# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 13:27:28 2022
#   Inital geometry file: a 126 line input string
#   Ligand name: [6-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2oc3cc(ccc3c2CC(O)=O)c4cccc(OC)c4
#
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
 VE7  VE7  '[6-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid'  ligand  48  29  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VE7
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
 VE7  C13   C  CR16   0  -0.284  22.2001   -7.1233   1.6074
 VE7  C15   C  CR56   0   0.388  20.0101  -10.4797   2.7783
 VE7  C17   C  CR6    0   0.057  19.2733  -12.4954   3.7816
 VE7  C20   C  CR6    0   0.404  17.9398  -14.9793   6.2867
 VE7  C22   C  CH3    0  -0.437  15.6562  -15.4710   5.8620
 VE7  C24   C  CR16   0  -0.223  20.2401  -14.5220   6.8055
 VE7  C26   C  CR16   0  -0.308  18.6252  -12.8176   2.5739
 VE7  C28   C  CR56   0   0.045  19.3711  -10.7825   1.5766
 VE7  C02   C  C      0   0.421  17.7221   -9.1699  -0.9330
 VE7  C04   C  CR5    0   0.052  19.6358   -9.6847   0.6896
 VE7  C05   C  CR5    0   0.320  20.3853   -8.8124   1.4145
 VE7  C06   C  CR6    0  -0.037  20.9691   -7.5217   1.0875
 VE7  C07   C  CR16   0  -0.305  20.3017   -6.6404   0.2289
 VE7  C08   C  CR16   0  -0.328  20.8591   -5.4271  -0.1186
 VE7  C09   C  CR6    0   0.379  22.1005   -5.0450   0.3953
 VE7  C12   C  CR16   0  -0.370  22.7656   -5.9020   1.2708
 VE7  C16   C  CR16   0  -0.414  19.9846  -11.3008   3.8883
 VE7  C18   C  CR6    0   0.116  19.2067  -13.4226   4.9301
 VE7  C19   C  CR16   0  -0.455  18.0146  -14.0959   5.2148
 VE7  C23   C  CR16   0  -0.351  19.0645  -15.1929   7.0869
 VE7  C25   C  CR16   0  -0.341  20.3215  -13.6401   5.7350
 VE7  C27   C  CR16   0  -0.350  18.6664  -11.9809   1.4742
 VE7  O01   O  O      0  -0.600  17.1328   -9.6668  -1.9096
 VE7  O10   O  O2     0  -0.464  22.5659   -3.8475   0.0021
 VE7  O14   O  O      0  -0.476  20.6238   -9.2838   2.6810
 VE7  O29   O  OC    -1  -0.590  17.2755   -8.3290  -0.1285
 VE7  H131  H  HCR6   0   0.256  22.7463   -7.7751   2.2772
 VE7  H223  H  HCH3   0   0.259  14.8938  -16.1082   6.3034
 VE7  H221  H  HCH3   0   0.227  15.3085  -14.4349   5.8934
 VE7  H222  H  HCH3   0   0.227  15.7959  -15.7627   4.8175
 VE7  H241  H  HCR6   0   0.255  21.1109  -14.6949   7.4247
 VE7  H261  H  HCR6   0   0.250  18.0955  -13.7587   2.4979
 VE7  H031  H  HCH2   0   0.234  19.3462  -10.5948  -1.1947
 VE7  H032  H  HCH2   0   0.251  19.8310   -8.9204  -1.2833
 VE7  H071  H  HCR6   0   0.268  19.3184   -6.8996  -0.1421
 VE7  H081  H  HCR6   0   0.261  20.3277   -4.7549  -0.7808
 VE7  H112  H  HCH3   0   0.259  23.9941   -2.4301   0.0599
