# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 19:47:17 2021
#   Inital geometry file: a 86 line input string
#   Ligand name: 3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1ccc(cc1)c2ccc(O)cc2
#
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
 S5A  S5A  '3-[4-(4-hydroxyphenyl)phenyl]propanoic acid'  ligand  32  18  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_S5A
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
 S5A  C4   C  CR16  0  -0.302   -9.2975  82.3139  143.5636
 S5A  C5   C  CR6   0   0.080   -9.8557  81.0392  143.4435
 S5A  C6   C  CR16  0  -0.302   -9.0552  80.0291  142.9091
 S5A  C7   C  CR16  0  -0.286   -7.7483  80.2806  142.5183
 S5A  C8   C  CR6   0   0.066  -11.2453  80.7707  143.8598
 S5A  C10  C  CR16  0  -0.369  -12.9062  79.2956  144.8360
 S5A  C13  C  CR16  0  -0.298  -12.2530  81.7205  143.6774
 S5A  C    C  CH2   0  -0.571   -4.8245  81.9334  143.4333
 S5A  C11  C  CR6   0   0.344  -13.8969  80.2549  144.6438
 S5A  C12  C  CR16  0  -0.324  -13.5598  81.4745  144.0602
 S5A  C14  C  C     0   0.550   -4.5947  80.6200  144.1306
 S5A  C2   C  CR6   0   0.108   -7.1920  81.5504  142.6414
 S5A  C3   C  CR16  0  -0.288   -7.9930  82.5620  143.1684
 S5A  C9   C  CR16  0  -0.299  -11.6023  79.5569  144.4470
 S5A  O1   O  OH1   0  -0.595   -4.1774  80.7874  145.3817
 S5A  O2   O  O     0  -0.441   -4.7302  79.5343  143.6238
 S5A  H1   H  HCR6  0   0.249   -9.8815  83.1228  143.9857
 S5A  H2   H  HCR6  0   0.248   -9.4610  79.0334  142.7755
 S5A  H3   H  HCR6  0   0.245   -7.1587  79.4761  142.0971
 S5A  H4   H  HCR6  0   0.272  -13.1492  78.3447  145.2971
 S5A  H5   H  HCR6  0   0.254  -12.0203  82.6677  143.2066
 S5A  H6   H  HCH2  0   0.293   -3.8438  82.2872  143.0973
 S5A  H7   H  HCH2  0   0.272   -5.1784  82.6751  144.1514
 S5A  H8   H  HOH1  0   0.475  -15.2924  79.1817  145.3846
 S5A  H9   H  HCH2  0   0.255   -5.4132  81.0770  141.5433
 S5A  H10  H  HCH2  0   0.261   -5.7306  82.7889  141.7071
 S5A  H11  H  HCR6  0   0.264  -14.3257  82.2227  143.8979
 S5A  H12  H  HCR6  0   0.248   -7.5918  83.5641  143.2737
 S5A  H13  H  HCR6  0   0.257  -10.8475  78.8010  144.6258
 S5A  H14  H  HOH1  0   0.478   -3.9908  79.9264  145.7853
 S5A  O    O  OH1   0  -0.631  -15.1816  80.0576  144.9984
 S5A  C1   C  CH2   0  -0.513   -5.7707  81.8364  142.2398

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
 S5A  C1   C2   single    1.504  0.020  1.504
 S5A  C1   C    single    1.526  0.020  1.526
 S5A  C2   C7   aromatic  1.392  0.020  1.392
 S5A  C2   C3   aromatic  1.394  0.020  1.394
 S5A  C7   C6   aromatic  1.387  0.020  1.387
 S5A  C3   C4   aromatic  1.385  0.020  1.385
 S5A  C6   C5   aromatic  1.395  0.020  1.395
 S5A  C4   C5   aromatic  1.397  0.020  1.397
