# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 00:35:19 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: {4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1c(O)c(ccc1OCCCOc2ccc(OCC(O)=O)cc2)C(C)=O
#
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
 L41  L41  '{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid'  ligand  55  29  .  2021-08-13  2021-08-13  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L41
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
 L41  C1    C  CR6   0  -0.103  -4.9320  -0.6177  -0.2723
 L41  C2    C  CR6   0   0.384  -3.8014   0.2051  -0.2388
 L41  C3    C  CR6   0   0.351  -6.1839  -0.0259  -0.0963
 L41  C4    C  CH2   0  -0.468  -4.7992  -2.1062  -0.4404
 L41  C5    C  CR16  0  -0.394  -3.9098   1.5923  -0.0666
 L41  O6    O  O2    0  -0.458  -2.6271  -0.4203  -0.3791
 L41  C7    C  CR6   0  -0.196  -6.3177   1.3739   0.0846
 L41  O8    O  OH1   0  -0.625  -7.2522  -0.8209  -0.1003
 L41  C9    C  CH2   0  -0.418  -4.5444  -2.8324   0.8826
 L41  C10   C  CR16  0  -0.288  -5.1565   2.1509   0.0892
 L41  C11   C  CH2   0  -0.181  -1.4165   0.3116  -0.2702
 L41  C12   C  C     0   0.425  -7.6385   1.9695   0.2627
 L41  C13   C  CH3   0  -0.667  -4.3976  -4.3355   0.6952
 L41  C14   C  CH2   0  -0.493  -0.2766  -0.6852  -0.3219
 L41  C15   C  CH3   0  -0.793  -7.7616   3.4547   0.4474
 L41  O16   O  O     0  -0.471  -8.6527   1.2691   0.2608
 L41  C17   C  CH2   0  -0.175   1.0541   0.0298  -0.1944
 L41  O18   O  O2    0  -0.480   2.0735  -0.9503  -0.2280
 L41  C19   C  CR6   0   0.367   3.3621  -0.5490  -0.1420
 L41  C20   C  CR16  0  -0.363   3.7707   0.7780  -0.0232
 L41  C21   C  CR16  0  -0.335   4.3298  -1.5477  -0.1764
 L41  C22   C  CR16  0  -0.332   5.1201   1.0870   0.0565
 L41  C23   C  CR16  0  -0.359   5.6796  -1.2387  -0.0964
 L41  C24   C  CR6   0   0.362   6.0859   0.0877   0.0210
 L41  O25   O  O2    0  -0.470   7.3770   0.4950   0.1053
 L41  C26   C  CH2   0  -0.291   8.3796  -0.4788   0.0870
 L41  C27   C  C     0   0.511   9.7074   0.2298   0.2021
 L41  O28   O  OH1   0  -0.591  10.6966  -0.6511   0.2022
 L41  O29   O  O     0  -0.424   9.8505   1.4195   0.2787
 L41  H4    H  HCH2  0   0.237  -5.7027  -2.5089  -0.9019
 L41  H4A   H  HCH2  0   0.235  -3.9847  -2.3301  -1.1322
 L41  H5    H  HCR6  0   0.282  -3.0400   2.2326  -0.0522
 L41  HO8   H  HOH1  0   0.475  -8.0432  -0.2427   0.0249
 L41  H9    H  HCH2  0   0.223  -3.6410  -2.4307   1.3486
 L41  H9A   H  HCH2  0   0.221  -5.3664  -2.6265   1.5734
 L41  H10   H  HCR6  0   0.273  -5.2266   3.2218   0.2214
 L41  H11   H  HCH2  0   0.233  -1.3330   1.0352  -1.0880
 L41  H11A  H  HCH2  0   0.232  -1.3921   0.8679   0.6727
 L41  H13   H  HCH3  0   0.229  -4.1862  -4.8358   1.6409
 L41  H13A  H  HCH3  0   0.218  -5.3090  -4.7753   0.2862
 L41  H13B  H  HCH3  0   0.217  -3.5823  -4.5701   0.0079
 L41  H14   H  HCH2  0   0.249  -0.3863  -1.4050   0.4928
 L41  H14A  H  HCH2  0   0.250  -0.3101  -1.2370  -1.2646
 L41  H15   H  HCH3  0   0.273  -7.3796   3.9869  -0.4251
 L41  H15A  H  HCH3  0   0.273  -8.8041   3.7271   0.5934
 L41  H15B  H  HCH3  0   0.271  -7.1861   3.7936   1.3094
 L41  H17   H  HCH2  0   0.225   1.1819   0.7482  -1.0131
 L41  H17A  H  HCH2  0   0.224   1.0928   0.5940   0.7454
