# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 16:49:05 2022
#   Inital geometry file: a 125 line input string
#   Ligand name: (2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[C@@H](Cc1ccc(OCc2csc(n2)c3ccc(Cl)cc3)cc1C)C(O)=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
 CTM  CTM  '(2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid'  ligand  50  29  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CTM
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
 CTM  N1    N   N      0  -0.413  -3.0563   0.0962   0.1681
 CTM  C2    C   CR5    0   0.018  -4.1337   0.7071  -0.2185
 CTM  S3    S   S2     0   0.249  -3.8342   2.2655  -0.9086
 CTM  C4    C   CR5    0   0.329  -1.9392   0.8383  -0.0638
 CTM  C5    C   CR15   0  -0.565  -2.1571   2.0487  -0.6428
 CTM  C6    C   C      0   0.369   8.0682  -0.5352   0.1702
 CTM  C7    C   CR6    0   0.096   4.3821   0.4275   0.8588
 CTM  C8    C   CH2    0  -0.561   5.8331   0.1397   1.1209
 CTM  C9    C   CR6    0   0.101  -5.4771   0.1449  -0.0913
 CTM  C10   C   CR6    0   0.072   3.9644   1.6470   0.3010
 CTM  C11   C   CH1    0  -0.025   6.5480  -0.4433  -0.1038
 CTM  C12   C   CR16   0  -0.403   2.6166   1.8526   0.0403
 CTM  C14   C   CR16   0  -0.282   3.4207  -0.5350   1.1297
 CTM  C15   C   CR16   0  -0.327  -6.6108   0.8529  -0.4883
 CTM  C16   C   CR16   0  -0.290  -5.6366  -1.1349   0.4429
 CTM  C17   C   CH2    0  -0.231  -0.6229   0.2578   0.3344
 CTM  C18   C   CR6    0   0.399   1.6647   0.8741   0.3211
 CTM  O19   O   O2     0  -0.482   0.3816   1.1898   0.0252
 CTM  C21   C   CR6    0  -0.050  -8.0064  -0.9706   0.1732
 CTM  C22   C   CR16   0  -0.388   2.0686  -0.3332   0.8754
 CTM  C23   C   CR16   0  -0.189  -7.8745   0.3026  -0.3593
 CTM  C24   C   CR16   0  -0.191  -6.8942  -1.6951   0.5771
 CTM  CL25  CL  CL     0  -0.117  -9.5815  -1.6660   0.3362
 CTM  O26   O   O2     0  -0.481   5.9400  -1.6721  -0.3961
 CTM  C28   C   CH2    0  -0.137   6.1964  -2.1496  -1.6924
 CTM  C29   C   CH3    0  -0.688   5.4055  -3.4202  -1.9141
 CTM  H5    H   HCR5   0   0.307  -1.4452   2.8078  -0.9228
 CTM  H8    H   HCH2   0   0.250   6.3602   1.0436   1.4271
 CTM  H8A   H   HCH2   0   0.244   5.9242  -0.5709   1.9480
 CTM  H11   H   HCH1   0   0.191   6.4083   0.2548  -0.9462
 CTM  H12   H   HCR6   0   0.249   2.2880   2.7934  -0.3868
 CTM  H14   H   HCR6   0   0.239   3.7296  -1.4781   1.5629
 CTM  H15   H   HCR6   0   0.266  -6.5281   1.8496  -0.9047
 CTM  H16   H   HCR6   0   0.271  -4.7681  -1.6984   0.7555
 CTM  H17   H   HCH2   0   0.249  -0.6366   0.0267   1.4069
 CTM  H17A  H   HCH2   0   0.249  -0.4669  -0.6897  -0.1964
 CTM  H22   H   HCR6   0   0.274   1.3651  -1.1210   1.1091
 CTM  H23   H   HCR6   0   0.288  -8.7451   0.8640  -0.6690
 CTM  H24   H   HCR6   0   0.286  -7.0050  -2.6870   0.9931
 CTM  H27   H   HCH3   0   0.245   5.7570   2.4029  -0.6435
 CTM  H27A  H   HCH3   0   0.251   4.4627   3.5860  -0.4886
 CTM  H27B  H   HCH3   0   0.247   5.4145   3.1175   0.9163
 CTM  H28   H   HCH2   0   0.182   5.9070  -1.3963  -2.4403
 CTM  H28A  H   HCH2   0   0.193   7.2650  -2.3459  -1.8395
 CTM  H29   H   HCH3   0   0.223   5.6990  -4.1993  -1.2089
 CTM  H29A  H   HCH3   0   0.223   4.3344  -3.2454  -1.8045
