# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 04:51:46 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: (5-methyl-1-benzofuran-3-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2occ(CC(O)=O)c2c1
#
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
 RQG  RQG  '(5-methyl-1-benzofuran-3-yl)acetic acid'  ligand  23  14  .  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_RQG
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
 RQG  C10  C  C      0   0.397  16.1528  24.3887  12.5488
 RQG  C13  C  CR5    0   0.051  15.4795  21.2299  12.8251
 RQG  C02  C  C      0   0.093  13.6561  20.5590  14.2340
 RQG  C03  C  C1     0  -0.304  13.4790  19.4251  13.4205
 RQG  C04  C  C1     0  -0.330  14.2732  19.1726  12.3138
 RQG  C05  C  CR5    0   0.346  15.2698  20.0960  12.0447
 RQG  O06  O  O      0  -0.444  16.1597  20.0601  11.0286
 RQG  C07  C  CR15   0  -0.061  16.9357  21.1765  11.1604
 RQG  C08  C  CR5    0   0.042  16.5855  21.9301  12.2229
 RQG  C09  C  CH2    0  -0.659  17.1595  23.2144  12.7029
 RQG  O11  O  OC    -1  -0.605  15.9231  25.0650  13.5696
 RQG  O12  O  O      0  -0.596  15.6752  24.5498  11.4110
 RQG  C14  C  C1     0  -0.415  14.6601  21.4665  13.9297
 RQG  H1   H  HCH3   0   0.240  12.7515  19.9109  16.0798
 RQG  H2   H  HCH3   0   0.242  13.0614  21.6429  15.9957
 RQG  H3   H  HCH3   0   0.241  11.7194  20.9392  15.1005
 RQG  H4   H  H      0   0.246  12.6947  18.7198  13.6689
 RQG  H5   H  H      0   0.262  14.1135  18.3023  11.6908
 RQG  H6   H  HCR5   0   0.276  17.7082  21.3038  10.4174
 RQG  H7   H  HCH2   0   0.219  17.4581  23.1117  13.7486
 RQG  H8   H  HCH2   0   0.240  18.0633  23.4475  12.1328
 RQG  H10  H  H      0   0.239  14.8022  22.3509  14.5406
 RQG  C01  C  CH3    0  -0.720  12.7516  20.7755  15.4151

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
 RQG  O06  C07  aromatic  1.366  0.020  1.366
 RQG  O06  C05  aromatic  1.351  0.020  1.351
 RQG  C07  C08  aromatic  1.349  0.020  1.349
 RQG  O12  C10  deloc     1.244  0.020  1.244
 RQG  C05  C04  aromatic  1.385  0.020  1.385
 RQG  C05  C13  aromatic  1.392  0.020  1.392
 RQG  C08  C09  single    1.486  0.020  1.486
 RQG  C08  C13  aromatic  1.441  0.020  1.441
 RQG  C04  C03  aromatic  1.385  0.020  1.385
 RQG  C10  C09  single    1.554  0.020  1.554
 RQG  C10  O11  deloc     1.246  0.020  1.246
 RQG  C13  C14  aromatic  1.395  0.020  1.395
 RQG  C03  C02  aromatic  1.407  0.020  1.407
 RQG  C14  C02  aromatic  1.387  0.020  1.387
 RQG  C02  C01  single    1.503  0.020  1.503
 RQG  C01  H1   single    0.970  0.020  1.090
 RQG  C01  H2   single    0.970  0.020  1.090
 RQG  C01  H3   single    0.970  0.020  1.090
 RQG  C03  H4   single    0.930  0.020  1.080
 RQG  C04  H5   single    0.930  0.020  1.080
 RQG  C07  H6   single    0.930  0.020  1.080
 RQG  C09  H7   single    0.970  0.020  1.090
 RQG  C09  H8   single    0.970  0.020  1.090
 RQG  C14  H10  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
 RQG  O12  C10  O11  127.45  3.000
 RQG  O11  C10  C09  116.63  3.000
 RQG  O12  C10  C09  115.91  3.000
 RQG  C14  C13  C08  134.36  3.000
 RQG  C14  C13  C05  119.56  3.000
 RQG  C08  C13  C05  106.09  3.000
 RQG  C14  C02  C03  119.44  3.000