 L41  H20   H  HCR6  0   0.282   3.0584   1.5906   0.0096
 L41  H21   H  HCR6  0   0.266   4.0261  -2.5832  -0.2681
 L41  H22   H  HCR6  0   0.267   5.4248   2.1221   0.1486
 L41  H23   H  HCR6  0   0.283   6.3910  -2.0524  -0.1279
 L41  H26   H  HCH2  0   0.272   8.2835  -1.1904   0.9169
 L41  H26A  H  HCH2  0   0.272   8.3742  -1.0644  -0.8414
 L41  HO28  H  HOH1  0   0.490  11.5514  -0.1988   0.2645

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
 L41  C3   C1    aromatic  1.396  0.020  1.396
 L41  C2   C1    aromatic  1.399  0.020  1.399
 L41  C1   C4    single    1.504  0.020  1.504
 L41  C5   C2    aromatic  1.402  0.020  1.402
 L41  C2   O6    single    1.338  0.020  1.338
 L41  C7   C3    aromatic  1.418  0.020  1.418
 L41  C3   O8    single    1.332  0.020  1.332
 L41  C4   C9    single    1.531  0.020  1.531
 L41  C4   H4    single    0.970  0.020  1.090
 L41  C4   H4A   single    0.970  0.020  1.090
 L41  C10  C5    aromatic  1.375  0.020  1.375
 L41  C5   H5    single    0.930  0.020  1.080
 L41  C11  O6    single    1.419  0.020  1.419
 L41  C12  C7    single    1.460  0.020  1.460
 L41  C10  C7    aromatic  1.397  0.020  1.397
 L41  O8   HO8   single    0.850  0.020  0.980
 L41  C9   C13   single    1.522  0.020  1.522
 L41  C9   H9    single    0.970  0.020  1.090
 L41  C9   H9A   single    0.970  0.020  1.090
 L41  C10  H10   single    0.930  0.020  1.080
 L41  C11  C14   single    1.515  0.020  1.515
 L41  C11  H11   single    0.970  0.020  1.090
 L41  C11  H11A  single    0.970  0.020  1.090
 L41  C15  C12   single    1.502  0.020  1.502
 L41  C12  O16   double    1.233  0.020  1.233
 L41  C13  H13   single    0.970  0.020  1.090
 L41  C13  H13A  single    0.970  0.020  1.090
 L41  C13  H13B  single    0.970  0.020  1.090
 L41  C14  C17   single    1.516  0.020  1.516
 L41  C14  H14   single    0.970  0.020  1.090
 L41  C14  H14A  single    0.970  0.020  1.090
 L41  C15  H15   single    0.970  0.020  1.090
 L41  C15  H15A  single    0.970  0.020  1.090
 L41  C15  H15B  single    0.970  0.020  1.090
 L41  O18  C17   single    1.415  0.020  1.415
 L41  C17  H17   single    0.970  0.020  1.090
 L41  C17  H17A  single    0.970  0.020  1.090
 L41  C19  O18   single    1.352  0.020  1.352
 L41  C20  C19   aromatic  1.394  0.020  1.394
 L41  C19  C21   aromatic  1.391  0.020  1.391
 L41  C22  C20   aromatic  1.387  0.020  1.387
 L41  C20  H20   single    0.930  0.020  1.080
 L41  C23  C21   aromatic  1.387  0.020  1.387
 L41  C21  H21   single    0.930  0.020  1.080
 L41  C22  C24   aromatic  1.390  0.020  1.390
 L41  C22  H22   single    0.930  0.020  1.080
 L41  C24  C23   aromatic  1.392  0.020  1.392
 L41  C23  H23   single    0.930  0.020  1.080
 L41  O25  C24   single    1.356  0.020  1.356
 L41  O25  C26   single    1.398  0.020  1.398
 L41  C26  C27   single    1.509  0.020  1.509
 L41  C26  H26   single    0.970  0.020  1.090
 L41  C26  H26A  single    0.970  0.020  1.090
 L41  C27  O29   double    1.201  0.020  1.201
 L41  C27  O28   single    1.325  0.020  1.325
 L41  O28  HO28  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
 L41  C4    C1   C3    120.86  3.000
 L41  C4    C1   C2    120.90  3.000
 L41  C3    C1   C2    118.20  3.000
 L41  O6    C2   C5    122.91  3.000
 L41  O6    C2   C1    115.59  3.000
