# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 18:28:57 2022
#   Inital geometry file: a 84 line input string
#   Ligand name: [5-(3-fluorophenyl)-1-benzofuran-3-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1coc2ccc(cc12)c3cccc(F)c3
#
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
 R7J  R7J  '[5-(3-fluorophenyl)-1-benzofuran-3-yl]acetic acid'  ligand  30  20  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R7J
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
 R7J  C10   C  CR16   0  -0.312   3.6320   9.0366  -13.0392
 R7J  C13   C  CR56   0   0.055   1.6944   7.1636  -12.4273
 R7J  C15   C  CR16   0  -0.319   1.7560   9.4167  -16.1678
 R7J  C17   C  CR16   0  -0.422   1.9215  11.6223  -17.1321
 R7J  C20   C  CR16   0  -0.474   2.6113  11.2293  -14.8429
 R7J  C02   C  C      0   0.396  -1.4878   6.7123  -11.9035
 R7J  C04   C  CH2    0  -0.642  -0.4169   5.6365  -12.2362
 R7J  C05   C  CR5    0   0.028   0.9361   6.0967  -11.8233
 R7J  C06   C  CR15   0  -0.055   1.7055   5.6582  -10.8062
 R7J  C08   C  CR56   0   0.362   2.8728   7.2641  -11.6873
 R7J  C09   C  CR16   0  -0.329   3.8608   8.1920  -11.9663
 R7J  C11   C  CR6    0   0.071   2.4591   8.9627  -13.8134
 R7J  C12   C  CR16   0  -0.414   1.4824   8.0226  -13.5019
 R7J  C14   C  CR6    0   0.101   2.2719   9.8805  -14.9565
 R7J  C16   C  CR16   0  -0.223   1.5854  10.2796  -17.2400
 R7J  C18   C  CR6    0   0.547   2.4283  12.0653  -15.9259
 R7J  F19   F  F      0  -0.316   2.7465  13.3639  -15.7935
 R7J  O01   O  OC    -1  -0.598  -1.6754   6.9280  -10.6921
 R7J  O03   O  O      0  -0.601  -2.0482   7.2661  -12.8685
 R7J  O07   O  O      0  -0.440   2.8810   6.3464  -10.7005
 R7J  H101  H  HCR6   0   0.257   4.3926   9.7623  -13.2986
 R7J  H151  H  HCR6   0   0.257   1.5069   8.3695  -16.2806
 R7J  H171  H  HCR6   0   0.278   1.7930  12.3041  -17.9625
 R7J  H201  H  HCR6   0   0.273   2.9956  11.6304  -13.9132
 R7J  H041  H  HCH2   0   0.236  -0.6588   4.7107  -11.7076
 R7J  H042  H  HCH2   0   0.220  -0.4154   5.4125  -13.3051
 R7J  H061  H  HCR5   0   0.280   1.5503   4.8760  -10.0789
 R7J  H091  H  HCR6   0   0.268   4.7715   8.2541  -11.3853
 R7J  H121  H  HCR6   0   0.250   0.5606   7.9738  -14.0685
 R7J  H161  H  HCR6   0   0.267   1.1937   9.9030  -18.1756

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
 R7J  C17  C16   aromatic  1.388  0.020  1.388
 R7J  C17  C18   aromatic  1.381  0.020  1.381
 R7J  C16  C15   aromatic  1.387  0.020  1.387
 R7J  F19  C18   single    1.344  0.020  1.344
 R7J  C18  C20   aromatic  1.380  0.020  1.380
 R7J  C15  C14   aromatic  1.396  0.020  1.396
 R7J  C20  C14   aromatic  1.396  0.020  1.396
 R7J  C14  C11   single    1.478  0.020  1.478
 R7J  C11  C12   aromatic  1.391  0.020  1.391
 R7J  C11  C10   aromatic  1.407  0.020  1.407
 R7J  C12  C13   aromatic  1.392  0.020  1.392
 R7J  O03  C02   deloc     1.246  0.020  1.246
 R7J  C10  C09   aromatic  1.385  0.020  1.385
