PlotMolecule(molecule, options) returns a 3D Maple plot of the molecules.  The molecule can be fully rotated.

The options available are model, units, and bonds.  The value of model is either the string "ballandstick" (default) or "spacefilling".   The value of units is either the string "Angstrom" (default) or "Bohr".   The value of bonds can be a set of sets where each set contains two integers denoting the atoms to be connected by a chemical bond.  The integers correspond to the positions of the atoms in molecule.  If the optional keyword bonds is not set, the bonds to be shown are determined automatically.

$\mathrm{with}\left(\mathrm{QuantumChemistry}\right)\:$

$\mathrm{molecule} ≔ \left[ \left[''H''\, 0\, 0\, -0.55\right]\, \left[''F''\, 0\, 0\, \+0.55\right] \right]\;$

$\mathrm{molecule}≔\left[\left[''H''\,0\,0\,\mathrm{-0.55000000}\right]\,\left[''F''\,0\,0\,0.55000000\right]\right]$

$\mathrm{PlotMolecule}\left(\mathrm{molecule}\right)\;$

$\mathrm{molecule} ≔ \mathrm{MolecularData}\left(''TNT''\,''geometry3d''\right)\;$

$\mathrm{molecule}≔\left[\left[''O''\,0.54540000\,\mathrm{-3.51400000}\,0.00120000\right]\,\left[''O''\,0.54950000\,3.51370000\,0.00080000\right]\,\left[''O''\,2.46770000\,\mathrm{-2.45390000}\,\mathrm{-0.00050000}\right]\,\left[''O''\,2.47050000\,2.45130000\,0.00030000\right]\,\left[''O''\,\mathrm{-3.59310000}\,\mathrm{-1.09590000}\,0.00040000\right]\,\left[''O''\,\mathrm{-3.59220000}\,1.09930000\,0.00060000\right]\,\left[''N''\,1.21420000\,\mathrm{-2.45400000}\,0.00020000\right]\,\left[''N''\,1.21700000\,2.45270000\,0\right]\,\left[''N''\,\mathrm{-2.98460000}\,0.00150000\,0.00010000\right]\,\left[''C''\,1.22530000\,\mathrm{-0.00060000}\,\mathrm{-0.00090000}\right]\,\left[''C''\,0.52710000\,\mathrm{-1.20820000}\,\mathrm{-0.00080000}\right]\,\left[''C''\,0.52840000\,1.20780000\,\mathrm{-0.00080000}\right]\,\left[''C''\,\mathrm{-1.56460000}\,0.00080000\,\mathrm{-0.00040000}\right]\,\left[''C''\,\mathrm{-0.86780000}\,\mathrm{-1.20740000}\,\mathrm{-0.00060000}\right]\,\left[''C''\,\mathrm{-0.86660000}\,1.20840000\,\mathrm{-0.00060000}\right]\,\left[''C''\,2.72390000\,\mathrm{-0.00160000}\,0.00110000\right]\,\left[''H''\,\mathrm{-1.41590000}\,\mathrm{-2.14680000}\,\mathrm{-0.00030000}\right]\,\left[''H''\,\mathrm{-1.41370000}\,2.14830000\,\mathrm{-0.00030000}\right]\,\left[''H''\,3.12260000\,0.24180000\,\mathrm{-0.98910000}\right]\,\left[''H''\,3.08630000\,0.69340000\,0.76620000\right]\,\left[''H''\,3.31540000\,\mathrm{-0.81110000}\,0.41090000\right]\right]$

$\mathrm{PlotMolecule}\left(\mathrm{molecule}\right)\;$

$\mathrm{molecule}\,\mathrm{bonding} ≔ \mathrm{MolecularData}\left(''tylenol''\,''geometry3d''\, \mathrm{returnbonds}\=\mathrm{true}\right)\;$

$\mathrm{molecule},\mathrm{bonding}≔\left[\left[''O''\,3.85090000\,0.45160000\,0.00120000\right]\,\left[''O''\,\mathrm{-2.59990000}\,1.40410000\,\mathrm{-0.00180000}\right]\,\left[''N''\,\mathrm{-1.57050000}\,\mathrm{-0.71710000}\,0.00010000\right]\,\left[''C''\,\mathrm{-0.20660000}\,\mathrm{-0.42310000}\,\mathrm{-0.00020000}\right]\,\left[''C''\,0.22050000\,0.90470000\,0.00040000\right]\,\left[''C''\,0.72980000\,\mathrm{-1.45700000}\,\mathrm{-0.00070000}\right]\,\left[''C''\,1.58410000\,1.19860000\,0.00020000\right]\,\left[''C''\,2.09330000\,\mathrm{-1.16290000}\,\mathrm{-0.00070000}\right]\,\left[''C''\,2.52040000\,0.16480000\,\mathrm{-0.00030000}\right]\,\left[''C''\,\mathrm{-2.64850000}\,0.17820000\,0.00090000\right]\,\left[''C''\,\mathrm{-3.97350000}\,\mathrm{-0.54200000}\,0.00100000\right]\,\left[''H''\,\mathrm{-0.44360000}\,1.75770000\,0.00120000\right]\,\left[''H''\,0.41130000\,\mathrm{-2.49630000}\,\mathrm{-0.00100000}\right]\,\left[''H''\,\mathrm{-1.80100000}\,\mathrm{-1.70860000}\,0.00010000\right]\,\left[''H''\,1.90530000\,2.23700000\,0.00090000\right]\,\left[''H''\,2.81800000\,\mathrm{-1.97260000}\,\mathrm{-0.00080000}\right]\,\left[''H''\,\mathrm{-4.06550000}\,\mathrm{-1.14630000}\,\mathrm{-0.90580000}\right]\,\left[''H''\,\mathrm{-4.79040000}\,0.18440000\,0.02880000\right]\,\left[''H''\,\mathrm{-4.04450000}\,\mathrm{-1.18860000}\,0.88020000\right]\,\left[''H''\,3.96500000\,1.41760000\,0.00170000\right]\right],\left\{\left\{1\,9\right\}\,\left\{1\,20\right\}\,\left\{2\,10\right\}\,\left\{3\,4\right\}\,\left\{3\,10\right\}\,\left\{3\,14\right\}\,\left\{4\,5\right\}\,\left\{4\,6\right\}\,\left\{5\,7\right\}\,\left\{5\,12\right\}\,\left\{6\,8\right\}\,\left\{6\,13\right\}\,\left\{7\,9\right\}\,\left\{7\,15\right\}\,\left\{8\,9\right\}\,\left\{8\,16\right\}\,\left\{10\,11\right\}\,\left\{11\,17\right\}\,\left\{11\,18\right\}\,\left\{11\,19\right\}\right\}$

$\mathrm{PlotMolecule}\left(\mathrm{molecule}\, \'\mathrm{bonds}\'\=\mathrm{bonding}\right)\;$