UR4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.40Å | |
| O | C1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| N | C2 | sing | 1.35Å | 1.42Å | |
| C3 | N | sing | 1.39Å | 1.39Å | |
| C3 | N1 | doub | 1.30Å | 1.33Å | Aromatic |
| N1 | C4 | sing | 1.33Å | 1.43Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.38Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.72Å | Aromatic |
| S | C3 | sing | 1.76Å | 1.82Å | Aromatic |
| C6 | C4 | sing | 1.48Å | 1.44Å | |
| C6 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 113.6° | 114.0° |
| O | C | H | 109.5° | 109.5° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C1 | C2 | 104.8° | 109.5° |
| O | C1 | H3 | 110.6° | 109.5° |
| O | C1 | H4 | 110.6° | 109.5° |
| C1 | C2 | O1 | 119.7° | 120.0° |
| C1 | C2 | N | 114.6° | 120.0° |
| C2 | C1 | H3 | 110.6° | 109.5° |
| C2 | C1 | H4 | 110.6° | 109.5° |
| O1 | C2 | N | 125.6° | 120.0° |
| C2 | N | C3 | 124.3° | 120.0° |
| C2 | N | H5 | 117.8° | 120.0° |
| N | C3 | N1 | 124.4° | 125.3° |
| N | C3 | S | 120.5° | 125.3° |
| C3 | N | H5 | 117.8° | 120.0° |
| C3 | N1 | C4 | 109.0° | 117.0° |
| N1 | C3 | S | 115.1° | 109.4° |
| N1 | C4 | C5 | 115.7° | 115.4° |
| N1 | C4 | C6 | 118.7° | 122.3° |
| C4 | C5 | S | 112.0° | 108.2° |
| C5 | C4 | C6 | 125.4° | 122.3° |
| C4 | C5 | H6 | 124.0° | 125.9° |
| C5 | S | C3 | 88.1° | 90.0° |
| S | C5 | H6 | 124.0° | 125.9° |
| C4 | C6 | C7 | 120.0° | 120.1° |
| C4 | C6 | C11 | 119.5° | 120.1° |
| C6 | C7 | C8 | 119.5° | 119.8° |
| C7 | C6 | C11 | 120.4° | 119.7° |
| C6 | C7 | H7 | 120.2° | 120.0° |
| C7 | C8 | C9 | 120.5° | 120.2° |
| C8 | C7 | H7 | 120.3° | 120.1° |
| C7 | C8 | H8 | 119.7° | 119.9° |
| C8 | C9 | C10 | 119.9° | 120.3° |
| C9 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | H9 | 120.0° | 119.9° |
| C9 | C10 | C11 | 120.8° | 120.1° |
| C9 | C10 | H10 | 119.6° | 120.0° |
| C10 | C9 | H9 | 120.0° | 119.9° |
| C10 | C11 | C6 | 118.8° | 119.9° |
| C11 | C10 | H10 | 119.6° | 119.9° |
| C10 | C11 | H11 | 120.6° | 120.0° |
| C6 | C11 | H11 | 120.6° | 120.1° |
| H | C | H2 | 109.5° | 109.5° |
| H | C | H1 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 65.8° | 180.0° |
| O | C | H | H2 | 120.0° | 120.0° |
| O | C | H | H1 | 120.0° | 120.0° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| C | O | C1 | H3 | 175.0° | 60.0° |
| C | O | C1 | H4 | 53.5° | 60.0° |
| O | C1 | C2 | H3 | 119.2° | 120.0° |
| O | C1 | C2 | H4 | 119.2° | 120.0° |
| O | C1 | C2 | O1 | 50.8° | 0.0° |
| O | C1 | C2 | N | 125.9° | 180.0° |
