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Visualizing molecular structures for analysis of NMR spectra
Start in ChemDraw
Make a molecule in ChemDraw
Select it
Copy to clipboard in SMILES format: Edit:Copy As:SMILES
Load a molecule in Avogadro and optimize geometry
Avogadro manuals are here: https://avogadro.cc/docs/
Start a new document: File:New
Build:Insert:SMILES
Paste from clipboard (Cmd-V or Ctrl-V), click OK
Set view parameters: Display Settings
, check Ball and Stick
Right-click to deselect the atoms
Optimize molecular geometry by energy minimization: Extensions:Optimize Geometry
Parameters of geometry optimization are set in Extensions: Molecular Mechanics: Setup force field
.
For more details on force fields and optimization see https://avogadro.cc/docs/optimizing-geometry/molecular-mechanics/
Distance measurements in Avogadro
Rotate the molecule to see both atoms of interest with Select Tool
Press Click to Measure
button in the toolbar
Click first atom, click second atom
Read the distance on the bottom of the screen
Clicking on the same atom again removes it from the selection