UYR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C2 | sing | 1.70Å | 1.74Å | Aromatic |
| S | C1 | sing | 1.75Å | 1.62Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.34Å | Aromatic |
| C1 | C | doub | 1.33Å | 1.29Å | Aromatic |
| C3 | C | sing | 1.45Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.45Å | |
| N | C6 | trip | 1.14Å | 1.12Å | |
| C4 | C5 | doub | 1.38Å | 1.34Å | |
| C6 | C5 | sing | 1.43Å | 1.39Å | |
| C5 | C7 | sing | 1.47Å | 1.45Å | |
| C7 | O | doub | 1.22Å | 1.20Å | |
| C7 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S | C1 | 93.9° | 92.6° |
| S | C2 | C3 | 109.1° | 110.7° |
| S | C2 | H5 | 125.5° | 124.6° |
| S | C1 | C | 110.7° | 110.7° |
| S | C1 | H3 | 124.6° | 124.7° |
| C2 | C3 | C | 109.7° | 112.9° |
| C2 | C3 | C4 | 128.8° | 123.6° |
| C3 | C2 | H5 | 125.4° | 124.7° |
| C1 | C | C3 | 116.6° | 113.2° |
| C | C1 | H3 | 124.7° | 124.6° |
| C1 | C | H6 | 121.7° | 123.4° |
| C | C3 | C4 | 120.0° | 123.6° |
| C3 | C | H6 | 121.7° | 123.4° |
| C3 | C4 | C5 | 127.7° | 120.0° |
| C3 | C4 | H4 | 116.2° | 120.0° |
| N | C6 | C5 | 174.2° | 180.0° |
| C4 | C5 | C6 | 123.0° | 120.0° |
| C4 | C5 | C7 | 120.9° | 120.0° |
| C5 | C4 | H4 | 116.1° | 120.0° |
| C6 | C5 | C7 | 116.1° | 120.0° |
| C5 | C7 | O | 122.5° | 120.0° |
| C5 | C7 | N1 | 117.6° | 120.0° |
| O | C7 | N1 | 119.9° | 120.0° |
| C7 | N1 | H1 | 120.0° | 120.0° |
| C7 | N1 | H2 | 120.0° | 120.1° |
| H1 | N1 | H2 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C2 | C3 | H5 | 180.0° | 179.6° |
| C2 | S | C1 | C | 1.0° | 0.0° |
| S | C2 | C3 | C | 2.5° | 0.4° |
| S | C2 | C3 | C4 | 163.1° | 180.0° |
| C2 | S | C1 | H3 | 179.0° | 179.7° |
| C1 | S | C2 | C3 | 2.1° | 0.2° |
| S | C1 | C | H3 | 180.0° | 179.7° |
| S | C1 | C | C3 | 0.3° | 0.3° |
| C1 | S | C2 | H5 | 177.9° | 179.8° |
| S | C1 | C | H6 | 179.7° | 179.8° |
| C2 | C3 | C | C1 | 1.9° | 0.4° |
| C2 | C3 | C | C4 | 167.0° | 179.6° |
| C2 | C3 | C4 | C5 | 178.1° | 170.1° |
| C2 | C3 | C4 | H4 | 1.9° | 10.0° |
| C2 | C3 | C | H6 | 178.1° | 179.6° |
| C1 | C | C3 | H6 | 180.0° | 180.0° |
| C1 | C | C3 | C4 | 165.1° | 180.0° |
| C | C3 | C4 | C5 | 17.7° | 9.4° |
| C3 | C | C1 | H3 | 179.7° | 179.9° |
| C | C3 | C4 | H4 | 162.3° | 170.5° |
| C | C3 | C2 | H5 | 177.5° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 6.0° | 9.9° |
| C3 | C4 | C5 | C7 | 176.4° | 170.1° |
| C4 | C3 | C2 | H5 | 17.0° | 0.4° |
| C4 | C3 | C | H6 | 14.9° | 0.1° |
| N | C6 | C5 | C4 | 2.7° | 34.1° |
| N | C6 | C5 | C7 | 179.6° | 145.9° |
| C4 | C5 | C6 | C7 | 177.7° | 180.0° |
| C4 | C5 | C7 | O | 4.9° | 0.0° |
| C4 | C5 | C7 | N1 | 174.9° | 180.0° |
| C6 | C5 | C7 | O | 172.8° | 180.0° |
| C6 | C5 | C7 | N1 | 7.3° | 0.0° |
| C6 | C5 | C4 | H4 | 174.0° | 170.1° |
| C5 | C7 | O | N1 | 179.8° | 180.0° |
| C5 | C7 | N1 | H1 | 179.8° | 180.0° |
| C5 | C7 | N1 | H2 | 0.2° | 0.2° |
| C7 | C5 | C4 | H4 | 3.6° | 9.9° |
| O | C7 | N1 | H1 | 0.0° | 0.1° |
| O | C7 | N1 | H2 | 180.0° | 179.7° |
| C7 | N1 | H1 | H2 | 180.0° | 179.8° |
| H3 | C1 | C | H6 | 0.3° | 0.1° |
