# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 00:00:32 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1O)\C=C\C(=O)OCCc2ccccc2
#
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
 PWF  PWF  '2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate'  ligand  40  22  .  2021-08-20  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PWF
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
 PWF  CAA  C  CH3   0  -0.400   6.3749   2.4621  -0.0894
 PWF  OAP  O  O2    0  -0.487   6.5215   1.0581  -0.1011
 PWF  CAV  C  CR6   0   0.324   5.4121   0.2904  -0.0901
 PWF  CAM  C  CR16  0  -0.421   4.1094   0.7489  -0.0727
 PWF  CAT  C  CR6   0   0.289   5.6641  -1.0917  -0.0987
 PWF  OAC  O  OH1   0  -0.609   6.9186  -1.5667  -0.1158
 PWF  CAL  C  CR16  0  -0.299   4.5987  -1.9788  -0.0905
 PWF  CAK  C  CR16  0  -0.305   3.2963  -1.5123  -0.0740
 PWF  CAS  C  CR6   0   0.164   3.0285  -0.1451  -0.0646
 PWF  CAE  C  C1    0  -0.194   1.6836   0.4040  -0.0482
 PWF  CAD  C  C1    0  -0.422   0.5287  -0.2741  -0.0360
 PWF  CAR  C  C     0   0.604  -0.7525   0.4420  -0.0226
 PWF  OAB  O  O     0  -0.457  -0.8863   1.6444  -0.0195
 PWF  OAQ  O  O2    0  -0.470  -1.7778  -0.4069  -0.0140
 PWF  CAN  C  CH2   0  -0.136  -3.0947   0.1455  -0.0071
 PWF  CAO  C  CH2   0  -0.537  -4.0809  -1.0076  -0.0051
 PWF  CAU  C  CR6   0   0.128  -5.4911  -0.4846   0.0006
 PWF  CAI  C  CR16  0  -0.279  -6.1456  -0.2167   1.1991
 PWF  CAG  C  CR16  0  -0.207  -7.4296   0.3077   1.2069
 PWF  CAF  C  CR16  0  -0.238  -8.0797   0.5750   0.0109
 PWF  CAH  C  CR16  0  -0.207  -7.4380   0.3113  -1.1903
 PWF  CAJ  C  CR16  0  -0.282  -6.1539  -0.2128  -1.1926
 PWF  H1   H  HCH3  0   0.220   5.8350   2.8210  -0.9692
 PWF  H2   H  HCH3  0   0.221   5.8593   2.8081   0.8098
 PWF  H3   H  HCH3  0   0.253   7.3772   2.8804  -0.1002
 PWF  H4   H  HCR6  0   0.259   3.9071   1.8125  -0.0649
 PWF  H5   H  HOH1  0   0.460   7.5463  -0.8347  -0.1170
 PWF  H6   H  HCR6  0   0.254   4.7978  -3.0424  -0.0987
 PWF  H7   H  HCR6  0   0.228   2.4913  -2.2337  -0.0700
 PWF  H8   H  H     0   0.244   1.6243   1.4883  -0.0467
 PWF  H10  H  H     0   0.245   0.4920  -1.3561  -0.0364
 PWF  H12  H  HCH2  0   0.227  -3.2351   0.7739   0.8762
 PWF  H13  H  HCH2  0   0.227  -3.2420   0.7770  -0.8870
 PWF  H14  H  HCH2  0   0.243  -3.9144  -1.6347  -0.8839
 PWF  H15  H  HCH2  0   0.247  -3.9082  -1.6370   0.8707
 PWF  H16  H  HCR6  0   0.220  -5.6485  -0.4273   2.1387