 L41  C5    C2   C1    121.50  3.000
 L41  O8    C3   C7    120.94  3.000
 L41  O8    C3   C1    117.78  3.000
 L41  C7    C3   C1    121.29  3.000
 L41  H4A   C4   H4    105.90  3.000
 L41  H4A   C4   C9    109.04  3.000
 L41  H4    C4   C9    109.16  3.000
 L41  H4A   C4   C1    109.85  3.000
 L41  H4    C4   C1    109.84  3.000
 L41  C9    C4   C1    112.81  3.000
 L41  H5    C5   C10   119.20  3.000
 L41  H5    C5   C2    121.73  3.000
 L41  C10   C5   C2    119.07  3.000
 L41  C11   O6   C2    119.98  3.000
 L41  C12   C7   C10   121.64  3.000
 L41  C10   C7   C3    118.10  3.000
 L41  C12   C7   C3    120.25  3.000
 L41  HO8   O8   C3    107.02  3.000
 L41  H9A   C9   H9    106.43  3.000
 L41  H9A   C9   C13   109.66  3.000
 L41  H9    C9   C13   109.62  3.000
 L41  H9A   C9   C4    109.37  3.000
 L41  H9    C9   C4    109.38  3.000
 L41  C13   C9   C4    112.22  3.000
 L41  H10   C10  C7    119.82  3.000
 L41  H10   C10  C5    118.36  3.000
 L41  C7    C10  C5    121.82  3.000
 L41  H11A  C11  H11   107.80  3.000
 L41  H11A  C11  C14   110.29  3.000
 L41  H11   C11  C14   110.60  3.000
 L41  H11A  C11  O6    110.31  3.000
 L41  H11   C11  O6    110.40  3.000
 L41  C14   C11  O6    107.45  3.000
 L41  O16   C12  C15   119.65  3.000
 L41  O16   C12  C7    120.83  3.000
 L41  C15   C12  C7    119.52  3.000
 L41  H13B  C13  H13A  107.52  3.000
 L41  H13B  C13  H13   107.61  3.000
 L41  H13A  C13  H13   107.58  3.000
 L41  H13B  C13  C9    111.21  3.000
 L41  H13A  C13  C9    111.31  3.000
 L41  H13   C13  C9    111.41  3.000
 L41  H14A  C14  H14   107.91  3.000
 L41  H14A  C14  C17   109.73  3.000
 L41  H14   C14  C17   109.64  3.000
 L41  H14A  C14  C11   109.79  3.000
 L41  H14   C14  C11   109.42  3.000
 L41  C17   C14  C11   110.31  3.000
 L41  H15B  C15  H15A  108.79  3.000
 L41  H15B  C15  H15   107.20  3.000
 L41  H15A  C15  H15   108.71  3.000
 L41  H15B  C15  C12   111.18  3.000
 L41  H15A  C15  C12   110.05  3.000
 L41  H15   C15  C12   110.82  3.000
 L41  H17A  C17  H17   107.37  3.000
 L41  H17A  C17  O18   110.56  3.000
 L41  H17   C17  O18   110.62  3.000
 L41  H17A  C17  C14   110.22  3.000
 L41  H17   C17  C14   110.40  3.000
 L41  O18   C17  C14   107.69  3.000
 L41  C19   O18  C17   118.66  3.000
 L41  C21   C19  C20   118.80  3.000
 L41  C21   C19  O18   116.63  3.000
 L41  C20   C19  O18   124.57  3.000
 L41  H20   C20  C22   118.16  3.000
 L41  H20   C20  C19   121.68  3.000
 L41  C22   C20  C19   120.16  3.000
 L41  H21   C21  C23   119.39  3.000
 L41  H21   C21  C19   119.57  3.000
 L41  C23   C21  C19   121.03  3.000
 L41  H22   C22  C24   119.59  3.000
 L41  H22   C22  C20   119.45  3.000
 L41  C24   C22  C20   120.96  3.000
 L41  H23   C23  C24   121.83  3.000
 L41  H23   C23  C21   118.09  3.000
 L41  C24   C23  C21   120.07  3.000
 L41  O25   C24  C23   124.69  3.000
 L41  O25   C24  C22   116.35  3.000
 L41  C23   C24  C22   118.97  3.000
 L41  C26   O25  C24   118.21  3.000
 L41  H26A  C26  H26   107.05  3.000
 L41  H26A  C26  C27   108.62  3.000
 L41  H26   C26  C27   108.89  3.000
 L41  H26A  C26  O25   112.28  3.000
 L41  H26   C26  O25   112.27  3.000
 L41  C27   C26  O25   107.63  3.000
 L41  O29   C27  O28   124.74  3.000
 L41  O28   C27  C26   110.16  3.000
 L41  O29   C27  C26   125.09  3.000
