# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 13:07:21 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxidanyl-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)c1c(O)c(ccc1COc2ccc(cc2)c3ccc(CC(O)=O)cc3)C(F)(F)F
#
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
 4KQ  4KQ  '2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxidanyl-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]ethanoic acid'  ligand  60  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_4KQ
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
 4KQ  C20  C  CR16   0  -0.308   -6.1486   1.1973  -1.1362
 4KQ  C24  C  CR16   0  -0.302   -6.1172  -0.1534   0.8343
 4KQ  C15  C  CR16   0  -0.302   -3.1420  -0.3650   0.3333
 4KQ  C17  C  CR16   0  -0.297   -3.3020   1.8889  -0.4272
 4KQ  C21  C  CR16   0  -0.286   -7.5277   1.0869  -1.1885
 4KQ  C23  C  CR16   0  -0.303   -7.4996  -0.2637   0.7731
 4KQ  C29  C  CR16   0  -0.328    2.7474   1.8532   0.1894
 4KQ  C30  C  CR16   0  -0.258    4.0490   2.3117   0.0690
 4KQ  C14  C  CR16   0  -0.363   -1.7566  -0.2670   0.3737
 4KQ  C18  C  CR16   0  -0.336   -1.9264   2.0059  -0.3915
 4KQ  C19  C  CR6    0   0.074   -5.4138   0.5810  -0.1199
 4KQ  C16  C  CR6    0   0.068   -3.9441   0.6996  -0.0676
 4KQ  C2   C  CR6    0  -0.191    3.5308  -0.4231   0.0442
 4KQ  C22  C  CR6    0   0.164   -8.2334   0.3533  -0.2362
 4KQ  C10  C  CR6    0   0.054    2.4706   0.4953   0.1811
 4KQ  C31  C  CR6    0  -0.317    5.0998   1.4312  -0.0943
 4KQ  C13  C  CR6    0   0.394   -1.1390   0.9253   0.0077
 4KQ  C1   C  CR6    0   0.394    4.8452   0.0538  -0.1288
 4KQ  C26  C  C      0   0.421  -10.4793   1.5120   0.2007
 4KQ  C6   C  CH3    0  -0.671    2.8524  -4.6008  -1.1698
 4KQ  C7   C  CH3    0  -0.671    4.4006  -4.6457   0.8288
 4KQ  C8   C  CH3    0  -0.671    5.3191  -4.3939  -1.4827
 4KQ  C25  C  CH2    0  -0.693   -9.7231   0.2503  -0.2922
 4KQ  C11  C  CH2    0  -0.209    1.0375   0.0368   0.3011
 4KQ  C32  C  CT     0   1.072    6.5024   1.9270  -0.2562
 4KQ  C5   C  CT     0   0.177    4.1480  -4.0842  -0.5615
 4KQ  O9   O  O      0  -0.425    2.3291  -2.3454   0.7561
 4KQ  O27  O  O      0  -0.596   -9.8302   2.5645   0.3257
 4KQ  O36  O  OH1    0  -0.615    5.9027  -0.7359  -0.3020
 4KQ  O28  O  OC    -1  -0.623  -11.6987   1.3519   0.4064
 4KQ  O12  O  O2     0  -0.484    0.1948   1.1278   0.0042
 4KQ  O4   O  O2     0  -0.534    4.1505  -2.6108  -0.5209
 4KQ  F33  F  F      0  -0.312    7.0281   1.5908  -1.4424
 4KQ  F34  F  F      0  -0.303    6.5686   3.2608  -0.1744
 4KQ  F35  F  F      0  -0.313    7.3283   1.4471   0.6837
 4KQ  H1   H  HCR6   0   0.245   -5.6333   1.7545  -1.9098
 4KQ  H2   H  HCR6   0   0.244   -5.5850  -0.6307   1.6484
 4KQ  H3   H  HCR6   0   0.256   -3.5957  -1.3102   0.6043
 4KQ  H4   H  HCR6   0   0.255   -3.8870   2.7492  -0.7280
 4KQ  H5   H  HCR6   0   0.239   -8.0645   1.5652  -1.9989