 RQG  C14  C02  C01  120.91  3.000
 RQG  C03  C02  C01  119.65  3.000
 RQG  H4   C03  C04  118.65  3.000
 RQG  H4   C03  C02  118.89  3.000
 RQG  C04  C03  C02  122.46  3.000
 RQG  H5   C04  C05  122.04  3.000
 RQG  H5   C04  C03  121.46  3.000
 RQG  C05  C04  C03  116.50  3.000
 RQG  O06  C05  C04  127.04  3.000
 RQG  C04  C05  C13  122.84  3.000
 RQG  O06  C05  C13  110.12  3.000
 RQG  C07  O06  C05  106.25  3.000
 RQG  H6   C07  C08  131.46  3.000
 RQG  H6   C07  O06  115.88  3.000
 RQG  C08  C07  O06  112.65  3.000
 RQG  C09  C08  C07  129.56  3.000
 RQG  C09  C08  C13  125.55  3.000
 RQG  C07  C08  C13  104.89  3.000
 RQG  H8   C09  H7   107.04  3.000
 RQG  H8   C09  C08  109.57  3.000
 RQG  H7   C09  C08  109.48  3.000
 RQG  H8   C09  C10  108.81  3.000
 RQG  H7   C09  C10  110.06  3.000
 RQG  C08  C09  C10  111.76  3.000
 RQG  H10  C14  C02  120.32  3.000
 RQG  H10  C14  C13  120.48  3.000
 RQG  C02  C14  C13  119.19  3.000
 RQG  H3   C01  H2   107.66  3.000
 RQG  H3   C01  H1   107.13  3.000
 RQG  H2   C01  H1   107.85  3.000
 RQG  H3   C01  C02  111.36  3.000
 RQG  H2   C01  C02  111.25  3.000
 RQG  H1   C01  C02  111.39  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
 RQG  CONST_01  C07  O06  C05  C13    0.00   0.0  0
 RQG  CONST_02  C03  C04  C05  C13    0.00   0.0  0
 RQG  CONST_03  O06  C07  C08  C13    0.00   0.0  0
 RQG  CONST_04  C03  C02  C14  C13    0.00   0.0  0
 RQG  CONST_05  C05  C04  C03  C02    0.00   0.0  0
 RQG  CONST_06  C05  C13  C14  C02    0.00   0.0  0
 RQG  CONST_07  C08  C13  C14  C02  180.00   0.0  0
 RQG  CONST_08  O06  C05  C04  C03  180.00   0.0  0
 RQG  CONST_09  C07  O06  C05  C04  180.00   0.0  0
 RQG  CONST_10  C08  C13  C05  C04  180.00   0.0  0
 RQG  CONST_11  C14  C13  C05  C04    0.00   0.0  0
 RQG  CONST_12  C14  C02  C03  C04    0.00   0.0  0
 RQG  CONST_13  C08  C07  O06  C05    0.00   0.0  0
 RQG  CONST_14  C07  C08  C13  C05    0.00   0.0  0
 RQG  CONST_15  C08  C13  C05  O06    0.00   0.0  0
 RQG  CONST_16  C14  C13  C05  O06  180.00   0.0  0
 RQG  CONST_17  C14  C13  C08  C07  180.00   0.0  0
 RQG  CONST_18  C01  C02  C14  C13  180.00   0.0  0
 RQG  CONST_19  C04  C03  C02  C01  180.00   0.0  0
 RQG  CONST_20  C09  C08  C13  C05  180.00   0.0  0
 RQG  CONST_21  C09  C08  C07  O06  180.00   0.0  0
 RQG  CONST_22  C14  C13  C08  C09    0.00   0.0  0
 RQG  CONST_23  H5   C04  C05  C13  180.00   0.0  0
 RQG  CONST_24  H6   C07  C08  C13  180.00   0.0  0
 RQG  CONST_25  H10  C14  C02  C03  180.00   0.0  0
 RQG  CONST_26  H4   C03  C04  C05  180.00   0.0  0
 RQG  Var_01    C07  C08  C09  C10  112.68  30.0  3
 RQG  Var_02    H1   C01  C02  C03   54.76  30.0  2
 RQG  Var_03    O12  C10  C09  C08  -53.78  30.0  2

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
 RQG  plan-1  C13  0.020
 RQG  plan-1  C02  0.020
 RQG  plan-1  C03  0.020
 RQG  plan-1  C04  0.020
 RQG  plan-1  C05  0.020
 RQG  plan-1  O06  0.020
 RQG  plan-1  C07  0.020
 RQG  plan-1  C08  0.020
 RQG  plan-1  C09  0.020
 RQG  plan-1  C14  0.020
 RQG  plan-1  H4   0.020
 RQG  plan-1  H5   0.020
 RQG  plan-1  H6   0.020
 RQG  plan-1  H10  0.020
 RQG  plan-1  C01  0.020
 RQG  plan-2  C10  0.020
 RQG  plan-2  C09  0.020
 RQG  plan-2  O11  0.020
 RQG  plan-2  O12  0.020

