# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 23:38:21 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1onc(c1COc2ccc(cc2)c3ccc4[nH]c(cc4c3)C(O)=O)c5c(Cl)cccc5Cl
#
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
 034  034  '5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid'  ligand  57  36  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_034
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
 034  C1    C   CH3    0  -0.649    6.0569  -3.7756  -1.8756
 034  C2    C   CH1    0  -0.377    5.1892  -3.6749  -0.6185
 034  C3    C   CH3    0  -0.651    5.7794  -4.4852   0.5366
 034  CL3   CL  CL     0  -0.104    3.2794   0.3327   2.9739
 034  C4    C   CR5    0   0.485    4.9711  -2.2520  -0.2364
 034  O5    O   O      0  -0.348    6.0199  -1.5544   0.2135
 034  N6    N   N      0  -0.141    5.6516  -0.2761   0.5017
 034  CL6   CL  CL     0  -0.103    4.0425   1.4922  -2.2265
 034  C7    C   CR5    0   0.226    4.3872  -0.2023   0.2179
 034  C8    C   CR5    0  -0.181    3.8856  -1.4400  -0.2622
 034  C9    C   CH2    0  -0.306    2.4894  -1.7020  -0.6831
 034  O10   O   O2     0  -0.467    1.6606  -1.3747   0.4186
 034  C11   C   CR6    0   0.377    0.3470  -1.1589   0.1978
 034  C12   C   CR16   0  -0.360   -0.3250  -1.5315  -0.9617
 034  C13   C   CR16   0  -0.305   -1.6824  -1.2652  -1.0879
 034  C14   C   CR6    0   0.072   -2.4059  -0.6334  -0.0794
 034  C15   C   CR16   0  -0.302   -1.7110  -0.2773   1.0815
 034  C16   C   CR16   0  -0.322   -0.3594  -0.5282   1.2217
 034  C17   C   C      0   0.076   -3.8454  -0.3414  -0.2349
 034  C18   C   C1     0  -0.339   -4.6818  -1.2545  -0.9166
 034  C19   C   C1     0  -0.295   -6.0284  -1.0221  -1.0988
 034  C20   C   CR5    0   0.334   -6.5583   0.1604  -0.5836
 034  N21   N   NR15   0  -0.711   -7.8230   0.6569  -0.6123
 034  C22   C   CR5    0   0.171   -7.8635   1.8672   0.0264
 034  C23   C   CR15   0  -0.443   -6.6085   2.1725   0.4836
 034  C24   C   CR5    0   0.092   -5.7521   1.0950   0.1084
 034  C25   C   C1     0  -0.420   -4.3887   0.8286   0.2749
 034  C26   C   C      0   0.362   -9.1520   2.6346   0.1361
 034  O27   O   O      0  -0.585   -9.0940   3.7225   0.7354
 034  O28   O   OC    -1  -0.603  -10.1484   2.0982  -0.3876
 034  C29   C   CR6    0   0.222    3.6193   1.0404   0.3952
 034  C30   C   CR6    0  -0.104    3.0524   1.3797   1.6208
 034  C32   C   CR16   0  -0.186    2.2968   2.5284   1.7818
 034  C33   C   CR16   0  -0.278    2.0961   3.3615   0.6925
 034  C34   C   CR16   0  -0.188    2.6361   3.0519  -0.5454
 034  C35   C   CR6    0  -0.122    3.3864   1.8955  -0.6782
 034  H1    H   HCH3   0   0.243    6.1423  -4.8179  -2.1828
 034  H1A   H   HCH3   0   0.241    5.6253  -3.2168  -2.7059
 034  H1B   H   HCH3   0   0.231    7.0638  -3.3969  -1.6956
 034  H2    H   HCH1   0   0.267    4.2025  -4.0831  -0.8551
 034  H3    H   HCH3   0   0.232    6.7775  -4.1353   0.8017
 034  H3A   H   HCH3   0   0.242    5.1500  -4.4351   1.4252
 034  H3B   H   HCH3   0   0.243    5.8613  -5.5321   0.2447
 034  H9    H   HCH2   0   0.243    2.2351  -1.0791  -1.5483
 034  H9A   H   HCH2   0   0.250    2.3586  -2.7460  -0.9857
 034  H12   H   HCR6   0   0.282    0.1857  -2.0247  -1.7778
