# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 06:53:53 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: (2R)-hydroxy(phenyl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H](C(O)=O)c1ccccc1
#
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
 RMN  RMN  '(2R)-hydroxy(phenyl)ethanoic acid'  ligand  18  11  .  2021-08-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RMN
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
 RMN  C1   C  CR6    0   0.103   0.2218   0.3764   0.4743
 RMN  C2   C  CR16   0  -0.300  -0.8780   0.8157   1.2082
 RMN  C3   C  CR16   0  -0.247  -1.0618   0.4147   2.5239
 RMN  C4   C  CR16   0  -0.274  -0.1459  -0.4378   3.1288
 RMN  C5   C  CR16   0  -0.243   0.9540  -0.8785   2.4053
 RMN  C6   C  CR16   0  -0.307   1.1376  -0.4730   1.0889
 RMN  C7   C  CH1    0  -0.146   0.3878   0.7922  -0.9659
 RMN  C10  C  C      0   0.398  -0.4284  -0.1660  -1.8826
 RMN  O8   O  OH1    0  -0.688   1.7268   0.7878  -1.3713
 RMN  O11  O  O      0  -0.603   0.2642  -0.7783  -2.7253
 RMN  O12  O  OC    -1  -0.578  -1.6499  -0.2324  -1.7021
 RMN  H2   H  HCR6   0   0.240  -1.5937   1.4865   0.7482
 RMN  H3   H  HCR6   0   0.249  -1.9188   0.7731   3.0806
 RMN  H4   H  HCR6   0   0.249  -0.2859  -0.7504   4.1556
 RMN  H5   H  HCR6   0   0.248   1.6765  -1.5391   2.8684
 RMN  H6   H  HCR6   0   0.243   2.0051  -0.8181   0.5417
 RMN  H7   H  HCH1   0   0.225  -0.0407   1.7980  -1.0860
 RMN  HO8  H  HOH1   0   0.430   1.7211   0.1273  -2.0913

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
 RMN  C1   C2   aromatic  1.393  0.020  1.393
 RMN  C1   C6   aromatic  1.392  0.020  1.392
 RMN  C1   C7   single    1.508  0.020  1.508
 RMN  C2   C3   aromatic  1.388  0.020  1.388
 RMN  C2   H2   single    0.930  0.020  1.080
 RMN  C3   C4   aromatic  1.390  0.020  1.390
 RMN  C3   H3   single    0.930  0.020  1.080
 RMN  C4   C5   aromatic  1.388  0.020  1.388
 RMN  C4   H4   single    0.930  0.020  1.080
 RMN  C5   C6   aromatic  1.390  0.020  1.390
 RMN  C5   H5   single    0.930  0.020  1.080
 RMN  C6   H6   single    0.930  0.020  1.080
 RMN  C7   C10  single    1.557  0.020  1.557
 RMN  C7   O8   single    1.399  0.020  1.399
 RMN  C7   H7   single    0.970  0.020  1.090
 RMN  C10  O11  deloc     1.251  0.020  1.251
 RMN  C10  O12  deloc     1.237  0.020  1.237
 RMN  O8   HO8  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
 RMN  C7   C1   C6   121.16  3.000
 RMN  C7   C1   C2   120.20  3.000
 RMN  C6   C1   C2   118.63  3.000
 RMN  H2   C2   C3   119.61  3.000
 RMN  H2   C2   C1   119.54  3.000
 RMN  C3   C2   C1   120.86  3.000
 RMN  H3   C3   C4   120.05  3.000
 RMN  H3   C3   C2   119.77  3.000
 RMN  C4   C3   C2   120.18  3.000
 RMN  H4   C4   C5   120.34  3.000
 RMN  H4   C4   C3   120.32  3.000
 RMN  C5   C4   C3   119.34  3.000
 RMN  H5   C5   C6   119.67  3.000
 RMN  H5   C5   C4   119.95  3.000
 RMN  C6   C5   C4   120.38  3.000
 RMN  H6   C6   C5   119.46  3.000
 RMN  H6   C6   C1   119.91  3.000
 RMN  C5   C6   C1   120.62  3.000
 RMN  H7   C7   O8   110.13  3.000
 RMN  H7   C7   C10  107.11  3.000
 RMN  O8   C7   C10  109.22  3.000
 RMN  H7   C7   C1   108.27  3.000
 RMN  O8   C7   C1   112.41  3.000
 RMN  C10  C7   C1   109.56  3.000
 RMN  O12  C10  O11  128.24  3.000
 RMN  O12  C10  C7   117.71  3.000
 RMN  O11  C10  C7   114.05  3.000
 RMN  HO8  O8   C7   102.13  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
 RMN  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 RMN  CONST_02  C4  C5  C6  C1    0.00  0.0  0
 RMN  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 RMN  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 RMN  CONST_05  C6  C1  C2  C3    0.00  0.0  0
 RMN  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 RMN  CONST_07  C7  C1  C2  C3  180.00  0.0  0
 RMN  CONST_08  C7  C1  C6  C5  180.00  0.0  0
 RMN  CONST_09  H3  C3  C2  C1  180.00  0.0  0
 RMN  CONST_10  H5  C5  C6  C1  180.00  0.0  0
 RMN  CONST_11  H6  C6  C1  C2  180.00  0.0  0
 RMN  CONST_12  H4  C4  C3  C2  180.00  0.0  0
 RMN  CONST_13  H2  C2  C3  C4  180.00  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
 RMN  chir_01  C7  C1  C10  O8  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
 RMN  plan-1  C1   0.020
 RMN  plan-1  C2   0.020
 RMN  plan-1  C3   0.020
 RMN  plan-1  C4   0.020
 RMN  plan-1  C5   0.020
 RMN  plan-1  C6   0.020
 RMN  plan-1  C7   0.020
 RMN  plan-1  H2   0.020
 RMN  plan-1  H3   0.020
 RMN  plan-1  H4   0.020
 RMN  plan-1  H5   0.020
 RMN  plan-1  H6   0.020
 RMN  plan-2  C7   0.020
 RMN  plan-2  C10  0.020
 RMN  plan-2  O11  0.020
 RMN  plan-2  O12  0.020

