# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 15:36:35 2022
#   Inital geometry file: a 32 line input string
#   Ligand name: (2S)-2-chloropropanoic 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
 CNR  CNR  '(2S)-2-chloropropanoic acid'  ligand  10  6  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CNR
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
 CNR  C1   C   C      0   0.435   0.2011  1.9647  -2.0574
 CNR  C2   C   CH1    0  -0.381  -0.7079  1.9404  -0.8060
 CNR  C3   C   CH3    0  -0.639  -0.1432  1.0551   0.2892
 CNR  CL   CL  CL     0  -0.205  -2.3865  1.3833  -1.2011
 CNR  O1A  O   O      0  -0.581  -0.2146  1.4880  -3.1203
 CNR  O1B  O   OC    -1  -0.612   1.3128  2.4787  -1.8258
 CNR  H2   H   HCH1   0   0.277  -0.8294  2.9582  -0.4330
 CNR  H31  H   HCH3   0   0.238   0.8327  1.4328   0.5908
 CNR  H32  H   HCH3   0   0.231  -0.0202  0.0292  -0.0596
 CNR  H33  H   HCH3   0   0.237  -0.7880  1.0445   1.1670

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
 CNR  C1  C2   single  1.547  0.020  1.547
 CNR  C1  O1A  deloc   1.237  0.020  1.237
 CNR  C1  O1B  deloc   1.246  0.020  1.246
 CNR  C2  C3   single  1.517  0.020  1.517
 CNR  C2  CL   single  1.812  0.020  1.812
 CNR  C2  H2   single  0.970  0.020  1.090
 CNR  C3  H31  single  0.970  0.020  1.090
 CNR  C3  H32  single  0.970  0.020  1.090
 CNR  C3  H33  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
 CNR  O1B  C1  O1A  128.20  3.000
 CNR  O1B  C1  C2   112.35  3.000
 CNR  O1A  C1  C2   119.45  3.000
 CNR  H2   C2  CL   104.97  3.000
 CNR  H2   C2  C3   109.83  3.000
 CNR  CL   C2  C3   108.83  3.000
 CNR  H2   C2  C1   109.11  3.000
 CNR  CL   C2  C1   111.88  3.000
 CNR  C3   C2  C1   111.99  3.000
 CNR  H33  C3  H32  108.39  3.000
 CNR  H33  C3  H31  108.09  3.000
 CNR  H32  C3  H31  108.28  3.000
 CNR  H33  C3  C2   111.54  3.000
 CNR  H32  C3  C2   111.11  3.000
 CNR  H31  C3  C2   109.33  3.000

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
 CNR  chir_01  C2  C1  C3  CL  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
 CNR  plan-1  C1   0.020
 CNR  plan-1  C2   0.020
 CNR  plan-1  O1A  0.020
 CNR  plan-1  O1B  0.020

