D4V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.39Å | 1.44Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C5 | sing | 1.39Å | 1.49Å | Aromatic |
| C4 | N | sing | 1.32Å | 1.44Å | Aromatic |
| C5 | N | doub | 1.32Å | 1.38Å | Aromatic |
| C5 | O | sing | 1.36Å | 1.37Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| O | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 120.3° | 118.5° |
| C2 | C3 | C4 | 120.3° | 119.2° |
| C2 | C3 | H4 | 119.8° | 120.4° |
| C3 | C2 | H3 | 119.8° | 120.7° |
| C2 | C1 | C | 120.5° | 120.4° |
| C2 | C1 | C5 | 119.0° | 119.1° |
| C1 | C2 | H3 | 119.8° | 120.8° |
| C3 | C4 | N | 119.6° | 120.9° |
| C3 | C4 | H5 | 120.2° | 119.5° |
| C4 | C3 | H4 | 119.8° | 120.4° |
| C | C1 | C5 | 120.5° | 120.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C5 | N | 120.8° | 120.6° |
| C1 | C5 | O | 120.7° | 119.7° |
| C4 | N | C5 | 119.9° | 121.7° |
| N | C4 | H5 | 120.2° | 119.6° |
| N | C5 | O | 118.5° | 119.7° |
| C5 | O | H7 | 109.5° | 114.0° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 179.9° | 180.0° |
| C3 | C2 | C1 | C5 | 0.9° | 0.0° |
| C2 | C3 | C4 | N | 0.4° | 0.1° |
| C2 | C3 | C4 | H5 | 179.6° | 179.7° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C | C5 | 179.1° | 180.0° |
| C2 | C1 | C5 | N | 0.5° | 0.0° |
| C2 | C1 | C5 | O | 178.7° | 179.9° |
| C1 | C2 | C3 | H4 | 179.5° | 180.0° |
| C2 | C1 | C | H1 | 89.6° | 90.0° |
| C2 | C1 | C | H2 | 150.5° | 150.0° |
| C2 | C1 | C | H | 30.5° | 30.0° |
| C3 | C4 | N | H5 | 180.0° | 179.8° |
| C3 | C4 | N | C5 | 0.9° | 0.0° |
| C4 | C3 | C2 | H3 | 179.5° | 180.0° |
| C | C1 | C5 | N | 179.6° | 180.0° |
| C | C1 | C5 | O | 0.5° | 0.0° |
| C | C1 | C2 | H3 | 0.0° | 0.1° |
| C1 | C | H1 | H2 | 120.0° | 119.9° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C5 | N | C4 | 0.4° | 0.0° |
| C1 | C5 | N | O | 179.2° | 179.9° |
| C5 | C1 | C2 | H3 | 179.1° | 180.0° |
| C5 | C1 | C | H1 | 89.6° | 90.0° |
| C5 | C1 | C | H2 | 30.4° | 30.0° |
| C5 | C1 | C | H | 150.4° | 150.0° |
| C1 | C5 | O | H7 | 179.1° | 90.0° |
| C4 | N | C5 | O | 179.6° | 179.9° |
| N | C4 | C3 | H4 | 179.6° | 180.0° |
| C5 | N | C4 | H5 | 179.1° | 179.8° |
| N | C5 | O | H7 | 0.0° | 90.0° |
| H5 | C4 | C3 | H4 | 0.4° | 0.3° |
| H4 | C3 | C2 | H3 | 0.4° | 0.0° |
| H1 | C | H2 | H | 120.0° | 120.0° |
