# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 25 19:58:56 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  19  11  .  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_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   0.085   0.1520   0.3776   0.4327
 RMN  C2   C  CR16  0  -0.297  -0.8959   0.8745   1.1988
 RMN  C3   C  CR16  0  -0.242  -1.0537   0.4741   2.5189
 RMN  C4   C  CR16  0  -0.263  -0.1618  -0.4282   3.0829
 RMN  C5   C  CR16  0  -0.241   0.8887  -0.9246   2.3216
 RMN  C6   C  CR16  0  -0.287   1.0469  -0.5229   1.0025
 RMN  C7   C  CH1   0  -0.118   0.3112   0.7993  -1.0155
 RMN  C10  C  C     0   0.510  -0.3196  -0.2673  -1.8990
 RMN  O8   O  OH1   0  -0.657   1.6448   0.9937  -1.3724
 RMN  O11  O  O     0  -0.436   0.3299  -0.9665  -2.6366
 RMN  O12  O  OH1   0  -0.572  -1.6248  -0.3430  -1.7433
 RMN  H2   H  HCR6  0   0.256  -1.5902   1.5849   0.7656
 RMN  H3   H  HCR6  0   0.258  -1.8687   0.8737   3.1083
 RMN  H4   H  HCR6  0   0.258  -0.2818  -0.7397   4.1124
 RMN  H5   H  HCR6  0   0.258   1.5894  -1.6253   2.7572
 RMN  H6   H  HCR6  0   0.254   1.8747  -0.9137   0.4240
 RMN  H7   H  HCH1  0   0.289  -0.2434   1.7328  -1.1730
 RMN  HO8  H  HOH1  0   0.452   1.9212   0.2620  -1.9392
 RMN  HO2  H  HOH1  0   0.492  -1.9940  -1.0517  -2.2927

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  1.390  0.020  1.390
 RMN  C1   C6   aromatic  1.392  0.020  1.392
 RMN  C1   C7   single    1.517  0.020  1.517
 RMN  C2   C3   aromatic  1.388  0.020  1.388
 RMN  C2   H2   single    0.930  0.020  1.080
 RMN  C3   C4   aromatic  1.388  0.020  1.388
 RMN  C3   H3   single    0.930  0.020  1.080
 RMN  C4   C5   aromatic  1.389  0.020  1.389
 RMN  C4   H4   single    0.930  0.020  1.080
 RMN  C5   C6   aromatic  1.388  0.020  1.388
 RMN  C5   H5   single    0.930  0.020  1.080
 RMN  C6   H6   single    0.930  0.020  1.080
 RMN  C7   C10  single    1.522  0.020  1.522
 RMN  C7   O8   single    1.394  0.020  1.394
 RMN  C7   H7   single    0.970  0.020  1.090
 RMN  C10  O11  double    1.206  0.020  1.206
 RMN  C10  O12  single    1.317  0.020  1.317
 RMN  O8   HO8  single    0.850  0.020  0.980
 RMN  O12  HO2  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   120.23  3.000
 RMN  C7   C1   C2   120.40  3.000
 RMN  C6   C1   C2   119.37  3.000
 RMN  H2   C2   C3   119.76  3.000
 RMN  H2   C2   C1   119.80  3.000
 RMN  C3   C2   C1   120.44  3.000
 RMN  H3   C3   C4   120.16  3.000
 RMN  H3   C3   C2   119.79  3.000
 RMN  C4   C3   C2   120.04  3.000
 RMN  H4   C4   C5   120.16  3.000
 RMN  H4   C4   C3   120.15  3.000
 RMN  C5   C4   C3   119.69  3.000
 RMN  H5   C5   C6   119.74  3.000
 RMN  H5   C5   C4   120.02  3.000
 RMN  C6   C5   C4   120.24  3.000
 RMN  H6   C6   C5   119.37  3.000
 RMN  H6   C6   C1   120.42  3.000
 RMN  C5   C6   C1   120.21  3.000
 RMN  H7   C7   O8   109.15  3.000
 RMN  H7   C7   C10  107.67  3.000
 RMN  O8   C7   C10  110.22  3.000
 RMN  H7   C7   C1   108.70  3.000
 RMN  O8   C7   C1   112.56  3.000
 RMN  C10  C7   C1   108.42  3.000
 RMN  O12  C10  O11  124.95  3.000
 RMN  O12  C10  C7   112.49  3.000
 RMN  O11  C10  C7   122.56  3.000
 RMN  HO8  O8   C7   108.56  3.000
 RMN  HO2  O12  C10  110.63  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
 RMN  CONST_14  HO2  O12  C10  C7  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
 RMN  plan-2  HO2  0.020

