UR1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| F | C3 | sing | 1.35Å | 1.35Å | |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.70Å | |
| O | S | doub | 1.42Å | 1.41Å | |
| S | O1 | doub | 1.42Å | 1.40Å | |
| N | S | sing | 1.66Å | 1.63Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 120.4° | 120.0° |
| C | C1 | C6 | 119.5° | 120.0° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C2 | C3 | 118.9° | 120.0° |
| C2 | C1 | C6 | 120.2° | 120.0° |
| C1 | C2 | H3 | 120.5° | 120.0° |
| C2 | C3 | F | 119.6° | 120.0° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C3 | C2 | H3 | 120.5° | 120.0° |
| F | C3 | C4 | 119.1° | 120.0° |
| C3 | C4 | C5 | 119.5° | 120.0° |
| C3 | C4 | H4 | 120.2° | 120.1° |
| C4 | C5 | C6 | 118.4° | 120.0° |
| C4 | C5 | S | 119.9° | 120.0° |
| C5 | C4 | H4 | 120.3° | 120.0° |
| C5 | C6 | C1 | 121.8° | 120.1° |
| C6 | C5 | S | 121.7° | 120.0° |
| C5 | C6 | H5 | 119.1° | 120.0° |
| C1 | C6 | H5 | 119.1° | 120.0° |
| C5 | S | O | 107.2° | 106.4° |
| C5 | S | O1 | 107.0° | 106.4° |
| C5 | S | N | 107.2° | 107.2° |
| O | S | O1 | 120.8° | 123.2° |
| O | S | N | 107.0° | 106.4° |
| O1 | S | N | 106.9° | 106.4° |
| S | N | H7 | 109.5° | 120.0° |
| S | N | H6 | 109.5° | 120.0° |
| H7 | N | H6 | 109.5° | 120.0° |
| H2 | C | H1 | 109.4° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C6 | 179.2° | 180.0° |
| C | C1 | C2 | C3 | 179.5° | 179.8° |
| C | C1 | C6 | C5 | 178.6° | 180.0° |
| C | C1 | C6 | H5 | 1.4° | 0.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C | C1 | C2 | H3 | 0.5° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.8° |
| C1 | C2 | C3 | F | 178.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.6° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C2 | C1 | C6 | H5 | 179.4° | 180.0° |
| C2 | C1 | C | H2 | 90.4° | 90.0° |
| C2 | C1 | C | H1 | 149.6° | 150.0° |
| C2 | C1 | C | H | 29.6° | 30.0° |
| C2 | C3 | F | C4 | 179.2° | 179.4° |
| C2 | C3 | C4 | C5 | 0.2° | 0.6° |
| C3 | C2 | C1 | C6 | 0.2° | 0.3° |
| C2 | C3 | C4 | H4 | 179.7° | 179.7° |
| F | C3 | C4 | C5 | 179.4° | 180.0° |
| F | C3 | C4 | H4 | 0.6° | 0.3° |
| F | C3 | C2 | H3 | 1.2° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.1° | 0.3° |
| C3 | C4 | C5 | S | 178.5° | 179.7° |
| C4 | C3 | C2 | H3 | 179.6° | 179.7° |
| C4 | C5 | C6 | S | 179.5° | 180.0° |
| C4 | C5 | C6 | C1 | 1.3° | 0.0° |
| C4 | C5 | S | O | 56.7° | 156.5° |
| C4 | C5 | S | O1 | 172.4° | 23.5° |
| C4 | C5 | S | N | 57.9° | 90.0° |
| C4 | C5 | C6 | H5 | 178.7° | 180.0° |
| C5 | C6 | C1 | H5 | 180.0° | 180.0° |
| C6 | C5 | S | O | 123.8° | 23.5° |
| C6 | C5 | S | O1 | 7.2° | 156.5° |
| C6 | C5 | S | N | 121.6° | 90.0° |
| C6 | C5 | C4 | H4 | 178.9° | 180.0° |
| C1 | C6 | C5 | S | 178.2° | 180.0° |
| C6 | C1 | C | H2 | 90.4° | 90.0° |
| C6 | C1 | C | H1 | 29.6° | 30.0° |
| C6 | C1 | C | H | 149.6° | 150.0° |
| C6 | C1 | C2 | H3 | 179.8° | 180.0° |
| C5 | S | O | O1 | 122.7° | 122.9° |
| C5 | S | O | N | 114.8° | 114.1° |
| C5 | S | O1 | N | 114.6° | 114.1° |
| S | C5 | C4 | H4 | 1.6° | 0.0° |
| S | C5 | C6 | H5 | 1.7° | 0.0° |
| C5 | S | N | H7 | 180.0° | 0.0° |
| C5 | S | N | H6 | 60.0° | 179.9° |
| O | S | O1 | N | 122.6° | 123.0° |
| O | S | N | H7 | 65.3° | 113.5° |
| O | S | N | H6 | 54.8° | 66.4° |
| O1 | S | N | H7 | 65.5° | 113.5° |
| O1 | S | N | H6 | 174.5° | 66.5° |
| S | N | H7 | H6 | 120.0° | 179.9° |
| H2 | C | H1 | H | 120.0° | 120.1° |
