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[ccp4bb]: Ligand definition error?
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I am trying to run Refmac with a ligand definition out of
Sketcher. After much trouble I am able to preserve correct
geometry in the definition, but then Refmac fails with
this error:
ERR: item _chem_comp_bond.comp_id :C7 not found in the monomer list
BLOCK :data_comp_SHC
What does it refer to? For that atom in "_chem_comp_bond.comp_id" I have:
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
SHC O1 C7 deloc
SHC O2 C7 deloc
SHC C7 C2 single
Changing "deloc" to either "single" or "double" did not help.
Something else is wrong with the definition file because
trying to load it into Sketcher fails with exactly the same
error. I wish I understood what it means.
Thanks,
Dima