# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 06:25:21 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: 2-hydroxy-5-(thiophen-3-yl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(ccc1O)c2cscc2
#
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
 VR7  VR7  '2-hydroxy-5-(thiophen-3-yl)benzoic acid'  ligand  22  15  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VR7
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
 VR7  CAA  C  CR16   0  -0.356  -68.8611  -34.2518  -40.7867
 VR7  CAB  C  CR6    0  -0.176  -67.7892  -34.0524  -39.9204
 VR7  CAC  C  CR6    0   0.313  -68.0901  -33.7883  -38.5727
 VR7  CAD  C  CR16   0  -0.379  -69.4244  -33.7368  -38.1608
 VR7  CAE  C  CR16   0  -0.316  -70.4600  -33.9494  -39.0494
 VR7  CAF  C  CR6    0   0.107  -70.1962  -34.2128  -40.3925
 VR7  CAH  C  C      0   0.401  -66.3721  -34.1563  -40.5014
 VR7  CAK  C  CR5    0   0.170  -71.2875  -34.4228  -41.3541
 VR7  CAL  C  CR15   0  -0.226  -72.5707  -34.9553  -41.0105
 VR7  CAM  C  CR15   0  -0.464  -73.4113  -35.0559  -42.0733
 VR7  CAO  C  CR15   0  -0.567  -71.2150  -34.1345  -42.6901
 VR7  OAG  O  OH1    0  -0.608  -67.1078  -33.5672  -37.6790
 VR7  OAI  O  O      0  -0.590  -66.2996  -34.1411  -41.7470
 VR7  OAJ  O  OC    -1  -0.578  -65.4242  -34.2602  -39.7051
 VR7  SAN  S  S2     0   0.218  -72.6686  -34.5031  -43.5146
 VR7  H1   H  HCR6   0   0.237  -68.6229  -34.4646  -41.8208
 VR7  H2   H  HCR6   0   0.261  -69.6551  -33.5197  -37.1228
 VR7  H3   H  HCR6   0   0.249  -71.4791  -33.8895  -38.6875
 VR7  H4   H  HCR5   0   0.261  -72.8458  -35.2700  -40.0135
 VR7  H5   H  HCR5   0   0.292  -74.4212  -35.4358  -42.0852
 VR7  H6   H  HCR5   0   0.287  -70.3855  -33.7017  -43.2288
 VR7  H7   H  HOH1   0   0.465  -67.4969  -33.3910  -36.8146

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
 VR7  SAN  CAO  aromatic  1.711  0.020  1.711
 VR7  SAN  CAM  aromatic  1.713  0.020  1.713
 VR7  CAO  CAK  aromatic  1.369  0.020  1.369
 VR7  CAM  CAL  aromatic  1.359  0.020  1.359
 VR7  OAI  CAH  deloc     1.248  0.020  1.248
 VR7  CAK  CAL  aromatic  1.431  0.020  1.431
 VR7  CAK  CAF  single    1.470  0.020  1.470
 VR7  CAA  CAF  aromatic  1.393  0.020  1.393
 VR7  CAA  CAB  aromatic  1.393  0.020  1.393
 VR7  CAH  CAB  single    1.535  0.020  1.535
 VR7  CAH  OAJ  deloc     1.242  0.020  1.242
 VR7  CAF  CAE  aromatic  1.394  0.020  1.394
 VR7  CAB  CAC  aromatic  1.406  0.020  1.406
 VR7  CAE  CAD  aromatic  1.381  0.020  1.381
 VR7  CAC  CAD  aromatic  1.397  0.020  1.397
 VR7  CAC  OAG  single    1.346  0.020  1.346
 VR7  CAA  H1   single    0.930  0.020  1.080
 VR7  CAD  H2   single    0.930  0.020  1.080
 VR7  CAE  H3   single    0.930  0.020  1.080
 VR7  CAL  H4   single    0.930  0.020  1.080
 VR7  CAM  H5   single    0.930  0.020  1.080
 VR7  CAO  H6   single    0.930  0.020  1.080
 VR7  OAG  H7   single    0.850  0.020  0.980

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
 VR7  H1   CAA  CAF  119.14  3.000
 VR7  H1   CAA  CAB  116.94  3.000
 VR7  CAF  CAA  CAB  123.91  3.000
 VR7  CAH  CAB  CAC  124.97  3.000
 VR7  CAC  CAB  CAA  117.29  3.000
