Chemical element | Number of atoms | Errors * | % |
---|
Nitrogen | 85 | 41 | 48 |
Oxygen | 128 | 0 | 0 |
Carbon | 871 | 1 | 0.1 |
Others | 30 | 0 | 0 |
Total | 1114 | 42 | 3.7 |
- *) Number of atoms carrying a different protonation, as compared with the original dataset files.
- Errors in the protonation resulted either from an incorrect assignment of the hybridization or from an incorrect filling of a valence of a sp2 nitrogen in a ring structure.