 L41  HO28  O28  C27   110.38  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
 L41  CONST_01  C10   C7   C3   C1      0.00   0.0  0
 L41  CONST_02  C10   C5   C2   C1      0.00   0.0  0
 L41  CONST_03  C7    C3   C1   C2      0.00   0.0  0
 L41  CONST_04  C7    C10  C5   C2      0.00   0.0  0
 L41  CONST_05  C5    C2   C1   C3      0.00   0.0  0
 L41  CONST_06  C5    C10  C7   C3      0.00   0.0  0
 L41  CONST_07  C24   C22  C20  C19     0.00   0.0  0
 L41  CONST_08  C24   C23  C21  C19     0.00   0.0  0
 L41  CONST_09  C23   C21  C19  C20     0.00   0.0  0
 L41  CONST_10  C23   C24  C22  C20     0.00   0.0  0
 L41  CONST_11  C22   C20  C19  C21     0.00   0.0  0
 L41  CONST_12  C22   C24  C23  C21     0.00   0.0  0
 L41  CONST_13  C12   C7   C3   C1    180.00   0.0  0
 L41  CONST_14  O8    C3   C1   C2    180.00   0.0  0
 L41  CONST_15  O6    C2   C1   C3    180.00   0.0  0
 L41  CONST_16  C7    C3   C1   C4    180.00   0.0  0
 L41  CONST_17  C5    C2   C1   C4    180.00   0.0  0
 L41  CONST_18  C12   C7   C10  C5    180.00   0.0  0
 L41  CONST_19  C10   C5   C2   O6    180.00   0.0  0
 L41  CONST_20  C10   C7   C3   O8    180.00   0.0  0
 L41  CONST_21  C22   C20  C19  O18   180.00   0.0  0
 L41  CONST_22  C23   C21  C19  O18   180.00   0.0  0
 L41  CONST_23  O25   C24  C22  C20   180.00   0.0  0
 L41  CONST_24  O25   C24  C23  C21   180.00   0.0  0
 L41  CONST_25  H5    C5   C2   C1    180.00   0.0  0
 L41  CONST_26  H10   C10  C5   C2    180.00   0.0  0
 L41  CONST_27  H22   C22  C20  C19   180.00   0.0  0
 L41  CONST_28  H23   C23  C21  C19   180.00   0.0  0
 L41  CONST_29  H21   C21  C19  C20   180.00   0.0  0
 L41  CONST_30  H20   C20  C19  C21   180.00   0.0  0
 L41  CONST_31  HO28  O28  C27  C26   180.00   0.0  0
 L41  Var_01    C9    C4   C1   C2     84.54  30.0  2
 L41  Var_02    C15   C12  C7   C3   -179.75  30.0  2
 L41  Var_03    C20   C19  O18  C17    -0.12  30.0  3
 L41  Var_04    C13   C9   C4   C1   -179.39  30.0  3
 L41  Var_05    C14   C11  O6   C2    173.90  30.0  1
 L41  Var_06    C27   C26  O25  C24  -179.62  30.0  3
 L41  Var_07    H15   C15  C12  C7     61.31  30.0  3
 L41  Var_08    H17   C17  O18  C19    58.68  30.0  3
 L41  Var_09    C17   C14  C11  O6   -179.36  30.0  3
 L41  Var_10    O18   C17  C14  C11   179.09  30.0  3
 L41  Var_11    O29   C27  C26  O25    -0.78  30.0  3
 L41  Var_12    H13   C13  C9   C4    178.25  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
 L41  plan-1  C1    0.020
 L41  plan-1  C2    0.020
 L41  plan-1  C3    0.020
 L41  plan-1  C4    0.020
 L41  plan-1  C5    0.020
 L41  plan-1  O6    0.020
 L41  plan-1  C7    0.020
 L41  plan-1  O8    0.020
 L41  plan-1  C10   0.020
 L41  plan-1  C12   0.020
 L41  plan-1  H5    0.020
 L41  plan-1  H10   0.020
 L41  plan-2  O18   0.020
 L41  plan-2  C19   0.020
 L41  plan-2  C20   0.020
 L41  plan-2  C21   0.020
 L41  plan-2  C22   0.020
 L41  plan-2  C23   0.020
 L41  plan-2  C24   0.020
 L41  plan-2  O25   0.020
 L41  plan-2  H20   0.020
 L41  plan-2  H21   0.020
 L41  plan-2  H22   0.020
 L41  plan-2  H23   0.020
 L41  plan-3  C7    0.020
 L41  plan-3  C12   0.020
 L41  plan-3  C15   0.020
 L41  plan-3  O16   0.020
 L41  plan-4  C26   0.020
 L41  plan-4  C27   0.020
 L41  plan-4  O28   0.020
 L41  plan-4  O29   0.020
 L41  plan-4  HO28  0.020

