | H12 | 119.9° | 120.0° |
| C8 | C7 | C6 | 120.1° | 120.0° |
| C8 | C7 | H3 | 119.9° | 120.0° |
| C7 | C8 | H4 | 119.9° | 120.0° |
| C9 | C4 | C3 | 120.7° | 120.0° |
| C9 | C4 | C5 | 119.1° | 120.0° |
| C4 | C9 | H12 | 119.9° | 120.0° |
| O2 | S1 | O1 | 118.7° | 119.3° |
| O2 | S1 | C2 | 108.5° | 108.6° |
| O2 | S1 | C1 | 107.4° | 108.5° |
| C7 | C6 | C5 | 120.1° | 120.0° |
| C7 | C6 | H2 | 119.9° | 120.0° |
| C6 | C7 | H3 | 119.9° | 120.0° |
| C3 | C4 | C5 | 120.2° | 119.9° |
| C4 | C3 | O3 | 109.4° | 109.4° |
| C4 | C3 | C2 | 113.6° | 109.5° |
| C4 | C3 | H10 | 108.1° | 109.5° |
| C4 | C5 | C6 | 120.2° | 119.9° |
| C4 | C5 | H1 | 119.9° | 120.1° |
| O3 | C3 | C2 | 108.3° | 109.5° |
| O3 | C3 | H10 | 109.4° | 109.4° |
| C3 | O3 | H11 | 109.5° | 114.0° |
| C3 | C2 | S1 | 113.8° | 109.4° |
| C3 | C2 | H8 | 108.4° | 109.4° |
| C3 | C2 | H9 | 108.4° | 109.5° |
| C2 | C3 | H10 | 107.9° | 109.5° |
| O1 | S1 | C2 | 107.9° | 108.6° |
| O1 | S1 | C1 | 107.8° | 108.6° |
| C2 | S1 | C1 | 106.0° | 101.9° |
| S1 | C2 | H8 | 108.4° | 109.4° |
| S1 | C2 | H9 | 108.4° | 109.5° |
| S1 | C1 | H5 | 109.5° | 109.4° |
| S1 | C1 | H6 | 109.5° | 109.5° |
| S1 | C1 | H7 | 109.5° | 109.5° |
| C6 | C5 | H1 | 119.8° | 120.0° |
| C5 | C6 | H2 | 120.0° | 119.9° |
| H5 | C1 | H6 | 109.4° | 109.4° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H8 | C2 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H4 | 180.0° | 179.4° |
| C8 | C9 | C4 | H12 | 180.0° | 179.5° |
| C9 | C8 | C7 | C6 | 0.3° | 0.3° |
| C8 | C9 | C4 | C3 | 179.5° | 179.7° |
| C8 | C9 | C4 | C5 | 1.9° | 0.5° |
| C9 | C8 | C7 | H3 | 179.7° | 179.8° |
| C7 | C8 | C9 | C4 | 0.9° | 0.6° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.5° | 0.1° |
| C8 | C7 | C6 | H2 | 179.5° | 180.0° |
| C7 | C8 | C9 | H12 | 179.1° | 180.0° |
| C9 | C4 | C3 | C5 | 177.5° | 179.8° |
| C9 | C4 | C3 | O3 | 139.8° | 34.8° |
| C9 | C4 | C3 | C2 | 98.9° | 85.2° |
| C9 | C4 | C5 | C6 | 1.8° | 0.3° |
| C9 | C4 | C5 | H1 | 178.2° | 179.8° |
| C4 | C9 | C8 | H4 | 179.1° | 180.0° |
| C9 | C4 | C3 | H10 | 20.8° | 154.7° |
| O2 | S1 | C2 | C3 | 73.5° | 65.5° |
| O2 | S1 | O1 | C2 | 123.7° | 125.0° |
| O2 | S1 | O1 | C1 | 122.2° | 125.0° |
| O2 | S1 | C2 | C1 | 115.0° | 114.4° |
| O2 | S1 | C1 | H5 | 180.0° | 174.5° |