 CTM  H29B  H   HCH3   0   0.224   5.5824  -3.8002  -2.9205
 CTM  O13   O   O      0  -0.597   8.5622  -1.6605   0.3579
 CTM  C27   C   CH3    0  -0.751   4.9472   2.7437   0.0028
 CTM  O20   O   OC    -1  -0.618   8.6588   0.5638   0.2001

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
 CTM  N1   C2    aromatic  1.298  0.020  1.298
 CTM  N1   C4    aromatic  1.361  0.020  1.361
 CTM  C2   S3    aromatic  1.730  0.020  1.730
 CTM  C2   C9    single    1.462  0.020  1.462
 CTM  S3   C5    aromatic  1.712  0.020  1.712
 CTM  C4   C5    aromatic  1.359  0.020  1.359
 CTM  C4   C17   single    1.493  0.020  1.493
 CTM  C6   C11   single    1.547  0.020  1.547
 CTM  C6   O13   deloc     1.243  0.020  1.243
 CTM  C6   O20   deloc     1.248  0.020  1.248
 CTM  C7   C8    single    1.502  0.020  1.502
 CTM  C7   C10   aromatic  1.405  0.020  1.405
 CTM  C7   C14   aromatic  1.387  0.020  1.387
 CTM  C8   C11   single    1.533  0.020  1.533
 CTM  C9   C15   aromatic  1.394  0.020  1.394
 CTM  C9   C16   aromatic  1.396  0.020  1.396
 CTM  C10  C12   aromatic  1.388  0.020  1.388
 CTM  C10  C27   single    1.503  0.020  1.503
 CTM  C11  O26   single    1.402  0.020  1.402
 CTM  C12  C18   aromatic  1.394  0.020  1.394
 CTM  C14  C22   aromatic  1.390  0.020  1.390
 CTM  C15  C23   aromatic  1.384  0.020  1.384
 CTM  C16  C24   aromatic  1.383  0.020  1.383
 CTM  C17  O19   single    1.405  0.020  1.405
 CTM  C18  O19   single    1.354  0.020  1.354
 CTM  C18  C22   aromatic  1.388  0.020  1.388
 CTM  C21  C23   aromatic  1.386  0.020  1.386
 CTM  C21  C24   aromatic  1.387  0.020  1.387
 CTM  C21  CL25  single    1.729  0.020  1.729
 CTM  O26  C28   single    1.405  0.020  1.405
 CTM  C28  C29   single    1.513  0.020  1.513
 CTM  C5   H5    single    0.930  0.020  1.080
 CTM  C8   H8    single    0.970  0.020  1.090
 CTM  C8   H8A   single    0.970  0.020  1.090
 CTM  C11  H11   single    0.970  0.020  1.090
 CTM  C12  H12   single    0.930  0.020  1.080
 CTM  C14  H14   single    0.930  0.020  1.080
 CTM  C15  H15   single    0.930  0.020  1.080
 CTM  C16  H16   single    0.930  0.020  1.080
 CTM  C17  H17   single    0.970  0.020  1.090
 CTM  C17  H17A  single    0.970  0.020  1.090
 CTM  C22  H22   single    0.930  0.020  1.080
 CTM  C23  H23   single    0.930  0.020  1.080
 CTM  C24  H24   single    0.930  0.020  1.080
 CTM  C27  H27   single    0.970  0.020  1.090
 CTM  C27  H27A  single    0.970  0.020  1.090
 CTM  C27  H27B  single    0.970  0.020  1.090
 CTM  C28  H28   single    0.970  0.020  1.090
 CTM  C28  H28A  single    0.970  0.020  1.090
 CTM  C29  H29   single    0.970  0.020  1.090
 CTM  C29  H29A  single    0.970  0.020  1.090
 CTM  C29  H29B  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
 CTM  C4    N1   C2    111.97  3.000
 CTM  C9    C2   S3    122.69  3.000
 CTM  C9    C2   N1    123.78  3.000
 CTM  S3    C2   N1    113.52  3.000
 CTM  C5    S3   C2     89.63  3.000
 CTM  C17   C4   C5    126.96  3.000
 CTM  C17   C4   N1    117.79  3.000
 CTM  C5    C4   N1    115.25  3.000
 CTM  H5    C5   C4    129.20  3.000
 CTM  H5    C5   S3    121.17  3.000
 CTM  C4    C5   S3    109.63  3.000
 CTM  O20   C6   O13   127.26  3.000
 CTM  O20   C6   C11   114.64  3.000
 CTM  O13   C6   C11   118.09  3.000