 034  H13   H   HCR6   0   0.253   -2.1748  -1.5485  -2.0099
 034  H15   H   HCR6   0   0.252   -2.2379   0.1996   1.8989
 034  H16   H   HCR6   0   0.252    0.1600  -0.2397   2.1271
 034  H18   H   H      0   0.245   -4.2589  -2.1773  -1.2932
 034  H19   H   H      0   0.257   -6.6490  -1.7411  -1.6185
 034  H23   H   HCR5   0   0.240   -6.3319   3.0634   1.0247
 034  H25   H   H      0   0.242   -3.7579   1.5484   0.7838
 034  H32   H   HCR6   0   0.290    1.8695   2.7697   2.7449
 034  H33   H   HCR6   0   0.284    1.5080   4.2614   0.8095
 034  H34   H   HCR6   0   0.291    2.4759   3.7000  -1.3955
 034  HN21  H   HNR5   0   0.395   -8.6283   0.2269  -1.0374

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
 034  C2   C1    single    1.531  0.020  1.531
 034  C1   H1    single    0.970  0.020  1.090
 034  C1   H1A   single    0.970  0.020  1.090
 034  C1   H1B   single    0.970  0.020  1.090
 034  C4   C2    single    1.489  0.020  1.489
 034  C2   C3    single    1.529  0.020  1.529
 034  C2   H2    single    0.970  0.020  1.090
 034  C3   H3    single    0.970  0.020  1.090
 034  C3   H3A   single    0.970  0.020  1.090
 034  C3   H3B   single    0.970  0.020  1.090
 034  C30  CL3   single    1.726  0.020  1.726
 034  O5   C4    aromatic  1.338  0.020  1.338
 034  C4   C8    aromatic  1.356  0.020  1.356
 034  N6   O5    aromatic  1.361  0.020  1.361
 034  N6   C7    aromatic  1.298  0.020  1.298
 034  C35  CL6   single    1.729  0.020  1.729
 034  C29  C7    single    1.472  0.020  1.472
 034  C7   C8    aromatic  1.419  0.020  1.419
 034  C8   C9    single    1.482  0.020  1.482
 034  O10  C9    single    1.417  0.020  1.417
 034  C9   H9    single    0.970  0.020  1.090
 034  C9   H9A   single    0.970  0.020  1.090
 034  O10  C11   single    1.349  0.020  1.349
 034  C11  C16   aromatic  1.395  0.020  1.395
 034  C11  C12   aromatic  1.391  0.020  1.391
 034  C12  C13   aromatic  1.389  0.020  1.389
 034  C12  H12   single    0.930  0.020  1.080
 034  C13  C14   aromatic  1.393  0.020  1.393
 034  C13  H13   single    0.930  0.020  1.080
 034  C15  C14   aromatic  1.399  0.020  1.399
 034  C14  C17   single    1.477  0.020  1.477
 034  C16  C15   aromatic  1.382  0.020  1.382
 034  C15  H15   single    0.930  0.020  1.080
 034  C16  H16   single    0.930  0.020  1.080
 034  C17  C25   aromatic  1.387  0.020  1.387
 034  C17  C18   aromatic  1.414  0.020  1.414
 034  C18  C19   aromatic  1.379  0.020  1.379
 034  C18  H18   single    0.930  0.020  1.080
 034  C19  C20   aromatic  1.394  0.020  1.394
 034  C19  H19   single    0.930  0.020  1.080
 034  C24  C20   aromatic  1.415  0.020  1.415
 034  C20  N21   aromatic  1.359  0.020  1.359
 034  C22  N21   aromatic  1.369  0.020  1.369
 034  C23  C22   aromatic  1.370  0.020  1.370
 034  C22  C26   single    1.504  0.020  1.504
 034  C24  C23   aromatic  1.427  0.020  1.427
 034  C23  H23   single    0.930  0.020  1.080
 034  C25  C24   aromatic  1.399  0.020  1.399
 034  C25  H25   single    0.930  0.020  1.080
 034  O27  C26   deloc     1.243  0.020  1.243
 034  C26  O28   deloc     1.247  0.020  1.247
 034  C30  C29   aromatic  1.392  0.020  1.392
