UYY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.22Å | 1.23Å | |
| C7 | N | sing | 1.35Å | 1.35Å | |
| C7 | C6 | sing | 1.47Å | 1.45Å | |
| C | O | sing | 1.43Å | 1.39Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.34Å | |
| C1 | C2 | doub | 1.39Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | N | 122.3° | 120.0° |
| O1 | C7 | C6 | 120.4° | 120.0° |
| N | C7 | C6 | 117.3° | 120.0° |
| C7 | N | H5 | 120.0° | 120.0° |
| C7 | N | H6 | 120.0° | 120.0° |
| C7 | C6 | C5 | 114.3° | 120.2° |
| C7 | C6 | C1 | 126.8° | 120.2° |
| C | O | C1 | 106.6° | 117.0° |
| O | C | H7 | 109.5° | 109.5° |
| O | C | H8 | 109.5° | 109.5° |
| O | C | H9 | 109.5° | 109.5° |
| C6 | C5 | C4 | 119.0° | 119.9° |
| C5 | C6 | C1 | 118.9° | 119.6° |
| C6 | C5 | H1 | 120.5° | 120.0° |
| C5 | C4 | C3 | 120.4° | 120.3° |
| C4 | C5 | H1 | 120.5° | 120.0° |
| C5 | C4 | H2 | 119.8° | 119.9° |
| C6 | C1 | O | 119.7° | 120.1° |
| C6 | C1 | C2 | 122.7° | 119.7° |
| C4 | C3 | C2 | 122.1° | 120.4° |
| C3 | C4 | H2 | 119.8° | 119.9° |
| C4 | C3 | H3 | 119.0° | 119.8° |
| O | C1 | C2 | 117.5° | 120.2° |
| C1 | C2 | C3 | 117.0° | 120.1° |
| C1 | C2 | H4 | 121.5° | 120.0° |
| C2 | C3 | H3 | 119.0° | 119.8° |
| C3 | C2 | H4 | 121.5° | 119.9° |
| H5 | N | H6 | 120.0° | 120.0° |
| H7 | C | H8 | 109.4° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | N | C6 | 179.3° | 179.7° |
| O1 | C7 | C6 | C5 | 0.4° | 179.7° |
| O1 | C7 | C6 | C1 | 176.0° | 0.3° |
| O1 | C7 | N | H5 | 0.0° | 179.7° |
| O1 | C7 | N | H6 | 180.0° | 0.3° |
| N | C7 | C6 | C5 | 179.7° | 0.0° |
| N | C7 | C6 | C1 | 3.4° | 180.0° |
| C7 | N | H5 | H6 | 179.9° | 180.0° |
| C7 | C6 | C5 | C1 | 176.7° | 180.0° |
| C7 | C6 | C5 | C4 | 174.1° | 180.0° |
| C7 | C6 | C1 | O | 10.8° | 0.0° |
| C7 | C6 | C1 | C2 | 173.6° | 179.8° |
| C7 | C6 | C5 | H1 | 5.9° | 0.0° |
| C6 | C7 | N | H5 | 179.4° | 0.0° |
| C6 | C7 | N | H6 | 0.7° | 180.0° |
| C | O | C1 | C6 | 90.1° | 179.7° |
| C | O | C1 | C2 | 85.7° | 0.0° |
| O | C | H7 | H8 | 120.0° | 120.0° |
| O | C | H7 | H9 | 120.0° | 120.0° |
| O | C | H8 | H9 | 120.0° | 120.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.0° | 0.2° |
| C5 | C6 | C1 | O | 173.0° | 180.0° |
| C5 | C6 | C1 | C2 | 2.5° | 0.2° |
| C6 | C5 | C4 | H2 | 179.0° | 179.9° |
| C4 | C5 | C6 | C1 | 2.6° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.7° | 0.2° |
| C5 | C4 | C3 | H3 | 179.3° | 180.0° |
| C6 | C1 | O | C2 | 175.7° | 179.8° |
| C6 | C1 | C2 | C3 | 0.8° | 0.2° |
| C1 | C6 | C5 | H1 | 177.4° | 180.0° |
| C6 | C1 | C2 | H4 | 179.2° | 179.7° |
| C4 | C3 | C2 | C1 | 0.8° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | H1 | 179.0° | 179.8° |
| C4 | C3 | C2 | H4 | 179.2° | 180.0° |
| O | C1 | C2 | C3 | 174.8° | 180.0° |
| O | C1 | C2 | H4 | 5.2° | 0.0° |
| C1 | O | C | H7 | 180.0° | 60.0° |
| C1 | O | C | H8 | 60.0° | 60.0° |
| C1 | O | C | H9 | 60.0° | 180.0° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 179.2° | 179.7° |
| C2 | C3 | C4 | H2 | 179.2° | 179.9° |
| H1 | C5 | C4 | H2 | 1.0° | 0.0° |
| H2 | C4 | C3 | H3 | 0.7° | 0.2° |
| H3 | C3 | C2 | H4 | 0.8° | 0.3° |
| H7 | C | H8 | H9 | 119.9° | 120.0° |
