What Insight reads from your XML
Insight expects an XML file in the same format PubChem provides. Your XML must have:
PC-Atoms_element — atomic number (e.g. 6 for carbon)
PC-Conformer_x — x coordinates (Å)
PC-Conformer_y — y coordinates (Å)
PC-Conformer_z — z coordinates (Å)
If any of these tags are missing, the upload will fail.
Structure requirements
- Use atomic numbers (not element symbols). Example: O = 8, H = 1, C = 6.
- Coordinates should be in Angstrom. Insight converts Å → Bohr internally.
- All four tag lists should have the same length (one entry per atom).
- Tag order should correspond by index: the i-th
PC-Element matches the i-th x/y/z.
Example XML
Acetone:
<PC-Compounds>
<PC-Atoms_element>
<PC-Element>8</PC-Element>
<PC-Element>6</PC-Element>
<PC-Element>6</PC-Element>
<PC-Element>6</PC-Element>
<PC-Element>1</PC-Element>
<PC-Element>1</PC-Element>
<PC-Element>1</PC-Element>
<PC-Element>1</PC-Element>
<PC-Element>1</PC-Element>
<PC-Element>1</PC-Element>
</PC-Atoms_element>
<PC-Conformer_x>
<PC-Conformer_x_E>0.0003</PC-Conformer_x_E>
<PC-Conformer_x_E>0</PC-Conformer_x_E>
<PC-Conformer_x_E>1.281</PC-Conformer_x_E>
<PC-Conformer_x_E>-1.2813</PC-Conformer_x_E>
<PC-Conformer_x_E>1.3279</PC-Conformer_x_E>
<PC-Conformer_x_E>1.326</PC-Conformer_x_E>
<PC-Conformer_x_E>2.1351</PC-Conformer_x_E>
<PC-Conformer_x_E>-2.1352</PC-Conformer_x_E>
<PC-Conformer_x_E>-1.3284</PC-Conformer_x_E>
<PC-Conformer_x_E>-1.3266</PC-Conformer_x_E>
</PC-Conformer_x>
<PC-Conformer_y>
<PC-Conformer_y_E>-1.3171</PC-Conformer_y_E>
<PC-Conformer_y_E>-0.0872</PC-Conformer_y_E>
<PC-Conformer_y_E>0.7024</PC-Conformer_y_E>
<PC-Conformer_y_E>0.7019</PC-Conformer_y_E>
<PC-Conformer_y_E>1.3235</PC-Conformer_y_E>
<PC-Conformer_y_E>1.3282</PC-Conformer_y_E>
<PC-Conformer_y_E>0.0196</PC-Conformer_y_E>
<PC-Conformer_y_E>0.0187</PC-Conformer_y_E>
<PC-Conformer_y_E>1.323</PC-Conformer_y_E>
<PC-Conformer_y_E>1.3278</PC-Conformer_y_E>
</PC-Conformer_y>
<PC-Conformer_z>
<PC-Conformer_z_E>-0.0002</PC-Conformer_z_E>
<PC-Conformer_z_E>0.0006</PC-Conformer_z_E>
<PC-Conformer_z_E>-0.0002</PC-Conformer_z_E>
<PC-Conformer_z_E>-0.0002</PC-Conformer_z_E>
<PC-Conformer_z_E>-0.898</PC-Conformer_z_E>
<PC-Conformer_z_E>0.8945</PC-Conformer_z_E>
<PC-Conformer_z_E>0.0027</PC-Conformer_z_E>
<PC-Conformer_z_E>0.0027</PC-Conformer_z_E>
<PC-Conformer_z_E>-0.898</PC-Conformer_z_E>
<PC-Conformer_z_E>0.8945</PC-Conformer_z_E>
</PC-Conformer_z>
</PC-Compounds>
Note: These 4 required blocks don't have to be direct children of the root.
How to submit
Drag-and-drop a .xml file anywhere on the page.
After it is detected, the Submit Job modal will show filename and atom count.