# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 19:14:41 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 1-benzofuran-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1oc2ccccc2c1
#
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
 BZ2  BZ2  '1-benzofuran-2-carboxylic acid'  ligand  17  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BZ2
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
 BZ2  OAA  O  OC    -1  -0.590  -3.1042  -1.1793  -0.0477
 BZ2  OAB  O  O      0  -0.586  -3.2929   1.0529  -0.0105
 BZ2  CAC  C  CR16   0  -0.265   3.3494   0.5716   0.0119
 BZ2  CAD  C  CR16   0  -0.273   3.2321  -0.8252   0.0012
 BZ2  CAE  C  CR16   0  -0.342   2.2306   1.3856   0.0084
 BZ2  CAF  C  CR16   0  -0.344   1.9931  -1.4461  -0.0139
 BZ2  CAG  C  CR15   0  -0.398  -0.3869   1.2394  -0.0098
 BZ2  OAH  O  O      0  -0.453  -0.4048  -1.0011  -0.0287
 BZ2  CAI  C  C      0   0.349  -2.6628  -0.0191  -0.0281
 BZ2  CAJ  C  CR5    0   0.192  -1.1653   0.1322  -0.0231
 BZ2  CAK  C  CR56   0   0.068   0.9712   0.7817  -0.0061
 BZ2  CAL  C  CR56   0   0.350   0.8855  -0.6141  -0.0174
 BZ2  HAC  H  HCR6   0   0.254   4.3356   1.0174   0.0235
 BZ2  HAD  H  HCR6   0   0.258   4.1266  -1.4340   0.0058
 BZ2  HAE  H  HCR6   0   0.255   2.3301   2.4635   0.0166
 BZ2  HAF  H  HCR6   0   0.267   1.8988  -2.5240  -0.0213
 BZ2  HAG  H  HCR5   0   0.258  -0.7347   2.2594  -0.0026

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
 BZ2  CAI  OAA  deloc     1.242  0.020  1.242
 BZ2  OAB  CAI  deloc     1.244  0.020  1.244
 BZ2  CAD  CAC  aromatic  1.402  0.020  1.402
 BZ2  CAE  CAC  aromatic  1.384  0.020  1.384
 BZ2  CAC  HAC  single    0.930  0.020  1.080
 BZ2  CAF  CAD  aromatic  1.386  0.020  1.386
 BZ2  CAD  HAD  single    0.930  0.020  1.080
 BZ2  CAK  CAE  aromatic  1.397  0.020  1.397
 BZ2  CAE  HAE  single    0.930  0.020  1.080
 BZ2  CAL  CAF  aromatic  1.385  0.020  1.385
 BZ2  CAF  HAF  single    0.930  0.020  1.080
 BZ2  CAJ  CAG  aromatic  1.354  0.020  1.354
 BZ2  CAG  CAK  aromatic  1.433  0.020  1.433
 BZ2  CAG  HAG  single    0.930  0.020  1.080
 BZ2  CAJ  OAH  aromatic  1.365  0.020  1.365
 BZ2  OAH  CAL  aromatic  1.347  0.020  1.347
 BZ2  CAI  CAJ  single    1.505  0.020  1.505
 BZ2  CAL  CAK  aromatic  1.398  0.020  1.398

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
 BZ2  HAC  CAC  CAE  119.63  3.000
 BZ2  HAC  CAC  CAD  119.13  3.000
 BZ2  CAE  CAC  CAD  121.23  3.000
 BZ2  HAD  CAD  CAF  119.14  3.000
 BZ2  HAD  CAD  CAC  119.43  3.000
 BZ2  CAF  CAD  CAC  121.42  3.000
 BZ2  HAE  CAE  CAK  120.89  3.000
