# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 15:41:54 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: (2~{S})-2-phenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[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
 9RW  9RW  '(2~{S})-2-phenylpropanoic acid'  ligand  20  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9RW
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
 9RW  OE1  O  O      0  -0.604   1.4871  -1.2659   1.1729
 9RW  CD   C  C      0   0.428   1.9613  -0.3953   0.4191
 9RW  OE2  O  OC    -1  -0.604   3.1229  -0.3552  -0.0298
 9RW  CG   C  CH1    0  -0.486   1.0216   0.7834   0.0446
 9RW  C3   C  CH3    0  -0.644   1.4193   1.4782  -1.2550
 9RW  CB   C  CR6    0   0.212  -0.4224   0.3575   0.0355
 9RW  CA   C  CR16   0  -0.341  -1.3160   0.8143   0.9997
 9RW  C    C  CR16   0  -0.241  -2.6534   0.4339   0.9845
 9RW  C7   C  CR16   0  -0.282  -3.1249  -0.4139  -0.0074
 9RW  C8   C  CR16   0  -0.244  -2.2452  -0.8757  -0.9805
 9RW  C9   C  CR16   0  -0.305  -0.9120  -0.4941  -0.9560
 9RW  H2   H  HCH1   0   0.245   1.1365   1.5170   0.8540
 9RW  H3   H  HCH3   0   0.213   0.7492   2.3104  -1.4769
 9RW  H4   H  HCH3   0   0.225   2.4310   1.8748  -1.1883
 9RW  H5   H  HCH3   0   0.212   1.3935   0.7963  -2.1068
 9RW  H6   H  HCR6   0   0.239  -0.9608   1.4787   1.7797
 9RW  H7   H  HCR6   0   0.247  -3.3263   0.8037   1.7483
 9RW  H8   H  HCR6   0   0.247  -4.1655  -0.7116  -0.0249
 9RW  H9   H  HCR6   0   0.247  -2.6009  -1.5371  -1.7609
 9RW  H10  H  HCR6   0   0.238  -0.2435  -0.8709  -1.7219

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
 9RW  C7  C    aromatic  1.387  0.020  1.387
 9RW  C7  C8   aromatic  1.391  0.020  1.391
 9RW  C   CA   aromatic  1.391  0.020  1.391
 9RW  C8  C9   aromatic  1.387  0.020  1.387
 9RW  CA  CB   aromatic  1.392  0.020  1.392
 9RW  C9  CB   aromatic  1.396  0.020  1.396
 9RW  CB  CG   single    1.506  0.020  1.506
 9RW  C3  CG   single    1.526  0.020  1.526
 9RW  CG  CD   single    1.553  0.020  1.553
 9RW  CD  OE1  deloc     1.245  0.020  1.245
 9RW  CD  OE2  deloc     1.246  0.020  1.246
 9RW  CG  H2   single    0.970  0.020  1.090
 9RW  C3  H3   single    0.970  0.020  1.090
 9RW  C3  H4   single    0.970  0.020  1.090
 9RW  C3  H5   single    0.970  0.020  1.090
 9RW  CA  H6   single    0.930  0.020  1.080
 9RW  C   H7   single    0.930  0.020  1.080
 9RW  C7  H8   single    0.930  0.020  1.080
 9RW  C8  H9   single    0.930  0.020  1.080
 9RW  C9  H10  single    0.930  0.020  1.080

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
 9RW  CG   CD  OE2  116.92  3.000
 9RW  OE2  CD  OE1  126.56  3.000
 9RW  CG   CD  OE1  116.49  3.000
 9RW  H2   CG  CB   107.08  3.000
 9RW  H2   CG  C3   107.22  3.000
 9RW  CB   CG  C3   111.93  3.000
 9RW  H2   CG  CD   105.42  3.000
 9RW  C3   CG  CD   113.15  3.000
 9RW  CB   CG  CD   111.54  3.000
 9RW  H5   C3  H4   107.30  3.000
 9RW  H5   C3  H3   107.66  3.000
 9RW  H4   C3  H3   107.77  3.000
 9RW  H5   C3  CG   111.96  3.000
 9RW  H4   C3  CG   110.84  3.000
 9RW  H3   C3  CG   111.12  3.000
 9RW  C9   CB  CA   117.85  3.000
 9RW  C9   CB  CG   120.89  3.000
 9RW  CA   CB  CG   121.25  3.000
 9RW  H6   CA  C    119.38  3.000
 9RW  H6   CA  CB   119.28  3.000
 9RW  C    CA  CB   121.34  3.000
 9RW  H7   C   C7   120.11  3.000
 9RW  H7   C   CA   119.77  3.000
 9RW  C7   C   CA   120.12  3.000
 9RW  H8   C7  C8   120.36  3.000
 9RW  H8   C7  C    120.42  3.000
 9RW  C8   C7  C    119.22  3.000
 9RW  H9   C8  C9   119.76  3.000
 9RW  H9   C8  C7   119.95  3.000
 9RW  C9   C8  C7   120.29  3.000
 9RW  H10  C9  C8   118.98  3.000
 9RW  H10  C9  CB   119.84  3.000
 9RW  C8   C9  CB   121.17  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
 9RW  CONST_01  C7   C   CA  CB    0.00  0.0  0
 9RW  CONST_02  C7   C8  C9  CB    0.00  0.0  0
 9RW  CONST_03  C8   C7  C   CA    0.00  0.0  0
 9RW  CONST_04  C8   C9  CB  CA    0.00  0.0  0
 9RW  CONST_05  C9   C8  C7  C     0.00  0.0  0
 9RW  CONST_06  C9   CB  CA  C     0.00  0.0  0
 9RW  CONST_07  C    CA  CB  CG  180.00  0.0  0
 9RW  CONST_08  C8   C9  CB  CG  180.00  0.0  0
 9RW  CONST_09  H7   C   CA  CB  180.00  0.0  0
 9RW  CONST_10  H9   C8  C9  CB  180.00  0.0  0
 9RW  CONST_11  H8   C7  C   CA  180.00  0.0  0
 9RW  CONST_12  H10  C9  CB  CA  180.00  0.0  0
 9RW  CONST_13  H6   CA  C   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
 9RW  chir_01  CG  CB  C3  CD  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
 9RW  plan-1  CG   0.020
 9RW  plan-1  CB   0.020
 9RW  plan-1  CA   0.020
 9RW  plan-1  C    0.020
 9RW  plan-1  C7   0.020
 9RW  plan-1  C8   0.020
 9RW  plan-1  C9   0.020
 9RW  plan-1  H6   0.020
 9RW  plan-1  H7   0.020
 9RW  plan-1  H8   0.020
 9RW  plan-1  H9   0.020
 9RW  plan-1  H10  0.020
 9RW  plan-2  OE1  0.020
 9RW  plan-2  CD   0.020
 9RW  plan-2  OE2  0.020
 9RW  plan-2  CG   0.020

