Table 1 Details of modeled composite structures where each represented a potential non-covalent interaction.
From: Modeling the functionalized genistein-hyoscyamine derivatives
Pose | Interaction-site | Bond | Bond-lengths | ||
|---|---|---|---|---|---|
Genistein | L-Hyoscyamine | Pre-optimization (A°) | Post-optimization (A°) | ||
01 | C20–O5–H30 | C13 = O2 | H30…O2 | 1.43797 | 1.77254 |
02 | C15–O4–H29 | C13 = O2 | H29…O2 | 1.49500 | 1.68825 |
03 | C12↔H21 | C16-O3H41 | C12…O3 | 2.23484 | 3.15105 |
04 | C20–O5–H30 | C16-O3H41 | H30…O3 | 0.83703 | 1.72131 |
05 | C15–O4–H29 | C16-O3H41 | H29…O3 | 0.92281 | 1.66516 |
06 | C12↔H21 | C13 = O2 | C12…O2 | 1.06519 | 3.23151 |
