# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 02:20:10 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 4-fluoro-5-hexyl-2-phenoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCc1cc(O)c(Oc2ccccc2)cc1F
#
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
 W0I  W0I  4-fluoro-5-hexyl-2-phenoxyphenol  ligand  42  21  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_W0I
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
 W0I  CAA   C  CH3   0  -0.663  -8.3013   0.9211   0.9055
 W0I  FAC   F  F     0  -0.318  -0.7590   1.8884  -0.7011
 W0I  CAD   C  CR16  0  -0.267   6.0835   1.5954  -0.4029
 W0I  CAE   C  CR16  0  -0.249   5.8909   1.4972   0.9685
 W0I  CAF   C  CR16  0  -0.247   5.1807   0.9863  -1.2651
 W0I  CAG   C  CR16  0  -0.330   4.8008   0.8056   1.4789
 W0I  CAH   C  CR16  0  -0.317   4.0920   0.2832  -0.7692
 W0I  CAI   C  CR16  0  -0.430  -0.3404  -1.6316  -0.0714
 W0I  CAJ   C  CR16  0  -0.462   1.0613   0.7325   0.2035
 W0I  CAK   C  CH2   0  -0.418  -7.2574   0.5034  -0.1209
 W0I  CAL   C  CH2   0  -0.407  -5.8497   0.4325   0.4582
 W0I  CAM   C  CH2   0  -0.417  -4.7999   0.0146  -0.5635
 W0I  CAN   C  CH2   0  -0.413  -3.3896  -0.0230   0.0105
 W0I  CAO   C  CH2   0  -0.500  -2.3467  -0.4364  -1.0302
 W0I  OAP   O  O2    0  -0.503   2.8836  -0.5195   1.1595
 W0I  CAQ   C  CR6   0   0.291   0.9450  -1.6626   0.4550
 W0I  CAR   C  CR6   0   0.499  -0.2132   0.7145  -0.3256
 W0I  CAS   C  CR6   0   0.337   3.9080   0.1988   0.6063
 W0I  CAT   C  CR6   0  -0.062  -0.9490  -0.4481  -0.4807
 W0I  CAU   C  CR6   0   0.271   1.6446  -0.4630   0.5920
 W0I  H1AA  H  HCH3  0   0.226  -9.2970   0.9762   0.4637
 W0I  H2AA  H  HCH3  0   0.216  -8.3475   0.2120   1.7343
 W0I  H3AA  H  HCH3  0   0.216  -8.0721   1.9023   1.3258
 W0I  HOAB  H  HOH1  0   0.478   0.9818  -3.5518   0.7037
 W0I  HAD   H  HCR6  0   0.258   6.9317   2.1386  -0.7976
 W0I  HAE   H  HCR6  0   0.262   6.5875   1.9677   1.6501
 W0I  HAF   H  HCR6  0   0.263   5.3253   1.0506  -2.3357
 W0I  HAG   H  HCR6  0   0.270   4.6445   0.7321   2.5477
 W0I  HAH   H  HCR6  0   0.279   3.4002  -0.1968  -1.4499
 W0I  HAI   H  HCR6  0   0.277  -0.8852  -2.5629  -0.1868
 W0I  HAJ   H  HCR6  0   0.297   1.5925   1.6703   0.3120
 W0I  H1AK  H  HCH2  0   0.210  -7.5266  -0.4715  -0.5391
 W0I  H2AK  H  HCH2  0   0.210  -7.2677   1.2062  -0.9598
 W0I  H1AL  H  HCH2  0   0.207  -5.5801   1.4096   0.8741
 W0I  H2AL  H  HCH2  0   0.208  -5.8400  -0.2687   1.3003
 W0I  H1AM  H  HCH2  0   0.212  -5.0568  -0.9709  -0.9672
 W0I  H2AM  H  HCH2  0   0.211  -4.8240   0.7071  -1.4122
