CQG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N | doub | 1.32Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C4 | sing | 1.39Å | 1.35Å | Aromatic |
| C | O | sing | 1.36Å | 1.40Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O | H | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C2 | C1 | 119.8° | 120.9° |
| C2 | N | C3 | 120.7° | 121.9° |
| N | C2 | H2 | 120.1° | 119.6° |
| C2 | C1 | C | 118.9° | 119.1° |
| C1 | C2 | H2 | 120.1° | 119.6° |
| C2 | C1 | H1 | 120.5° | 120.5° |
| N | C3 | C4 | 119.4° | 120.9° |
| N | C3 | H3 | 120.3° | 119.6° |
| C1 | C | C4 | 121.6° | 118.3° |
| C1 | C | O | 116.8° | 120.8° |
| C | C1 | H1 | 120.5° | 120.4° |
| C3 | C4 | C | 119.6° | 119.1° |
| C3 | C4 | H4 | 120.2° | 120.5° |
| C4 | C3 | H3 | 120.3° | 119.5° |
| C4 | C | O | 121.7° | 120.8° |
| C | C4 | H4 | 120.2° | 120.4° |
| C | O | H | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C2 | C1 | H2 | 180.0° | 179.7° |
| N | C2 | C1 | C | 0.6° | 0.3° |
| C2 | N | C3 | C4 | 0.1° | 0.1° |
| C2 | N | C3 | H3 | 179.9° | 180.0° |
| N | C2 | C1 | H1 | 179.3° | 180.0° |
| C1 | C2 | N | C3 | 0.4° | 0.2° |
| C2 | C1 | C | H1 | 180.0° | 179.7° |
| C2 | C1 | C | C4 | 0.4° | 0.0° |
| C2 | C1 | C | O | 179.8° | 180.0° |
| N | C3 | C4 | H3 | 180.0° | 179.9° |
| N | C3 | C4 | C | 0.4° | 0.3° |
| N | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | N | C2 | H2 | 179.6° | 179.9° |
| C1 | C | C4 | C3 | 0.1° | 0.3° |
| C1 | C | C4 | O | 179.4° | 179.9° |
| C1 | C | C4 | H4 | 179.9° | 180.0° |
| C | C1 | C2 | H2 | 179.4° | 180.0° |
| C1 | C | O | H | 180.0° | 90.0° |
| C3 | C4 | C | H4 | 180.0° | 179.7° |
| C3 | C4 | C | O | 179.3° | 179.7° |
| C | C4 | C3 | H3 | 179.7° | 179.8° |
| C4 | C | C1 | H1 | 179.6° | 179.8° |
| C4 | C | O | H | 0.6° | 90.0° |
| O | C | C4 | H4 | 0.7° | 0.0° |
| O | C | C1 | H1 | 0.2° | 0.3° |
| H4 | C4 | C3 | H3 | 0.3° | 0.1° |
| H2 | C2 | C1 | H1 | 0.7° | 0.3° |
