# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:14:23 2022
#   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  54  29  .  2022-03-22  2022-03-22
;
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  -0.104  -4.9476  -0.6100  -0.3173
 L41  C2    C  CR6    0   0.384  -3.8101   0.2037  -0.2986
 L41  C3    C  CR6    0   0.351  -6.1941  -0.0054  -0.1463
 L41  C4    C  CH2    0  -0.468  -4.8275  -2.1020  -0.4624
 L41  C5    C  CR16   0  -0.394  -3.9066   1.5940  -0.1442
 L41  O6    O  O2     0  -0.458  -2.6413  -0.4328  -0.4348
 L41  C7    C  CR6    0  -0.196  -6.3158   1.3978   0.0154
 L41  O8    O  OH1    0  -0.625  -7.2691  -0.7913  -0.1354
 L41  C9    C  CH2    0  -0.418  -4.5748  -2.8084   0.8717
 L41  C10   C  CR16   0  -0.288  -5.1480   2.1650   0.0071
 L41  C11   C  CH2    0  -0.181  -1.4249   0.2906  -0.3304
 L41  C12   C  C      0   0.425  -7.6312   2.0062   0.1899
 L41  C13   C  CH3    0  -0.667  -4.4399  -4.3154   0.7087
 L41  C14   C  CH2    0  -0.493  -0.2917  -0.7138  -0.3779
 L41  C15   C  CH3    0  -0.793  -7.7422   3.4944   0.3561
 L41  O16   O  O      0  -0.471  -8.6508   1.3136   0.2008
 L41  C17   C  CH2    0  -0.174   1.0424  -0.0072  -0.2367
 L41  O18   O  O2     0  -0.482   2.0578  -0.9895  -0.2805
 L41  C19   C  CR6    0   0.359   3.3483  -0.5911  -0.1752
 L41  C20   C  CR16   0  -0.362   3.7573   0.7315  -0.0181
 L41  C21   C  CR16   0  -0.335   4.3166  -1.5879  -0.2294
 L41  C22   C  CR16   0  -0.341   5.1063   1.0365   0.0825
 L41  C23   C  CR16   0  -0.365   5.6664  -1.2820  -0.1290
 L41  C24   C  CR6    0   0.365   6.0790   0.0407   0.0305
 L41  O25   O  O2     0  -0.467   7.3615   0.4419   0.1401
 L41  C26   C  CH2    0  -0.329   8.3821  -0.5337   0.1154
 L41  C27   C  C      0   0.383   9.7636   0.1190   0.2928
 L41  O28   O  OC    -1  -0.623  10.7048  -0.6982   0.2789
 L41  O29   O  O      0  -0.593   9.8214   1.3497   0.4285
 L41  H4    H  HCH2   0   0.237  -5.7356  -2.5047  -0.9146
 L41  H4A   H  HCH2   0   0.235  -4.0169  -2.3437  -1.1527
 L41  H5    H  HCR6   0   0.282  -3.0314   2.2272  -0.1405
 L41  HO8   H  HOH1   0   0.475  -8.0544  -0.2048  -0.0136
 L41  H9    H  HCH2   0   0.223  -3.6672  -2.4061   1.3291
 L41  H9A   H  HCH2   0   0.220  -5.3935  -2.5851   1.5610
 L41  H10   H  HCR6   0   0.273  -5.2087   3.2381   0.1253
 L41  H11   H  HCH2   0   0.233  -1.3367   1.0094  -1.1519
 L41  H11A  H  HCH2   0   0.232  -1.3968   0.8515   0.6097
 L41  H13   H  HCH3   0   0.229  -4.2303  -4.8017   1.6621
 L41  H13A  H  HCH3   0   0.218  -5.3555  -4.7550   0.3088
 L41  H13B  H  HCH3   0   0.218  -3.6278  -4.5676   0.0239
 L41  H14   H  HCH2   0   0.249  -0.4117  -1.4360   0.4332
 L41  H14A  H  HCH2   0   0.250  -0.3217  -1.2616  -1.3230
 L41  H15   H  HCH3   0   0.273  -7.3533   4.0141  -0.5209
 L41  H15A  H  HCH3   0   0.273  -8.7825   3.7776   0.4969
