CQJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.53Å | |
| C2 | C1 | sing | 1.39Å | 1.30Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.52Å | Aromatic |
| C1 | C5 | doub | 1.38Å | 1.48Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.33Å | Aromatic |
| C3 | N | sing | 1.32Å | 1.29Å | Aromatic |
| N | C4 | doub | 1.32Å | 1.45Å | Aromatic |
| C4 | O | sing | 1.36Å | 1.35Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| O | H5 | sing | 0.97Å | 0.95Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 120.0° | 120.8° |
| C | C1 | C5 | 106.9° | 120.8° |
| C1 | C | H | 109.5° | 109.4° |
| C1 | C | H1 | 109.4° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C2 | C3 | 103.7° | 119.3° |
| C2 | C1 | C5 | 127.6° | 118.4° |
| C1 | C2 | H3 | 128.1° | 120.3° |
| C2 | C3 | N | 123.8° | 120.8° |
| C2 | C3 | H4 | 118.1° | 119.6° |
| C3 | C2 | H3 | 128.2° | 120.3° |
| C1 | C5 | C4 | 121.2° | 119.1° |
| C1 | C5 | H6 | 119.4° | 120.4° |
| C5 | C4 | N | 111.4° | 120.7° |
| C5 | C4 | O | 125.5° | 119.7° |
| C4 | C5 | H6 | 119.4° | 120.5° |
| C3 | N | C4 | 122.9° | 121.6° |
| N | C3 | H4 | 118.1° | 119.6° |
| N | C4 | O | 122.1° | 119.7° |
| C4 | O | H5 | 109.5° | 114.0° |
| H | C | H1 | 109.5° | 109.5° |
| H | C | H2 | 109.4° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C5 | 150.4° | 180.0° |
| C | C1 | C2 | C3 | 178.7° | 179.8° |
| C | C1 | C5 | C4 | 174.1° | 180.0° |
| C | C1 | C5 | H6 | 5.9° | 0.0° |
| C | C1 | C2 | H3 | 1.3° | 0.0° |
| C1 | C | H | H1 | 120.0° | 119.9° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.8° |
| C2 | C1 | C5 | C4 | 20.6° | 0.0° |
| C1 | C2 | C3 | N | 33.0° | 0.2° |
| C2 | C1 | C5 | H6 | 159.4° | 180.0° |
| C1 | C2 | C3 | H4 | 146.9° | 179.8° |
| C2 | C1 | C | H | 74.1° | 90.0° |
| C2 | C1 | C | H1 | 165.9° | 150.0° |
| C2 | C1 | C | H2 | 45.9° | 30.0° |
| C3 | C2 | C1 | C5 | 28.4° | 0.2° |
| C2 | C3 | N | H4 | 180.0° | 180.0° |
| C2 | C3 | N | C4 | 28.9° | 0.0° |
| C1 | C5 | C4 | H6 | 180.0° | 180.0° |
| C1 | C5 | C4 | N | 8.5° | 0.2° |
| C1 | C5 | C4 | O | 176.7° | 180.0° |
| C5 | C1 | C2 | H3 | 151.6° | 180.0° |
| C5 | C1 | C | H | 81.7° | 90.0° |
| C5 | C1 | C | H1 | 38.3° | 30.0° |
| C5 | C1 | C | H2 | 158.3° | 150.0° |
| C5 | C4 | N | C3 | 14.3° | 0.3° |
| C5 | C4 | N | O | 168.7° | 179.7° |
| C5 | C4 | O | H5 | 167.1° | 90.0° |
| C3 | N | C4 | O | 177.0° | 180.0° |
| N | C3 | C2 | H3 | 147.0° | 180.0° |
| N | C4 | C5 | H6 | 171.5° | 179.7° |
| C4 | N | C3 | H4 | 151.1° | 180.0° |
| N | C4 | O | H5 | 0.0° | 89.7° |
| O | C4 | C5 | H6 | 3.3° | 0.0° |
| H4 | C3 | C2 | H3 | 33.1° | 0.0° |
| H | C | H1 | H2 | 120.0° | 120.0° |
