UJH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | O | sing | 1.43Å | 1.44Å | |
| C6 | C7 | doub | 1.35Å | 1.35Å | |
| C6 | N | sing | 1.36Å | 1.37Å | |
| O | N | sing | 1.42Å | 1.38Å | |
| C7 | C8 | sing | 1.41Å | 1.46Å | |
| N | C4 | sing | 1.38Å | 1.40Å | |
| C8 | O1 | doub | 1.22Å | 1.24Å | |
| C8 | C9 | sing | 1.47Å | 1.48Å | |
| C4 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C1 | doub | 1.37Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | O | N | 110.3° | 114.0° |
| O | C5 | H4 | 109.5° | 109.5° |
| O | C5 | H5 | 109.5° | 109.5° |
| O | C5 | H6 | 109.4° | 109.4° |
| C7 | C6 | N | 119.9° | 122.5° |
| C6 | C7 | C8 | 121.1° | 120.1° |
| C7 | C6 | H7 | 120.1° | 118.7° |
| C6 | C7 | H8 | 119.5° | 120.0° |
| C6 | N | O | 115.9° | 119.2° |
| C6 | N | C4 | 125.2° | 121.6° |
| N | C6 | H7 | 120.1° | 118.8° |
| O | N | C4 | 116.6° | 119.2° |
| C7 | C8 | O1 | 120.5° | 121.1° |
| C7 | C8 | C9 | 116.7° | 117.8° |
| C8 | C7 | H8 | 119.4° | 120.0° |
| N | C4 | C9 | 116.9° | 119.6° |
| N | C4 | C3 | 123.0° | 121.2° |
| O1 | C8 | C9 | 122.3° | 121.1° |
| C8 | C9 | C4 | 120.2° | 118.5° |
| C8 | C9 | C | 121.0° | 121.5° |
| C9 | C4 | C3 | 120.1° | 119.3° |
| C4 | C9 | C | 118.7° | 120.1° |
| C4 | C3 | C2 | 120.0° | 119.7° |
| C4 | C3 | H3 | 120.0° | 120.2° |
| C9 | C | C1 | 120.3° | 119.7° |
| C9 | C | H9 | 119.8° | 120.2° |
| C3 | C2 | C1 | 120.3° | 120.7° |
| C3 | C2 | H2 | 119.9° | 119.7° |
| C2 | C3 | H3 | 120.0° | 120.1° |
| C | C1 | C2 | 120.5° | 120.5° |
| C | C1 | H1 | 119.7° | 119.7° |
| C1 | C | H9 | 119.9° | 120.2° |
| C2 | C1 | H1 | 119.8° | 119.7° |
| C1 | C2 | H2 | 119.8° | 119.6° |
| H4 | C5 | H5 | 109.4° | 109.5° |
| H4 | C5 | H6 | 109.5° | 109.4° |
| H5 | C5 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | O | N | C6 | 85.9° | 90.0° |
| C5 | O | N | C4 | 110.4° | 90.1° |
| O | C5 | H4 | H5 | 120.0° | 120.1° |
| O | C5 | H4 | H6 | 120.0° | 120.0° |
| O | C5 | H5 | H6 | 120.0° | 120.0° |
| C7 | C6 | N | H7 | 180.0° | 179.8° |
| C7 | C6 | N | O | 164.3° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.7° |
| C7 | C6 | N | C4 | 2.3° | 0.0° |
| C6 | C7 | C8 | O1 | 170.3° | 180.0° |
| C6 | C7 | C8 | C9 | 2.4° | 0.5° |
| C6 | N | O | C4 | 163.6° | 180.0° |
| N | C6 | C7 | C8 | 0.6° | 0.3° |
| C6 | N | C4 | C9 | 0.6° | 0.0° |
| C6 | N | C4 | C3 | 178.5° | 179.7° |
| N | C6 | C7 | H8 | 179.4° | 180.0° |
| O | N | C4 | C9 | 162.5° | 180.0° |
| O | N | C4 | C3 | 19.5° | 0.3° |
| N | O | C5 | H4 | 180.0° | 180.0° |
| N | O | C5 | H5 | 60.0° | 59.9° |
| N | O | C5 | H6 | 60.0° | 60.0° |
| O | N | C6 | H7 | 15.7° | 0.2° |
| C7 | C8 | O1 | C9 | 172.3° | 179.5° |
| C7 | C8 | C9 | C4 | 4.0° | 0.5° |
| C7 | C8 | C9 | C | 178.7° | 179.8° |
| C8 | C7 | C6 | H7 | 179.3° | 179.9° |
| N | C4 | C9 | C8 | 2.6° | 0.3° |
| N | C4 | C9 | C3 | 178.0° | 179.7° |
| N | C4 | C9 | C | 180.0° | 180.0° |
| N | C4 | C3 | C2 | 179.2° | 179.7° |
| N | C4 | C3 | H3 | 0.8° | 0.3° |
| C4 | N | C6 | H7 | 177.7° | 179.8° |
| O1 | C8 | C9 | C4 | 168.6° | 180.0° |
| O1 | C8 | C9 | C | 8.8° | 0.3° |
| O1 | C8 | C7 | H8 | 9.7° | 0.3° |
| C8 | C9 | C4 | C | 177.4° | 179.8° |
| C8 | C9 | C4 | C3 | 175.4° | 180.0° |
| C8 | C9 | C | C1 | 176.4° | 179.7° |
| C9 | C8 | C7 | H8 | 177.6° | 179.8° |
| C8 | C9 | C | H9 | 3.6° | 0.3° |
| C9 | C4 | C3 | C2 | 1.3° | 0.0° |
| C4 | C9 | C | C1 | 0.9° | 0.5° |
| C9 | C4 | C3 | H3 | 178.7° | 180.0° |
| C4 | C9 | C | H9 | 179.1° | 180.0° |
| C3 | C4 | C9 | C | 2.0° | 0.3° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C4 | C3 | C2 | H2 | 179.5° | 180.0° |
| C9 | C | C1 | H9 | 180.0° | 179.5° |
| C9 | C | C1 | C2 | 0.9° | 0.5° |
| C9 | C | C1 | H1 | 179.2° | 179.8° |
| C3 | C2 | C1 | C | 1.6° | 0.2° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 178.4° | 180.0° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C | C1 | C2 | H2 | 178.4° | 179.7° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| C2 | C1 | C | H9 | 179.1° | 179.9° |
| H1 | C1 | C2 | H2 | 1.6° | 0.0° |
| H1 | C1 | C | H9 | 0.8° | 0.3° |
| H2 | C2 | C3 | H3 | 0.5° | 0.0° |
| H4 | C5 | H5 | H6 | 120.0° | 119.9° |
| H7 | C6 | C7 | H8 | 0.6° | 0.2° |