| O2 | S1 | C1 | H6 | 60.0° | 54.5° |
| O2 | S1 | C1 | H7 | 60.0° | 65.6° |
| O2 | S1 | C2 | H8 | 165.9° | 54.4° |
| O2 | S1 | C2 | H9 | 47.2° | 174.5° |
| C7 | C6 | C5 | C4 | 0.6° | 0.1° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | H1 | 179.4° | 180.0° |
| C6 | C7 | C8 | H4 | 179.7° | 179.8° |
| C4 | C3 | O3 | C2 | 124.4° | 120.0° |
| C4 | C3 | O3 | H10 | 118.3° | 120.0° |
| C4 | C3 | C2 | H10 | 119.9° | 120.1° |
| C4 | C3 | C2 | S1 | 163.7° | 180.0° |
| C3 | C4 | C5 | C6 | 179.3° | 180.0° |
| C3 | C4 | C5 | H1 | 0.7° | 0.0° |
| C4 | C3 | C2 | H8 | 75.6° | 60.1° |
| C4 | C3 | C2 | H9 | 43.1° | 60.0° |
| C4 | C3 | O3 | H11 | 166.1° | 60.0° |
| C3 | C4 | C9 | H12 | 0.5° | 0.2° |
| C5 | C4 | C3 | O3 | 37.7° | 145.0° |
| C5 | C4 | C3 | C2 | 83.6° | 95.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | H2 | 179.5° | 180.0° |
| C5 | C4 | C3 | H10 | 156.7° | 25.1° |
| C5 | C4 | C9 | H12 | 178.1° | 180.0° |
| O3 | C3 | C2 | H10 | 118.3° | 120.0° |
| O3 | C3 | C2 | S1 | 74.4° | 60.0° |
| O3 | C3 | C2 | H8 | 46.2° | 180.0° |
| O3 | C3 | C2 | H9 | 164.9° | 60.0° |
| C3 | C2 | S1 | O1 | 56.3° | 65.6° |
| C3 | C2 | S1 | H8 | 120.7° | 119.9° |
| C3 | C2 | S1 | H9 | 120.6° | 120.0° |
| C3 | C2 | S1 | C1 | 171.5° | 179.9° |
| C3 | C2 | H8 | H9 | 118.0° | 120.0° |
| C2 | C3 | O3 | H11 | 41.7° | 59.9° |
| O1 | S1 | C2 | C1 | 115.2° | 114.5° |
| O1 | S1 | C1 | H5 | 51.1° | 54.5° |
| O1 | S1 | C1 | H6 | 171.1° | 174.4° |
| O1 | S1 | C1 | H7 | 68.9° | 65.5° |
| O1 | S1 | C2 | H8 | 64.4° | 174.5° |
| O1 | S1 | C2 | H9 | 176.9° | 54.5° |
| C2 | S1 | C1 | H5 | 64.2° | 60.0° |
| C2 | S1 | C1 | H6 | 55.8° | 60.0° |
| C2 | S1 | C1 | H7 | 175.8° | 179.9° |
| S1 | C2 | H8 | H9 | 118.0° | 120.0° |
| S1 | C2 | C3 | H10 | 43.8° | 60.0° |
| S1 | C1 | H5 | H6 | 120.0° | 119.9° |
| S1 | C1 | H5 | H7 | 120.0° | 120.0° |
| S1 | C1 | H6 | H7 | 120.0° | 120.1° |
| C1 | S1 | C2 | H8 | 50.8° | 60.0° |
| C1 | S1 | C2 | H9 | 67.8° | 60.0° |
| C5 | C6 | C7 | H3 | 179.5° | 180.0° |
| H1 | C5 | C6 | H2 | 0.5° | 0.1° |
| H2 | C6 | C7 | H3 | 0.5° | 0.1° |
| H3 | C7 | C8 | H4 | 0.3° | 0.3° |
| H4 | C8 | C9 | H12 | 0.9° | 0.6° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H8 | C2 | C3 | H10 | 164.5° | 60.0° |
| H9 | C2 | C3 | H10 | 76.8° | 180.0° |
| H10 | C3 | O3 | H11 | 75.7° | 180.0° |