 VE7  H111  H  HCH3   0   0.229  23.8063   -3.3071   1.5885
 VE7  H113  H  HCH3   0   0.229  24.6276   -4.0781   0.2132
 VE7  H121  H  HCR6   0   0.279  23.7256   -5.6408   1.6952
 VE7  H161  H  HCR6   0   0.263  20.4775  -11.0169   4.8096
 VE7  H191  H  HCR6   0   0.275  17.1464  -13.8996   4.5995
 VE7  H231  H  HCR6   0   0.259  19.0060  -15.8805   7.9214
 VE7  H251  H  HCR6   0   0.249  21.2585  -13.1448   5.5154
 VE7  H271  H  HCR6   0   0.251  18.1640  -12.2568   0.5554
 VE7  C03   C  CH2    0  -0.725  19.1953   -9.6182  -0.7279
 VE7  C11   C  CH3    0  -0.436  23.8133   -3.4076   0.5001
 VE7  O21   O  O2     0  -0.469  16.8288  -15.6600   6.6266

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
 VE7  O01  C02   deloc     1.244  0.020  1.244
 VE7  C02  C03   single    1.553  0.020  1.553
 VE7  C02  O29   deloc     1.247  0.020  1.247
 VE7  C03  C04   single    1.486  0.020  1.486
 VE7  C11  O10   single    1.413  0.020  1.413
 VE7  C08  C07   aromatic  1.380  0.020  1.380
 VE7  C08  C09   aromatic  1.397  0.020  1.397
 VE7  O10  C09   single    1.344  0.020  1.344
 VE7  C07  C06   aromatic  1.400  0.020  1.400
 VE7  C09  C12   aromatic  1.394  0.020  1.394
 VE7  C04  C05   aromatic  1.359  0.020  1.359
 VE7  C04  C28   aromatic  1.436  0.020  1.436
 VE7  C06  C05   single    1.454  0.020  1.454
 VE7  C06  C13   aromatic  1.394  0.020  1.394
 VE7  C12  C13   aromatic  1.387  0.020  1.387
 VE7  C05  O14   aromatic  1.372  0.020  1.372
 VE7  C28  C27   aromatic  1.394  0.020  1.394
 VE7  C28  C15   aromatic  1.394  0.020  1.394
 VE7  C27  C26   aromatic  1.382  0.020  1.382
 VE7  O14  C15   aromatic  1.348  0.020  1.348
 VE7  C26  C17   aromatic  1.408  0.020  1.408
 VE7  C15  C16   aromatic  1.381  0.020  1.381
 VE7  C16  C17   aromatic  1.394  0.020  1.394
 VE7  C17  C18   single    1.478  0.020  1.478
 VE7  C22  O21   single    1.413  0.020  1.413
 VE7  C18  C19   aromatic  1.398  0.020  1.398
 VE7  C18  C25   aromatic  1.392  0.020  1.392
 VE7  C19  C20   aromatic  1.391  0.020  1.391
 VE7  O21  C20   single    1.347  0.020  1.347
 VE7  C20  C23   aromatic  1.397  0.020  1.397
 VE7  C25  C24   aromatic  1.389  0.020  1.389
 VE7  C23  C24   aromatic  1.383  0.020  1.383
 VE7  C13  H131  single    0.930  0.020  1.080
 VE7  C22  H223  single    0.970  0.020  1.090
 VE7  C22  H221  single    0.970  0.020  1.090
 VE7  C22  H222  single    0.970  0.020  1.090
 VE7  C24  H241  single    0.930  0.020  1.080
 VE7  C26  H261  single    0.930  0.020  1.080
 VE7  C03  H031  single    0.970  0.020  1.090
 VE7  C03  H032  single    0.970  0.020  1.090
 VE7  C07  H071  single    0.930  0.020  1.080
 VE7  C08  H081  single    0.930  0.020  1.080
 VE7  C11  H112  single    0.970  0.020  1.090
