# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 20:04:12 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: (6-phenoxy-1-benzofuran-3-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1coc2cc(Oc3ccccc3)ccc12
#
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
 OVS  OVS  '(6-phenoxy-1-benzofuran-3-yl)acetic acid'  ligand  31  20  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OVS
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
 OVS  O11  O  O2     0  -0.421  -2.4667   1.0705   0.6392
 OVS  C12  C  CR6    0   0.274  -3.3043   0.1064   0.1707
 OVS  C13  C  CR16   0  -0.350  -4.6518   0.2723   0.4927
 OVS  C15  C  CR16   0  -0.303  -5.1860  -1.7383  -0.7240
 OVS  C20  C  CR56   0  -0.115   1.6344   0.6762   0.2827
 OVS  C02  C  C      0   0.331   4.2322  -1.3824   0.3913
 OVS  C05  C  CR5    0  -0.004   3.0115   0.8159  -0.1119
 OVS  C06  C  CR15   0  -0.045   2.9873   1.6904  -1.1378
 OVS  C08  C  CR56   0   0.448   0.9026   1.5001  -0.5728
 OVS  C09  C  CR16   0  -0.363  -0.4745   1.6445  -0.5100
 OVS  C10  C  CR6    0   0.231  -1.1051   0.9240   0.4874
 OVS  C14  C  CR16   0  -0.185  -5.5840  -0.6516   0.0461
 OVS  C16  C  CR16   0  -0.190  -3.8429  -1.8912  -1.0400
 OVS  C17  C  CR16   0  -0.322  -2.8936  -0.9771  -0.5993
 OVS  C18  C  CR16   0  -0.319  -0.4096   0.0856   1.3653
 OVS  C19  C  CR16   0  -0.225   0.9625  -0.0496   1.2630
 OVS  O01  O  O      0  -0.309   3.2379  -1.9413  -0.0959
 OVS  O03  O  OC    -1  -0.821   5.2691  -1.9095   0.8306
 OVS  O07  O  O      0  -0.462   1.7220   2.1139  -1.4455
 OVS  H1   H  HCR6   0   0.258  -4.9620   1.1273   1.0817
 OVS  H2   H  HCR6   0   0.224  -5.9136  -2.4569  -1.0767
 OVS  H3   H  HCH2   0   0.280   4.2320   0.4199   1.5753
 OVS  H4   H  HCH2   0   0.236   5.1104   0.5818   0.0802
 OVS  H5   H  HCR5   0   0.294   3.7780   2.0985  -1.7476
 OVS  H6   H  HCR6   0   0.276  -1.0242   2.2851  -1.1876
 OVS  H7   H  HCR6   0   0.258  -6.6281  -0.5150   0.2983
 OVS  H8   H  HCR6   0   0.274  -3.5202  -2.7309  -1.6410
 OVS  H9   H  HCR6   0   0.214  -1.8552  -1.1153  -0.8623
 OVS  H10  H  HCR6   0   0.253  -0.9563  -0.4564   2.1265
 OVS  H11  H  HCR6   0   0.270   1.4996  -0.7060   1.9324
 OVS  C04  C  CH2    0  -0.689   4.1935   0.1680   0.5094

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
 OVS  O01  C02  deloc     1.240  0.020  1.240
 OVS  C04  C02  single    1.555  0.020  1.555
 OVS  C04  C05  single    1.484  0.020  1.484
 OVS  C02  O03  deloc     1.243  0.020  1.243
 OVS  C05  C06  aromatic  1.348  0.020  1.348
 OVS  C05  C20  aromatic  1.439  0.020  1.439
 OVS  C06  O07  aromatic  1.369  0.020  1.369
 OVS  C20  C19  aromatic  1.393  0.020  1.393
 OVS  C20  C08  aromatic  1.395  0.020  1.395
 OVS  C19  C18  aromatic  1.382  0.020  1.382
 OVS  O07  C08  aromatic  1.345  0.020  1.345
 OVS  C08  C09  aromatic  1.386  0.020  1.386
 OVS  C18  C10  aromatic  1.399  0.020  1.399
 OVS  C16  C17  aromatic  1.390  0.020  1.390
