# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 01:19:09 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c([nH]cc4C(O)=O)c3)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
 37G  37G  '6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid'  ligand  57  36  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_37G
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
 37G  C13   C   CR16   0  -0.302   1.6158   0.0111  -1.3440
 37G  C15   C   CR16   0  -0.302   1.7805  -0.8116   0.8883
 37G  C17   C   CR6    0   0.066   3.8189   0.1887  -0.1600
 37G  C20   C   CR56   0   0.038   6.5148   1.0052  -0.0979
 37G  C21   C   CR5    0  -0.221   7.9291   1.1017   0.1297
 37G  C22   C   CR15   0  -0.050   8.2662  -0.0026   0.8682
 37G  C24   C   CR56   0   0.371   6.0726  -0.1781   0.5338
 37G  C26   C   C      0   0.342   8.8766   2.1661  -0.3231
 37G  C01   C   CH3    0  -0.649  -5.7188  -3.8674   2.2069
 37G  C03   C   CH3    0  -0.651  -5.4580  -4.6744  -0.1764
 37G  C04   C   CR5    0   0.486  -4.8114  -2.3477   0.4574
 37G  O05   O   O      0  -0.348  -5.9296  -1.7581   0.0202
 37G  N06   N   N      0  -0.141  -5.6765  -0.4723  -0.3472
 37G  C07   C   CR5    0   0.227  -4.4116  -0.2860  -0.1244
 37G  C08   C   CR5    0  -0.181  -3.7938  -1.4537   0.3941
 37G  C09   C   CH2    0  -0.308  -2.3634  -1.5790   0.7597
 37G  C11   C   CR6    0   0.378  -0.3148  -0.9573  -0.2816
 37G  C12   C   CR16   0  -0.322   0.2833  -0.3525  -1.3868
 37G  C14   C   CR6    0   0.070   2.3973  -0.2069  -0.2045
 37G  C16   C   CR16   0  -0.359   0.4442  -1.1884   0.8611
 37G  C18   C   CR16   0  -0.322   4.2488   1.3735  -0.7961
 37G  C19   C   CR16   0  -0.352   5.5658   1.7836  -0.7715
 37G  N23   N   NR15   0  -0.690   7.1650  -0.7653   1.1087
 37G  C25   C   CR16   0  -0.376   4.7463  -0.5967   0.5116
 37G  O27   O   O      0  -0.600   8.3862   3.1197  -0.9648
 37G  O28   O   OC    -1  -0.610  10.0797   2.0151  -0.0218
 37G  C29   C   CR6    0   0.222  -3.7511   0.9996  -0.4002
 37G  C30   C   CR6    0  -0.105  -3.2797   1.3193  -1.6707
 37G  CL31  CL  CL     0  -0.104  -3.5006   0.1943  -2.9606
 37G  C32   C   CR16   0  -0.186  -2.6234   2.5113  -1.9262
 37G  C33   C   CR16   0  -0.278  -2.4254   3.4080  -0.8882
 37G  C34   C   CR16   0  -0.188  -2.8705   3.1198   0.3919
 37G  C35   C   CR6    0  -0.122  -3.5233   1.9197   0.6192
 37G  CL36  CL  CL     0  -0.102  -4.0596   1.5446   2.2200
 37G  H13   H   HCR6   0   0.252   2.0577   0.4647  -2.2224
 37G  H15   H   HCR6   0   0.254   2.3430  -0.9834   1.7977
 37G  H22   H   HCR5   0   0.278   9.2305  -0.3028   1.2460
 37G  H01   H   HCH3   0   0.243  -5.7093  -4.8969   2.5651
 37G  H01A  H   HCH3   0   0.241  -5.3078  -3.2359   2.9945
 37G  H01B  H   HCH3   0   0.231  -6.7583  -3.5794   2.0455
 37G  H02   H   HCH1   0   0.268  -3.8780  -4.0764   1.1396
 37G  H03   H   HCH3   0   0.241  -4.8613  -4.6199  -1.0871
 37G  H03A  H   HCH3   0   0.243  -5.4467  -5.7083   0.1684
 37G  H03B  H   HCH3   0   0.232  -6.4883  -4.4181  -0.4249
 37G  H09   H   HCH2   0   0.242  -2.1196  -0.8635   1.5532
 37G  H09A  H   HCH2   0   0.252  -2.1370  -2.5794   1.1420
 37G  H12   H   HCR6   0   0.252  -0.3052  -0.1725  -2.2780
