Table 2. Hydrogen bond analyses of D3.32 with JDTic in five OR systems during the whole simulations. All data were produced using the program Gromacs 4.6.5.
| Number of hydrogen bonds | D3.32 (occupancy %) |
||||
|---|---|---|---|---|---|
| μ-OR system | δ-OR system | κ-OR system | μ-OR N2.63V | δ-OR K2.63V | |
| 1 | 8.2 | 8.4 | 3.4 | 5.5 | 11.9 |
| 2 | 68.3 | 38.0 | 33.5 | 35.0 | 71.1 |
| 3 | 23.3 | 52.7 | 63.1 | 59.3 | 16.9 |
| 4 | --a | 0.7 | -- | -- | -- |
a: the symbol “--” represents no related hydrogen bond interaction.