The ConQuest Interface query space perform Boolean algebra with queries Boolean algebra with hit lists 2D & 3D browser for results

The Draw Panel key features: right-click on atoms and bonds to modify properties multiple element types searchable with More/ Other Elements / Multi Pick store + search in one step

Search Details Settings shown here are typical of organic compound queries Resolution criteria can be set to very high < 5% R-factor if many results are expected

View Results Pane Exporting coordinates, viewing in Mercury and exporting to Excel all in “File” Menu Right-click in 3D visualizer to change appearance select / deselect structures by clicking on Refcodes

Special Bond Properties in “Bonds/Exclude” Menu blue ring: no further cyclic bond blue line: no direct bond to other marked atom

Combining Queries Combined results from several queries can also be obtained by working with hit lists, but 3D parameters get lost.

A Worked Example: Conformational Preference of Acylated Aminothiazoles add torsion angle to be monitored by selecting 4 atoms

A Worked Example: Conformational Preference of Acylated Aminothiazoles a more general query: allow any atom in 5-membered ring

constrain to planar rings by defining planes and distance deviatons A Worked Example: Conformational Preference of Acylated Aminothiazoles

analyze results in Excel: 1)Export to Excel 2)Keep only identifier and torsion columns 3)Open torsion histogram file 4)Run Macro

Analyzing Intermolecular Interactions Use “Contact” to define intermolecular relationships, then specify distance range or use van der Waals radii and tolerance Results? Compare with Ether – Carbonyl and Thioether – Carbonyl C contacts

Exploiting Symmetry Relationships define two planes for biaryl (environment of both C atoms at biaryl axis) corresponding torsion angle

Results for Biaryl Histogram of raw results Histogram after adding equivalent values of angle x (if x < 0 then x, else 180 – x) Histogram for angle between planes