O8U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N | sing | 1.40Å | 1.37Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.37Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| 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) |
| C | O | C1 | 118.9° | 117.0° |
| O | C | H7 | 109.5° | 109.5° |
| O | C | H8 | 109.5° | 109.5° |
| O | C | H9 | 109.5° | 109.5° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C3 | C2 | C1 | 119.8° | 120.0° |
| C2 | C3 | H3 | 119.6° | 120.0° |
| C3 | C2 | H4 | 120.1° | 120.0° |
| C3 | C4 | N | 121.0° | 120.1° |
| C3 | C4 | C5 | 118.4° | 119.9° |
| C4 | C3 | H3 | 119.6° | 120.0° |
| C2 | C1 | C6 | 120.0° | 120.0° |
| C2 | C1 | O | 129.8° | 120.0° |
| C1 | C2 | H4 | 120.1° | 120.0° |
| N | C4 | C5 | 120.5° | 120.0° |
| C4 | N | H1 | 109.5° | 120.0° |
| C4 | N | H2 | 109.5° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C6 | C1 | O | 109.9° | 120.0° |
| C1 | C6 | C5 | 120.0° | 120.0° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| H1 | N | H2 | 109.4° | 120.0° |
| H7 | C | H8 | 109.5° | 109.4° |
| H7 | C | H9 | 109.5° | 109.4° |
| H8 | C | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 42.3° | 180.0° |
| C | O | C1 | C6 | 144.0° | 0.4° |
| O | C | H7 | H8 | 120.0° | 120.0° |
| O | C | H7 | H9 | 120.0° | 120.0° |
| O | C | H8 | H9 | 120.0° | 120.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | N | 172.9° | 180.0° |
| C2 | C3 | C4 | C5 | 3.5° | 0.3° |
| C3 | C2 | C1 | C6 | 3.4° | 0.4° |
| C3 | C2 | C1 | O | 169.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C4 | N | C5 | 176.3° | 179.7° |
| C3 | C4 | C5 | C6 | 3.0° | 0.3° |
| C3 | C4 | N | H1 | 180.0° | 179.7° |
| C3 | C4 | N | H2 | 60.0° | 0.0° |
| C4 | C3 | C2 | H4 | 179.6° | 180.0° |
| C3 | C4 | C5 | H5 | 177.0° | 179.7° |
| C2 | C1 | C6 | O | 174.4° | 179.6° |
| C2 | C1 | C6 | C5 | 3.9° | 0.4° |
| C1 | C2 | C3 | H3 | 179.6° | 179.9° |
| C2 | C1 | C6 | H6 | 176.1° | 179.7° |
| N | C4 | C5 | C6 | 173.5° | 180.0° |
| C4 | N | H1 | H2 | 120.0° | 179.7° |
| N | C4 | C3 | H3 | 7.1° | 0.0° |
| N | C4 | C5 | H5 | 6.6° | 0.0° |
| C4 | C5 | C6 | C1 | 0.7° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | N | H1 | 3.6° | 0.0° |
| C5 | C4 | N | H2 | 123.6° | 179.7° |
| C5 | C4 | C3 | H3 | 176.5° | 179.7° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C1 | C2 | H4 | 176.7° | 179.7° |
| C1 | C6 | C5 | H5 | 179.3° | 180.0° |
| O | C1 | C6 | C5 | 170.5° | 180.0° |
| O | C1 | C2 | H4 | 10.2° | 0.1° |
| O | C1 | C6 | H6 | 9.5° | 0.1° |
| C1 | O | C | H7 | 180.0° | 60.1° |
| C1 | O | C | H8 | 60.0° | 59.9° |
| C1 | O | C | H9 | 60.0° | 180.0° |
| H3 | C3 | C2 | H4 | 0.4° | 0.0° |
| H5 | C5 | C6 | H6 | 0.6° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 119.9° |