 4KQ  H6   H  HCR6   0   0.242   -8.0169  -0.8359   1.5350
 4KQ  H7   H  HCR6   0   0.270    1.9535   2.5768   0.2866
 4KQ  H8   H  HCR6   0   0.282    4.2230   3.3783   0.0937
 4KQ  H9   H  HCR6   0   0.281   -1.1867  -1.1330   0.6819
 4KQ  H10  H  HCR6   0   0.265   -1.4521   2.9382  -0.6715
 4KQ  H11  H  HCH3   0   0.245    2.9784  -5.6580  -1.4054
 4KQ  H12  H  HCH3   0   0.252    2.0048  -4.5117  -0.4949
 4KQ  H13  H  HCH3   0   0.244    2.6192  -4.0822  -2.1006
 4KQ  H14  H  HCH3   0   0.246    4.5742  -5.7190   0.7451
 4KQ  H15  H  HCH3   0   0.242    5.2914  -4.2041   1.2785
 4KQ  H16  H  HCH3   0   0.252    3.5569  -4.4991   1.4995
 4KQ  H17  H  HCH3   0   0.248    5.1566  -3.9926  -2.4839
 4KQ  H18  H  HCH3   0   0.243    6.2563  -3.9924  -1.0935
 4KQ  H19  H  HCH3   0   0.247    5.4359  -5.4734  -1.5696
 4KQ  H20  H  HCH2   0   0.248  -10.0426   0.0687  -1.3246
 4KQ  H21  H  HCH2   0   0.239  -10.0669  -0.6147   0.2802
 4KQ  H22  H  HCH2   0   0.249    0.8358  -0.7844  -0.3918
 4KQ  H23  H  HCH2   0   0.259    0.8474  -0.3306   1.3144
 4KQ  H24  H  HOH1   0   0.489    5.6046  -1.6496  -0.4504
 4KQ  C3   C  C      0   0.604    3.2552  -1.8832   0.1420

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
 4KQ  C8   C5   single    1.522  0.020  1.522
 4KQ  C6   C5   single    1.522  0.020  1.522
 4KQ  O27  C26  deloc     1.243  0.020  1.243
 4KQ  C5   O4   single    1.474  0.020  1.474
 4KQ  C5   C7   single    1.521  0.020  1.521
 4KQ  C26  O28  deloc     1.247  0.020  1.247
 4KQ  C26  C25  single    1.551  0.020  1.551
 4KQ  C17  C18  aromatic  1.381  0.020  1.381
 4KQ  C17  C16  aromatic  1.399  0.020  1.399
 4KQ  O4   C3   single    1.331  0.020  1.331
 4KQ  C18  C13  aromatic  1.395  0.020  1.395
 4KQ  C11  C10  single    1.509  0.020  1.509
 4KQ  C11  O12  single    1.410  0.020  1.410
 4KQ  C24  C23  aromatic  1.388  0.020  1.388
 4KQ  C24  C19  aromatic  1.394  0.020  1.394
 4KQ  C3   C2   single    1.489  0.020  1.489
 4KQ  C3   O9   double    1.204  0.020  1.204
 4KQ  C23  C22  aromatic  1.392  0.020  1.392
 4KQ  C19  C16  single    1.475  0.020  1.475
 4KQ  C19  C20  aromatic  1.397  0.020  1.397
 4KQ  C10  C2   aromatic  1.409  0.020  1.409
 4KQ  C10  C29  aromatic  1.386  0.020  1.386
 4KQ  C16  C15  aromatic  1.392  0.020  1.392
 4KQ  C22  C25  single    1.494  0.020  1.494
 4KQ  C22  C21  aromatic  1.394  0.020  1.394
 4KQ  C2   C1   aromatic  1.409  0.020  1.409
 4KQ  C13  O12  single    1.349  0.020  1.349
 4KQ  C13  C14  aromatic  1.392  0.020  1.392
 4KQ  C20  C21  aromatic  1.385  0.020  1.385
 4KQ  C29  C30  aromatic  1.385  0.020  1.385
 4KQ  F35  C32  single    1.340  0.020  1.340
 4KQ  C1   O36  single    1.331  0.020  1.331
 4KQ  C1   C31  aromatic  1.401  0.020  1.401
 4KQ  C30  C31  aromatic  1.381  0.020  1.381
 4KQ  C31  C32  single    1.496  0.020  1.496
 4KQ  F33  C32  single    1.340  0.020  1.340
 4KQ  C15  C14  aromatic  1.389  0.020  1.389