 CTM  C14   C7   C10   118.29  3.000
 CTM  C14   C7   C8    120.16  3.000
 CTM  C10   C7   C8    121.52  3.000
 CTM  H8A   C8   H8    106.61  3.000
 CTM  H8A   C8   C11   108.54  3.000
 CTM  H8    C8   C11   108.31  3.000
 CTM  H8A   C8   C7    109.68  3.000
 CTM  H8    C8   C7    110.93  3.000
 CTM  C11   C8   C7    112.57  3.000
 CTM  C16   C9   C15   118.79  3.000
 CTM  C16   C9   C2    119.40  3.000
 CTM  C15   C9   C2    121.81  3.000
 CTM  C27   C10  C12   119.33  3.000
 CTM  C27   C10  C7    121.20  3.000
 CTM  C12   C10  C7    119.47  3.000
 CTM  H11   C11  O26   109.92  3.000
 CTM  H11   C11  C8    108.08  3.000
 CTM  O26   C11  C8    107.32  3.000
 CTM  H11   C11  C6    107.29  3.000
 CTM  O26   C11  C6    114.26  3.000
 CTM  C8    C11  C6    109.83  3.000
 CTM  H12   C12  C18   118.79  3.000
 CTM  H12   C12  C10   119.79  3.000
 CTM  C18   C12  C10   121.43  3.000
 CTM  H14   C14  C22   118.49  3.000
 CTM  H14   C14  C7    118.99  3.000
 CTM  C22   C14  C7    122.52  3.000
 CTM  H15   C15  C23   118.11  3.000
 CTM  H15   C15  C9    120.97  3.000
 CTM  C23   C15  C9    120.92  3.000
 CTM  H16   C16  C24   119.41  3.000
 CTM  H16   C16  C9    119.77  3.000
 CTM  C24   C16  C9    120.82  3.000
 CTM  H17A  C17  H17   107.02  3.000
 CTM  H17A  C17  O19   111.39  3.000
 CTM  H17   C17  O19   111.33  3.000
 CTM  H17A  C17  C4    109.41  3.000
 CTM  H17   C17  C4    109.37  3.000
 CTM  O19   C17  C4    108.29  3.000
 CTM  C22   C18  O19   124.45  3.000
 CTM  C22   C18  C12   119.48  3.000
 CTM  O19   C18  C12   116.07  3.000
 CTM  C18   O19  C17   118.35  3.000
 CTM  CL25  C21  C24   119.51  3.000
 CTM  CL25  C21  C23   119.48  3.000
 CTM  C24   C21  C23   121.01  3.000
 CTM  H22   C22  C18   122.02  3.000
 CTM  H22   C22  C14   119.15  3.000
 CTM  C18   C22  C14   118.82  3.000
 CTM  H23   C23  C21   120.68  3.000
 CTM  H23   C23  C15   120.13  3.000
 CTM  C21   C23  C15   119.19  3.000
 CTM  H24   C24  C21   120.59  3.000
 CTM  H24   C24  C16   120.13  3.000
 CTM  C21   C24  C16   119.28  3.000
 CTM  C28   O26  C11   114.28  3.000
 CTM  H28A  C28  H28   106.72  3.000
 CTM  H28A  C28  C29   109.84  3.000
 CTM  H28   C28  C29   109.75  3.000
 CTM  H28A  C28  O26   111.26  3.000
 CTM  H28   C28  O26   110.27  3.000
 CTM  C29   C28  O26   108.98  3.000
 CTM  H29B  C29  H29A  107.93  3.000
 CTM  H29B  C29  H29   107.71  3.000
 CTM  H29A  C29  H29   108.28  3.000
 CTM  H29B  C29  C28   110.07  3.000
 CTM  H29A  C29  C28   111.35  3.000
 CTM  H29   C29  C28   111.37  3.000
 CTM  H27B  C27  H27A  107.65  3.000
 CTM  H27B  C27  H27   106.55  3.000
 CTM  H27A  C27  H27   107.74  3.000
 CTM  H27B  C27  C10   111.32  3.000
 CTM  H27A  C27  C10   111.29  3.000
 CTM  H27   C27  C10   112.04  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
 CTM  CONST_01  C5    S3   C2   N1      0.00   0.0  0
 CTM  CONST_02  C15   C9   C2   N1    180.00   0.0  0
 CTM  CONST_03  C16   C9   C2   N1      0.00   0.0  0
 CTM  CONST_04  S3    C5   C4   N1      0.00   0.0  0
 CTM  CONST_05  C5    C4   N1   C2      0.00   0.0  0
 CTM  CONST_06  C4    C5   S3   C2      0.00   0.0  0
 CTM  CONST_07  C23   C15  C9   C2    180.00   0.0  0
 CTM  CONST_08  C24   C16  C9   C2    180.00   0.0  0
 CTM  CONST_09  C4    N1   C2   S3      0.00   0.0  0