 PWF  H17  H  HCR6  0   0.226  -7.9242   0.5045   2.1490
 PWF  H18  H  HCR6  0   0.226  -9.0819   0.9830   0.0151
 PWF  H19  H  HCR6  0   0.225  -7.9389   0.5111  -2.1286
 PWF  H20  H  HCR6  0   0.217  -5.6624  -0.4203  -2.1360

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
 PWF  OAC  CAT  single    1.341  0.020  1.341
 PWF  CAA  OAP  single    1.412  0.020  1.412
 PWF  CAT  CAL  aromatic  1.386  0.020  1.386
 PWF  CAT  CAV  aromatic  1.405  0.020  1.405
 PWF  OAP  CAV  single    1.349  0.020  1.349
 PWF  CAL  CAK  aromatic  1.384  0.020  1.384
 PWF  CAV  CAM  aromatic  1.381  0.020  1.381
 PWF  CAK  CAS  aromatic  1.393  0.020  1.393
 PWF  CAM  CAS  aromatic  1.403  0.020  1.403
 PWF  CAS  CAE  single    1.453  0.020  1.453
 PWF  CAE  CAD  double    1.339  0.020  1.339
 PWF  CAD  CAR  single    1.468  0.020  1.468
 PWF  CAR  OAB  double    1.210  0.020  1.210
 PWF  CAR  OAQ  single    1.331  0.020  1.331
 PWF  CAN  OAQ  single    1.428  0.020  1.428
 PWF  CAN  CAO  single    1.517  0.020  1.517
 PWF  CAO  CAU  single    1.504  0.020  1.504
 PWF  CAU  CAJ  aromatic  1.392  0.020  1.392
 PWF  CAU  CAI  aromatic  1.392  0.020  1.392
 PWF  CAJ  CAH  aromatic  1.387  0.020  1.387
 PWF  CAI  CAG  aromatic  1.387  0.020  1.387
 PWF  CAH  CAF  aromatic  1.387  0.020  1.387
 PWF  CAG  CAF  aromatic  1.387  0.020  1.387
 PWF  CAA  H1   single    0.970  0.020  1.090
 PWF  CAA  H2   single    0.970  0.020  1.090
 PWF  CAA  H3   single    0.970  0.020  1.090
 PWF  CAM  H4   single    0.930  0.020  1.080
 PWF  OAC  H5   single    0.850  0.020  0.980
 PWF  CAL  H6   single    0.930  0.020  1.080
 PWF  CAK  H7   single    0.930  0.020  1.080
 PWF  CAE  H8   single    0.930  0.020  1.080
 PWF  CAD  H10  single    0.930  0.020  1.080
 PWF  CAN  H12  single    0.970  0.020  1.090
 PWF  CAN  H13  single    0.970  0.020  1.090
 PWF  CAO  H14  single    0.970  0.020  1.090
 PWF  CAO  H15  single    0.970  0.020  1.090
 PWF  CAI  H16  single    0.930  0.020  1.080
 PWF  CAG  H17  single    0.930  0.020  1.080
 PWF  CAF  H18  single    0.930  0.020  1.080
 PWF  CAH  H19  single    0.930  0.020  1.080
 PWF  CAJ  H20  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
 PWF  H3   CAA  H2   108.76  3.000
 PWF  H3   CAA  H1   108.75  3.000
 PWF  H2   CAA  H1   108.99  3.000
 PWF  H3   CAA  OAP  106.69  3.000
 PWF  H2   CAA  OAP  111.76  3.000
 PWF  H1   CAA  OAP  111.79  3.000
 PWF  CAV  OAP  CAA  118.71  3.000
