# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 15:13:03 2021
#   Inital geometry file: a 58 line input string
#   Ligand name: 2-(1-benzofuran-3-yl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1coc2ccccc12
#
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
 MQB  MQB  '2-(1-benzofuran-3-yl)ethanoic acid'  ligand  21  13  .  2022-03-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MQB
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
 MQB  C4   C  CR15  0  -0.031  -11.9303  -14.1369  89.9361
 MQB  C5   C  CR56  0   0.365  -13.3459  -12.5412  90.3475
 MQB  C6   C  CR16  0  -0.338  -13.9125  -11.3005  90.5838
 MQB  C7   C  CR16  0  -0.272  -15.2805  -11.2818  90.8070
 MQB  C8   C  CR16  0  -0.261  -16.0386  -12.4598  90.7925
 MQB  C10  C  CR56  0   0.049  -14.0753  -13.7306  90.3248
 MQB  O1   O  OH1   0  -0.593  -14.4530  -17.9023  88.7138
 MQB  C1   C  C     0   0.556  -14.2011  -16.5990  88.7420
 MQB  O2   O  O     0  -0.432  -14.5888  -15.8270  87.9038
 MQB  C3   C  CR5   0   0.051  -13.1162  -14.7683  90.0482
 MQB  O3   O  O     0  -0.438  -12.0392  -12.7941  90.1099
 MQB  C9   C  CR16  0  -0.366  -15.4512  -13.6898  90.5513
 MQB  H1   H  HCR5  0   0.292  -10.9376  -14.5114  89.7382
 MQB  H2   H  HCR6  0   0.271  -13.3216  -10.3942  90.5934
 MQB  H3   H  HCR6  0   0.260  -15.7717  -10.3369  90.9982
 MQB  H4   H  HCR6  0   0.257  -17.1043  -12.4029  90.9707
 MQB  H5   H  HOH1  0   0.482  -14.9772  -18.1222  87.9293
 MQB  H6   H  HCH2  0   0.301  -13.8807  -16.5956  90.8434
 MQB  H7   H  HCH2  0   0.312  -12.4305  -16.7824  89.8955
 MQB  H8   H  HCR6  0   0.253  -16.0498  -14.5917  90.5464
 MQB  C2   C  CH2   0  -0.718  -13.3713  -16.2279  89.9469

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
 MQB  O2   C1   double    1.204  0.020  1.204
 MQB  C1   O1   single    1.328  0.020  1.328
 MQB  C1   C2   single    1.509  0.020  1.509
 MQB  C4   C3   aromatic  1.348  0.020  1.348
 MQB  C4   O3   aromatic  1.358  0.020  1.358
 MQB  C2   C3   single    1.485  0.020  1.485
 MQB  C3   C10  aromatic  1.440  0.020  1.440
 MQB  O3   C5   aromatic  1.352  0.020  1.352
 MQB  C10  C5   aromatic  1.395  0.020  1.395
 MQB  C10  C9   aromatic  1.395  0.020  1.395
 MQB  C5   C6   aromatic  1.384  0.020  1.384
 MQB  C9   C8   aromatic  1.384  0.020  1.384
 MQB  C6   C7   aromatic  1.386  0.020  1.386
 MQB  C8   C7   aromatic  1.401  0.020  1.401
 MQB  C4   H1   single    0.930  0.020  1.080
 MQB  C6   H2   single    0.930  0.020  1.080
 MQB  C7   H3   single    0.930  0.020  1.080
 MQB  C8   H4   single    0.930  0.020  1.080
 MQB  O1   H5   single    0.850  0.020  0.980
 MQB  C2   H6   single    0.970  0.020  1.090
 MQB  C2   H7   single    0.970  0.020  1.090
 MQB  C9   H8   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
 MQB  H1   C4   O3   116.12  3.000
 MQB  H1   C4   C3   131.44  3.000
 MQB  O3   C4   C3   112.45  3.000
 MQB  O3   C5   C10  110.05  3.000
 MQB  C10  C5   C6   123.56  3.000
 MQB  O3   C5   C6   126.39  3.000
 MQB  H2   C6   C7   121.75  3.000
