Table 4. X—H bond lengths (Å) with uncertainties from dynamical refinements on experimental data.
Mean error: ME = ∑[(X—Hrefinement) − (X—Hreference)]/N. Root-mean-square-deviation: RMSD = {∑[(X—Hrefinement) − (X—Hreference)]2}1/2/N. NA: not applicable. Reference: values from neutron data at 60 K.
| Bond | Reference (60 K) | IAM | TAAM | Crystal-TAAM |
|---|---|---|---|---|
| N3—H3 | 1.0408 (17) | 1.065 (8) | 1.074 (7) | 1.084 (6) |
| C5—H5 | 1.0794 (19) | 1.086 (8) | 1.053 (7) | 1.067 (6) |
| C6—H6 | 1.0884 (18) | 1.122 (8) | 1.054 (7) | 1.127 (6) |
| C7—H7a | 1.0817 (21) | 1.120 (9) | 1.078 (8) | 1.070 (7) |
| C7—H7b | 1.0858 (16) | 1.220 (12) | 1.091 (11) | 1.100 (11) |
| ME | NA | 0.047 | −0.005 | 0.014 |
| RMSD | NA | 0.065 | 0.025 | 0.028 |