CVG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | N | sing | 1.32Å | 1.40Å | Aromatic |
| C1 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| N | N1 | doub | 1.28Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.46Å | Aromatic |
| C2 | O | sing | 1.36Å | 1.41Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| O | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 120.1° | 120.0° |
| C | C1 | C4 | 119.1° | 120.0° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.4° | 109.5° |
| N | C1 | C4 | 120.9° | 119.9° |
| C1 | N | N1 | 119.4° | 122.3° |
| C1 | C4 | C3 | 119.5° | 118.1° |
| C1 | C4 | H5 | 120.3° | 121.0° |
| N | N1 | C2 | 120.8° | 122.1° |
| C4 | C3 | C2 | 120.3° | 117.9° |
| C3 | C4 | H5 | 120.3° | 120.9° |
| C4 | C3 | H4 | 119.8° | 121.1° |
| N1 | C2 | C3 | 119.1° | 119.7° |
| N1 | C2 | O | 117.7° | 120.1° |
| C3 | C2 | O | 123.2° | 120.2° |
| C2 | C3 | H4 | 119.8° | 121.0° |
| C2 | O | H3 | 109.5° | 114.0° |
| H2 | C | H1 | 109.4° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C4 | 178.8° | 179.4° |
| C | C1 | N | N1 | 179.6° | 180.0° |
| C | C1 | C4 | C3 | 179.0° | 179.4° |
| C | C1 | C4 | H5 | 1.0° | 0.4° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| N | C1 | C4 | C3 | 2.2° | 0.0° |
| C1 | N | N1 | C2 | 0.5° | 0.9° |
| N | C1 | C4 | H5 | 177.8° | 179.8° |
| N | C1 | C | H2 | 0.0° | 90.0° |
| N | C1 | C | H1 | 120.0° | 150.0° |
| N | C1 | C | H | 120.0° | 30.0° |
| C4 | C1 | N | N1 | 0.8° | 0.6° |
| C1 | C4 | C3 | H5 | 180.0° | 179.8° |
| C1 | C4 | C3 | C2 | 2.4° | 0.2° |
| C1 | C4 | C3 | H4 | 177.6° | 179.7° |
| C4 | C1 | C | H2 | 178.8° | 89.4° |
| C4 | C1 | C | H1 | 58.8° | 30.6° |
| C4 | C1 | C | H | 61.2° | 150.6° |
| N | N1 | C2 | C3 | 0.3° | 0.6° |
| N | N1 | C2 | O | 178.5° | 179.3° |
| C4 | C3 | C2 | N1 | 1.2° | 0.1° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | O | 179.8° | 179.9° |
| N1 | C2 | C3 | O | 178.7° | 180.0° |
| N1 | C2 | C3 | H4 | 178.8° | 180.0° |
| N1 | C2 | O | H3 | 0.0° | 90.0° |
| C2 | C3 | C4 | H5 | 177.6° | 180.0° |
| C3 | C2 | O | H3 | 178.7° | 89.9° |
| O | C2 | C3 | H4 | 0.2° | 0.0° |
| H5 | C4 | C3 | H4 | 2.4° | 0.1° |
| H2 | C | H1 | H | 120.0° | 120.0° |