 L41  H15B  H  HCH3   0   0.271  -7.1657   3.8375   1.2160
 L41  H17   H  HCH2   0   0.223   1.1759   0.7234  -1.0440
 L41  H17A  H  HCH2   0   0.223   1.0783   0.5439   0.7111
 L41  H20   H  HCR6   0   0.278   3.0455   1.5440   0.0289
 L41  H21   H  HCR6   0   0.262   4.0132  -2.6203  -0.3527
 L41  H22   H  HCR6   0   0.260   5.4088   2.0693   0.2053
 L41  H23   H  HCR6   0   0.276   6.3787  -2.0937  -0.1777
 L41  H26   H  HCH2   0   0.224   8.2335  -1.2736   0.9126
 L41  H26A  H  HCH2   0   0.223   8.3705  -1.0860  -0.8334

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    1.413  0.020  1.413
 L41  C17  H17   single    0.970  0.020  1.090
 L41  C17  H17A  single    0.970  0.020  1.090
 L41  C19  O18   single    1.355  0.020  1.355
 L41  C20  C19   aromatic  1.393  0.020  1.393
 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  1.388  0.020  1.388
 L41  C21  H21   single    0.930  0.020  1.080
 L41  C22  C24   aromatic  1.393  0.020  1.393
 L41  C22  H22   single    0.930  0.020  1.080
 L41  C24  C23   aromatic  1.395  0.020  1.395
 L41  C23  H23   single    0.930  0.020  1.080
 L41  O25  C24   single    1.348  0.020  1.348
 L41  O25  C26   single    1.412  0.020  1.412
 L41  C26  C27   single    1.538  0.020  1.538
 L41  C26  H26   single    0.970  0.020  1.090
 L41  C26  H26A  single    0.970  0.020  1.090
 L41  C27  O29   deloc     1.239  0.020  1.239
 L41  C27  O28   deloc     1.247  0.020  1.247

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    120.85  3.000
 L41  C4    C1   C2    120.90  3.000
 L41  C3    C1   C2    118.21  3.000
 L41  O6    C2   C5    122.89  3.000
 L41  O6    C2   C1    115.62  3.000
 L41  C5    C2   C1    121.49  3.000
 L41  O8    C3   C7    120.92  3.000
 L41  O8    C3   C1    117.79  3.000
 L41  C7    C3   C1    121.28  3.000
 L41  H4A   C4   H4    105.90  3.000
 L41  H4A   C4   C9    109.05  3.000
 L41  H4    C4   C9    109.16  3.000
 L41  H4A   C4   C1    109.88  3.000
 L41  H4    C4   C1    109.85  3.000
 L41  C9    C4   C1    112.77  3.000
 L41  H5    C5   C10   119.19  3.000
 L41  H5    C5   C2    121.73  3.000
 L41  C10   C5   C2    119.08  3.000
 L41  C11   O6   C2    119.92  3.000
 L41  C12   C7   C10   121.67  3.000
 L41  C10   C7   C3    118.10  3.000
 L41  C12   C7   C3    120.23  3.000
 L41  HO8   O8   C3    107.00  3.000
 L41  H9A   C9   H9    106.43  3.000
 L41  H9A   C9   C13   109.65  3.000
 L41  H9    C9   C13   109.62  3.000
 L41  H9A   C9   C4    109.37  3.000
 L41  H9    C9   C4    109.39  3.000
 L41  C13   C9   C4    112.23  3.000
 L41  H10   C10  C7    119.83  3.000
 L41  H10   C10  C5    118.35  3.000
 L41  C7    C10  C5    121.82  3.000
 L41  H11A  C11  H11   107.80  3.000
 L41  H11A  C11  C14   110.32  3.000
 L41  H11   C11  C14   110.57  3.000
 L41  H11A  C11  O6    110.26  3.000
 L41  H11   C11  O6    110.40  3.000