 034  C35  C29   aromatic  1.392  0.020  1.392
 034  C32  C30   aromatic  1.384  0.020  1.384
 034  C33  C32   aromatic  1.386  0.020  1.386
 034  C32  H32   single    0.930  0.020  1.080
 034  C33  C34   aromatic  1.386  0.020  1.386
 034  C33  H33   single    0.930  0.020  1.080
 034  C34  C35   aromatic  1.385  0.020  1.385
 034  C34  H34   single    0.930  0.020  1.080
 034  N21  HN21  single    0.860  0.020  1.020

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
 034  H1B   C1   H1A  108.25  3.000
 034  H1B   C1   H1   107.83  3.000
 034  H1A   C1   H1   107.85  3.000
 034  H1B   C1   C2   111.40  3.000
 034  H1A   C1   C2   111.56  3.000
 034  H1    C1   C2   109.81  3.000
 034  H2    C2   C4   106.26  3.000
 034  H2    C2   C3   108.29  3.000
 034  C4    C2   C3   111.65  3.000
 034  H2    C2   C1   108.00  3.000
 034  C3    C2   C1   111.51  3.000
 034  C4    C2   C1   110.89  3.000
 034  H3B   C3   H3A  107.81  3.000
 034  H3B   C3   H3   107.73  3.000
 034  H3A   C3   H3   108.40  3.000
 034  H3B   C3   C2   109.61  3.000
 034  H3A   C3   C2   111.62  3.000
 034  H3    C3   C2   111.53  3.000
 034  C8    C4   O5   108.77  3.000
 034  C8    C4   C2   133.20  3.000
 034  O5    C4   C2   118.02  3.000
 034  N6    O5   C4   110.42  3.000
 034  C7    N6   O5   105.71  3.000
 034  C29   C7   C8   126.36  3.000
 034  C8    C7   N6   111.63  3.000
 034  C29   C7   N6   122.01  3.000
 034  C9    C8   C7   125.69  3.000
 034  C9    C8   C4   130.84  3.000
 034  C7    C8   C4   103.47  3.000
 034  H9A   C9   H9   107.22  3.000
 034  H9A   C9   O10  111.42  3.000
 034  H9    C9   O10  110.29  3.000
 034  H9A   C9   C8   111.09  3.000
 034  H9    C9   C8   110.02  3.000
 034  O10   C9   C8   106.83  3.000
 034  C11   O10  C9   118.63  3.000
 034  C16   C11  C12  119.23  3.000
 034  C12   C11  O10  124.32  3.000
 034  C16   C11  O10  116.44  3.000
 034  H12   C12  C13  118.70  3.000
 034  H12   C12  C11  121.53  3.000
 034  C13   C12  C11  119.77  3.000
 034  H13   C13  C14  119.93  3.000
 034  H13   C13  C12  118.14  3.000
 034  C14   C13  C12  121.93  3.000
 034  C17   C14  C15  121.40  3.000
 034  C17   C14  C13  121.32  3.000
 034  C15   C14  C13  117.28  3.000
 034  H15   C15  C16  118.63  3.000
 034  H15   C15  C14  119.78  3.000
 034  C16   C15  C14  121.59  3.000
 034  H16   C16  C15  120.37  3.000
 034  H16   C16  C11  119.43  3.000
 034  C15   C16  C11  120.20  3.000
 034  C25   C17  C18  119.36  3.000
 034  C18   C17  C14  119.98  3.000
 034  C25   C17  C14  120.65  3.000
 034  H18   C18  C19  118.63  3.000
 034  H18   C18  C17  119.16  3.000
 034  C19   C18  C17  122.20  3.000
 034  H19   C19  C20  121.51  3.000
 034  H19   C19  C18  120.75  3.000
 034  C20   C19  C18  117.73  3.000
 034  C24   C20  N21  107.41  3.000
 034  N21   C20  C19  130.97  3.000
 034  C24   C20  C19  121.62  3.000
 034  HN21  N21  C22  123.41  3.000
 034  HN21  N21  C20  126.67  3.000
 034  C22   N21  C20  109.92  3.000
 034  C26   C22  C23  130.30  3.000
 034  C26   C22  N21  120.70  3.000
 034  C23   C22  N21  108.99  3.000
 034  H23   C23  C24  127.01  3.000
 034  H23   C23  C22  125.90  3.000
 034  C24   C23  C22  107.09  3.000
 034  C25   C24  C23  134.23  3.000