 R7J  C13  C05   aromatic  1.442  0.020  1.442
 R7J  C13  C08   aromatic  1.395  0.020  1.395
 R7J  C04  C02   single    1.554  0.020  1.554
 R7J  C04  C05   single    1.488  0.020  1.488
 R7J  C02  O01   deloc     1.245  0.020  1.245
 R7J  C05  C06   aromatic  1.349  0.020  1.349
 R7J  C09  C08   aromatic  1.384  0.020  1.384
 R7J  C08  O07   aromatic  1.348  0.020  1.348
 R7J  C06  O07   aromatic  1.366  0.020  1.366
 R7J  C10  H101  single    0.930  0.020  1.080
 R7J  C15  H151  single    0.930  0.020  1.080
 R7J  C17  H171  single    0.930  0.020  1.080
 R7J  C20  H201  single    0.930  0.020  1.080
 R7J  C04  H041  single    0.970  0.020  1.090
 R7J  C04  H042  single    0.970  0.020  1.090
 R7J  C06  H061  single    0.930  0.020  1.080
 R7J  C09  H091  single    0.930  0.020  1.080
 R7J  C12  H121  single    0.930  0.020  1.080
 R7J  C16  H161  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
 R7J  H101  C10  C11   119.27  3.000
 R7J  H101  C10  C09   118.58  3.000
 R7J  C11   C10  C09   122.14  3.000
 R7J  C12   C13  C08   119.58  3.000
 R7J  C08   C13  C05   105.98  3.000
 R7J  C12   C13  C05   134.43  3.000
 R7J  H151  C15  C16   119.54  3.000
 R7J  H151  C15  C14   119.80  3.000
 R7J  C16   C15  C14   120.64  3.000
 R7J  H171  C17  C18   120.77  3.000
 R7J  H171  C17  C16   121.40  3.000
 R7J  C18   C17  C16   117.83  3.000
 R7J  H201  C20  C18   119.75  3.000
 R7J  H201  C20  C14   120.94  3.000
 R7J  C18   C20  C14   119.30  3.000
 R7J  O03   C02  O01   127.53  3.000
 R7J  O01   C02  C04   115.60  3.000
 R7J  O03   C02  C04   116.86  3.000
 R7J  H042  C04  H041  107.45  3.000
 R7J  H042  C04  C05   109.50  3.000
 R7J  H041  C04  C05   109.21  3.000
 R7J  H042  C04  C02   110.64  3.000
 R7J  H041  C04  C02   109.29  3.000
 R7J  C05   C04  C02   110.68  3.000
 R7J  C06   C05  C04   128.88  3.000
 R7J  C06   C05  C13   104.86  3.000
 R7J  C04   C05  C13   126.24  3.000
 R7J  H061  C06  O07   115.89  3.000
 R7J  H061  C06  C05   131.44  3.000
 R7J  O07   C06  C05   112.67  3.000
 R7J  O07   C08  C09   126.87  3.000
 R7J  O07   C08  C13   110.15  3.000
 R7J  C09   C08  C13   122.98  3.000
 R7J  H091  C09  C08   122.08  3.000
 R7J  H091  C09  C10   121.34  3.000
 R7J  C08   C09  C10   116.57  3.000
 R7J  C14   C11  C12   120.27  3.000
 R7J  C12   C11  C10   119.83  3.000
 R7J  C14   C11  C10   119.90  3.000
 R7J  H121  C12  C11   120.72  3.000
 R7J  H121  C12  C13   120.37  3.000
 R7J  C11   C12  C13   118.89  3.000
 R7J  C11   C14  C20   120.43  3.000
 R7J  C11   C14  C15   120.78  3.000
 R7J  C20   C14  C15   118.79  3.000
 R7J  H161  C16  C17   119.44  3.000
 R7J  H161  C16  C15   119.77  3.000
 R7J  C17   C16  C15   120.79  3.000
 R7J  F19   C18  C20   118.47  3.000
 R7J  C20   C18  C17   122.65  3.000
 R7J  F19   C18  C17   118.87  3.000
 R7J  C08   O07  C06   106.33  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
 R7J  CONST_03  C13   C12  C11  C10    0.00   0.0  0
 R7J  CONST_04  C13   C08  C09  C10    0.00   0.0  0