 W0I  H1AN  H  HCH2  0   0.223  -3.1345   0.9617   0.4128
 W0I  H2AN  H  HCH2  0   0.222  -3.3526  -0.7192   0.8543
 W0I  H1AO  H  HCH2  0   0.245  -2.5887  -1.4342  -1.4037
 W0I  H2AO  H  HCH2  0   0.243  -2.4053   0.2365  -1.8896
 W0I  OAB   O  OH1   0  -0.623   1.5617  -2.7953   0.8453

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
 W0I  OAB  CAQ   single    1.347  0.020  1.347
 W0I  CAE  CAG   aromatic  1.388  0.020  1.388
 W0I  CAE  CAD   aromatic  1.388  0.020  1.388
 W0I  CAG  CAS   aromatic  1.388  0.020  1.388
 W0I  CAD  CAF   aromatic  1.389  0.020  1.389
 W0I  CAQ  CAI   aromatic  1.389  0.020  1.389
 W0I  CAQ  CAU   aromatic  1.395  0.020  1.395
 W0I  CAS  OAP   single    1.368  0.020  1.368
 W0I  CAS  CAH   aromatic  1.390  0.020  1.390
 W0I  OAP  CAU   single    1.364  0.020  1.364
 W0I  CAF  CAH   aromatic  1.388  0.020  1.388
 W0I  CAI  CAT   aromatic  1.392  0.020  1.392
 W0I  CAU  CAJ   aromatic  1.386  0.020  1.386
 W0I  CAT  CAO   single    1.502  0.020  1.502
 W0I  CAT  CAR   aromatic  1.385  0.020  1.385
 W0I  CAJ  CAR   aromatic  1.380  0.020  1.380
 W0I  CAO  CAN   single    1.530  0.020  1.530
 W0I  CAR  FAC   single    1.348  0.020  1.348
 W0I  CAN  CAM   single    1.523  0.020  1.523
 W0I  CAK  CAA   single    1.522  0.020  1.522
 W0I  CAK  CAL   single    1.524  0.020  1.524
 W0I  CAM  CAL   single    1.523  0.020  1.523
 W0I  CAA  H1AA  single    0.970  0.020  1.090
 W0I  CAA  H2AA  single    0.970  0.020  1.090
 W0I  CAA  H3AA  single    0.970  0.020  1.090
 W0I  OAB  HOAB  single    0.850  0.020  0.980
 W0I  CAD  HAD   single    0.930  0.020  1.080
 W0I  CAE  HAE   single    0.930  0.020  1.080
 W0I  CAF  HAF   single    0.930  0.020  1.080
 W0I  CAG  HAG   single    0.930  0.020  1.080
 W0I  CAH  HAH   single    0.930  0.020  1.080
 W0I  CAI  HAI   single    0.930  0.020  1.080
 W0I  CAJ  HAJ   single    0.930  0.020  1.080
 W0I  CAK  H1AK  single    0.970  0.020  1.090
 W0I  CAK  H2AK  single    0.970  0.020  1.090
 W0I  CAL  H1AL  single    0.970  0.020  1.090
 W0I  CAL  H2AL  single    0.970  0.020  1.090
 W0I  CAM  H1AM  single    0.970  0.020  1.090
 W0I  CAM  H2AM  single    0.970  0.020  1.090
 W0I  CAN  H1AN  single    0.970  0.020  1.090
 W0I  CAN  H2AN  single    0.970  0.020  1.090
 W0I  CAO  H1AO  single    0.970  0.020  1.090
 W0I  CAO  H2AO  single    0.970  0.020  1.090

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
 W0I  H3AA  CAA  H2AA  107.48  3.000
 W0I  H3AA  CAA  H1AA  107.59  3.000
 W0I  H2AA  CAA  H1AA  107.56  3.000
 W0I  H3AA  CAA  CAK   111.24  3.000
