# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 08:36:21 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  18  12  .  2021-08-06  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  OH1   0  -0.589  -3.0618  -1.1860   0.0429
 BZ2  OAB   O  O     0  -0.430  -3.3520   1.0380   0.0089
 BZ2  CAC   C  CR16  0  -0.260   3.3198   0.5939  -0.0111
 BZ2  CAD   C  CR16  0  -0.262   3.1956  -0.8047   0.0181
 BZ2  CAE   C  CR16  0  -0.326   2.2075   1.4114  -0.0233
 BZ2  CAF   C  CR16  0  -0.338   1.9595  -1.4258   0.0355
 BZ2  CAG   C  CR15  0  -0.344  -0.4028   1.2759  -0.0097
 BZ2  OAH   O  O     0  -0.447  -0.4361  -0.9728   0.0358
 BZ2  CAI   C  C     0   0.470  -2.6377   0.0655   0.0223
 BZ2  CAJ   C  CR5   0   0.244  -1.1771   0.1664   0.0155
 BZ2  CAK   C  CR56  0   0.063   0.9472   0.8062  -0.0062
 BZ2  CAL   C  CR56  0   0.367   0.8553  -0.5885   0.0225
 BZ2  HOAA  H  HOH1  0   0.495  -4.0309  -1.2082   0.0442
 BZ2  HAC   H  HCR6  0   0.263   4.3082   1.0334  -0.0241
 BZ2  HAD   H  HCR6  0   0.269   4.0895  -1.4139   0.0278
 BZ2  HAE   H  HCR6  0   0.266   2.3066   2.4885  -0.0456
 BZ2  HAF   H  HCR6  0   0.277   1.8625  -2.5028   0.0566
 BZ2  HAG   H  HCR5  0   0.283  -0.7469   2.2974  -0.0289

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   single    1.322  0.020  1.322
 BZ2  OAA  HOAA  single    0.850  0.020  0.980
 BZ2  OAB  CAI   double    1.207  0.020  1.207
 BZ2  CAD  CAC   aromatic  1.404  0.020  1.404
 BZ2  CAE  CAC   aromatic  1.380  0.020  1.380
 BZ2  CAC  HAC   single    0.930  0.020  1.080
 BZ2  CAF  CAD   aromatic  1.384  0.020  1.384
 BZ2  CAD  HAD   single    0.930  0.020  1.080
 BZ2  CAK  CAE   aromatic  1.398  0.020  1.398
 BZ2  CAE  HAE   single    0.930  0.020  1.080
 BZ2  CAL  CAF   aromatic  1.386  0.020  1.386
 BZ2  CAF  HAF   single    0.930  0.020  1.080
 BZ2  CAJ  CAG   aromatic  1.353  0.020  1.353
 BZ2  CAG  CAK   aromatic  1.429  0.020  1.429
 BZ2  CAG  HAG   single    0.930  0.020  1.080
 BZ2  CAJ  OAH   aromatic  1.359  0.020  1.359
 BZ2  OAH  CAL   aromatic  1.347  0.020  1.347
 BZ2  CAI  CAJ   single    1.464  0.020  1.464
 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  HOAA  OAA  CAI  110.03  3.000
 BZ2  HAC   CAC  CAE  119.70  3.000
 BZ2  HAC   CAC  CAD  119.05  3.000
 BZ2  CAE   CAC  CAD  121.25  3.000
 BZ2  HAD   CAD  CAF  119.03  3.000
 BZ2  HAD   CAD  CAC  119.21  3.000
 BZ2  CAF   CAD  CAC  121.76  3.000
 BZ2  HAE   CAE  CAK  120.92  3.000
 BZ2  HAE   CAE  CAC  121.06  3.000
 BZ2  CAK   CAE  CAC  118.02  3.000
 BZ2  HAF   CAF  CAL  122.03  3.000
 BZ2  HAF   CAF  CAD  121.83  3.000
 BZ2  CAL   CAF  CAD  116.14  3.000
 BZ2  HAG   CAG  CAK  127.80  3.000
 BZ2  HAG   CAG  CAJ  126.48  3.000
 BZ2  CAK   CAG  CAJ  105.72  3.000
 BZ2  CAL   OAH  CAJ  106.46  3.000
 BZ2  CAJ   CAI  OAB  122.34  3.000
 BZ2  CAJ   CAI  OAA  112.67  3.000
 BZ2  OAB   CAI  OAA  124.99  3.000
 BZ2  CAI   CAJ  OAH  119.08  3.000
 BZ2  CAI   CAJ  CAG  128.86  3.000
 BZ2  OAH   CAJ  CAG  112.05  3.000
 BZ2  CAL   CAK  CAG  105.41  3.000
 BZ2  CAL   CAK  CAE  119.43  3.000
 BZ2  CAG   CAK  CAE  135.16  3.000
 BZ2  CAK   CAL  OAH  110.35  3.000
 BZ2  CAK   CAL  CAF  123.40  3.000
 BZ2  OAH   CAL  CAF  126.24  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  CONST_25  HOAA  OAA  CAI  CAJ  180.00   0.0  0
 BZ2  Var_01    CAG   CAJ  CAI  OAA  179.70  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
 BZ2  plan-2  HOAA  0.020