 OVS  C16  C15  aromatic  1.388  0.020  1.388
 OVS  C17  C12  aromatic  1.391  0.020  1.391
 OVS  C09  C10  aromatic  1.383  0.020  1.383
 OVS  C10  O11  single    1.378  0.020  1.378
 OVS  C15  C14  aromatic  1.390  0.020  1.390
 OVS  C12  O11  single    1.360  0.020  1.360
 OVS  C12  C13  aromatic  1.395  0.020  1.395
 OVS  C14  C13  aromatic  1.386  0.020  1.386
 OVS  C13  H1   single    0.930  0.020  1.080
 OVS  C15  H2   single    0.930  0.020  1.080
 OVS  C04  H3   single    0.970  0.020  1.090
 OVS  C04  H4   single    0.970  0.020  1.090
 OVS  C06  H5   single    0.930  0.020  1.080
 OVS  C09  H6   single    0.930  0.020  1.080
 OVS  C14  H7   single    0.930  0.020  1.080
 OVS  C16  H8   single    0.930  0.020  1.080
 OVS  C17  H9   single    0.930  0.020  1.080
 OVS  C18  H10  single    0.930  0.020  1.080
 OVS  C19  H11  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
 OVS  C10  O11  C12  119.68  3.000
 OVS  C17  C12  C13  120.36  3.000
 OVS  C13  C12  O11  115.52  3.000
 OVS  C17  C12  O11  124.11  3.000
 OVS  H1   C13  C14  120.56  3.000
 OVS  H1   C13  C12  119.72  3.000
 OVS  C14  C13  C12  119.72  3.000
 OVS  H2   C15  C16  120.22  3.000
 OVS  H2   C15  C14  120.49  3.000
 OVS  C16  C15  C14  119.29  3.000
 OVS  C19  C20  C08  119.10  3.000
 OVS  C08  C20  C05  106.05  3.000
 OVS  C19  C20  C05  134.85  3.000
 OVS  O03  C02  O01  128.05  3.000
 OVS  O03  C02  C04  114.61  3.000
 OVS  O01  C02  C04  117.33  3.000
 OVS  C06  C05  C04  128.02  3.000
 OVS  C06  C05  C20  104.74  3.000
 OVS  C04  C05  C20  127.22  3.000
 OVS  H5   C06  O07  115.68  3.000
 OVS  H5   C06  C05  131.48  3.000
 OVS  O07  C06  C05  112.84  3.000
 OVS  O07  C08  C09  125.94  3.000
 OVS  C09  C08  C20  123.71  3.000
 OVS  O07  C08  C20  110.35  3.000
 OVS  H6   C09  C10  121.89  3.000
 OVS  H6   C09  C08  122.54  3.000
 OVS  C10  C09  C08  115.56  3.000
 OVS  C18  C10  C09  122.56  3.000
 OVS  C09  C10  O11  118.35  3.000
 OVS  C18  C10  O11  119.07  3.000
 OVS  H7   C14  C15  120.24  3.000
 OVS  H7   C14  C13  119.30  3.000
 OVS  C15  C14  C13  120.46  3.000
 OVS  H8   C16  C17  118.88  3.000
 OVS  H8   C16  C15  120.03  3.000
 OVS  C17  C16  C15  121.08  3.000
 OVS  H9   C17  C16  119.70  3.000
 OVS  H9   C17  C12  121.21  3.000
 OVS  C16  C17  C12  119.09  3.000
 OVS  H10  C18  C19  120.28  3.000
 OVS  H10  C18  C10  119.35  3.000
 OVS  C19  C18  C10  120.37  3.000
 OVS  H11  C19  C18  120.46  3.000
 OVS  H11  C19  C20  120.86  3.000
 OVS  C18  C19  C20  118.68  3.000
 OVS  C08  O07  C06  106.02  3.000
 OVS  H4   C04  H3   105.38  3.000
 OVS  H4   C04  C05  109.77  3.000
 OVS  H3   C04  C05  109.56  3.000
 OVS  H4   C04  C02  109.06  3.000
 OVS  H3   C04  C02  107.58  3.000
 OVS  C05  C04  C02  115.03  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
 OVS  CONST_01  C15  C16  C17  C12    0.00   0.0  0
 OVS  CONST_02  C15  C14  C13  C12    0.00   0.0  0
