# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 22:47:43 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  21  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 GRAND
;

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  -0.432   1.5720  -1.5391   0.5150
 9RW  CD   C  C     0   0.574   1.9326  -0.3990   0.3703
 9RW  OE2  O  OH1   0  -0.593   3.1939  -0.0125   0.5263
 9RW  CG   C  CH1   0  -0.497   1.0372   0.7656  -0.0040
 9RW  C3   C  CH3   0  -0.649   1.4813   1.3873  -1.3360
 9RW  CB   C  CR6   0   0.184  -0.4132   0.3577  -0.0095
 9RW  CA   C  CR16  0  -0.315  -1.2702   0.8217   0.9829
 9RW  C    C  CR16  0  -0.240  -2.6148   0.4699   0.9886
 9RW  C7   C  CR16  0  -0.271  -3.1201  -0.3550  -0.0055
 9RW  C8   C  CR16  0  -0.243  -2.2726  -0.8236  -1.0027
 9RW  C9   C  CR16  0  -0.298  -0.9311  -0.4712  -1.0032
 9RW  H1   H  HOH1  0   0.481   3.7476  -0.7736   0.7563
 9RW  H2   H  HCH1  0   0.299   1.1761   1.5245   0.7738
 9RW  H3   H  HCH3  0   0.249   0.8139   2.2076  -1.5968
 9RW  H4   H  HCH3  0   0.250   2.4911   1.7881  -1.2700
 9RW  H5   H  HCH3  0   0.235   1.4595   0.6639  -2.1508
 9RW  H6   H  HCR6  0   0.252  -0.8825   1.4661   1.7637
 9RW  H7   H  HCR6  0   0.255  -3.2648   0.8434   1.7694
 9RW  H8   H  HCR6  0   0.255  -4.1665  -0.6317  -0.0062
 9RW  H9   H  HCR6  0   0.254  -2.6591  -1.4673  -1.7826
 9RW  H10  H  HCR6  0   0.248  -0.2888  -0.8503  -1.7888

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  1.390  0.020  1.390
 9RW  C    CA   aromatic  1.390  0.020  1.390
 9RW  C8   C9   aromatic  1.387  0.020  1.387
 9RW  CA   CB   aromatic  1.391  0.020  1.391
 9RW  C9   CB   aromatic  1.394  0.020  1.394
 9RW  CB   CG   single    1.507  0.020  1.507
 9RW  C3   CG   single    1.536  0.020  1.536
 9RW  CG   CD   single    1.516  0.020  1.516
 9RW  CD   OE1  double    1.204  0.020  1.204
 9RW  CD   OE2  single    1.328  0.020  1.328
 9RW  OE2  H1   single    0.850  0.020  0.980
 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  111.49  3.000
 9RW  OE2  CD   OE1  123.06  3.000
 9RW  CG   CD   OE1  125.45  3.000
 9RW  H1   OE2  CD   110.00  3.000
 9RW  H2   CG   CB   108.19  3.000
 9RW  H2   CG   C3   107.38  3.000
 9RW  CB   CG   C3   112.63  3.000
 9RW  H2   CG   CD   106.38  3.000
 9RW  C3   CG   CD   110.76  3.000
 9RW  CB   CG   CD   111.19  3.000
 9RW  H5   C3   H4   107.96  3.000
 9RW  H5   C3   H3   107.97  3.000
 9RW  H4   C3   H3   107.80  3.000
 9RW  H5   C3   CG   111.96  3.000
 9RW  H4   C3   CG   111.39  3.000
 9RW  H3   C3   CG   109.60  3.000
 9RW  C9   CB   CA   118.57  3.000
 9RW  C9   CB   CG   121.42  3.000
 9RW  CA   CB   CG   120.01  3.000
 9RW  H6   CA   C    119.57  3.000
 9RW  H6   CA   CB   119.46  3.000
 9RW  C    CA   CB   120.97  3.000
 9RW  H7   C    C7   120.23  3.000
 9RW  H7   C    CA   119.78  3.000
 9RW  C7   C    CA   120.00  3.000
 9RW  H8   C7   C8   120.18  3.000
 9RW  H8   C7   C    120.31  3.000
 9RW  C8   C7   C    119.51  3.000
 9RW  H9   C8   C9   119.74  3.000
 9RW  H9   C8   C7   119.97  3.000
 9RW  C9   C8   C7   120.28  3.000
 9RW  H10  C9   C8   119.00  3.000
 9RW  H10  C9   CB   120.32  3.000
 9RW  C8   C9   CB   120.68  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
 9RW  CONST_14  H1   OE2  CD  OE1    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
 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
 9RW  plan-2  H1   0.020

