UVS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| N1 | N | sing | 1.26Å | 1.34Å | Aromatic |
| N1 | C3 | doub | 1.30Å | 1.37Å | Aromatic |
| N | C2 | doub | 1.29Å | 1.32Å | Aromatic |
| O | C1 | sing | 1.43Å | 1.44Å | |
| C3 | N2 | sing | 1.39Å | 1.34Å | |
| C3 | S | sing | 1.77Å | 1.74Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | S | sing | 1.77Å | 1.75Å | Aromatic |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 116.4° | 114.0° |
| O | C | H1 | 109.5° | 109.4° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| N | N1 | C3 | 110.8° | 117.6° |
| N1 | N | C2 | 115.8° | 118.0° |
| N1 | C3 | N2 | 121.3° | 126.2° |
| N1 | C3 | S | 114.0° | 107.7° |
| N | C2 | C1 | 123.5° | 126.0° |
| N | C2 | S | 112.7° | 107.9° |
| O | C1 | C2 | 108.7° | 109.5° |
| O | C1 | H4 | 109.7° | 109.5° |
| O | C1 | H5 | 109.7° | 109.5° |
| N2 | C3 | S | 124.7° | 126.1° |
| C3 | N2 | H6 | 109.5° | 119.9° |
| C3 | N2 | H7 | 109.4° | 120.0° |
| C3 | S | C2 | 86.7° | 88.9° |
| C1 | C2 | S | 123.8° | 126.1° |
| C2 | C1 | H4 | 109.6° | 109.5° |
| C2 | C1 | H5 | 109.6° | 109.4° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H6 | N2 | H7 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 64.8° | 179.9° |
| O | C | H1 | H2 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| C | O | C1 | H4 | 55.1° | 60.0° |
| C | O | C1 | H5 | 175.4° | 60.0° |
| N | N1 | C3 | N2 | 179.3° | 180.0° |
| N | N1 | C3 | S | 0.2° | 0.1° |
| N1 | N | C2 | C1 | 176.8° | 179.9° |
| N1 | N | C2 | S | 1.3° | 0.0° |
| C3 | N1 | N | C2 | 1.0° | 0.0° |
| N1 | C3 | N2 | S | 179.0° | 179.9° |
| N1 | C3 | S | C2 | 0.4° | 0.0° |
| N1 | C3 | N2 | H6 | 0.0° | 0.1° |
| N1 | C3 | N2 | H7 | 120.0° | 180.0° |
| N | C2 | C1 | O | 92.1° | 90.0° |
| N | C2 | S | C3 | 0.9° | 0.0° |
| N | C2 | C1 | S | 177.9° | 179.9° |
| N | C2 | C1 | H4 | 27.8° | 30.0° |
| N | C2 | C1 | H5 | 148.0° | 150.0° |
| O | C1 | C2 | H4 | 119.9° | 120.0° |
| O | C1 | C2 | H5 | 119.9° | 120.0° |
| O | C1 | C2 | S | 85.7° | 90.0° |
| C1 | O | C | H1 | 180.0° | 60.0° |
| C1 | O | C | H2 | 60.0° | 180.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| O | C1 | H4 | H5 | 120.4° | 120.1° |
| N2 | C3 | S | C2 | 178.7° | 180.0° |
| C3 | N2 | H6 | H7 | 120.0° | 179.9° |
| C3 | S | C2 | C1 | 177.1° | 180.0° |
| S | C3 | N2 | H6 | 179.0° | 180.0° |
| S | C3 | N2 | H7 | 61.0° | 0.1° |
| C2 | C1 | H4 | H5 | 120.3° | 119.9° |
| S | C2 | C1 | H4 | 154.4° | 150.0° |
| S | C2 | C1 | H5 | 34.1° | 30.0° |
| H1 | C | H2 | H3 | 119.9° | 120.0° |
