On 30/11/11 16:08, Ian Tickle wrote:
Note that the _chem_comp and _chem_comp_tor blocks are formatted the
same way if there's only one compound/torsion resp. e.g.:
_chem_comp.id XXX
_chem_comp.three_letter_code XXX
_chem_comp.name XXX
_chem_comp.group .
_chem_comp.number_atoms_all 7
_chem_comp.number_atoms_nh 4
_chem_comp.desc_level .
#
Something like that handled in coot, as a structure.
_chem_comp_tor.id other-001
_chem_comp_tor.atom_id_1 CL
_chem_comp_tor.atom_id_2 C
_chem_comp_tor.atom_id_3 N
_chem_comp_tor.atom_id_4 H1
_chem_comp_tor.value_angle 0.0
_chem_comp_tor.value_angle_esd 1000000.0
_chem_comp_tor.period 10
Just a moment, are those real tags and fields?
Are you saying that a structure _chem_comp_tor (from whatever program
produced that) doesn't have a comp_id?
Without a comp_id coot will fail to parse both of the above.
Paul.