| C1 | O | C | H | 180.0° | 60.0° |
| C1 | O | C | H2 | 60.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 180.0° |
| O | C1 | H3 | H4 | 122.2° | 120.0° |
| C1 | C2 | O1 | N | 176.4° | 180.0° |
| C1 | C2 | N | C3 | 179.4° | 180.0° |
| C1 | C2 | N | H5 | 0.6° | 0.0° |
| C2 | C1 | H3 | H4 | 122.2° | 120.0° |
| O1 | C2 | N | C3 | 4.1° | 0.0° |
| O1 | C2 | N | H5 | 175.9° | 180.0° |
| O1 | C2 | C1 | H3 | 68.4° | 120.0° |
| O1 | C2 | C1 | H4 | 170.0° | 120.0° |
| C2 | N | C3 | H5 | 180.0° | 180.0° |
| C2 | N | C3 | N1 | 178.7° | 180.0° |
| C2 | N | C3 | S | 3.4° | 0.0° |
| N | C2 | C1 | H3 | 114.8° | 60.0° |
| N | C2 | C1 | H4 | 6.7° | 60.0° |
| N | C3 | N1 | S | 177.9° | 180.0° |
| N | C3 | N1 | C4 | 178.0° | 180.0° |
| N | C3 | S | C5 | 177.7° | 179.9° |
| C3 | N1 | C4 | C5 | 0.6° | 0.0° |
| N1 | C3 | S | C5 | 0.3° | 0.0° |
| C3 | N1 | C4 | C6 | 175.1° | 180.0° |
| N1 | C3 | N | H5 | 1.2° | 0.0° |
| N1 | C4 | C5 | C6 | 175.4° | 180.0° |
| N1 | C4 | C5 | S | 0.9° | 0.0° |
| C4 | N1 | C3 | S | 0.1° | 0.0° |
| N1 | C4 | C6 | C7 | 146.8° | 0.0° |
| N1 | C4 | C6 | C11 | 36.5° | 179.8° |
| N1 | C4 | C5 | H6 | 179.1° | 180.0° |
| C4 | C5 | S | H6 | 180.0° | 180.0° |
| C4 | C5 | S | C3 | 0.6° | 0.0° |
| C5 | C4 | C6 | C7 | 38.0° | 180.0° |
| C5 | C4 | C6 | C11 | 138.8° | 0.2° |
| S | C5 | C4 | C6 | 174.5° | 180.0° |
| C3 | S | C5 | H6 | 179.4° | 180.0° |
| S | C3 | N | H5 | 176.6° | 180.0° |
| C4 | C6 | C7 | C11 | 176.7° | 179.8° |
| C4 | C6 | C7 | C8 | 175.6° | 180.0° |
| C4 | C6 | C11 | C10 | 175.8° | 180.0° |
| C6 | C4 | C5 | H6 | 5.5° | 0.0° |
| C4 | C6 | C7 | H7 | 4.3° | 0.0° |
| C4 | C6 | C11 | H11 | 4.2° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.5° | 0.0° |
| C7 | C6 | C11 | C10 | 0.9° | 0.2° |
| C6 | C7 | C8 | H8 | 179.5° | 180.0° |
| C7 | C6 | C11 | H11 | 179.1° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.2° |
| C8 | C7 | C6 | C11 | 1.1° | 0.3° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.4° | 0.3° |
| C9 | C8 | C7 | H7 | 179.5° | 180.0° |
| C8 | C9 | C10 | H10 | 179.6° | 179.8° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 0.2° | 0.0° |
| C10 | C9 | C8 | H8 | 179.7° | 179.7° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C11 | C6 | H11 | 180.0° | 179.9° |
| C11 | C10 | C9 | H9 | 179.6° | 179.9° |
| C11 | C6 | C7 | H7 | 178.9° | 179.8° |
| C6 | C11 | C10 | H10 | 179.8° | 180.0° |
| H7 | C7 | C8 | H8 | 0.4° | 0.1° |
| H8 | C8 | C9 | H9 | 0.3° | 0.1° |
| H10 | C10 | C11 | H11 | 0.2° | 0.1° |
| H10 | C10 | C9 | H9 | 0.4° | 0.0° |
| H | C | H2 | H1 | 120.0° | 120.0° |