 VE7  C11  H111  single    0.970  0.020  1.090
 VE7  C11  H113  single    0.970  0.020  1.090
 VE7  C12  H121  single    0.930  0.020  1.080
 VE7  C16  H161  single    0.930  0.020  1.080
 VE7  C19  H191  single    0.930  0.020  1.080
 VE7  C23  H231  single    0.930  0.020  1.080
 VE7  C25  H251  single    0.930  0.020  1.080
 VE7  C27  H271  single    0.930  0.020  1.080

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
 VE7  H131  C13  C12   118.32  3.000
 VE7  H131  C13  C06   120.27  3.000
 VE7  C12   C13  C06   121.40  3.000
 VE7  O14   C15  C16   126.45  3.000
 VE7  C16   C15  C28   123.72  3.000
 VE7  O14   C15  C28   109.83  3.000
 VE7  C18   C17  C16   120.07  3.000
 VE7  C18   C17  C26   120.15  3.000
 VE7  C16   C17  C26   119.77  3.000
 VE7  O21   C20  C23   116.26  3.000
 VE7  C23   C20  C19   119.69  3.000
 VE7  O21   C20  C19   124.05  3.000
 VE7  H222  C22  H221  108.72  3.000
 VE7  H222  C22  H223  108.73  3.000
 VE7  H221  C22  H223  108.70  3.000
 VE7  H222  C22  O21   112.05  3.000
 VE7  H221  C22  O21   112.04  3.000
 VE7  H223  C22  O21   106.49  3.000
 VE7  H241  C24  C25   119.67  3.000
 VE7  H241  C24  C23   119.34  3.000
 VE7  C25   C24  C23   120.98  3.000
 VE7  H261  C26  C27   119.00  3.000
 VE7  H261  C26  C17   118.98  3.000
 VE7  C27   C26  C17   122.01  3.000
 VE7  C27   C28  C04   134.83  3.000
 VE7  C27   C28  C15   118.80  3.000
 VE7  C04   C28  C15   106.37  3.000
 VE7  O29   C02  O01   127.32  3.000
 VE7  O29   C02  C03   116.70  3.000
 VE7  O01   C02  C03   115.95  3.000
 VE7  C05   C04  C03   130.05  3.000
 VE7  C05   C04  C28   105.24  3.000
 VE7  C03   C04  C28   124.67  3.000
 VE7  O14   C05  C06   116.28  3.000
 VE7  O14   C05  C04   111.56  3.000
 VE7  C06   C05  C04   132.15  3.000
 VE7  C07   C06  C05   120.37  3.000
 VE7  C05   C06  C13   121.62  3.000
 VE7  C07   C06  C13   118.01  3.000
 VE7  H071  C07  C08   119.42  3.000
 VE7  H071  C07  C06   119.51  3.000
 VE7  C08   C07  C06   121.04  3.000
 VE7  H081  C08  C09   119.43  3.000
 VE7  H081  C08  C07   120.11  3.000
 VE7  C09   C08  C07   120.46  3.000
 VE7  O10   C09  C12   124.51  3.000
 VE7  C12   C09  C08   119.14  3.000
 VE7  O10   C09  C08   116.36  3.000
 VE7  H121  C12  C09   121.42  3.000
 VE7  H121  C12  C13   118.64  3.000
 VE7  C09   C12  C13   119.94  3.000
 VE7  H161  C16  C17   121.46  3.000
 VE7  H161  C16  C15   121.31  3.000
 VE7  C17   C16  C15   117.21  3.000
 VE7  C25   C18  C19   119.32  3.000
 VE7  C25   C18  C17   120.75  3.000
 VE7  C19   C18  C17   119.92  3.000
 VE7  H191  C19  C18   118.74  3.000
 VE7  H191  C19  C20   120.68  3.000
 VE7  C18   C19  C20   120.56  3.000
 VE7  H231  C23  C24   120.73  3.000