 BZ2  HAE  CAE  CAC  120.76  3.000
 BZ2  CAK  CAE  CAC  118.34  3.000
 BZ2  HAF  CAF  CAL  121.91  3.000
 BZ2  HAF  CAF  CAD  121.62  3.000
 BZ2  CAL  CAF  CAD  116.47  3.000
 BZ2  HAG  CAG  CAK  127.45  3.000
 BZ2  HAG  CAG  CAJ  126.06  3.000
 BZ2  CAK  CAG  CAJ  106.49  3.000
 BZ2  CAL  OAH  CAJ  107.17  3.000
 BZ2  CAJ  CAI  OAB  114.67  3.000
 BZ2  CAJ  CAI  OAA  116.60  3.000
 BZ2  OAB  CAI  OAA  128.73  3.000
 BZ2  CAI  CAJ  OAH  118.10  3.000
 BZ2  CAI  CAJ  CAG  130.88  3.000
 BZ2  OAH  CAJ  CAG  111.03  3.000
 BZ2  CAL  CAK  CAG  105.11  3.000
 BZ2  CAL  CAK  CAE  119.13  3.000
 BZ2  CAG  CAK  CAE  135.76  3.000
 BZ2  CAK  CAL  OAH  110.21  3.000
 BZ2  CAK  CAL  CAF  123.40  3.000
 BZ2  OAH  CAL  CAF  126.39  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
 BZ2  CONST_01  CAL  CAF  CAD  CAC    0.00   0.0  0
 BZ2  CONST_02  CAG  CAK  CAE  CAC  180.00   0.0  0
 BZ2  CONST_03  CAL  CAK  CAE  CAC    0.00   0.0  0
 BZ2  CONST_04  CAK  CAE  CAC  CAD    0.00   0.0  0
 BZ2  CONST_05  OAH  CAL  CAF  CAD  180.00   0.0  0
 BZ2  CONST_06  CAK  CAL  CAF  CAD    0.00   0.0  0
 BZ2  CONST_07  CAF  CAD  CAC  CAE    0.00   0.0  0
 BZ2  CONST_08  CAJ  CAG  CAK  CAE  180.00   0.0  0
 BZ2  CONST_09  CAF  CAL  CAK  CAE    0.00   0.0  0
 BZ2  CONST_10  OAH  CAL  CAK  CAE  180.00   0.0  0
 BZ2  CONST_11  CAJ  OAH  CAL  CAF  180.00   0.0  0
 BZ2  CONST_12  CAG  CAK  CAL  CAF  180.00   0.0  0
 BZ2  CONST_13  CAL  OAH  CAJ  CAG    0.00   0.0  0
 BZ2  CONST_14  OAH  CAL  CAK  CAG    0.00   0.0  0
 BZ2  CONST_15  CAK  CAG  CAJ  OAH    0.00   0.0  0
 BZ2  CONST_16  CAL  CAK  CAG  CAJ    0.00   0.0  0
 BZ2  CONST_17  CAK  CAL  OAH  CAJ    0.00   0.0  0
 BZ2  CONST_18  CAK  CAG  CAJ  CAI  180.00   0.0  0
 BZ2  CONST_19  CAL  OAH  CAJ  CAI  180.00   0.0  0
 BZ2  CONST_20  HAF  CAF  CAD  CAC  180.00   0.0  0
 BZ2  CONST_21  HAE  CAE  CAC  CAD  180.00   0.0  0
 BZ2  CONST_22  HAD  CAD  CAC  CAE  180.00   0.0  0
 BZ2  CONST_23  HAG  CAG  CAK  CAE    0.00   0.0  0
 BZ2  CONST_24  HAC  CAC  CAD  CAF  180.00   0.0  0
 BZ2  Var_01    CAG  CAJ  CAI  OAA  179.66  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
 BZ2  plan-1  CAC  0.020
 BZ2  plan-1  CAD  0.020
 BZ2  plan-1  CAE  0.020
 BZ2  plan-1  CAF  0.020
 BZ2  plan-1  CAG  0.020
 BZ2  plan-1  OAH  0.020
 BZ2  plan-1  CAI  0.020
 BZ2  plan-1  CAJ  0.020
 BZ2  plan-1  CAK  0.020
 BZ2  plan-1  CAL  0.020
 BZ2  plan-1  HAC  0.020
 BZ2  plan-1  HAD  0.020
 BZ2  plan-1  HAE  0.020
 BZ2  plan-1  HAF  0.020
 BZ2  plan-1  HAG  0.020
 BZ2  plan-2  OAA  0.020
 BZ2  plan-2  OAB  0.020
 BZ2  plan-2  CAI  0.020
 BZ2  plan-2  CAJ  0.020