 R7J  CONST_05  O07   C08  C09  C10  180.00   0.0  0
 R7J  CONST_06  C14   C11  C12  C13  180.00   0.0  0
 R7J  CONST_07  O07   C06  C05  C13    0.00   0.0  0
 R7J  CONST_08  C06   O07  C08  C13    0.00   0.0  0
 R7J  CONST_09  C18   C17  C16  C15    0.00   0.0  0
 R7J  CONST_10  C18   C20  C14  C15    0.00   0.0  0
 R7J  CONST_12  C14   C15  C16  C17    0.00   0.0  0
 R7J  CONST_13  C14   C20  C18  C17    0.00   0.0  0
 R7J  CONST_14  C16   C17  C18  C20    0.00   0.0  0
 R7J  CONST_15  C16   C15  C14  C20    0.00   0.0  0
 R7J  CONST_17  C11   C12  C13  C05  180.00   0.0  0
 R7J  CONST_18  C09   C08  C13  C05  180.00   0.0  0
 R7J  CONST_19  O07   C08  C13  C05    0.00   0.0  0
 R7J  CONST_20  C08   O07  C06  C05    0.00   0.0  0
 R7J  CONST_21  C12   C13  C05  C06  180.00   0.0  0
 R7J  CONST_22  C08   C13  C05  C06    0.00   0.0  0
 R7J  CONST_23  C09   C08  O07  C06  180.00   0.0  0
 R7J  CONST_24  C11   C12  C13  C08    0.00   0.0  0
 R7J  CONST_25  C11   C10  C09  C08    0.00   0.0  0
 R7J  CONST_26  C14   C11  C10  C09  180.00   0.0  0
 R7J  CONST_27  C12   C11  C10  C09    0.00   0.0  0
 R7J  CONST_28  C12   C13  C08  C09    0.00   0.0  0
 R7J  CONST_29  C16   C15  C14  C11  180.00   0.0  0
 R7J  CONST_30  C18   C20  C14  C11  180.00   0.0  0
 R7J  CONST_31  O07   C08  C13  C12  180.00   0.0  0
 R7J  CONST_32  C12   C13  C05  C04    0.00   0.0  0
 R7J  CONST_33  C08   C13  C05  C04  180.00   0.0  0
 R7J  CONST_34  O07   C06  C05  C04  180.00   0.0  0
 R7J  CONST_35  F19   C18  C20  C14  180.00   0.0  0
 R7J  CONST_36  F19   C18  C17  C16  180.00   0.0  0
 R7J  CONST_37  H121  C12  C11  C10  180.00   0.0  0
 R7J  CONST_38  H061  C06  C05  C13  180.00   0.0  0
 R7J  CONST_39  H091  C09  C08  C13  180.00   0.0  0
 R7J  CONST_40  H171  C17  C16  C15  180.00   0.0  0
 R7J  CONST_41  H201  C20  C14  C15  180.00   0.0  0
 R7J  CONST_42  H151  C15  C16  C17  180.00   0.0  0
 R7J  CONST_43  H101  C10  C09  C08  180.00   0.0  0
 R7J  CONST_44  H161  C16  C15  C14  180.00   0.0  0
 R7J  Var_01    C02   C04  C05  C13  -69.12  30.0  2
 R7J  Var_02    O03   C02  C04  C05  113.06  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
 R7J  plan-1  C15   0.020
 R7J  plan-1  C17   0.020
 R7J  plan-1  C20   0.020
 R7J  plan-1  C11   0.020
 R7J  plan-1  C14   0.020
 R7J  plan-1  C16   0.020
 R7J  plan-1  C18   0.020
 R7J  plan-1  F19   0.020
 R7J  plan-1  H151  0.020
 R7J  plan-1  H171  0.020
 R7J  plan-1  H201  0.020
 R7J  plan-1  H161  0.020
 R7J  plan-2  C10   0.020
 R7J  plan-2  C13   0.020
 R7J  plan-2  C04   0.020
 R7J  plan-2  C05   0.020
 R7J  plan-2  C06   0.020
 R7J  plan-2  C08   0.020
 R7J  plan-2  C09   0.020
 R7J  plan-2  C11   0.020
 R7J  plan-2  C12   0.020
 R7J  plan-2  C14   0.020
 R7J  plan-2  O07   0.020
 R7J  plan-2  H101  0.020
 R7J  plan-2  H061  0.020
 R7J  plan-2  H091  0.020
 R7J  plan-2  H121  0.020
 R7J  plan-3  C02   0.020
 R7J  plan-3  C04   0.020
 R7J  plan-3  O01   0.020
 R7J  plan-3  O03   0.020

