Table 6:
Parameters for the BK restraint potential. S1, S2 and S3 are βCD–Ethyl ptolylacetate, βCD–R-(−)-Mandelic acid and βCD–Methyl 2-anilinoacetate systems, respectively. UP and DOWN stand for the restraint position of UP state and DOWN state, respectively. All distances are in angstroms and all angles are in degrees. The all force constants, kraA, kθA, kθB, kφA, kφB and kφC, are 5.0 kcal/(mol Å2) and 5.0 kcal/(mol rad2), respectively. These parameters are used for six harmonic potentials in Subsection “BK restraint model”.
| S1 (UP) | S1 (DOWN) | S2 (UP) | S2 (DOWN) | S3 (UP) | S3 (DOWN) | |
|---|---|---|---|---|---|---|
| raA,0 | 4.433 | 6.000 | 5.194 | 6.741 | 5.039 | 5.956 |
| θA,0 | 78.972 | 54.029 | 66.925 | 58.042 | 61.105 | 48.285 |
| θB,0 | 110.527 | 128.413 | 109.115 | 115.112 | 106.634 | 115.733 |
| ϕA,0 | 114.986 | −36.844 | 157.447 | 8.617 | 46.294 | −65.854 |
| ϕB,0 | 111.075 | −52.454 | 127.122 | −97.071 | 74.013 | −85.353 |
| ϕC,0 | −104.163 | −53.823 | −101.645 | −11.673 | −70.201 | −52.658 |