 L41  C14   C11  O6    107.51  3.000
 L41  O16   C12  C15   119.65  3.000
 L41  O16   C12  C7    120.82  3.000
 L41  C15   C12  C7    119.53  3.000
 L41  H13B  C13  H13A  107.52  3.000
 L41  H13B  C13  H13   107.60  3.000
 L41  H13A  C13  H13   107.57  3.000
 L41  H13B  C13  C9    111.21  3.000
 L41  H13A  C13  C9    111.33  3.000
 L41  H13   C13  C9    111.40  3.000
 L41  H14A  C14  H14   107.92  3.000
 L41  H14A  C14  C17   109.78  3.000
 L41  H14   C14  C17   109.61  3.000
 L41  H14A  C14  C11   109.81  3.000
 L41  H14   C14  C11   109.43  3.000
 L41  C17   C14  C11   110.26  3.000
 L41  H15B  C15  H15A  108.77  3.000
 L41  H15B  C15  H15   107.19  3.000
 L41  H15A  C15  H15   108.73  3.000
 L41  H15B  C15  C12   111.10  3.000
 L41  H15A  C15  C12   110.07  3.000
 L41  H15   C15  C12   110.90  3.000
 L41  H17A  C17  H17   107.29  3.000
 L41  H17A  C17  O18   110.63  3.000
 L41  H17   C17  O18   110.64  3.000
 L41  H17A  C17  C14   110.09  3.000
 L41  H17   C17  C14   110.42  3.000
 L41  O18   C17  C14   107.78  3.000
 L41  C19   O18  C17   118.53  3.000
 L41  C21   C19  C20   118.71  3.000
 L41  C21   C19  O18   116.71  3.000
 L41  C20   C19  O18   124.58  3.000
 L41  H20   C20  C22   118.17  3.000
 L41  H20   C20  C19   121.67  3.000
 L41  C22   C20  C19   120.17  3.000
 L41  H21   C21  C23   119.40  3.000
 L41  H21   C21  C19   119.51  3.000
 L41  C23   C21  C19   121.10  3.000
 L41  H22   C22  C24   119.40  3.000
 L41  H22   C22  C20   119.31  3.000
 L41  C24   C22  C20   121.29  3.000
 L41  H23   C23  C24   121.49  3.000
 L41  H23   C23  C21   118.18  3.000
 L41  C24   C23  C21   120.34  3.000
 L41  O25   C24  C23   124.95  3.000
 L41  O25   C24  C22   116.65  3.000
 L41  C23   C24  C22   118.40  3.000
 L41  C26   O25  C24   118.72  3.000
 L41  H26A  C26  H26   106.69  3.000
 L41  H26A  C26  C27   108.82  3.000
 L41  H26   C26  C27   108.90  3.000
 L41  H26A  C26  O25   110.80  3.000
 L41  H26   C26  O25   110.80  3.000
 L41  C27   C26  O25   110.72  3.000
 L41  O29   C27  O28   128.09  3.000
 L41  O28   C27  C26   113.49  3.000
 L41  O29   C27  C26   118.42  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  Var_01    C9   C4   C1   C2     84.48  30.0  2
 L41  Var_02    C15  C12  C7   C3   -179.83  30.0  2
 L41  Var_03    C20  C19  O18  C17     0.34  30.0  2
 L41  Var_04    C13  C9   C4   C1   -179.36  30.0  3
 L41  Var_05    C14  C11  O6   C2    174.00  30.0  2
 L41  Var_06    C27  C26  O25  C24  -178.40  30.0  3
 L41  Var_07    H15  C15  C12  C7     60.96  30.0  3
 L41  Var_08    H17  C17  O18  C19    59.03  30.0  3
 L41  Var_09    C17  C14  C11  O6   -178.63  30.0  3
 L41  Var_10    O18  C17  C14  C11   179.69  30.0  3
 L41  Var_11    O29  C27  C26  O25    -0.01  30.0  3
 L41  Var_12    H13  C13  C9   C4    178.28  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