 4KQ  C32  F34  single    1.338  0.020  1.338
 4KQ  C20  H1   single    0.930  0.020  1.080
 4KQ  C24  H2   single    0.930  0.020  1.080
 4KQ  C15  H3   single    0.930  0.020  1.080
 4KQ  C17  H4   single    0.930  0.020  1.080
 4KQ  C21  H5   single    0.930  0.020  1.080
 4KQ  C23  H6   single    0.930  0.020  1.080
 4KQ  C29  H7   single    0.930  0.020  1.080
 4KQ  C30  H8   single    0.930  0.020  1.080
 4KQ  C14  H9   single    0.930  0.020  1.080
 4KQ  C18  H10  single    0.930  0.020  1.080
 4KQ  C6   H11  single    0.970  0.020  1.090
 4KQ  C6   H12  single    0.970  0.020  1.090
 4KQ  C6   H13  single    0.970  0.020  1.090
 4KQ  C7   H14  single    0.970  0.020  1.090
 4KQ  C7   H15  single    0.970  0.020  1.090
 4KQ  C7   H16  single    0.970  0.020  1.090
 4KQ  C8   H17  single    0.970  0.020  1.090
 4KQ  C8   H18  single    0.970  0.020  1.090
 4KQ  C8   H19  single    0.970  0.020  1.090
 4KQ  C25  H20  single    0.970  0.020  1.090
 4KQ  C25  H21  single    0.970  0.020  1.090
 4KQ  C11  H22  single    0.970  0.020  1.090
 4KQ  C11  H23  single    0.970  0.020  1.090
 4KQ  O36  H24  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
 4KQ  H1   C20  C19  119.73  3.000
 4KQ  H1   C20  C21  119.19  3.000
 4KQ  C19  C20  C21  121.07  3.000
 4KQ  H2   C24  C19  119.89  3.000
 4KQ  H2   C24  C23  119.16  3.000
 4KQ  C19  C24  C23  120.94  3.000
 4KQ  H3   C15  C16  119.88  3.000
 4KQ  H3   C15  C14  118.16  3.000
 4KQ  C16  C15  C14  121.94  3.000
 4KQ  H4   C17  C16  119.92  3.000
 4KQ  H4   C17  C18  118.56  3.000
 4KQ  C16  C17  C18  121.51  3.000
 4KQ  H5   C21  C22  119.51  3.000
 4KQ  H5   C21  C20  119.12  3.000
 4KQ  C22  C21  C20  121.36  3.000
 4KQ  H6   C23  C22  119.47  3.000
 4KQ  H6   C23  C24  119.09  3.000
 4KQ  C22  C23  C24  121.44  3.000
 4KQ  H7   C29  C10  120.72  3.000
 4KQ  H7   C29  C30  118.52  3.000
 4KQ  C10  C29  C30  120.76  3.000
 4KQ  H8   C30  C31  120.63  3.000
 4KQ  H8   C30  C29  118.41  3.000
 4KQ  C31  C30  C29  120.95  3.000
 4KQ  H9   C14  C13  121.81  3.000
 4KQ  H9   C14  C15  118.51  3.000
 4KQ  C13  C14  C15  119.68  3.000
 4KQ  H10  C18  C13  119.58  3.000
 4KQ  H10  C18  C17  120.16  3.000
 4KQ  C13  C18  C17  120.26  3.000
 4KQ  C16  C19  C24  121.38  3.000
 4KQ  C16  C19  C20  120.94  3.000
 4KQ  C24  C19  C20  117.69  3.000
 4KQ  C19  C16  C17  121.11  3.000
 4KQ  C19  C16  C15  121.51  3.000
 4KQ  C17  C16  C15  117.38  3.000
 4KQ  C3   C2   C1   120.84  3.000
 4KQ  C1   C2   C10  119.55  3.000
 4KQ  C3   C2   C10  119.56  3.000
 4KQ  C25  C22  C23  121.48  3.000
 4KQ  C25  C22  C21  121.02  3.000
 4KQ  C23  C22  C21  117.50  3.000
 4KQ  C11  C10  C2   121.60  3.000
 4KQ  C2   C10  C29  119.27  3.000
 4KQ  C11  C10  C29  119.13  3.000
 4KQ  C32  C31  C1   119.57  3.000
 4KQ  C32  C31  C30  120.98  3.000
 4KQ  C1   C31  C30  119.44  3.000
 4KQ  O12  C13  C18  116.16  3.000
 4KQ  O12  C13  C14  124.61  3.000
