# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 16:34:44 2020
#   Inital geometry file: a 15 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O|[Ca++]
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 OC1  OC1  'None                     '  ligand  4  2  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 OC1  CA    CA  CA  2   1.802  32.7474  4.0191  29.0549
 OC1  O1    O   O   0  -0.863  32.4167  3.0205  27.1258
 OC1  HO11  H   H   0   0.530  32.0822  2.1236  26.9890
 OC1  HO12  H   H   0   0.530  32.4967  3.4201  26.2489

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
_chem_comp_bond.value_dist_neutron
 OC1  CA  O1    single  2.197  0.020  2.197
 OC1  O1  HO11  single  0.850  0.020  0.980
 OC1  O1  HO12  single  0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 OC1  HO12  O1  HO11  106.47  3.000
 OC1  HO12  O1  CA    126.58  3.000
 OC1  HO11  O1  CA    126.72  3.000

