PKN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | N | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.35Å | 1.37Å | Aromatic |
| N | C4 | sing | 1.35Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.43Å | Aromatic |
| C4 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.47Å | 1.50Å | |
| O | C | doub | 1.22Å | 1.31Å | |
| C | O1 | sing | 1.35Å | 1.23Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C3 | C2 | 109.3° | 109.1° |
| C3 | N | C4 | 107.9° | 110.4° |
| C3 | N | H1 | 126.0° | 124.8° |
| N | C3 | H3 | 125.4° | 125.5° |
| C3 | C2 | C1 | 107.2° | 106.3° |
| C3 | C2 | H2 | 126.4° | 126.8° |
| C2 | C3 | H3 | 125.4° | 125.4° |
| N | C4 | C1 | 109.5° | 108.2° |
| C4 | N | H1 | 126.0° | 124.8° |
| N | C4 | H4 | 125.2° | 125.9° |
| C2 | C1 | C4 | 106.0° | 106.0° |
| C2 | C1 | C | 127.5° | 127.0° |
| C1 | C2 | H2 | 126.4° | 126.8° |
| C4 | C1 | C | 126.5° | 127.0° |
| C1 | C4 | H4 | 125.2° | 125.9° |
| C1 | C | O | 114.7° | 120.0° |
| C1 | C | O1 | 122.1° | 120.0° |
| O | C | O1 | 123.3° | 120.0° |
| C | O1 | H5 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H3 | 180.0° | 179.9° |
| C3 | N | C4 | H1 | 180.0° | 179.8° |
| N | C3 | C2 | C1 | 0.3° | 0.2° |
| C3 | N | C4 | C1 | 0.0° | 0.3° |
| N | C3 | C2 | H2 | 179.7° | 179.7° |
| C3 | N | C4 | H4 | 180.0° | 179.7° |
| C2 | C3 | N | C4 | 0.2° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C4 | 0.3° | 0.4° |
| C3 | C2 | C1 | C | 177.9° | 180.0° |
| C2 | C3 | N | H1 | 179.8° | 179.8° |
| N | C4 | C1 | C2 | 0.2° | 0.4° |
| N | C4 | C1 | H4 | 180.0° | 180.0° |
| N | C4 | C1 | C | 178.0° | 180.0° |
| C4 | N | C3 | H3 | 179.8° | 179.9° |
| C2 | C1 | C4 | C | 178.3° | 179.6° |
| C2 | C1 | C | O | 20.8° | 0.0° |
| C2 | C1 | C | O1 | 158.7° | 180.0° |
| C1 | C2 | C3 | H3 | 179.7° | 179.7° |
| C2 | C1 | C4 | H4 | 179.8° | 179.6° |
| C4 | C1 | C | O | 161.3° | 179.5° |
| C4 | C1 | C | O1 | 19.2° | 0.5° |
| C1 | C4 | N | H1 | 180.0° | 179.9° |
| C4 | C1 | C2 | H2 | 179.7° | 179.5° |
| C1 | C | O | O1 | 179.5° | 180.0° |
| C | C1 | C2 | H2 | 2.1° | 0.1° |
| C | C1 | C4 | H4 | 1.9° | 0.0° |
| C1 | C | O1 | H5 | 179.5° | 180.0° |
| O | C | O1 | H5 | 0.0° | 0.0° |
| H1 | N | C3 | H3 | 0.2° | 0.3° |
| H1 | N | C4 | H4 | 0.0° | 0.1° |
| H2 | C2 | C3 | H3 | 0.3° | 0.4° |