 034  C25   C24  C20  119.18  3.000
 034  C23   C24  C20  106.58  3.000
 034  H25   C25  C24  119.76  3.000
 034  H25   C25  C17  120.31  3.000
 034  C24   C25  C17  119.91  3.000
 034  O28   C26  O27  128.03  3.000
 034  O28   C26  C22  115.76  3.000
 034  O27   C26  C22  116.22  3.000
 034  C35   C29  C30  117.46  3.000
 034  C35   C29  C7   120.87  3.000
 034  C30   C29  C7   121.62  3.000
 034  C32   C30  C29  121.78  3.000
 034  C32   C30  CL3  118.95  3.000
 034  C29   C30  CL3  119.26  3.000
 034  H32   C32  C33  120.59  3.000
 034  H32   C32  C30  120.30  3.000
 034  C33   C32  C30  119.11  3.000
 034  H33   C33  C34  119.64  3.000
 034  H33   C33  C32  119.60  3.000
 034  C34   C33  C32  120.76  3.000
 034  H34   C34  C35  120.37  3.000
 034  H34   C34  C33  120.72  3.000
 034  C35   C34  C33  118.91  3.000
 034  C34   C35  C29  121.98  3.000
 034  C34   C35  CL6  119.09  3.000
 034  C29   C35  CL6  118.93  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
 034  CONST_01  C7    N6   O5   C4      0.00   0.0  0
 034  CONST_02  N6    C7   C8   C4      0.00   0.0  0
 034  CONST_03  C29   C7   C8   C4    180.00   0.0  0
 034  CONST_04  C7    C8   C4   O5      0.00   0.0  0
 034  CONST_05  C29   C7   N6   O5    180.00   0.0  0
 034  CONST_06  C8    C7   N6   O5      0.00   0.0  0
 034  CONST_07  C8    C4   O5   N6      0.00   0.0  0
 034  CONST_10  C32   C30  C29  C7    180.00   0.0  0
 034  CONST_11  C34   C35  C29  C7    180.00   0.0  0
 034  CONST_14  C14   C15  C16  C11     0.00   0.0  0
 034  CONST_15  C14   C13  C12  C11     0.00   0.0  0
 034  CONST_16  C15   C16  C11  C12     0.00   0.0  0
 034  CONST_17  C15   C14  C13  C12     0.00   0.0  0
 034  CONST_18  C17   C14  C13  C12   180.00   0.0  0
 034  CONST_19  C16   C11  C12  C13     0.00   0.0  0
 034  CONST_20  C16   C15  C14  C13     0.00   0.0  0
 034  CONST_23  C24   C25  C17  C14   180.00   0.0  0
 034  CONST_24  C19   C18  C17  C14   180.00   0.0  0
 034  CONST_27  C17   C14  C15  C16   180.00   0.0  0
 034  CONST_28  C20   C24  C25  C17     0.00   0.0  0
 034  CONST_29  C23   C24  C25  C17   180.00   0.0  0
 034  CONST_30  C20   C19  C18  C17     0.00   0.0  0
 034  CONST_31  C24   C25  C17  C18     0.00   0.0  0
 034  CONST_32  C24   C20  C19  C18     0.00   0.0  0
 034  CONST_33  N21   C20  C19  C18   180.00   0.0  0
 034  CONST_34  C25   C17  C18  C19     0.00   0.0  0
 034  CONST_35  C23   C24  C20  C19   180.00   0.0  0
 034  CONST_36  C25   C24  C20  C19     0.00   0.0  0
 034  CONST_37  C22   N21  C20  C19   180.00   0.0  0
 034  CONST_38  C22   C23  C24  C20     0.00   0.0  0
 034  CONST_39  C23   C22  N21  C20     0.00   0.0  0
 034  CONST_40  C23   C24  C20  N21     0.00   0.0  0
 034  CONST_41  C25   C24  C20  N21   180.00   0.0  0
 034  CONST_42  C24   C23  C22  N21     0.00   0.0  0
 034  CONST_43  C24   C20  N21  C22     0.00   0.0  0
 034  CONST_44  C25   C24  C23  C22   180.00   0.0  0
 034  CONST_45  C33   C32  C30  C29     0.00   0.0  0
 034  CONST_46  C33   C34  C35  C29     0.00   0.0  0
 034  CONST_47  C34   C35  C29  C30     0.00   0.0  0
 034  CONST_48  C34   C33  C32  C30     0.00   0.0  0
 034  CONST_49  C35   C29  C30  C32     0.00   0.0  0