 OVS  CONST_03  C16  C17  C12  C13    0.00   0.0  0
 OVS  CONST_04  C16  C15  C14  C13    0.00   0.0  0
 OVS  CONST_05  O07  C06  C05  C20    0.00   0.0  0
 OVS  CONST_06  C10  C18  C19  C20    0.00   0.0  0
 OVS  CONST_07  C06  O07  C08  C20    0.00   0.0  0
 OVS  CONST_08  C10  C09  C08  C20    0.00   0.0  0
 OVS  CONST_09  C08  O07  C06  C05    0.00   0.0  0
 OVS  CONST_10  C18  C19  C20  C05  180.00   0.0  0
 OVS  CONST_11  O07  C08  C20  C05    0.00   0.0  0
 OVS  CONST_12  C09  C08  C20  C05  180.00   0.0  0
 OVS  CONST_13  C19  C20  C05  C06  180.00   0.0  0
 OVS  CONST_14  C08  C20  C05  C06    0.00   0.0  0
 OVS  CONST_15  C09  C08  O07  C06  180.00   0.0  0
 OVS  CONST_16  C18  C19  C20  C08    0.00   0.0  0
 OVS  CONST_17  C18  C10  C09  C08    0.00   0.0  0
 OVS  CONST_18  C19  C20  C08  C09    0.00   0.0  0
 OVS  CONST_19  C19  C18  C10  C09    0.00   0.0  0
 OVS  CONST_20  O07  C08  C09  C10  180.00   0.0  0
 OVS  CONST_21  C17  C16  C15  C14    0.00   0.0  0
 OVS  CONST_22  C17  C12  C13  C14    0.00   0.0  0
 OVS  CONST_23  O07  C08  C20  C19  180.00   0.0  0
 OVS  CONST_24  C19  C18  C10  O11  180.00   0.0  0
 OVS  CONST_25  C08  C09  C10  O11  180.00   0.0  0
 OVS  CONST_26  C16  C17  C12  O11  180.00   0.0  0
 OVS  CONST_27  C14  C13  C12  O11  180.00   0.0  0
 OVS  CONST_28  O07  C06  C05  C04  180.00   0.0  0
 OVS  CONST_29  C19  C20  C05  C04    0.00   0.0  0
 OVS  CONST_30  C08  C20  C05  C04  180.00   0.0  0
 OVS  CONST_31  H8   C16  C17  C12  180.00   0.0  0
 OVS  CONST_32  H7   C14  C13  C12  180.00   0.0  0
 OVS  CONST_33  H9   C17  C12  C13  180.00   0.0  0
 OVS  CONST_34  H2   C15  C14  C13  180.00   0.0  0
 OVS  CONST_35  H1   C13  C14  C15  180.00   0.0  0
 OVS  CONST_36  H5   C06  C05  C20  180.00   0.0  0
 OVS  CONST_37  H10  C18  C19  C20  180.00   0.0  0
 OVS  CONST_38  H6   C09  C08  C20  180.00   0.0  0
 OVS  CONST_39  H11  C19  C20  C05    0.00   0.0  0
 OVS  Var_01    C18  C10  O11  C12  -79.14  30.0  2
 OVS  Var_02    C17  C12  O11  C10   -7.48  30.0  2
 OVS  Var_03    C02  C04  C05  C20   64.73  30.0  2
 OVS  Var_04    O01  C02  C04  C05   -6.09  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
 OVS  plan-1  O11  0.020
 OVS  plan-1  C12  0.020
 OVS  plan-1  C13  0.020
 OVS  plan-1  C15  0.020
 OVS  plan-1  C14  0.020
 OVS  plan-1  C16  0.020
 OVS  plan-1  C17  0.020
 OVS  plan-1  H1   0.020
 OVS  plan-1  H2   0.020
 OVS  plan-1  H7   0.020
 OVS  plan-1  H8   0.020
 OVS  plan-1  H9   0.020
 OVS  plan-2  O11  0.020
 OVS  plan-2  C20  0.020
 OVS  plan-2  C05  0.020
 OVS  plan-2  C06  0.020
 OVS  plan-2  C08  0.020
 OVS  plan-2  C09  0.020
 OVS  plan-2  C10  0.020
 OVS  plan-2  C18  0.020
 OVS  plan-2  C19  0.020
 OVS  plan-2  O07  0.020
 OVS  plan-2  H5   0.020
 OVS  plan-2  H6   0.020
 OVS  plan-2  H10  0.020
 OVS  plan-2  H11  0.020
 OVS  plan-2  C04  0.020
 OVS  plan-3  C02  0.020
 OVS  plan-3  O01  0.020
 OVS  plan-3  O03  0.020
 OVS  plan-3  C04  0.020

