Table 4.
Crystalline intramolecular geometries for α-galacturonate crystal. Bond lengths are in Å, while valance angles and dihedral angles are in degree.
| CRYS | MDadd | MDdrude | MDadd – CRYS (%err) |
MDdrude – CRYS (%err) |
|
|---|---|---|---|---|---|
| NABDGC (β-D-glucuronate monohydrate) | |||||
| C4-C5 | 1.535 | 1.527 | 1.536 | −0.01 (0.00) | 0.00 (0.00) |
| C5-O5 | 1.429 | 1.449 | 1.452 | 0.02 (0.00) | 0.02 (0.00) |
| C5-C6 | 1.533 | 1.536 | 1.587 | 0.00 (0.00) | 0.05 (0.00) |
| C6-O61 | 1.244 | 1.257 | 1.271 | 0.01 (0.00) | 0.03 (0.00) |
| C6-O62 | 1.254 | 1.261 | 1.274 | 0.01 (0.00) | 0.02 (0.00) |
| C4-C5-O5 | 109.587 | 108.65 | 108.616 | −0.94 (−0.02) | −0.97 (−0.10) |
| C4-C5-C6 | 108.647 | 110.012 | 113.979 | 1.37 (−0.02) | 5.33 (−0.05) |
| O5-C5-C6 | 108.059 | 109.568 | 110.802 | 1.51 (−0.01) | 2.74 (−0.19) |
| C5-C6-O61 | 116.528 | 116.756 | 114.923 | 0.23 (−0.02) | −1.61 (−0.12) |
| C5-C6-O62 | 118.05 | 116.366 | 115.561 | −1.68 (−0.01) | −2.49 (−0.03) |
| O61-C6-O62 | 125.229 | 126.614 | 128.238 | 1.39 (−0.02) | 3.01 (−0.07) |
| O5-C5-C6-O61 | −28.028 | −27.72 | −41.909 | 0.31 (−0.17) | −13.88 (−0.29) |
| O5-C5-C6-O62 | 156.756 | 159.977 | 148.045 | 3.22 (−0.08) | −8.71 (−0.04) |
| C1-O5-C5-C6 | −177.661 | −173.44 | −166.728 | 4.21 (−0.05) | 10.93 (−0.51) |
add
additive force field,
drude: Drude polarizable force field parameters.