 VE7  H231  C23  C20   119.68  3.000
 VE7  C24   C23  C20   119.59  3.000
 VE7  H251  C25  C18   120.30  3.000
 VE7  H251  C25  C24   119.84  3.000
 VE7  C18   C25  C24   119.85  3.000
 VE7  H271  C27  C28   121.06  3.000
 VE7  H271  C27  C26   120.46  3.000
 VE7  C28   C27  C26   118.48  3.000
 VE7  C11   O10  C09   118.68  3.000
 VE7  C05   O14  C15   106.99  3.000
 VE7  H032  C03  H031  105.82  3.000
 VE7  H032  C03  C04   109.89  3.000
 VE7  H031  C03  C04   109.06  3.000
 VE7  H032  C03  C02   107.44  3.000
 VE7  H031  C03  C02   109.42  3.000
 VE7  C04   C03  C02   114.83  3.000
 VE7  H113  C11  H111  108.81  3.000
 VE7  H113  C11  H112  108.74  3.000
 VE7  H111  C11  H112  108.75  3.000
 VE7  H113  C11  O10   111.97  3.000
 VE7  H111  C11  O10   111.95  3.000
 VE7  H112  C11  O10   106.50  3.000
 VE7  C22   O21  C20   118.72  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
 VE7  CONST_01  C08   C07  C06  C13     0.00   0.0  0
 VE7  CONST_04  C08   C09  C12  C13     0.00   0.0  0
 VE7  CONST_05  C05   C04  C28  C15     0.00   0.0  0
 VE7  CONST_06  C26   C27  C28  C15     0.00   0.0  0
 VE7  CONST_07  C04   C05  O14  C15     0.00   0.0  0
 VE7  CONST_08  C06   C05  O14  C15   180.00   0.0  0
 VE7  CONST_09  C26   C17  C16  C15     0.00   0.0  0
 VE7  CONST_10  C18   C17  C16  C15   180.00   0.0  0
 VE7  CONST_11  C28   C27  C26  C17     0.00   0.0  0
 VE7  CONST_12  C28   C15  C16  C17     0.00   0.0  0
 VE7  CONST_13  O14   C15  C16  C17   180.00   0.0  0
 VE7  CONST_14  C20   C19  C18  C17   180.00   0.0  0
 VE7  CONST_15  C24   C25  C18  C17   180.00   0.0  0
 VE7  CONST_16  C25   C18  C19  C20     0.00   0.0  0
 VE7  CONST_17  C25   C24  C23  C20     0.00   0.0  0
 VE7  CONST_18  C19   C18  C25  C24     0.00   0.0  0
 VE7  CONST_19  C19   C20  C23  C24     0.00   0.0  0
 VE7  CONST_20  C04   C28  C27  C26   180.00   0.0  0
 VE7  CONST_23  C06   C05  C04  C28   180.00   0.0  0
 VE7  CONST_24  O14   C05  C04  C28     0.00   0.0  0
 VE7  CONST_25  C05   O14  C15  C28     0.00   0.0  0
 VE7  CONST_27  O14   C15  C28  C04     0.00   0.0  0
 VE7  CONST_28  C16   C15  C28  C04   180.00   0.0  0
 VE7  CONST_29  C27   C28  C04  C05   180.00   0.0  0
 VE7  CONST_30  C08   C07  C06  C05   180.00   0.0  0
 VE7  CONST_31  C12   C13  C06  C05   180.00   0.0  0
 VE7  CONST_32  C16   C15  O14  C05   180.00   0.0  0
 VE7  CONST_33  C09   C08  C07  C06     0.00   0.0  0
 VE7  CONST_34  C09   C12  C13  C06     0.00   0.0  0
 VE7  CONST_35  C12   C09  C08  C07     0.00   0.0  0
 VE7  CONST_37  C12   C13  C06  C07     0.00   0.0  0
 VE7  CONST_38  C27   C28  C15  C16     0.00   0.0  0
 VE7  CONST_39  C27   C26  C17  C16     0.00   0.0  0