 S5A  C5   C8   single    1.475  0.020  1.475
 S5A  C    C14  single    1.505  0.020  1.505
 S5A  O2   C14  double    1.206  0.020  1.206
 S5A  C8   C13  aromatic  1.397  0.020  1.397
 S5A  C8   C9   aromatic  1.395  0.020  1.395
 S5A  C13  C12  aromatic  1.384  0.020  1.384
 S5A  C9   C10  aromatic  1.386  0.020  1.386
 S5A  C14  O1   single    1.329  0.020  1.329
 S5A  C12  C11  aromatic  1.393  0.020  1.393
 S5A  C10  C11  aromatic  1.392  0.020  1.392
 S5A  C11  O    single    1.347  0.020  1.347
 S5A  C4   H1   single    0.930  0.020  1.080
 S5A  C6   H2   single    0.930  0.020  1.080
 S5A  C7   H3   single    0.930  0.020  1.080
 S5A  C10  H4   single    0.930  0.020  1.080
 S5A  C13  H5   single    0.930  0.020  1.080
 S5A  C    H6   single    0.970  0.020  1.090
 S5A  C    H7   single    0.970  0.020  1.090
 S5A  O    H8   single    0.850  0.020  0.980
 S5A  C1   H9   single    0.970  0.020  1.090
 S5A  C1   H10  single    0.970  0.020  1.090
 S5A  C12  H11  single    0.930  0.020  1.080
 S5A  C3   H12  single    0.930  0.020  1.080
 S5A  C9   H13  single    0.930  0.020  1.080
 S5A  O1   H14  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
 S5A  H1   C4   C3   119.01  3.000
 S5A  H1   C4   C5   119.97  3.000
 S5A  C3   C4   C5   121.01  3.000
 S5A  C8   C5   C6   121.11  3.000
 S5A  C8   C5   C4   121.22  3.000
 S5A  C6   C5   C4   117.67  3.000
 S5A  H2   C6   C7   118.99  3.000
 S5A  H2   C6   C5   119.85  3.000
 S5A  C7   C6   C5   121.15  3.000
 S5A  H3   C7   C2   119.65  3.000
 S5A  H3   C7   C6   119.21  3.000
 S5A  C2   C7   C6   121.13  3.000
 S5A  C9   C8   C13  117.52  3.000
 S5A  C9   C8   C5   121.22  3.000
 S5A  C13  C8   C5   121.26  3.000
 S5A  H4   C10  C9   119.71  3.000
 S5A  H4   C10  C11  120.23  3.000
 S5A  C9   C10  C11  120.06  3.000
 S5A  H5   C13  C12  118.60  3.000
 S5A  H5   C13  C8   119.76  3.000
 S5A  C12  C13  C8   121.62  3.000
 S5A  H7   C    H6   105.82  3.000
 S5A  H7   C    C14  109.74  3.000
 S5A  H6   C    C14  106.70  3.000
 S5A  H7   C    C1   110.90  3.000
 S5A  H6   C    C1   109.62  3.000
 S5A  C14  C    C1   113.68  3.000
 S5A  C12  C11  O    117.98  3.000
 S5A  O    C11  C10  122.76  3.000
 S5A  C12  C11  C10  119.26  3.000
 S5A  H11  C12  C11  119.77  3.000
 S5A  H11  C12  C13  120.23  3.000
 S5A  C11  C12  C13  119.99  3.000
 S5A  O2   C14  O1   122.97  3.000
 S5A  O1   C14  C    111.97  3.000
 S5A  O2   C14  C    125.03  3.000
 S5A  C3   C2   C1   120.39  3.000
 S5A  C3   C2   C7   117.78  3.000
 S5A  C1   C2   C7   121.83  3.000
 S5A  H12  C3   C2   119.66  3.000
 S5A  H12  C3   C4   119.08  3.000
 S5A  C2   C3   C4   121.26  3.000
 S5A  H13  C9   C10  118.54  3.000
 S5A  H13  C9   C8   119.90  3.000
 S5A  C10  C9   C8   121.55  3.000
 S5A  H14  O1   C14  109.91  3.000