 PWF  CAT  CAV  CAM  119.73  3.000
 PWF  CAM  CAV  OAP  125.93  3.000
 PWF  CAT  CAV  OAP  114.34  3.000
 PWF  H4   CAM  CAS  118.82  3.000
 PWF  H4   CAM  CAV  120.16  3.000
 PWF  CAS  CAM  CAV  121.02  3.000
 PWF  CAL  CAT  OAC  119.48  3.000
 PWF  CAL  CAT  CAV  119.44  3.000
 PWF  OAC  CAT  CAV  121.07  3.000
 PWF  H5   OAC  CAT  109.88  3.000
 PWF  H6   CAL  CAK  120.32  3.000
 PWF  H6   CAL  CAT  119.17  3.000
 PWF  CAK  CAL  CAT  120.51  3.000
 PWF  H7   CAK  CAS  120.78  3.000
 PWF  H7   CAK  CAL  118.42  3.000
 PWF  CAS  CAK  CAL  120.79  3.000
 PWF  CAE  CAS  CAK  123.29  3.000
 PWF  CAE  CAS  CAM  118.20  3.000
 PWF  CAK  CAS  CAM  118.51  3.000
 PWF  H8   CAE  CAD  117.29  3.000
 PWF  H8   CAE  CAS  115.34  3.000
 PWF  CAD  CAE  CAS  127.37  3.000
 PWF  H10  CAD  CAR  117.26  3.000
 PWF  H10  CAD  CAE  122.37  3.000
 PWF  CAR  CAD  CAE  120.38  3.000
 PWF  OAQ  CAR  OAB  123.27  3.000
 PWF  OAQ  CAR  CAD  111.18  3.000
 PWF  OAB  CAR  CAD  125.55  3.000
 PWF  CAN  OAQ  CAR  117.62  3.000
 PWF  H13  CAN  H12  107.53  3.000
 PWF  H13  CAN  CAO  110.65  3.000
 PWF  H12  CAN  CAO  110.63  3.000
 PWF  H13  CAN  OAQ  110.11  3.000
 PWF  H12  CAN  OAQ  110.16  3.000
 PWF  CAO  CAN  OAQ  107.78  3.000
 PWF  H15  CAO  H14  106.87  3.000
 PWF  H15  CAO  CAU  110.22  3.000
 PWF  H14  CAO  CAU  110.22  3.000
 PWF  H15  CAO  CAN  109.65  3.000
 PWF  H14  CAO  CAN  109.64  3.000
 PWF  CAU  CAO  CAN  110.19  3.000
 PWF  CAJ  CAU  CAI  118.47  3.000
 PWF  CAI  CAU  CAO  120.74  3.000
 PWF  CAJ  CAU  CAO  120.75  3.000
 PWF  H16  CAI  CAG  119.56  3.000
 PWF  H16  CAI  CAU  119.57  3.000
 PWF  CAG  CAI  CAU  120.87  3.000
 PWF  H17  CAG  CAF  120.09  3.000
 PWF  H17  CAG  CAI  119.79  3.000
 PWF  CAF  CAG  CAI  120.12  3.000
 PWF  H18  CAF  CAH  120.23  3.000
 PWF  H18  CAF  CAG  120.23  3.000
 PWF  CAH  CAF  CAG  119.55  3.000
 PWF  H19  CAH  CAJ  119.79  3.000
 PWF  H19  CAH  CAF  120.11  3.000
 PWF  CAJ  CAH  CAF  120.10  3.000
 PWF  H20  CAJ  CAH  119.58  3.000
 PWF  H20  CAJ  CAU  119.53  3.000
 PWF  CAH  CAJ  CAU  120.89  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
 PWF  CONST_01  CAK  CAL  CAT  CAV     0.00   0.0  0
 PWF  CONST_02  CAK  CAS  CAM  CAV     0.00   0.0  0
 PWF  CONST_03  CAL  CAT  CAV  CAM     0.00   0.0  0
 PWF  CONST_04  CAL  CAK  CAS  CAM     0.00   0.0  0
 PWF  CONST_05  CAS  CAK  CAL  CAT     0.00   0.0  0
 PWF  CONST_06  CAS  CAM  CAV  CAT     0.00   0.0  0
 PWF  CONST_07  CAF  CAH  CAJ  CAU     0.00   0.0  0