 37G  H16   H   HCR6   0   0.282   0.0175  -1.6557   1.7385
 37G  H18   H   HCR6   0   0.239   3.5183   1.9934  -1.3012
 37G  H19   H   HCR6   0   0.239   5.8641   2.7012  -1.2586
 37G  HN23  H   HNR5   0   0.407   7.1599  -1.6221   1.6366
 37G  H25   H   HCR6   0   0.254   4.4514  -1.5243   0.9873
 37G  H32   H   HCR6   0   0.291  -2.2692   2.7364  -2.9222
 37G  H33   H   HCR6   0   0.284  -1.9140   4.3413  -1.0797
 37G  H34   H   HCR6   0   0.291  -2.7113   3.8173   1.2020
 37G  O10   O   O2     0  -0.467  -1.6162  -1.2887  -0.4099
 37G  C02   C   CH1    0  -0.378  -4.9012  -3.7614   0.9171

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
 37G  C13  C12   aromatic  1.382  0.020  1.382
 37G  C13  C14   aromatic  1.399  0.020  1.399
 37G  C13  H13   single    0.930  0.020  1.080
 37G  C15  C14   aromatic  1.393  0.020  1.393
 37G  C15  C16   aromatic  1.389  0.020  1.389
 37G  C15  H15   single    0.930  0.020  1.080
 37G  C17  C14   single    1.476  0.020  1.476
 37G  C17  C18   aromatic  1.412  0.020  1.412
 37G  C17  C25   aromatic  1.388  0.020  1.388
 37G  C20  C21   aromatic  1.436  0.020  1.436
 37G  C20  C24   aromatic  1.412  0.020  1.412
 37G  C20  C19   aromatic  1.400  0.020  1.400
 37G  C21  C22   aromatic  1.371  0.020  1.371
 37G  C21  C26   single    1.495  0.020  1.495
 37G  C22  N23   aromatic  1.361  0.020  1.361
 37G  C22  H22   single    0.930  0.020  1.080
 37G  C24  N23   aromatic  1.367  0.020  1.367
 37G  C24  C25   aromatic  1.391  0.020  1.391
 37G  C26  O27   deloc     1.250  0.020  1.250
 37G  C26  O28   deloc     1.249  0.020  1.249
 37G  C01  C02   single    1.531  0.020  1.531
 37G  C01  H01   single    0.970  0.020  1.090
 37G  C01  H01A  single    0.970  0.020  1.090
 37G  C01  H01B  single    0.970  0.020  1.090
 37G  C02  C03   single    1.529  0.020  1.529
 37G  C02  C04   single    1.489  0.020  1.489
 37G  C02  H02   single    0.970  0.020  1.090
 37G  C03  H03   single    0.970  0.020  1.090
 37G  C03  H03A  single    0.970  0.020  1.090
 37G  C03  H03B  single    0.970  0.020  1.090
 37G  C04  O05   aromatic  1.338  0.020  1.338
 37G  C04  C08   aromatic  1.356  0.020  1.356
 37G  O05  N06   aromatic  1.361  0.020  1.361
 37G  N06  C07   aromatic  1.298  0.020  1.298
 37G  C07  C08   aromatic  1.419  0.020  1.419
 37G  C07  C29   single    1.471  0.020  1.471
 37G  C08  C09   single    1.482  0.020  1.482
 37G  C09  O10   single    1.418  0.020  1.418
 37G  C09  H09   single    0.970  0.020  1.090
 37G  C09  H09A  single    0.970  0.020  1.090
 37G  O10  C11   single    1.349  0.020  1.349
 37G  C11  C12   aromatic  1.395  0.020  1.395
 37G  C11  C16   aromatic  1.391  0.020  1.391
 37G  C12  H12   single    0.930  0.020  1.080
 37G  C16  H16   single    0.930  0.020  1.080
 37G  C18  C19   aromatic  1.380  0.020  1.380
 37G  C18  H18   single    0.930  0.020  1.080
 37G  C19  H19   single    0.930  0.020  1.080
 37G  N23  HN23  single    0.860  0.020  1.020
 37G  C25  H25   single    0.930  0.020  1.080
 37G  C29  C30   aromatic  1.392  0.020  1.392
 37G  C29  C35   aromatic  1.392  0.020  1.392
 37G  C30  CL31  single    1.726  0.020  1.726
 37G  C30  C32   aromatic  1.384  0.020  1.384
 37G  C32  C33   aromatic  1.386  0.020  1.386
 37G  C32  H32   single    0.930  0.020  1.080
