069
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | O3 | sing | 1.36Å | 1.35Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.57Å | |
| C1 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C | O | doub | 1.22Å | 1.25Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| N | O2 | sing | 1.42Å | 1.38Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| O2 | HA | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C2 | 117.2° | 119.9° |
| O3 | C3 | C4 | 120.1° | 120.0° |
| C3 | O3 | H3 | 109.5° | 114.0° |
| C2 | C3 | C4 | 122.7° | 120.0° |
| C3 | C2 | C1 | 120.9° | 119.8° |
| C3 | C2 | H2 | 119.5° | 120.1° |
| C3 | C4 | C5 | 117.5° | 120.3° |
| C3 | C4 | H4 | 121.2° | 119.9° |
| C2 | C1 | C | 119.0° | 120.1° |
| C2 | C1 | C6 | 117.7° | 119.8° |
| C1 | C2 | H2 | 119.6° | 120.1° |
| C | C1 | C6 | 123.3° | 120.1° |
| C1 | C | O | 121.4° | 120.0° |
| C1 | C | N | 114.5° | 120.0° |
| C1 | C6 | C5 | 121.2° | 120.0° |
| C1 | C6 | H6 | 119.4° | 120.0° |
| O | C | N | 123.9° | 120.0° |
| C | N | O2 | 122.5° | 120.0° |
| C | N | H | 118.8° | 120.0° |
| O2 | N | H | 118.8° | 120.0° |
| N | O2 | HA | 109.5° | 114.0° |
| C6 | C5 | C4 | 120.1° | 120.2° |
| C5 | C6 | H6 | 119.4° | 120.0° |
| C6 | C5 | H5 | 120.0° | 119.9° |
| C5 | C4 | H4 | 121.2° | 119.8° |
| C4 | C5 | H5 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C2 | C4 | 179.5° | 179.8° |
| O3 | C3 | C2 | C1 | 178.0° | 180.0° |
| O3 | C3 | C4 | C5 | 179.1° | 179.7° |
| O3 | C3 | C2 | H2 | 2.0° | 0.1° |
| O3 | C3 | C4 | H4 | 0.9° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 176.9° | 179.9° |
| C3 | C2 | C1 | C6 | 1.2° | 0.1° |
| C2 | C3 | C4 | C5 | 0.4° | 0.5° |
| C2 | C3 | O3 | H3 | 43.7° | 90.0° |
| C2 | C3 | C4 | H4 | 179.6° | 179.7° |
| C4 | C3 | C2 | C1 | 1.5° | 0.2° |
| C3 | C4 | C5 | C6 | 0.9° | 0.5° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C4 | C3 | O3 | H3 | 136.8° | 90.3° |
| C4 | C3 | C2 | H2 | 178.5° | 179.7° |
| C3 | C4 | C5 | H5 | 179.1° | 179.7° |
| C2 | C1 | C | C6 | 178.1° | 180.0° |
| C2 | C1 | C | O | 2.8° | 0.0° |
| C2 | C1 | C | N | 172.4° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C1 | C | O | N | 174.7° | 180.0° |
| C1 | C | N | O2 | 176.9° | 180.0° |
| C | C1 | C6 | C5 | 178.1° | 180.0° |
| C | C1 | C2 | H2 | 3.1° | 0.0° |
| C | C1 | C6 | H6 | 1.9° | 0.0° |
| C1 | C | N | H | 3.1° | 0.0° |
| C6 | C1 | C | O | 179.2° | 180.0° |
| C6 | C1 | C | N | 5.7° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.1° | 0.2° |
| C6 | C1 | C2 | H2 | 178.8° | 180.0° |
| C1 | C6 | C5 | H5 | 178.9° | 180.0° |
| O | C | N | O2 | 1.9° | 0.0° |
| O | C | N | H | 178.1° | 180.0° |
| C | N | O2 | H | 180.0° | 180.0° |
| C | N | O2 | HA | 136.6° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.8° |
| C6 | C5 | C4 | H4 | 179.1° | 179.7° |
| C4 | C5 | C6 | H6 | 178.9° | 179.7° |
| H4 | C4 | C5 | H5 | 0.8° | 0.0° |
| H6 | C6 | C5 | H5 | 1.0° | 0.0° |
| H | N | O2 | HA | 43.4° | 0.1° |