 PWF  CONST_08  CAF  CAG  CAI  CAU     0.00   0.0  0
 PWF  CONST_09  CAH  CAJ  CAU  CAI     0.00   0.0  0
 PWF  CONST_10  CAH  CAF  CAG  CAI     0.00   0.0  0
 PWF  CONST_11  CAJ  CAU  CAI  CAG     0.00   0.0  0
 PWF  CONST_12  CAJ  CAH  CAF  CAG     0.00   0.0  0
 PWF  CONST_13  CAL  CAT  CAV  OAP   180.00   0.0  0
 PWF  CONST_14  CAS  CAM  CAV  OAP   180.00   0.0  0
 PWF  CONST_15  CAE  CAS  CAM  CAV   180.00   0.0  0
 PWF  CONST_16  OAC  CAT  CAV  CAM   180.00   0.0  0
 PWF  CONST_17  CAK  CAL  CAT  OAC   180.00   0.0  0
 PWF  CONST_18  CAE  CAS  CAK  CAL   180.00   0.0  0
 PWF  CONST_19  CAH  CAJ  CAU  CAO   180.00   0.0  0
 PWF  CONST_20  CAG  CAI  CAU  CAO   180.00   0.0  0
 PWF  CONST_21  H6   CAL  CAT  CAV   180.00   0.0  0
 PWF  CONST_22  H7   CAK  CAS  CAM   180.00   0.0  0
 PWF  CONST_23  H4   CAM  CAV  CAT   180.00   0.0  0
 PWF  CONST_24  H19  CAH  CAJ  CAU   180.00   0.0  0
 PWF  CONST_25  H17  CAG  CAI  CAU   180.00   0.0  0
 PWF  CONST_26  H20  CAJ  CAU  CAI   180.00   0.0  0
 PWF  CONST_27  H18  CAF  CAG  CAI   180.00   0.0  0
 PWF  CONST_28  H16  CAI  CAG  CAF   180.00   0.0  0
 PWF  Var_01    CAT  CAV  OAP  CAA  -179.80  30.0  2
 PWF  Var_02    CAD  CAE  CAS  CAM  -179.87  30.0  2
 PWF  Var_03    CAJ  CAU  CAO  CAN    88.83  30.0  2
 PWF  Var_04    CAR  CAD  CAE  CAS  -179.89   0.0  2
 PWF  Var_05    CAU  CAO  CAN  OAQ  -179.93  30.0  3
 PWF  Var_06    H1   CAA  OAP  CAV   -61.28  30.0  3
 PWF  Var_07    OAB  CAR  CAD  CAE    -0.10  30.0  2
 PWF  Var_08    CAO  CAN  OAQ  CAR   179.72  30.0  1

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
 PWF  plan-1  OAP  0.020
 PWF  plan-1  CAV  0.020
 PWF  plan-1  CAM  0.020
 PWF  plan-1  CAT  0.020
 PWF  plan-1  OAC  0.020
 PWF  plan-1  CAL  0.020
 PWF  plan-1  CAK  0.020
 PWF  plan-1  CAS  0.020
 PWF  plan-1  CAE  0.020
 PWF  plan-1  H4   0.020
 PWF  plan-1  H6   0.020
 PWF  plan-1  H7   0.020
 PWF  plan-2  CAO  0.020
 PWF  plan-2  CAU  0.020
 PWF  plan-2  CAI  0.020
 PWF  plan-2  CAG  0.020
 PWF  plan-2  CAF  0.020
 PWF  plan-2  CAH  0.020
 PWF  plan-2  CAJ  0.020
 PWF  plan-2  H16  0.020
 PWF  plan-2  H17  0.020
 PWF  plan-2  H18  0.020
 PWF  plan-2  H19  0.020
 PWF  plan-2  H20  0.020
 PWF  plan-3  CAS  0.020
 PWF  plan-3  CAE  0.020
 PWF  plan-3  CAD  0.020
 PWF  plan-3  CAR  0.020
 PWF  plan-3  H8   0.020
 PWF  plan-3  H10  0.020
 PWF  plan-4  CAD  0.020
 PWF  plan-4  CAR  0.020
 PWF  plan-4  OAB  0.020
 PWF  plan-4  OAQ  0.020