 4KQ  C18  C13  C14  119.23  3.000
 4KQ  O36  C1   C31  116.23  3.000
 4KQ  C31  C1   C2   119.95  3.000
 4KQ  O36  C1   C2   123.80  3.000
 4KQ  O28  C26  O27  127.08  3.000
 4KQ  O28  C26  C25  115.13  3.000
 4KQ  O27  C26  C25  117.78  3.000
 4KQ  H13  C6   H12  108.91  3.000
 4KQ  H13  C6   H11  107.53  3.000
 4KQ  H12  C6   H11  107.67  3.000
 4KQ  H13  C6   C5   111.22  3.000
 4KQ  H12  C6   C5   112.82  3.000
 4KQ  H11  C6   C5   108.49  3.000
 4KQ  H16  C7   H15  108.94  3.000
 4KQ  H16  C7   H14  107.67  3.000
 4KQ  H15  C7   H14  107.46  3.000
 4KQ  H16  C7   C5   112.65  3.000
 4KQ  H15  C7   C5   111.28  3.000
 4KQ  H14  C7   C5   108.64  3.000
 4KQ  H19  C8   H18  107.51  3.000
 4KQ  H19  C8   H17  107.90  3.000
 4KQ  H18  C8   H17  108.66  3.000
 4KQ  H19  C8   C5   109.42  3.000
 4KQ  H18  C8   C5   111.72  3.000
 4KQ  H17  C8   C5   111.48  3.000
 4KQ  H21  C25  H20  105.70  3.000
 4KQ  H21  C25  C26  108.90  3.000
 4KQ  H20  C25  C26  106.98  3.000
 4KQ  H21  C25  C22  110.40  3.000
 4KQ  H20  C25  C22  109.72  3.000
 4KQ  C26  C25  C22  114.71  3.000
 4KQ  H23  C11  H22  107.61  3.000
 4KQ  H23  C11  O12  110.54  3.000
 4KQ  H22  C11  O12  109.72  3.000
 4KQ  H23  C11  C10  109.91  3.000
 4KQ  H22  C11  C10  110.67  3.000
 4KQ  O12  C11  C10  108.40  3.000
 4KQ  F35  C32  F34  106.48  3.000
 4KQ  F34  C32  F33  106.55  3.000
 4KQ  F35  C32  F33  106.81  3.000
 4KQ  F34  C32  C31  111.72  3.000
 4KQ  F33  C32  C31  112.35  3.000
 4KQ  F35  C32  C31  112.52  3.000
 4KQ  O4   C5   C8   102.64  3.000
 4KQ  O4   C5   C7   110.10  3.000
 4KQ  C8   C5   C7   110.52  3.000
 4KQ  C7   C5   C6   112.44  3.000
 4KQ  O4   C5   C6   110.60  3.000
 4KQ  C8   C5   C6   110.13  3.000
 4KQ  H24  O36  C1   109.50  3.000
 4KQ  C11  O12  C13  118.30  3.000
 4KQ  C5   O4   C3   124.01  3.000
 4KQ  O4   C3   O9   124.19  3.000
 4KQ  O9   C3   C2   123.54  3.000
 4KQ  O4   C3   C2   112.27  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
 4KQ  CONST_01  C23  C24  C19  C20    0.00   0.0  0
 4KQ  CONST_04  C23  C22  C21  C20    0.00   0.0  0
 4KQ  CONST_05  C21  C22  C23  C24    0.00   0.0  0
 4KQ  CONST_08  C21  C20  C19  C24    0.00   0.0  0
 4KQ  CONST_09  C18  C17  C16  C15    0.00   0.0  0
 4KQ  CONST_10  C18  C13  C14  C15    0.00   0.0  0
 4KQ  CONST_11  C14  C13  C18  C17    0.00   0.0  0
 4KQ  CONST_12  C14  C15  C16  C17    0.00   0.0  0
 4KQ  CONST_13  C16  C19  C20  C21  180.00   0.0  0
 4KQ  CONST_14  C16  C19  C24  C23  180.00   0.0  0
 4KQ  CONST_15  C1   C2   C10  C29    0.00   0.0  0
 4KQ  CONST_16  C1   C31  C30  C29    0.00   0.0  0
 4KQ  CONST_17  C2   C10  C29  C30    0.00   0.0  0
 4KQ  CONST_18  C2   C1   C31  C30    0.00   0.0  0
 4KQ  CONST_19  C19  C16  C15  C14  180.00   0.0  0
 4KQ  CONST_20  C19  C16  C17  C18  180.00   0.0  0
 4KQ  CONST_21  C22  C23  C24  C19    0.00   0.0  0
 4KQ  CONST_22  C22  C21  C20  C19    0.00   0.0  0
 4KQ  CONST_23  C13  C18  C17  C16    0.00   0.0  0