 37G  C33  C34   aromatic  1.386  0.020  1.386
 37G  C33  H33   single    0.930  0.020  1.080
 37G  C34  C35   aromatic  1.385  0.020  1.385
 37G  C34  H34   single    0.930  0.020  1.080
 37G  C35  CL36  single    1.729  0.020  1.729

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
 37G  H13   C13  C14   119.87  3.000
 37G  H13   C13  C12   118.59  3.000
 37G  C14   C13  C12   121.53  3.000
 37G  H15   C15  C16   118.24  3.000
 37G  H15   C15  C14   119.84  3.000
 37G  C16   C15  C14   121.91  3.000
 37G  C25   C17  C18   119.29  3.000
 37G  C25   C17  C14   120.41  3.000
 37G  C18   C17  C14   120.30  3.000
 37G  C19   C20  C24   117.95  3.000
 37G  C19   C20  C21   134.96  3.000
 37G  C24   C20  C21   107.09  3.000
 37G  C26   C21  C22   125.51  3.000
 37G  C26   C21  C20   128.61  3.000
 37G  C22   C21  C20   105.88  3.000
 37G  H22   C22  N23   120.38  3.000
 37G  H22   C22  C21   129.28  3.000
 37G  N23   C22  C21   110.35  3.000
 37G  C25   C24  N23   129.75  3.000
 37G  C25   C24  C20   122.93  3.000
 37G  N23   C24  C20   107.32  3.000
 37G  O28   C26  O27   126.44  3.000
 37G  O28   C26  C21   116.82  3.000
 37G  O27   C26  C21   116.75  3.000
 37G  H01B  C01  H01A  108.25  3.000
 37G  H01B  C01  H01   107.84  3.000
 37G  H01A  C01  H01   107.85  3.000
 37G  H01B  C01  C02   111.48  3.000
 37G  H01A  C01  C02   111.55  3.000
 37G  H01   C01  C02   109.73  3.000
 37G  H03B  C03  H03A  107.74  3.000
 37G  H03B  C03  H03   108.36  3.000
 37G  H03A  C03  H03   107.82  3.000
 37G  H03B  C03  C02   111.51  3.000
 37G  H03A  C03  C02   109.65  3.000
 37G  H03   C03  C02   111.61  3.000
 37G  C08   C04  O05   108.75  3.000
 37G  C08   C04  C02   133.27  3.000
 37G  O05   C04  C02   117.97  3.000
 37G  N06   O05  C04   110.44  3.000
 37G  C07   N06  O05   105.69  3.000
 37G  C29   C07  C08   126.30  3.000
 37G  C29   C07  N06   122.05  3.000
 37G  C08   C07  N06   111.65  3.000
 37G  C09   C08  C07   125.45  3.000
 37G  C09   C08  C04   131.09  3.000
 37G  C07   C08  C04   103.46  3.000
 37G  H09A  C09  H09   107.33  3.000
 37G  H09A  C09  O10   111.48  3.000
 37G  H09   C09  O10   110.26  3.000
 37G  H09A  C09  C08   111.29  3.000
 37G  H09   C09  C08   109.77  3.000
 37G  O10   C09  C08   106.73  3.000
 37G  C16   C11  C12   119.27  3.000
 37G  C16   C11  O10   124.31  3.000
 37G  C12   C11  O10   116.42  3.000
 37G  H12   C12  C11   119.41  3.000
 37G  H12   C12  C13   120.38  3.000
 37G  C11   C12  C13   120.21  3.000
 37G  C17   C14  C15   121.27  3.000
 37G  C17   C14  C13   121.39  3.000
 37G  C15   C14  C13   117.34  3.000
 37G  H16   C16  C11   121.52  3.000
 37G  H16   C16  C15   118.74  3.000
 37G  C11   C16  C15   119.74  3.000
 37G  H18   C18  C19   118.82  3.000
 37G  H18   C18  C17   119.02  3.000
 37G  C19   C18  C17   122.15  3.000
 37G  H19   C19  C18   120.52  3.000
 37G  H19   C19  C20   120.12  3.000
 37G  C18   C19  C20   119.36  3.000
 37G  HN23  N23  C24   125.61  3.000
 37G  HN23  N23  C22   125.03  3.000
 37G  C24   N23  C22   109.37  3.000
 37G  H25   C25  C24   120.67  3.000
 37G  H25   C25  C17   121.00  3.000
 37G  C24   C25  C17   118.31  3.000
 37G  C35   C29  C30   117.45  3.000
 37G  C35   C29  C07   120.91  3.000