 S5A  H8   O    C11  110.38  3.000
 S5A  H10  C1   H9   106.49  3.000
 S5A  H10  C1   C2   109.31  3.000
 S5A  H9   C1   C2   110.35  3.000
 S5A  H10  C1   C    107.65  3.000
 S5A  H9   C1   C    109.90  3.000
 S5A  C2   C1   C    112.89  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
 S5A  CONST_01  C7   C2   C3   C4      0.00   0.0  0
 S5A  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 S5A  CONST_05  C2   C7   C6   C5      0.00   0.0  0
 S5A  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 S5A  CONST_07  C12  C13  C8   C5    180.00   0.0  0
 S5A  CONST_08  C10  C9   C8   C5    180.00   0.0  0
 S5A  CONST_09  C3   C2   C7   C6      0.00   0.0  0
 S5A  CONST_10  C3   C4   C5   C6      0.00   0.0  0
 S5A  CONST_13  C8   C5   C6   C7    180.00   0.0  0
 S5A  CONST_14  C3   C4   C5   C8    180.00   0.0  0
 S5A  CONST_15  C11  C12  C13  C8      0.00   0.0  0
 S5A  CONST_16  C11  C10  C9   C8      0.00   0.0  0
 S5A  CONST_17  C13  C8   C9   C10     0.00   0.0  0
 S5A  CONST_18  C13  C12  C11  C10     0.00   0.0  0
 S5A  CONST_19  C9   C8   C13  C12     0.00   0.0  0
 S5A  CONST_20  C9   C10  C11  C12     0.00   0.0  0
 S5A  CONST_21  C1   C2   C3   C4    180.00   0.0  0
 S5A  CONST_22  C1   C2   C7   C6    180.00   0.0  0
 S5A  CONST_23  O    C11  C12  C13   180.00   0.0  0
 S5A  CONST_24  C9   C10  C11  O     180.00   0.0  0
 S5A  CONST_25  H2   C6   C5   C4    180.00   0.0  0
 S5A  CONST_26  H3   C7   C6   C5    180.00   0.0  0
 S5A  CONST_27  H12  C3   C4   C5    180.00   0.0  0
 S5A  CONST_28  H5   C13  C8   C5      0.00   0.0  0
 S5A  CONST_29  H13  C9   C8   C5      0.00   0.0  0
 S5A  CONST_30  H1   C4   C5   C6    180.00   0.0  0
 S5A  CONST_31  H11  C12  C13  C8    180.00   0.0  0
 S5A  CONST_32  H4   C10  C9   C8    180.00   0.0  0
 S5A  CONST_33  H14  O1   C14  C     180.00   0.0  0
 S5A  Var_01    C    C1   C2   C7   -102.53  30.0  2
 S5A  Var_02    C2   C1   C    C14    69.05  30.0  1
 S5A  Var_03    O2   C14  C    C1     23.81  30.0  3

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
 S5A  plan-1  C5   0.020
 S5A  plan-1  C8   0.020
 S5A  plan-1  C10  0.020
 S5A  plan-1  C13  0.020
 S5A  plan-1  C11  0.020
 S5A  plan-1  C12  0.020
 S5A  plan-1  C9   0.020
 S5A  plan-1  H4   0.020
 S5A  plan-1  H5   0.020
 S5A  plan-1  H11  0.020
 S5A  plan-1  H13  0.020
 S5A  plan-1  O    0.020
 S5A  plan-2  C4   0.020
 S5A  plan-2  C5   0.020
 S5A  plan-2  C6   0.020
 S5A  plan-2  C7   0.020
 S5A  plan-2  C8   0.020
 S5A  plan-2  C2   0.020
 S5A  plan-2  C3   0.020
 S5A  plan-2  H1   0.020
 S5A  plan-2  H2   0.020
 S5A  plan-2  H3   0.020
 S5A  plan-2  H12  0.020
 S5A  plan-2  C1   0.020
 S5A  plan-3  C    0.020
 S5A  plan-3  C14  0.020
 S5A  plan-3  O1   0.020
 S5A  plan-3  O2   0.020
 S5A  plan-3  H14  0.020