 MQB  H2   C6   C5   121.92  3.000
 MQB  C7   C6   C5   116.33  3.000
 MQB  H3   C7   C8   119.37  3.000
 MQB  H3   C7   C6   119.23  3.000
 MQB  C8   C7   C6   121.40  3.000
 MQB  H4   C8   C9   119.56  3.000
 MQB  H4   C8   C7   119.15  3.000
 MQB  C9   C8   C7   121.29  3.000
 MQB  C9   C10  C3   135.18  3.000
 MQB  C9   C10  C5   119.21  3.000
 MQB  C3   C10  C5   105.62  3.000
 MQB  H5   O1   C1   110.04  3.000
 MQB  C2   C1   O2   125.12  3.000
 MQB  C2   C1   O1   111.26  3.000
 MQB  O2   C1   O1   123.62  3.000
 MQB  C2   C3   C10  127.37  3.000
 MQB  C10  C3   C4   105.33  3.000
 MQB  C2   C3   C4   127.28  3.000
 MQB  C5   O3   C4   106.55  3.000
 MQB  H8   C9   C10  121.35  3.000
 MQB  H8   C9   C8   120.43  3.000
 MQB  C10  C9   C8   118.22  3.000
 MQB  H7   C2   H6   105.58  3.000
 MQB  H7   C2   C3   110.72  3.000
 MQB  H6   C2   C3   110.74  3.000
 MQB  H7   C2   C1   108.11  3.000
 MQB  H6   C2   C1   108.38  3.000
 MQB  C3   C2   C1   112.99  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
 MQB  CONST_01  C5   C10  C3   C4      0.00   0.0  0
 MQB  CONST_02  C9   C10  C3   C4    180.00   0.0  0
 MQB  CONST_03  C10  C5   O3   C4      0.00   0.0  0
 MQB  CONST_04  C6   C5   O3   C4    180.00   0.0  0
 MQB  CONST_05  C3   C4   O3   C5      0.00   0.0  0
 MQB  CONST_06  C8   C9   C10  C5      0.00   0.0  0
 MQB  CONST_07  C8   C7   C6   C5      0.00   0.0  0
 MQB  CONST_08  C3   C10  C5   C6    180.00   0.0  0
 MQB  CONST_09  C9   C10  C5   C6      0.00   0.0  0
 MQB  CONST_10  C9   C8   C7   C6      0.00   0.0  0
 MQB  CONST_11  O3   C5   C6   C7    180.00   0.0  0
 MQB  CONST_12  C10  C5   C6   C7      0.00   0.0  0
 MQB  CONST_13  C10  C9   C8   C7      0.00   0.0  0
 MQB  CONST_14  C3   C10  C9   C8    180.00   0.0  0
 MQB  CONST_15  O3   C4   C3   C10     0.00   0.0  0
 MQB  CONST_16  O3   C5   C10  C3      0.00   0.0  0
 MQB  CONST_17  C9   C10  C5   O3    180.00   0.0  0
 MQB  CONST_18  C2   C3   C10  C5    180.00   0.0  0
 MQB  CONST_19  O3   C4   C3   C2    180.00   0.0  0
 MQB  CONST_20  C9   C10  C3   C2      0.00   0.0  0
 MQB  CONST_21  H1   C4   O3   C5    180.00   0.0  0
 MQB  CONST_22  H8   C9   C10  C5    180.00   0.0  0
 MQB  CONST_23  H3   C7   C6   C5    180.00   0.0  0
 MQB  CONST_24  H4   C8   C7   C6    180.00   0.0  0
 MQB  CONST_25  H2   C6   C7   C8    180.00   0.0  0
 MQB  CONST_26  H5   O1   C1   O2      0.00   0.0  0
 MQB  Var_01    C1   C2   C3   C4   -113.82  30.0  2
 MQB  Var_02    C3   C2   C1   O1   -177.51  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
 MQB  plan-1  C4   0.020
 MQB  plan-1  C5   0.020
 MQB  plan-1  C6   0.020
 MQB  plan-1  C7   0.020
 MQB  plan-1  C8   0.020
 MQB  plan-1  C10  0.020
 MQB  plan-1  C3   0.020
 MQB  plan-1  O3   0.020
 MQB  plan-1  C9   0.020
 MQB  plan-1  H1   0.020
 MQB  plan-1  H2   0.020
 MQB  plan-1  H3   0.020
 MQB  plan-1  H4   0.020
 MQB  plan-1  H8   0.020
 MQB  plan-1  C2   0.020
 MQB  plan-2  O1   0.020
 MQB  plan-2  C1   0.020
 MQB  plan-2  O2   0.020
 MQB  plan-2  H5   0.020
 MQB  plan-2  C2   0.020

