#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
OC1      OC1 'CALCIUM ION, 1 WATER COORDINATED    ' non-polymer         4   2 M
#
data_comp_OC1
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
 OC1           CA     CA   .         2.000
 OC1           O1     O    .         0.000
 OC1           HO11   H    .         0.000
 OC1           HO12   H    .         0.000
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
 OC1        CA     O1        single
 OC1        O1     HO11      single
 OC1        O1     HO12      single