 CTM  CONST_10  C15   C9   C2   S3      0.00   0.0  0
 CTM  CONST_11  C16   C9   C2   S3    180.00   0.0  0
 CTM  CONST_12  C9    C2   N1   C4    180.00   0.0  0
 CTM  CONST_13  C9    C2   S3   C5    180.00   0.0  0
 CTM  CONST_14  C18   C12  C10  C7      0.00   0.0  0
 CTM  CONST_15  C18   C22  C14  C7      0.00   0.0  0
 CTM  CONST_16  C21   C23  C15  C9      0.00   0.0  0
 CTM  CONST_17  C21   C24  C16  C9      0.00   0.0  0
 CTM  CONST_18  C22   C14  C7   C10     0.00   0.0  0
 CTM  CONST_19  C22   C18  C12  C10     0.00   0.0  0
 CTM  CONST_20  C14   C7   C10  C12     0.00   0.0  0
 CTM  CONST_21  C14   C22  C18  C12     0.00   0.0  0
 CTM  CONST_22  C24   C16  C9   C15     0.00   0.0  0
 CTM  CONST_23  C24   C21  C23  C15     0.00   0.0  0
 CTM  CONST_24  C23   C15  C9   C16     0.00   0.0  0
 CTM  CONST_25  C23   C21  C24  C16     0.00   0.0  0
 CTM  CONST_26  C17   C4   N1   C2    180.00   0.0  0
 CTM  CONST_27  C17   C4   C5   S3    180.00   0.0  0
 CTM  CONST_28  C12   C10  C7   C8    180.00   0.0  0
 CTM  CONST_29  C22   C14  C7   C8    180.00   0.0  0
 CTM  CONST_30  O19   C18  C12  C10   180.00   0.0  0
 CTM  CONST_31  C27   C10  C7   C14   180.00   0.0  0
 CTM  CONST_32  O19   C18  C22  C14   180.00   0.0  0
 CTM  CONST_33  CL25  C21  C23  C15   180.00   0.0  0
 CTM  CONST_34  CL25  C21  C24  C16   180.00   0.0  0
 CTM  CONST_35  C27   C10  C12  C18   180.00   0.0  0
 CTM  CONST_36  H5    C5   C4   N1    180.00   0.0  0
 CTM  CONST_37  H15   C15  C9   C2      0.00   0.0  0
 CTM  CONST_38  H16   C16  C9   C2      0.00   0.0  0
 CTM  CONST_39  H12   C12  C10  C7    180.00   0.0  0
 CTM  CONST_40  H22   C22  C14  C7    180.00   0.0  0
 CTM  CONST_41  H23   C23  C15  C9    180.00   0.0  0
 CTM  CONST_42  H24   C24  C16  C9    180.00   0.0  0
 CTM  CONST_43  H14   C14  C7   C10   180.00   0.0  0
 CTM  Var_01    O19   C17  C4   N1   -179.17  30.0  2
 CTM  Var_02    C11   C8   C7   C10   -86.43  30.0  2
 CTM  Var_03    C22   C18  O19  C17     2.13  30.0  2
 CTM  Var_04    H27   C27  C10  C7     55.32  30.0  2
 CTM  Var_05    C29   C28  O26  C11  -175.83  30.0  3
 CTM  Var_06    H29   C29  C28  O26   -61.29  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 CTM  chir_01  C11  C6  C8  O26  positiv

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
 CTM  plan-1  N1    0.020
 CTM  plan-1  C2    0.020
 CTM  plan-1  S3    0.020
 CTM  plan-1  C4    0.020
 CTM  plan-1  C5    0.020
 CTM  plan-1  C9    0.020
 CTM  plan-1  C17   0.020
 CTM  plan-1  H5    0.020
 CTM  plan-2  C7    0.020
 CTM  plan-2  C8    0.020
 CTM  plan-2  C10   0.020
 CTM  plan-2  C12   0.020
 CTM  plan-2  C14   0.020
 CTM  plan-2  C18   0.020
 CTM  plan-2  O19   0.020
 CTM  plan-2  C22   0.020
 CTM  plan-2  H12   0.020
 CTM  plan-2  H14   0.020
 CTM  plan-2  H22   0.020
 CTM  plan-2  C27   0.020
 CTM  plan-3  C2    0.020
 CTM  plan-3  C9    0.020
 CTM  plan-3  C15   0.020
 CTM  plan-3  C16   0.020
 CTM  plan-3  C21   0.020
 CTM  plan-3  C23   0.020
 CTM  plan-3  C24   0.020
 CTM  plan-3  CL25  0.020
 CTM  plan-3  H15   0.020
 CTM  plan-3  H16   0.020
 CTM  plan-3  H23   0.020
 CTM  plan-3  H24   0.020
 CTM  plan-4  C6    0.020
 CTM  plan-4  C11   0.020
 CTM  plan-4  O13   0.020
 CTM  plan-4  O20   0.020

