VDD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.39Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | N | doub | 1.32Å | 1.32Å | Aromatic |
| C3 | N | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | S | sing | 1.76Å | 1.76Å | |
| S | C1 | sing | 1.81Å | 1.81Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.51Å | 1.57Å | |
| C2 | O | doub | 1.21Å | 1.23Å | |
| C2 | O1 | sing | 1.34Å | 1.24Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.0° | 118.5° |
| C5 | C6 | C7 | 117.7° | 119.3° |
| C6 | C5 | H4 | 120.0° | 120.7° |
| C5 | C6 | H5 | 121.1° | 120.3° |
| C5 | C4 | C3 | 118.0° | 119.1° |
| C4 | C5 | H4 | 120.0° | 120.8° |
| C5 | C4 | H6 | 121.0° | 120.5° |
| C6 | C7 | N | 124.1° | 120.9° |
| C6 | C7 | H1 | 118.0° | 119.6° |
| C7 | C6 | H5 | 121.2° | 120.4° |
| C4 | C3 | N | 123.1° | 120.6° |
| C4 | C3 | S | 118.4° | 119.7° |
| C3 | C4 | H6 | 121.0° | 120.5° |
| C7 | N | C3 | 117.1° | 121.6° |
| N | C7 | H1 | 118.0° | 119.5° |
| N | C3 | S | 118.5° | 119.7° |
| C3 | S | C1 | 108.7° | 103.0° |
| S | C1 | C | 105.8° | 109.5° |
| S | C1 | C2 | 104.3° | 109.5° |
| S | C1 | H3 | 108.4° | 109.4° |
| C | C1 | C2 | 113.9° | 109.5° |
| C | C1 | H3 | 112.3° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C2 | O | 115.2° | 120.0° |
| C1 | C2 | O1 | 119.3° | 120.0° |
| C2 | C1 | H3 | 111.4° | 109.5° |
| O | C2 | O1 | 125.4° | 120.0° |
| C2 | O1 | H2 | 109.5° | 117.0° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | H9 | 109.4° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.2° |
| C5 | C6 | C7 | N | 1.3° | 0.1° |
| C5 | C6 | C7 | H1 | 178.7° | 179.7° |
| C6 | C5 | C4 | H6 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 1.6° | 0.1° |
| C5 | C4 | C3 | H6 | 180.0° | 179.8° |
| C5 | C4 | C3 | N | 2.6° | 0.4° |
| C5 | C4 | C3 | S | 174.0° | 180.0° |
| C4 | C5 | C6 | H5 | 178.4° | 180.0° |
| C6 | C7 | N | H1 | 180.0° | 179.8° |
| C6 | C7 | N | C3 | 1.0° | 0.2° |
| C7 | C6 | C5 | H4 | 178.4° | 180.0° |
| C4 | C3 | N | C7 | 3.0° | 0.4° |
| C4 | C3 | N | S | 176.7° | 179.6° |
| C4 | C3 | S | C1 | 157.1° | 180.0° |
| C3 | C4 | C5 | H4 | 179.8° | 179.7° |
| C7 | N | C3 | S | 173.7° | 180.0° |
| N | C7 | C6 | H5 | 178.7° | 179.9° |
| N | C3 | S | C1 | 19.7° | 0.4° |
| C3 | N | C7 | H1 | 179.0° | 179.9° |
| N | C3 | C4 | H6 | 177.4° | 179.8° |
| C3 | S | C1 | C | 58.4° | 65.0° |
| C3 | S | C1 | C2 | 178.9° | 175.0° |
| C3 | S | C1 | H3 | 62.3° | 54.9° |
| S | C3 | C4 | H6 | 6.0° | 0.2° |
| S | C1 | C | C2 | 114.0° | 120.0° |
| S | C1 | C | H3 | 118.1° | 120.0° |
| S | C1 | C2 | H3 | 116.7° | 120.0° |
| S | C1 | C2 | O | 95.9° | 20.0° |
| S | C1 | C2 | O1 | 81.5° | 160.0° |
| S | C1 | C | H7 | 180.0° | 60.0° |
| S | C1 | C | H8 | 60.0° | 60.0° |
| S | C1 | C | H9 | 60.0° | 180.0° |
| C | C1 | C2 | H3 | 128.3° | 120.0° |
| C | C1 | C2 | O | 149.2° | 100.0° |
| C | C1 | C2 | O1 | 33.5° | 80.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | O | O1 | 177.1° | 180.0° |
| C1 | C2 | O1 | H2 | 177.0° | 180.0° |
| C2 | C1 | C | H7 | 65.9° | 180.0° |
| C2 | C1 | C | H8 | 174.0° | 60.0° |
| C2 | C1 | C | H9 | 54.0° | 60.0° |
| O | C2 | O1 | H2 | 0.0° | 0.0° |
| O | C2 | C1 | H3 | 20.9° | 140.0° |
| O1 | C2 | C1 | H3 | 161.8° | 40.0° |
| H1 | C7 | C6 | H5 | 1.3° | 0.3° |
| H3 | C1 | C | H7 | 61.9° | 60.0° |
| H3 | C1 | C | H8 | 58.1° | 179.9° |
| H3 | C1 | C | H9 | 178.1° | 60.1° |
| H4 | C5 | C6 | H5 | 1.6° | 0.0° |
| H4 | C5 | C4 | H6 | 0.2° | 0.1° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