 W0I  H2AA  CAA  CAK   111.26  3.000
 W0I  H1AA  CAA  CAK   111.51  3.000
 W0I  HAD   CAD  CAF   120.22  3.000
 W0I  HAD   CAD  CAE   120.32  3.000
 W0I  CAF   CAD  CAE   119.47  3.000
 W0I  HAE   CAE  CAG   119.37  3.000
 W0I  HAE   CAE  CAD   120.14  3.000
 W0I  CAG   CAE  CAD   120.49  3.000
 W0I  HAF   CAF  CAH   119.24  3.000
 W0I  HAF   CAF  CAD   120.07  3.000
 W0I  CAH   CAF  CAD   120.68  3.000
 W0I  HAG   CAG  CAS   119.87  3.000
 W0I  HAG   CAG  CAE   120.68  3.000
 W0I  CAS   CAG  CAE   119.46  3.000
 W0I  HAH   CAH  CAS   120.70  3.000
 W0I  HAH   CAH  CAF   120.08  3.000
 W0I  CAS   CAH  CAF   119.22  3.000
 W0I  HAI   CAI  CAT   118.61  3.000
 W0I  HAI   CAI  CAQ   119.05  3.000
 W0I  CAT   CAI  CAQ   122.33  3.000
 W0I  HAJ   CAJ  CAU   120.82  3.000
 W0I  HAJ   CAJ  CAR   120.17  3.000
 W0I  CAU   CAJ  CAR   119.01  3.000
 W0I  H2AK  CAK  H1AK  106.07  3.000
 W0I  H2AK  CAK  CAL   109.26  3.000
 W0I  H1AK  CAK  CAL   109.33  3.000
 W0I  H2AK  CAK  CAA   109.52  3.000
 W0I  H1AK  CAK  CAA   109.47  3.000
 W0I  CAL   CAK  CAA   112.95  3.000
 W0I  H2AL  CAL  H1AL  106.07  3.000
 W0I  H2AL  CAL  CAM   109.50  3.000
 W0I  H1AL  CAL  CAM   109.25  3.000
 W0I  H2AL  CAL  CAK   109.27  3.000
 W0I  H1AL  CAL  CAK   109.27  3.000
 W0I  CAM   CAL  CAK   113.23  3.000
 W0I  H2AM  CAM  H1AM  106.14  3.000
 W0I  H2AM  CAM  CAN   109.14  3.000
 W0I  H1AM  CAM  CAN   109.50  3.000
 W0I  H2AM  CAM  CAL   109.33  3.000
 W0I  H1AM  CAM  CAL   109.41  3.000
 W0I  CAN   CAM  CAL   113.08  3.000
 W0I  H2AN  CAN  H1AN  106.33  3.000
 W0I  H2AN  CAN  CAO   109.23  3.000
 W0I  H1AN  CAN  CAO   109.54  3.000
 W0I  H2AN  CAN  CAM   109.73  3.000
 W0I  H1AN  CAN  CAM   109.41  3.000
 W0I  CAO   CAN  CAM   112.42  3.000
 W0I  H2AO  CAO  H1AO  106.35  3.000
 W0I  H2AO  CAO  CAT   110.02  3.000
 W0I  H1AO  CAO  CAT   108.91  3.000
 W0I  H2AO  CAO  CAN   109.38  3.000
 W0I  H1AO  CAO  CAN   109.17  3.000
 W0I  CAT   CAO  CAN   112.80  3.000
 W0I  CAU   OAP  CAS   119.36  3.000
 W0I  CAU   CAQ  CAI   118.81  3.000
 W0I  CAU   CAQ  OAB   117.69  3.000
 W0I  CAI   CAQ  OAB   123.50  3.000
 W0I  CAT   CAR  CAJ   123.00  3.000
 W0I  CAJ   CAR  FAC   117.99  3.000
 W0I  CAT   CAR  FAC   119.01  3.000
 W0I  OAP   CAS  CAH   122.07  3.000
 W0I  CAH   CAS  CAG   120.68  3.000
 W0I  OAP   CAS  CAG   117.20  3.000
 W0I  CAR   CAT  CAO   121.94  3.000
 W0I  CAR   CAT  CAI   116.65  3.000
 W0I  CAO   CAT  CAI   121.40  3.000
 W0I  CAQ   CAU  OAP   117.43  3.000
 W0I  OAP   CAU  CAJ   122.33  3.000
 W0I  CAQ   CAU  CAJ   120.20  3.000
