6PC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.48Å | 1.53Å | |
| C1 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C1 | N2 | sing | 1.33Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.44Å | Aromatic |
| C3 | N2 | doub | 1.32Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | O2 | sing | 1.35Å | 1.26Å | |
| C5 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.9° | 119.8° |
| C2 | C1 | N2 | 115.8° | 119.7° |
| C1 | C2 | O1 | 122.2° | 120.0° |
| C1 | C2 | O2 | 119.5° | 120.0° |
| C6 | C1 | N2 | 122.3° | 120.6° |
| C1 | C6 | C5 | 120.5° | 119.1° |
| C1 | C6 | H6 | 119.8° | 120.4° |
| C1 | N2 | C3 | 116.1° | 121.6° |
| C4 | C3 | N2 | 123.4° | 120.9° |
| C4 | C3 | H3 | 118.3° | 119.6° |
| C3 | C4 | C5 | 118.6° | 119.4° |
| C3 | C4 | H4 | 120.7° | 120.3° |
| N2 | C3 | H3 | 118.3° | 119.5° |
| C5 | C4 | H4 | 120.7° | 120.3° |
| C4 | C5 | C6 | 119.1° | 118.5° |
| C4 | C5 | H5 | 120.5° | 120.7° |
| O1 | C2 | O2 | 118.3° | 120.0° |
| C2 | O2 | HO2 | 109.5° | 119.9° |
| C6 | C5 | H5 | 120.5° | 120.8° |
| C5 | C6 | H6 | 119.7° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N2 | 179.4° | 179.7° |
| C2 | C1 | N2 | C3 | 179.7° | 179.7° |
| C1 | C2 | O1 | O2 | 179.0° | 179.9° |
| C2 | C1 | C6 | C5 | 179.6° | 180.0° |
| C2 | C1 | C6 | H6 | 0.4° | 0.0° |
| C1 | C2 | O2 | HO2 | 179.0° | 180.0° |
| C6 | C1 | N2 | C3 | 0.3° | 0.6° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C1 | C2 | O1 | 148.1° | 0.1° |
| C6 | C1 | C2 | O2 | 33.0° | 180.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C1 | N2 | C3 | C4 | 0.2° | 0.6° |
| C1 | N2 | C3 | H3 | 179.9° | 179.7° |
| N2 | C1 | C2 | O1 | 32.5° | 179.8° |
| N2 | C1 | C2 | O2 | 146.5° | 0.3° |
| N2 | C1 | C6 | C5 | 0.2° | 0.3° |
| N2 | C1 | C6 | H6 | 179.8° | 179.7° |
| C4 | C3 | N2 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| N2 | C3 | C4 | C5 | 0.1° | 0.3° |
| N2 | C3 | C4 | H4 | 179.9° | 179.7° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.7° | 180.0° |
| H4 | C4 | C5 | H5 | 0.3° | 0.0° |
| O1 | C2 | O2 | HO2 | 0.0° | 0.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