 37G  C30   C29  C07   121.58  3.000
 37G  C32   C30  CL31  118.95  3.000
 37G  C32   C30  C29   121.78  3.000
 37G  CL31  C30  C29   119.27  3.000
 37G  H32   C32  C33   120.57  3.000
 37G  H32   C32  C30   120.31  3.000
 37G  C33   C32  C30   119.12  3.000
 37G  H33   C33  C34   119.68  3.000
 37G  H33   C33  C32   119.56  3.000
 37G  C34   C33  C32   120.76  3.000
 37G  H34   C34  C35   120.37  3.000
 37G  H34   C34  C33   120.73  3.000
 37G  C35   C34  C33   118.90  3.000
 37G  CL36  C35  C34   119.08  3.000
 37G  CL36  C35  C29   118.93  3.000
 37G  C34   C35  C29   121.98  3.000
 37G  C11   O10  C09   118.70  3.000
 37G  H02   C02  C04   106.25  3.000
 37G  H02   C02  C03   108.31  3.000
 37G  C04   C02  C03   111.59  3.000
 37G  H02   C02  C01   107.96  3.000
 37G  C04   C02  C01   110.98  3.000
 37G  C03   C02  C01   111.51  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
 37G  CONST_01  C16   C11  C12  C13      0.00   0.0  0
 37G  CONST_02  C16   C15  C14  C13      0.00   0.0  0
 37G  CONST_05  C12   C13  C14  C15      0.00   0.0  0
 37G  CONST_08  C12   C11  C16  C15      0.00   0.0  0
 37G  CONST_09  C12   C13  C14  C17    180.00   0.0  0
 37G  CONST_10  C16   C15  C14  C17    180.00   0.0  0
 37G  CONST_11  C20   C19  C18  C17      0.00   0.0  0
 37G  CONST_12  C20   C24  C25  C17      0.00   0.0  0
 37G  CONST_13  N23   C24  C25  C17    180.00   0.0  0
 37G  CONST_14  N23   C22  C21  C20      0.00   0.0  0
 37G  CONST_15  C22   N23  C24  C20      0.00   0.0  0
 37G  CONST_16  N23   C24  C20  C21      0.00   0.0  0
 37G  CONST_17  C25   C24  C20  C21    180.00   0.0  0
 37G  CONST_18  C18   C19  C20  C21    180.00   0.0  0
 37G  CONST_19  C24   N23  C22  C21      0.00   0.0  0
 37G  CONST_20  C24   C20  C21  C22      0.00   0.0  0
 37G  CONST_21  C19   C20  C21  C22    180.00   0.0  0
 37G  CONST_22  C25   C24  N23  C22    180.00   0.0  0
 37G  CONST_23  C18   C19  C20  C24      0.00   0.0  0
 37G  CONST_24  C14   C17  C25  C24    180.00   0.0  0
 37G  CONST_25  C18   C17  C25  C24      0.00   0.0  0
 37G  CONST_26  C07   N06  O05  C04      0.00   0.0  0
 37G  CONST_27  N06   C07  C08  C04      0.00   0.0  0
 37G  CONST_28  C29   C07  C08  C04    180.00   0.0  0
 37G  CONST_29  C07   C08  C04  O05      0.00   0.0  0
 37G  CONST_30  C08   C07  N06  O05      0.00   0.0  0
 37G  CONST_31  C29   C07  N06  O05    180.00   0.0  0
 37G  CONST_32  C08   C04  O05  N06      0.00   0.0  0
 37G  CONST_35  C32   C30  C29  C07    180.00   0.0  0
 37G  CONST_36  C34   C35  C29  C07    180.00   0.0  0
 37G  CONST_39  C14   C13  C12  C11      0.00   0.0  0
 37G  CONST_40  C14   C15  C16  C11      0.00   0.0  0
 37G  CONST_41  C19   C18  C17  C14    180.00   0.0  0
 37G  CONST_42  N23   C24  C20  C19    180.00   0.0  0
 37G  CONST_43  C25   C24  C20  C19      0.00   0.0  0
 37G  CONST_44  C25   C17  C18  C19      0.00   0.0  0
 37G  CONST_45  C33   C32  C30  C29      0.00   0.0  0
 37G  CONST_46  C33   C34  C35  C29      0.00   0.0  0
 37G  CONST_47  C34   C35  C29  C30      0.00   0.0  0
 37G  CONST_48  C34   C33  C32  C30      0.00   0.0  0
 37G  CONST_49  C35   C29  C30  C32      0.00   0.0  0
 37G  CONST_50  C35   C34  C33  C32      0.00   0.0  0
 37G  CONST_51  O10   C11  C12  C13    180.00   0.0  0
