# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 25 09:53:55 2020
#   Inital geometry file: a 32 line input string
#   Ligand name: (2~{R})-2-chloranylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](Cl)C(O)=O
#
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
 RCI  RCI  '(2~{R})-2-chloranylpropanoic acid'  ligand  11  6  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_RCI
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
 RCI  CL1  CL  CL    0  -0.131   1.3405  -0.7888  -0.0400
 RCI  O2   O   O     0  -0.421  -1.7307   0.7670   0.8415
 RCI  O3   O   OH1   0  -0.581  -1.6526  -1.0232  -0.4917
 RCI  C4   C   CH1   0  -0.392   0.1666   0.4646  -0.6042
 RCI  C5   C   CH3   0  -0.639   0.6472   1.8395  -0.2188
 RCI  C6   C   C     0   0.584  -1.1747   0.1031   0.0077
 RCI  H1   H   HOH1  0   0.488  -2.5002  -1.2425  -0.0754
 RCI  H2   H   HCH1  0   0.331   0.1122   0.3553  -1.6877
 RCI  H3   H   HCH3  0   0.258   1.6129   2.0410  -0.6774
 RCI  H4   H   HCH3  0   0.253  -0.0572   2.5884  -0.5814
 RCI  H5   H   HCH3  0   0.248   0.7417   1.9462   0.8599

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
 RCI  CL1  C4  single  1.808  0.020  1.808
 RCI  C5   C4  single  1.507  0.020  1.507
 RCI  C4   C6  single  1.518  0.020  1.518
 RCI  C6   O2  double  1.202  0.020  1.202
 RCI  C6   O3  single  1.321  0.020  1.321
 RCI  O3   H1  single  0.850  0.020  0.980
 RCI  C4   H2  single  0.970  0.020  1.090
 RCI  C5   H3  single  0.970  0.020  1.090
 RCI  C5   H4  single  0.970  0.020  1.090
 RCI  C5   H5  single  0.970  0.020  1.090

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
 RCI  H1  O3  C6   110.29  3.000
 RCI  H2  C4  C6   109.42  3.000
 RCI  H2  C4  C5   111.20  3.000
 RCI  C6  C4  C5   113.33  3.000
 RCI  H2  C4  CL1  105.85  3.000
 RCI  C6  C4  CL1  106.44  3.000
 RCI  C5  C4  CL1  110.23  3.000
 RCI  H5  C5  H4   108.57  3.000
 RCI  H5  C5  H3   108.82  3.000
 RCI  H4  C5  H3   107.81  3.000
 RCI  H5  C5  C4   111.77  3.000
 RCI  H4  C5  C4   109.62  3.000
 RCI  H3  C5  C4   110.14  3.000
 RCI  C4  C6  O3   111.73  3.000
 RCI  O3  C6  O2   124.44  3.000
 RCI  C4  C6  O2   123.83  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 RCI  CONST_01  H1  O3  C6  O2  0.00  0.0  0

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 RCI  chir_01  C4  CL1  C5  C6  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 RCI  plan-1  O2  0.020
 RCI  plan-1  O3  0.020
 RCI  plan-1  C4  0.020
 RCI  plan-1  C6  0.020
 RCI  plan-1  H1  0.020