 4KQ  CONST_24  C13  C14  C15  C16    0.00   0.0  0
 4KQ  CONST_25  C31  C1   C2   C10    0.00   0.0  0
 4KQ  CONST_26  C31  C30  C29  C10    0.00   0.0  0
 4KQ  CONST_27  C25  C22  C21  C20  180.00   0.0  0
 4KQ  CONST_28  C25  C22  C23  C24  180.00   0.0  0
 4KQ  CONST_29  O12  C13  C14  C15  180.00   0.0  0
 4KQ  CONST_30  O12  C13  C18  C17  180.00   0.0  0
 4KQ  CONST_31  C3   C2   C10  C29  180.00   0.0  0
 4KQ  CONST_32  C32  C31  C30  C29  180.00   0.0  0
 4KQ  CONST_33  C11  C10  C29  C30  180.00   0.0  0
 4KQ  CONST_34  O36  C1   C31  C30  180.00   0.0  0
 4KQ  CONST_35  C32  C31  C1   C2   180.00   0.0  0
 4KQ  CONST_36  O36  C1   C2   C10  180.00   0.0  0
 4KQ  CONST_37  C3   C2   C1   C31  180.00   0.0  0
 4KQ  CONST_38  C11  C10  C2   C1   180.00   0.0  0
 4KQ  CONST_39  H2   C24  C19  C20  180.00   0.0  0
 4KQ  CONST_40  H1   C20  C19  C24  180.00   0.0  0
 4KQ  CONST_41  H4   C17  C16  C15  180.00   0.0  0
 4KQ  CONST_42  H3   C15  C16  C17  180.00   0.0  0
 4KQ  CONST_43  H6   C23  C22  C21  180.00   0.0  0
 4KQ  CONST_44  H5   C21  C22  C23  180.00   0.0  0
 4KQ  CONST_45  H10  C18  C13  C14  180.00   0.0  0
 4KQ  CONST_46  H9   C14  C13  C18  180.00   0.0  0
 4KQ  CONST_47  H7   C29  C10  C2   180.00   0.0  0
 4KQ  CONST_48  H8   C30  C29  C10  180.00   0.0  0
 4KQ  Var_01    C26  C25  C22  C21  -76.67  30.0  2
 4KQ  Var_02    O12  C11  C10  C29   17.37  30.0  1
 4KQ  Var_03    F35  C32  C31  C30  121.80  30.0  2
 4KQ  Var_04    O4   C3   C2   C10  154.08  30.0  2
 4KQ  Var_05    O27  C26  C25  C22   14.66  30.0  3
 4KQ  Var_06    C8   C5   O4   C3   177.73  30.0  3
 4KQ  Var_07    H17  C8   C5   C6    55.50  30.0  3
 4KQ  Var_08    H14  C7   C5   C6    66.35  30.0  3
 4KQ  Var_09    H11  C6   C5   C7   -69.94  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
 4KQ  plan-1  C20  0.020
 4KQ  plan-1  C24  0.020
 4KQ  plan-1  C21  0.020
 4KQ  plan-1  C23  0.020
 4KQ  plan-1  C19  0.020
 4KQ  plan-1  C16  0.020
 4KQ  plan-1  C22  0.020
 4KQ  plan-1  C25  0.020
 4KQ  plan-1  H1   0.020
 4KQ  plan-1  H2   0.020
 4KQ  plan-1  H5   0.020
 4KQ  plan-1  H6   0.020
 4KQ  plan-2  C15  0.020
 4KQ  plan-2  C17  0.020
 4KQ  plan-2  C14  0.020
 4KQ  plan-2  C18  0.020
 4KQ  plan-2  C19  0.020
 4KQ  plan-2  C16  0.020
 4KQ  plan-2  C13  0.020
 4KQ  plan-2  O12  0.020
 4KQ  plan-2  H3   0.020
 4KQ  plan-2  H4   0.020
 4KQ  plan-2  H9   0.020
 4KQ  plan-2  H10  0.020
 4KQ  plan-3  C29  0.020
 4KQ  plan-3  C30  0.020
 4KQ  plan-3  C2   0.020
 4KQ  plan-3  C10  0.020
 4KQ  plan-3  C31  0.020
 4KQ  plan-3  C1   0.020
 4KQ  plan-3  C11  0.020
 4KQ  plan-3  C32  0.020
 4KQ  plan-3  O36  0.020
 4KQ  plan-3  H7   0.020
 4KQ  plan-3  H8   0.020
 4KQ  plan-3  C3   0.020
 4KQ  plan-4  C26  0.020
 4KQ  plan-4  C25  0.020
 4KQ  plan-4  O27  0.020
 4KQ  plan-4  O28  0.020
 4KQ  plan-5  C2   0.020
 4KQ  plan-5  O9   0.020
 4KQ  plan-5  O4   0.020
 4KQ  plan-5  C3   0.020