 VE7  CONST_42  C27   C26  C17  C18   180.00   0.0  0
 VE7  CONST_43  C23   C20  C19  C18     0.00   0.0  0
 VE7  CONST_44  C23   C24  C25  C18     0.00   0.0  0
 VE7  CONST_45  O14   C15  C28  C27   180.00   0.0  0
 VE7  CONST_46  O10   C09  C12  C13   180.00   0.0  0
 VE7  CONST_47  C03   C04  C28  C15   180.00   0.0  0
 VE7  CONST_48  O21   C20  C23  C24   180.00   0.0  0
 VE7  CONST_49  C06   C05  C04  C03     0.00   0.0  0
 VE7  CONST_50  O14   C05  C04  C03   180.00   0.0  0
 VE7  CONST_51  C27   C28  C04  C03     0.00   0.0  0
 VE7  CONST_52  O10   C09  C08  C07   180.00   0.0  0
 VE7  CONST_53  O21   C20  C19  C18   180.00   0.0  0
 VE7  CONST_54  H071  C07  C06  C13   180.00   0.0  0
 VE7  CONST_55  H271  C27  C28  C15   180.00   0.0  0
 VE7  CONST_56  H191  C19  C18  C17     0.00   0.0  0
 VE7  CONST_57  H251  C25  C18  C17     0.00   0.0  0
 VE7  CONST_58  H241  C24  C23  C20   180.00   0.0  0
 VE7  CONST_59  H161  C16  C17  C26   180.00   0.0  0
 VE7  CONST_60  H261  C26  C27  C28   180.00   0.0  0
 VE7  CONST_61  H131  C13  C06  C05     0.00   0.0  0
 VE7  CONST_62  H081  C08  C07  C06   180.00   0.0  0
 VE7  CONST_63  H121  C12  C13  C06   180.00   0.0  0
 VE7  CONST_64  H231  C23  C20  C19   180.00   0.0  0
 VE7  Var_01    C19   C20  O21  C22    -0.36  30.0  2
 VE7  Var_02    C02   C03  C04  C28    81.41  30.0  2
 VE7  Var_03    C12   C09  O10  C11    -0.07  30.0  2
 VE7  Var_04    O01   C02  C03  C04  -147.42  30.0  2
 VE7  Var_05    H223  C22  O21  C20   179.92  30.0  3
 VE7  Var_06    H112  C11  O10  C09   179.99  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
 VE7  plan-1  C13   0.020
 VE7  plan-1  C05   0.020
 VE7  plan-1  C06   0.020
 VE7  plan-1  C07   0.020
 VE7  plan-1  C08   0.020
 VE7  plan-1  C09   0.020
 VE7  plan-1  C12   0.020
 VE7  plan-1  O10   0.020
 VE7  plan-1  H131  0.020
 VE7  plan-1  H071  0.020
 VE7  plan-1  H081  0.020
 VE7  plan-1  H121  0.020
 VE7  plan-2  C17   0.020
 VE7  plan-2  C20   0.020
 VE7  plan-2  C24   0.020
 VE7  plan-2  C18   0.020
 VE7  plan-2  C19   0.020
 VE7  plan-2  C23   0.020
 VE7  plan-2  C25   0.020
 VE7  plan-2  H241  0.020
 VE7  plan-2  H191  0.020
 VE7  plan-2  H231  0.020
 VE7  plan-2  H251  0.020
 VE7  plan-2  O21   0.020
 VE7  plan-3  C15   0.020
 VE7  plan-3  C17   0.020
 VE7  plan-3  C26   0.020
 VE7  plan-3  C28   0.020
 VE7  plan-3  C04   0.020
 VE7  plan-3  C05   0.020
 VE7  plan-3  C06   0.020
 VE7  plan-3  C16   0.020
 VE7  plan-3  C18   0.020
 VE7  plan-3  C27   0.020
 VE7  plan-3  O14   0.020
 VE7  plan-3  H261  0.020
 VE7  plan-3  H161  0.020
 VE7  plan-3  H271  0.020
 VE7  plan-3  C03   0.020
 VE7  plan-4  C02   0.020
 VE7  plan-4  O01   0.020
 VE7  plan-4  O29   0.020
 VE7  plan-4  C03   0.020

