Table 2. Root-mean-square difference (RMSD) for non-H atom bond lengths, X—H bond lengths and valence angles of L-alanine, α-glycine and urea.
DFT are the theoretical values resulting from periodic DFT optimization (target values for refinements on simulated data) and XRD are the experimental values resulting from IAM refinements on high-resolution X-ray diffraction data.
| RMSD | IAMvsTAAM | IAMvsDFT | TAAMvsDFT | IAMvsXRD | |
|---|---|---|---|---|---|
| Non-H bond length (Å) | Experimental | 0.003 | 0.022 | 0.022 | 0.015 |
| Simulated | 0.0009 | 0.0020 | 0.0017 | 0.0125 | |
| X—H bond lengths (Å) | Experimental | 0.04 | 0.08 | 0.05 | 0.18 |
| Simulated | 0.012 | 0.011 | 0.013 | 0.142 | |
| Valence angle (°) | Experimental | 0.2 | 1.3 | 1.2 | 0.80 |
| Simulated | 0.10 | 0.22 | 0.25 | 0.60 |