UUD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C1 | doub | 1.22Å | 1.23Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | N | sing | 1.33Å | 1.37Å | |
| N | C2 | doub | 1.33Å | 1.38Å | |
| C2 | S | sing | 1.72Å | 1.76Å | |
| C2 | N1 | sing | 1.35Å | 1.30Å | |
| S | C8 | sing | 1.77Å | 1.75Å | |
| C8 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.38Å | 1.40Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C1 | C | 122.0° | 120.0° |
| O | C1 | N | 121.1° | 120.0° |
| C | C1 | N | 116.9° | 120.0° |
| C1 | C | HC1 | 109.5° | 109.5° |
| C1 | C | HC2 | 109.5° | 109.5° |
| C1 | C | HC3 | 109.4° | 109.5° |
| C1 | N | C2 | 126.6° | 120.0° |
| N | C2 | S | 124.0° | 126.5° |
| N | C2 | N1 | 118.9° | 126.5° |
| S | C2 | N1 | 117.0° | 107.0° |
| C2 | S | C8 | 88.0° | 95.3° |
| C2 | N1 | C3 | 109.8° | 118.1° |
| C2 | N1 | H1 | 125.1° | 120.9° |
| S | C8 | C3 | 109.9° | 106.1° |
| S | C8 | C7 | 129.1° | 132.6° |
| C3 | C8 | C7 | 121.0° | 121.4° |
| C8 | C3 | N1 | 115.2° | 113.6° |
| C8 | C3 | C4 | 119.2° | 117.8° |
| C8 | C7 | C6 | 119.1° | 119.9° |
| C8 | C7 | H7 | 120.5° | 120.0° |
| N1 | C3 | C4 | 125.6° | 128.6° |
| C3 | N1 | H1 | 125.1° | 121.0° |
| C3 | C4 | C5 | 119.6° | 120.6° |
| C3 | C4 | H4 | 120.2° | 119.7° |
| C7 | C6 | C5 | 120.5° | 119.6° |
| C6 | C7 | H7 | 120.5° | 120.1° |
| C7 | C6 | H6 | 119.8° | 120.2° |
| C6 | C5 | C4 | 120.6° | 120.8° |
| C5 | C6 | H6 | 119.7° | 120.2° |
| C6 | C5 | H5 | 119.7° | 119.6° |
| C5 | C4 | H4 | 120.2° | 119.7° |
| C4 | C5 | H5 | 119.7° | 119.6° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.4° | 109.5° |
| HC2 | C | HC3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C1 | C | N | 179.5° | 179.7° |
| O | C1 | N | C2 | 178.4° | 0.0° |
| O | C1 | C | HC1 | 0.0° | 90.0° |
| O | C1 | C | HC2 | 120.0° | 150.0° |
| O | C1 | C | HC3 | 120.0° | 30.0° |
| C | C1 | N | C2 | 2.0° | 179.7° |
| C1 | C | HC1 | HC2 | 120.0° | 120.0° |
| C1 | C | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C | HC2 | HC3 | 120.0° | 120.0° |
| C1 | N | C2 | S | 16.0° | 0.1° |
| C1 | N | C2 | N1 | 162.2° | 179.7° |
| N | C1 | C | HC1 | 179.5° | 89.7° |
| N | C1 | C | HC2 | 60.5° | 30.3° |
| N | C1 | C | HC3 | 59.6° | 150.2° |
| N | C2 | S | N1 | 178.3° | 179.7° |
| N | C2 | S | C8 | 178.7° | 180.0° |
| N | C2 | N1 | C3 | 178.7° | 179.8° |
| N | C2 | N1 | H1 | 1.3° | 0.0° |
| C2 | S | C8 | C3 | 0.4° | 0.0° |
| C2 | S | C8 | C7 | 179.4° | 180.0° |
| S | C2 | N1 | C3 | 0.3° | 0.5° |
| S | C2 | N1 | H1 | 179.7° | 179.7° |
| N1 | C2 | S | C8 | 0.4° | 0.3° |
| C2 | N1 | C3 | C8 | 0.1° | 0.5° |
| C2 | N1 | C3 | H1 | 180.0° | 179.8° |
| C2 | N1 | C3 | C4 | 179.4° | 179.8° |
| S | C8 | C3 | C7 | 179.9° | 180.0° |
| S | C8 | C3 | N1 | 0.4° | 0.3° |
| S | C8 | C3 | C4 | 179.8° | 180.0° |
| S | C8 | C7 | C6 | 179.6° | 180.0° |
| S | C8 | C7 | H7 | 0.4° | 0.0° |
| C8 | C3 | N1 | C4 | 179.3° | 179.7° |
| C3 | C8 | C7 | C6 | 0.2° | 0.0° |
| C8 | C3 | C4 | C5 | 0.0° | 0.0° |
| C8 | C3 | N1 | H1 | 179.9° | 179.7° |
| C3 | C8 | C7 | H7 | 179.8° | 180.0° |
| C8 | C3 | C4 | H4 | 180.0° | 180.0° |
| C7 | C8 | C3 | N1 | 179.4° | 179.7° |
| C7 | C8 | C3 | C4 | 0.1° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C8 | C7 | C6 | H6 | 179.8° | 180.0° |
| N1 | C3 | C4 | C5 | 179.3° | 179.7° |
| N1 | C3 | C4 | H4 | 0.7° | 0.3° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | N1 | H1 | 0.6° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 179.7° | 180.0° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H7 | C7 | C6 | H6 | 0.3° | 0.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H6 | C6 | C5 | H5 | 0.2° | 0.0° |