 W0I  HOAB  OAB  CAQ   109.99  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
 W0I  CONST_01  CAS   CAG  CAE  CAD     0.00   0.0  0
 W0I  CONST_02  CAS   CAH  CAF  CAD     0.00   0.0  0
 W0I  CONST_03  CAH   CAS  CAG  CAE     0.00   0.0  0
 W0I  CONST_04  CAH   CAF  CAD  CAE     0.00   0.0  0
 W0I  CONST_05  CAG   CAE  CAD  CAF     0.00   0.0  0
 W0I  CONST_06  CAG   CAS  CAH  CAF     0.00   0.0  0
 W0I  CONST_07  CAJ   CAU  CAQ  CAI     0.00   0.0  0
 W0I  CONST_08  CAJ   CAR  CAT  CAI     0.00   0.0  0
 W0I  CONST_09  CAR   CAT  CAI  CAQ     0.00   0.0  0
 W0I  CONST_10  CAR   CAJ  CAU  CAQ     0.00   0.0  0
 W0I  CONST_11  CAU   CAQ  CAI  CAT     0.00   0.0  0
 W0I  CONST_12  CAU   CAJ  CAR  CAT     0.00   0.0  0
 W0I  CONST_13  CAT   CAI  CAQ  OAB   180.00   0.0  0
 W0I  CONST_14  CAJ   CAU  CAQ  OAB   180.00   0.0  0
 W0I  CONST_15  CAI   CAT  CAR  FAC   180.00   0.0  0
 W0I  CONST_16  CAU   CAJ  CAR  FAC   180.00   0.0  0
 W0I  CONST_17  OAP   CAS  CAG  CAE   180.00   0.0  0
 W0I  CONST_18  OAP   CAS  CAH  CAF   180.00   0.0  0
 W0I  CONST_19  OAP   CAU  CAQ  CAI   180.00   0.0  0
 W0I  CONST_20  CAO   CAT  CAR  CAJ   180.00   0.0  0
 W0I  CONST_21  CAQ   CAI  CAT  CAO   180.00   0.0  0
 W0I  CONST_22  CAR   CAJ  CAU  OAP   180.00   0.0  0
 W0I  CONST_23  HAG   CAG  CAE  CAD   180.00   0.0  0
 W0I  CONST_24  HAH   CAH  CAF  CAD   180.00   0.0  0
 W0I  CONST_25  HAF   CAF  CAD  CAE   180.00   0.0  0
 W0I  CONST_26  HAE   CAE  CAD  CAF   180.00   0.0  0
 W0I  CONST_27  HAD   CAD  CAE  CAG   180.00   0.0  0
 W0I  CONST_28  HAJ   CAJ  CAU  CAQ   180.00   0.0  0
 W0I  CONST_29  HAI   CAI  CAT  CAR   180.00   0.0  0
 W0I  Var_01    CAN   CAO  CAT  CAI    99.20  30.0  2
 W0I  Var_02    CAT   CAO  CAN  CAM   178.78  30.0  1
 W0I  Var_03    CAM   CAL  CAK  CAA   179.98  30.0  3
 W0I  Var_04    CAN   CAM  CAL  CAK   178.62  30.0  1
 W0I  Var_05    CAO   CAN  CAM  CAL  -179.67  30.0  1
 W0I  Var_06    H1AA  CAA  CAK  CAL   179.30  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
 W0I  plan-1  CAD  0.020
 W0I  plan-1  CAE  0.020
 W0I  plan-1  CAF  0.020
 W0I  plan-1  CAG  0.020
 W0I  plan-1  CAH  0.020
 W0I  plan-1  OAP  0.020
 W0I  plan-1  CAS  0.020
 W0I  plan-1  HAD  0.020
 W0I  plan-1  HAE  0.020
 W0I  plan-1  HAF  0.020
 W0I  plan-1  HAG  0.020
 W0I  plan-1  HAH  0.020
 W0I  plan-2  FAC  0.020
 W0I  plan-2  CAI  0.020
 W0I  plan-2  CAJ  0.020
 W0I  plan-2  CAO  0.020
 W0I  plan-2  OAP  0.020
 W0I  plan-2  CAQ  0.020
 W0I  plan-2  CAR  0.020
 W0I  plan-2  CAT  0.020
 W0I  plan-2  CAU  0.020
 W0I  plan-2  HAI  0.020
 W0I  plan-2  HAJ  0.020
 W0I  plan-2  OAB  0.020

