TJV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C6 | doub | 1.71Å | 1.61Å | |
| C | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.47Å | 1.49Å | |
| C6 | N | sing | 1.35Å | 1.31Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C7 | sing | 1.44Å | 1.43Å | |
| C3 | O | sing | 1.37Å | 1.38Å | |
| C7 | O | sing | 1.44Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C6 | C5 | 121.6° | 120.0° |
| S | C6 | N | 122.0° | 120.0° |
| C1 | C | C5 | 120.9° | 120.0° |
| C | C1 | C2 | 118.0° | 120.2° |
| C1 | C | H5 | 119.5° | 120.0° |
| C | C1 | H6 | 121.0° | 119.9° |
| C | C5 | C6 | 121.3° | 120.1° |
| C | C5 | C4 | 120.0° | 119.8° |
| C5 | C | H5 | 119.6° | 120.0° |
| C1 | C2 | O1 | 128.8° | 131.3° |
| C1 | C2 | C3 | 121.2° | 120.1° |
| C2 | C1 | H6 | 121.0° | 119.9° |
| C5 | C6 | N | 116.4° | 120.0° |
| C6 | C5 | C4 | 118.6° | 120.1° |
| C6 | N | H3 | 120.0° | 120.0° |
| C6 | N | H4 | 120.0° | 120.0° |
| C5 | C4 | C3 | 118.5° | 119.9° |
| C5 | C4 | H1 | 120.7° | 120.0° |
| O1 | C2 | C3 | 110.0° | 108.6° |
| C2 | O1 | C7 | 105.6° | 105.5° |
| C2 | C3 | C4 | 121.4° | 120.0° |
| C2 | C3 | O | 110.2° | 108.6° |
| C4 | C3 | O | 128.4° | 131.4° |
| C3 | C4 | H1 | 120.8° | 120.1° |
| O1 | C7 | O | 108.5° | 103.8° |
| O1 | C7 | H2 | 109.7° | 110.5° |
| O1 | C7 | H8 | 109.7° | 110.7° |
| C3 | O | C7 | 105.7° | 105.5° |
| O | C7 | H2 | 109.7° | 110.6° |
| O | C7 | H8 | 109.7° | 110.6° |
| H2 | C7 | H8 | 109.5° | 110.5° |
| H3 | N | H4 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C6 | C5 | C | 11.5° | 144.9° |
| S | C6 | C5 | N | 179.0° | 180.0° |
| S | C6 | C5 | C4 | 165.7° | 35.0° |
| S | C6 | N | H3 | 0.0° | 180.0° |
| S | C6 | N | H4 | 180.0° | 0.0° |
| C1 | C | C5 | H5 | 180.0° | 180.0° |
| C | C1 | C2 | H6 | 180.0° | 179.7° |
| C1 | C | C5 | C6 | 175.9° | 180.0° |
| C1 | C | C5 | C4 | 1.2° | 0.0° |
| C | C1 | C2 | O1 | 178.3° | 179.9° |
| C | C1 | C2 | C3 | 1.0° | 0.6° |
| C5 | C | C1 | C2 | 0.1° | 0.3° |
| C | C5 | C6 | C4 | 177.1° | 180.0° |
| C | C5 | C6 | N | 169.5° | 35.0° |
| C | C5 | C4 | C3 | 1.6° | 0.0° |
| C | C5 | C4 | H1 | 178.3° | 179.7° |
| C5 | C | C1 | H6 | 179.9° | 180.0° |
| C1 | C2 | O1 | C3 | 179.3° | 179.4° |
| C1 | C2 | C3 | C4 | 0.5° | 0.6° |
| C1 | C2 | O1 | C7 | 179.9° | 163.3° |
| C1 | C2 | C3 | O | 179.9° | 179.5° |
| C2 | C1 | C | H5 | 179.8° | 179.7° |
| C6 | C5 | C4 | C3 | 175.5° | 180.0° |
| C6 | C5 | C4 | H1 | 4.5° | 0.2° |
| C5 | C6 | N | H3 | 179.0° | 0.0° |
| C5 | C6 | N | H4 | 0.9° | 179.9° |
| C6 | C5 | C | H5 | 4.1° | 0.0° |
| N | C6 | C5 | C4 | 13.4° | 145.0° |
| C6 | N | H3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.3° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | O | 178.4° | 179.8° |
| C4 | C5 | C | H5 | 178.8° | 180.0° |
| O1 | C2 | C3 | C4 | 178.9° | 180.0° |
| O1 | C2 | C3 | O | 0.5° | 0.0° |
| C2 | O1 | C7 | O | 0.8° | 27.2° |
| C2 | O1 | C7 | H2 | 119.0° | 145.8° |
| O1 | C2 | C1 | H6 | 1.7° | 0.4° |
| C2 | O1 | C7 | H8 | 120.6° | 91.4° |
| C2 | C3 | C4 | O | 179.3° | 179.9° |
| C3 | C2 | O1 | C7 | 0.8° | 17.4° |
| C2 | C3 | O | C7 | 0.0° | 17.3° |
| C2 | C3 | C4 | H1 | 179.1° | 180.0° |
| C3 | C2 | C1 | H6 | 179.0° | 179.7° |
| C4 | C3 | O | C7 | 179.3° | 162.6° |
| O1 | C7 | O | C3 | 0.5° | 27.2° |
| O1 | C7 | O | H2 | 119.8° | 118.5° |
| O1 | C7 | O | H8 | 119.9° | 118.7° |
| O1 | C7 | H2 | H8 | 120.5° | 122.8° |
| O | C3 | C4 | H1 | 1.6° | 0.0° |
| C3 | O | C7 | H2 | 119.3° | 145.7° |
| C3 | O | C7 | H8 | 120.4° | 91.5° |
| O | C7 | H2 | H8 | 120.5° | 122.8° |
| H5 | C | C1 | H6 | 0.1° | 0.0° |
