6T4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C2 | doub | 1.21Å | 1.23Å | |
| S | C5 | sing | 1.76Å | 1.74Å | Aromatic |
| S | C3 | sing | 1.71Å | 1.74Å | Aromatic |
| C5 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | N | sing | 1.35Å | 1.37Å | |
| C4 | C6 | sing | 1.51Å | 1.51Å | |
| C4 | N1 | sing | 1.32Å | 1.39Å | Aromatic |
| C3 | N | sing | 1.39Å | 1.39Å | |
| C3 | N1 | doub | 1.30Å | 1.31Å | Aromatic |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| N | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C2 | C1 | 122.7° | 120.0° |
| O | C2 | N | 122.7° | 120.0° |
| C5 | S | C3 | 88.2° | 90.3° |
| S | C5 | C4 | 111.5° | 108.1° |
| S | C5 | H6 | 124.3° | 125.9° |
| S | C3 | N | 123.9° | 125.0° |
| S | C3 | N1 | 115.5° | 110.1° |
| C5 | C4 | C6 | 126.3° | 122.7° |
| C5 | C4 | N1 | 114.0° | 114.6° |
| C4 | C5 | H6 | 124.3° | 126.0° |
| C1 | C2 | N | 114.5° | 120.0° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C2 | N | C3 | 123.8° | 120.0° |
| C2 | N | H5 | 118.1° | 120.0° |
| C6 | C4 | N1 | 119.7° | 122.7° |
| C4 | C6 | H7 | 109.5° | 109.5° |
| C4 | C6 | H9 | 109.5° | 109.4° |
| C4 | C6 | H8 | 109.5° | 109.5° |
| C4 | N1 | C3 | 110.8° | 116.9° |
| N | C3 | N1 | 120.6° | 124.9° |
| C3 | N | H5 | 118.1° | 120.0° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H4 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H7 | C6 | H9 | 109.5° | 109.4° |
| H7 | C6 | H8 | 109.4° | 109.5° |
| H9 | C6 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C2 | C1 | N | 179.8° | 179.9° |
| O | C2 | N | C3 | 1.2° | 0.1° |
| O | C2 | C1 | H4 | 0.0° | 179.9° |
| O | C2 | C1 | H3 | 120.0° | 59.9° |
| O | C2 | C1 | H1 | 120.0° | 60.0° |
| O | C2 | N | H5 | 178.8° | 180.0° |
| S | C5 | C4 | H6 | 180.0° | 179.8° |
| S | C5 | C4 | C6 | 176.3° | 179.8° |
| S | C5 | C4 | N1 | 1.8° | 0.1° |
| C5 | S | C3 | N | 178.8° | 180.0° |
| C5 | S | C3 | N1 | 0.8° | 0.2° |
| C3 | S | C5 | C4 | 1.4° | 0.2° |
| S | C3 | N | C2 | 5.2° | 0.3° |
| S | C3 | N1 | C4 | 0.1° | 0.2° |
| S | C3 | N | N1 | 179.6° | 179.7° |
| C3 | S | C5 | H6 | 178.6° | 180.0° |
| S | C3 | N | H5 | 174.8° | 179.7° |
| C5 | C4 | C6 | N1 | 178.1° | 180.0° |
| C5 | C4 | N1 | C3 | 1.2° | 0.0° |
| C5 | C4 | C6 | H7 | 178.1° | 90.0° |
| C5 | C4 | C6 | H9 | 58.1° | 29.9° |
| C5 | C4 | C6 | H8 | 61.9° | 149.9° |
| C1 | C2 | N | C3 | 178.6° | 180.0° |
| C2 | C1 | H4 | H3 | 120.0° | 120.0° |
| C2 | C1 | H4 | H1 | 120.0° | 120.1° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | N | H5 | 1.4° | 0.0° |
| C2 | N | C3 | H5 | 180.0° | 179.9° |
| C2 | N | C3 | N1 | 175.3° | 180.0° |
| N | C2 | C1 | H4 | 179.8° | 0.0° |
| N | C2 | C1 | H3 | 59.7° | 120.0° |
| N | C2 | C1 | H1 | 60.3° | 120.1° |
| C6 | C4 | N1 | C3 | 177.1° | 180.0° |
| C6 | C4 | C5 | H6 | 3.6° | 0.0° |
| C4 | C6 | H7 | H9 | 120.0° | 120.0° |
| C4 | C6 | H7 | H8 | 120.0° | 120.0° |
| C4 | C6 | H9 | H8 | 120.0° | 120.0° |
| C4 | N1 | C3 | N | 179.7° | 179.9° |
| N1 | C4 | C5 | H6 | 178.2° | 179.9° |
| N1 | C4 | C6 | H7 | 0.0° | 90.0° |
| N1 | C4 | C6 | H9 | 120.0° | 150.0° |
| N1 | C4 | C6 | H8 | 120.0° | 30.1° |
| N1 | C3 | N | H5 | 4.8° | 0.0° |
| H4 | C1 | H3 | H1 | 120.0° | 120.0° |
| H7 | C6 | H9 | H8 | 120.0° | 120.0° |