 37G  CONST_52  O10   C11  C16  C15    180.00   0.0  0
 37G  CONST_53  C26   C21  C20  C24    180.00   0.0  0
 37G  CONST_54  C19   C20  C21  C26      0.00   0.0  0
 37G  CONST_55  N23   C22  C21  C26    180.00   0.0  0
 37G  CONST_56  N06   O05  C04  C02    180.00   0.0  0
 37G  CONST_57  C07   C08  C04  C02    180.00   0.0  0
 37G  CONST_58  C09   C08  C04  O05    180.00   0.0  0
 37G  CONST_59  C09   C08  C07  N06    180.00   0.0  0
 37G  CONST_60  CL31  C30  C29  C07      0.00   0.0  0
 37G  CONST_61  CL36  C35  C29  C07      0.00   0.0  0
 37G  CONST_62  C29   C07  C08  C09      0.00   0.0  0
 37G  CONST_63  CL36  C35  C29  C30    180.00   0.0  0
 37G  CONST_64  C35   C29  C30  CL31   180.00   0.0  0
 37G  CONST_65  C33   C32  C30  CL31   180.00   0.0  0
 37G  CONST_66  CL36  C35  C34  C33    180.00   0.0  0
 37G  CONST_67  H15   C15  C14  C13    180.00   0.0  0
 37G  CONST_68  H13   C13  C14  C15    180.00   0.0  0
 37G  CONST_69  H19   C19  C18  C17    180.00   0.0  0
 37G  CONST_70  H22   C22  C21  C20    180.00   0.0  0
 37G  CONST_71  HN23  N23  C24  C20    180.00   0.0  0
 37G  CONST_72  H25   C25  C24  C20    180.00   0.0  0
 37G  CONST_73  H18   C18  C19  C20    180.00   0.0  0
 37G  CONST_74  H16   C16  C11  C12    180.00   0.0  0
 37G  CONST_75  H12   C12  C13  C14    180.00   0.0  0
 37G  CONST_76  H32   C32  C30  C29    180.00   0.0  0
 37G  CONST_77  H34   C34  C35  C29    180.00   0.0  0
 37G  CONST_78  H33   C33  C32  C30    180.00   0.0  0
 37G  Var_01    O27   C26  C21  C20      1.51  30.0  2
 37G  Var_02    O05   C04  C02  C01    -68.04  30.0  2
 37G  Var_03    O10   C09  C08  C04    121.74  30.0  2
 37G  Var_04    C12   C11  O10  C09   -163.92  30.0  2
 37G  Var_05    H01   C01  C02  C04   -175.81  30.0  3
 37G  Var_06    H03   C03  C02  C04     56.77  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
 37G  plan-1  C04   0.020
 37G  plan-1  O05   0.020
 37G  plan-1  N06   0.020
 37G  plan-1  C07   0.020
 37G  plan-1  C08   0.020
 37G  plan-1  C09   0.020
 37G  plan-1  C29   0.020
 37G  plan-1  C02   0.020
 37G  plan-2  C13   0.020
 37G  plan-2  C15   0.020
 37G  plan-2  C17   0.020
 37G  plan-2  C11   0.020
 37G  plan-2  C12   0.020
 37G  plan-2  C14   0.020
 37G  plan-2  C16   0.020
 37G  plan-2  H13   0.020
 37G  plan-2  H15   0.020
 37G  plan-2  H12   0.020
 37G  plan-2  H16   0.020
 37G  plan-2  O10   0.020
 37G  plan-3  C07   0.020
 37G  plan-3  C29   0.020
 37G  plan-3  C30   0.020
 37G  plan-3  CL31  0.020
 37G  plan-3  C32   0.020
 37G  plan-3  C33   0.020
 37G  plan-3  C34   0.020
 37G  plan-3  C35   0.020
 37G  plan-3  CL36  0.020
 37G  plan-3  H32   0.020
 37G  plan-3  H33   0.020
 37G  plan-3  H34   0.020
 37G  plan-4  C17   0.020
 37G  plan-4  C20   0.020
 37G  plan-4  C21   0.020
 37G  plan-4  C22   0.020
 37G  plan-4  C24   0.020
 37G  plan-4  C26   0.020
 37G  plan-4  C14   0.020
 37G  plan-4  C18   0.020
 37G  plan-4  C19   0.020
 37G  plan-4  N23   0.020
 37G  plan-4  C25   0.020
 37G  plan-4  H22   0.020
 37G  plan-4  H18   0.020
 37G  plan-4  H19   0.020
 37G  plan-4  HN23  0.020
 37G  plan-4  H25   0.020
 37G  plan-5  C21   0.020
 37G  plan-5  C26   0.020
 37G  plan-5  O27   0.020
 37G  plan-5  O28   0.020