 VR7  CAH  CAB  CAA  117.74  3.000
 VR7  OAG  CAC  CAD  119.67  3.000
 VR7  OAG  CAC  CAB  120.73  3.000
 VR7  CAD  CAC  CAB  119.59  3.000
 VR7  H2   CAD  CAE  119.13  3.000
 VR7  H2   CAD  CAC  119.49  3.000
 VR7  CAE  CAD  CAC  121.38  3.000
 VR7  H3   CAE  CAF  120.70  3.000
 VR7  H3   CAE  CAD  118.82  3.000
 VR7  CAF  CAE  CAD  120.47  3.000
 VR7  CAK  CAF  CAE  121.13  3.000
 VR7  CAE  CAF  CAA  117.36  3.000
 VR7  CAK  CAF  CAA  121.51  3.000
 VR7  OAJ  CAH  OAI  126.62  3.000
 VR7  OAJ  CAH  CAB  117.87  3.000
 VR7  OAI  CAH  CAB  115.50  3.000
 VR7  CAO  CAK  CAL  111.12  3.000
 VR7  CAL  CAK  CAF  124.19  3.000
 VR7  CAO  CAK  CAF  124.70  3.000
 VR7  H4   CAL  CAM  122.85  3.000
 VR7  H4   CAL  CAK  123.91  3.000
 VR7  CAM  CAL  CAK  113.23  3.000
 VR7  H5   CAM  SAN  120.67  3.000
 VR7  H5   CAM  CAL  127.85  3.000
 VR7  SAN  CAM  CAL  111.47  3.000
 VR7  H6   CAO  SAN  119.91  3.000
 VR7  H6   CAO  CAK  127.75  3.000
 VR7  SAN  CAO  CAK  112.33  3.000
 VR7  H7   OAG  CAC  109.31  3.000
 VR7  CAO  SAN  CAM   91.86  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
 VR7  CONST_03  CAD  CAE  CAF  CAA    0.00   0.0  0
 VR7  CONST_04  CAD  CAC  CAB  CAA    0.00   0.0  0
 VR7  CONST_05  CAK  CAF  CAA  CAB  180.00   0.0  0
 VR7  CONST_06  CAE  CAF  CAA  CAB    0.00   0.0  0
 VR7  CONST_07  CAE  CAD  CAC  CAB    0.00   0.0  0
 VR7  CONST_08  CAF  CAA  CAB  CAC    0.00   0.0  0
 VR7  CONST_09  CAF  CAE  CAD  CAC    0.00   0.0  0
 VR7  CONST_10  CAK  CAF  CAE  CAD  180.00   0.0  0
 VR7  CONST_13  SAN  CAO  CAK  CAF  180.00   0.0  0
 VR7  CONST_14  CAM  CAL  CAK  CAF  180.00   0.0  0
 VR7  CONST_15  CAM  SAN  CAO  CAK    0.00   0.0  0
 VR7  CONST_16  SAN  CAM  CAL  CAK    0.00   0.0  0
 VR7  CONST_17  CAO  SAN  CAM  CAL    0.00   0.0  0
 VR7  CONST_18  SAN  CAO  CAK  CAL    0.00   0.0  0
 VR7  CONST_19  CAO  CAK  CAL  CAM    0.00   0.0  0
 VR7  CONST_20  OAG  CAC  CAB  CAA  180.00   0.0  0
 VR7  CONST_21  CAH  CAB  CAC  CAD  180.00   0.0  0
 VR7  CONST_22  OAG  CAC  CAD  CAE  180.00   0.0  0
 VR7  CONST_23  CAH  CAB  CAA  CAF  180.00   0.0  0
 VR7  CONST_24  H3   CAE  CAF  CAA  180.00   0.0  0
 VR7  CONST_25  H2   CAD  CAC  CAB  180.00   0.0  0
 VR7  CONST_26  H1   CAA  CAB  CAC  180.00   0.0  0
 VR7  CONST_27  H6   CAO  CAK  CAF    0.00   0.0  0
 VR7  CONST_28  H4   CAL  CAK  CAF    0.00   0.0  0
 VR7  CONST_29  H5   CAM  CAL  CAK  180.00   0.0  0
 VR7  Var_01    OAI  CAH  CAB  CAA   14.04  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
 VR7  plan-1  CAF  0.020
 VR7  plan-1  CAK  0.020
 VR7  plan-1  CAL  0.020
 VR7  plan-1  CAM  0.020
 VR7  plan-1  CAO  0.020
 VR7  plan-1  SAN  0.020
 VR7  plan-1  H4   0.020
 VR7  plan-1  H5   0.020
 VR7  plan-1  H6   0.020
 VR7  plan-2  CAA  0.020
 VR7  plan-2  CAB  0.020
 VR7  plan-2  CAC  0.020
 VR7  plan-2  CAD  0.020
 VR7  plan-2  CAE  0.020
 VR7  plan-2  CAF  0.020
 VR7  plan-2  CAH  0.020
 VR7  plan-2  CAK  0.020
 VR7  plan-2  OAG  0.020
 VR7  plan-2  H1   0.020
 VR7  plan-2  H2   0.020
 VR7  plan-2  H3   0.020
 VR7  plan-3  CAB  0.020
 VR7  plan-3  CAH  0.020
 VR7  plan-3  OAI  0.020
 VR7  plan-3  OAJ  0.020