 034  CONST_50  C35   C34  C33  C32     0.00   0.0  0
 034  CONST_51  N6    O5   C4   C2    180.00   0.0  0
 034  CONST_52  C7    C8   C4   C2    180.00   0.0  0
 034  CONST_53  C7    C29  C30  CL3     0.00   0.0  0
 034  CONST_54  C35   C29  C30  CL3   180.00   0.0  0
 034  CONST_55  C33   C32  C30  CL3   180.00   0.0  0
 034  CONST_56  C9    C8   C4   O5    180.00   0.0  0
 034  CONST_57  C9    C8   C7   N6    180.00   0.0  0
 034  CONST_58  C7    C29  C35  CL6     0.00   0.0  0
 034  CONST_59  C30   C29  C35  CL6   180.00   0.0  0
 034  CONST_60  C33   C34  C35  CL6   180.00   0.0  0
 034  CONST_61  C29   C7   C8   C9      0.00   0.0  0
 034  CONST_62  C15   C16  C11  O10   180.00   0.0  0
 034  CONST_63  C13   C12  C11  O10   180.00   0.0  0
 034  CONST_64  C26   C22  N21  C20   180.00   0.0  0
 034  CONST_65  C26   C22  C23  C24   180.00   0.0  0
 034  CONST_66  H15   C15  C16  C11   180.00   0.0  0
 034  CONST_67  H13   C13  C12  C11   180.00   0.0  0
 034  CONST_68  H16   C16  C11  C12   180.00   0.0  0
 034  CONST_69  H12   C12  C13  C14   180.00   0.0  0
 034  CONST_70  H25   C25  C17  C14     0.00   0.0  0
 034  CONST_71  H18   C18  C17  C14     0.00   0.0  0
 034  CONST_72  H19   C19  C18  C17   180.00   0.0  0
 034  CONST_73  HN21  N21  C20  C19     0.00   0.0  0
 034  CONST_74  H23   C23  C24  C20   180.00   0.0  0
 034  CONST_75  H32   C32  C30  C29   180.00   0.0  0
 034  CONST_76  H34   C34  C35  C29   180.00   0.0  0
 034  CONST_77  H33   C33  C32  C30   180.00   0.0  0
 034  Var_01    O5    C4   C2   C1    -68.56  30.0  2
 034  Var_02    O10   C9   C8   C4    123.77  30.0  2
 034  Var_03    C16   C11  O10  C9   -164.73  30.0  2
 034  Var_04    O27   C26  C22  N21   179.86  30.0  2
 034  Var_05    H1    C1   C2   C4   -175.71  30.0  3
 034  Var_06    H3    C3   C2   C4    -64.65  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
 034  plan-1  C2    0.020
 034  plan-1  C4    0.020
 034  plan-1  O5    0.020
 034  plan-1  N6    0.020
 034  plan-1  C7    0.020
 034  plan-1  C8    0.020
 034  plan-1  C9    0.020
 034  plan-1  C29   0.020
 034  plan-2  O10   0.020
 034  plan-2  C11   0.020
 034  plan-2  C12   0.020
 034  plan-2  C13   0.020
 034  plan-2  C14   0.020
 034  plan-2  C15   0.020
 034  plan-2  C16   0.020
 034  plan-2  C17   0.020
 034  plan-2  H12   0.020
 034  plan-2  H13   0.020
 034  plan-2  H15   0.020
 034  plan-2  H16   0.020
 034  plan-3  CL3   0.020
 034  plan-3  CL6   0.020
 034  plan-3  C7    0.020
 034  plan-3  C29   0.020
 034  plan-3  C30   0.020
 034  plan-3  C32   0.020
 034  plan-3  C33   0.020
 034  plan-3  C34   0.020
 034  plan-3  C35   0.020
 034  plan-3  H32   0.020
 034  plan-3  H33   0.020
 034  plan-3  H34   0.020
 034  plan-4  C14   0.020
 034  plan-4  C17   0.020
 034  plan-4  C18   0.020
 034  plan-4  C19   0.020
 034  plan-4  C20   0.020
 034  plan-4  N21   0.020
 034  plan-4  C22   0.020
 034  plan-4  C23   0.020
 034  plan-4  C24   0.020
 034  plan-4  C25   0.020
 034  plan-4  C26   0.020
 034  plan-4  H18   0.020
 034  plan-4  H19   0.020
 034  plan-4  H23   0.020
 034  plan-4  H25   0.020
 034  plan-4  HN21  0.020
 034  plan-5  C22   0.020
 034  plan-5  C26   0.020
 034  plan-5  O27   0.020
 034  plan-5  O28   0.020

