# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:56:30 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 2',4'-dichloro-4-hydroxybiphenyl-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(ccc1O)c2ccc(Cl)cc2Cl
#
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
 3CA  3CA  '2',4'-dichloro-4-hydroxybiphenyl-3-carboxylic acid'  ligand  25  18  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3CA
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
 3CA  O1   O   O      0  -0.586  43.9851  -2.3468  53.3685
 3CA  C9   C   C      0   0.408  43.8792  -2.4068  54.6055
 3CA  O91  O   OC    -1  -0.594  44.0616  -3.4171  55.3143
 3CA  C8   C   CR6    0  -0.195  43.4954  -1.1294  55.3538
 3CA  C10  C   CR6    0   0.324  43.1882   0.0959  54.7371
 3CA  O10  O   OH1    0  -0.608  43.1903   0.2098  53.3977
 3CA  C11  C   CR16   0  -0.387  42.8716   1.2074  55.5225
 3CA  C12  C   CR16   0  -0.286  42.8491   1.1246  56.9011
 3CA  C13  C   CR6    0   0.060  43.1325  -0.0807  57.5374
 3CA  C7   C   CR16   0  -0.311  43.4506  -1.1774  56.7446
 3CA  C3   C   CR6    0   0.172  43.1297  -0.1593  59.0120
 3CA  C2   C   CR16   0  -0.326  43.9263   0.7153  59.7527
 3CA  C4   C   CR6    0  -0.134  42.3468  -1.0613  59.7342
 3CA  CL   CL  CL     0  -0.115  41.2746  -2.1472  58.9150
 3CA  C5   C   CR16   0  -0.146  42.3591  -1.1063  61.1205
 3CA  C6   C   CR6    0  -0.066  43.1722  -0.2229  61.8092
 3CA  CL1  CL  CL     0  -0.117  43.1963  -0.2734  63.5386
 3CA  C1   C   CR16   0  -0.185  43.9584   0.6979  61.1366
 3CA  H10  H   HOH1   0   0.468  42.9433   1.1101  53.1571
 3CA  H11  H   HCR6   0   0.266  42.6320   2.1510  55.0432
 3CA  H12  H   HCR6   0   0.257  42.5935   2.0034  57.4806
 3CA  H7   H   HCR6   0   0.244  43.6952  -2.1217  57.2118
 3CA  H2   H   HCR6   0   0.272  44.5499   1.4257  59.2249
 3CA  H5   H   HCR6   0   0.301  41.7366  -1.8136  61.6511
 3CA  H1   H   HCR6   0   0.285  44.5910   1.3871  61.6785

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
 3CA  O1   C9   deloc     1.243  0.020  1.243
 3CA  C9   O91  deloc     1.248  0.020  1.248
 3CA  C9   C8   single    1.529  0.020  1.529
 3CA  C8   C10  aromatic  1.406  0.020  1.406
 3CA  C8   C7   aromatic  1.392  0.020  1.392
 3CA  C10  O10  single    1.344  0.020  1.344
 3CA  C10  C11  aromatic  1.397  0.020  1.397
 3CA  O10  H10  single    0.850  0.020  0.980
 3CA  C11  C12  aromatic  1.381  0.020  1.381
 3CA  C11  H11  single    0.930  0.020  1.080
 3CA  C12  C13  aromatic  1.392  0.020  1.392
 3CA  C12  H12  single    0.930  0.020  1.080
 3CA  C13  C7   aromatic  1.390  0.020  1.390
 3CA  C13  C3   single    1.477  0.020  1.477
 3CA  C7   H7   single    0.930  0.020  1.080
 3CA  C3   C2   aromatic  1.396  0.020  1.396
 3CA  C3   C4   aromatic  1.396  0.020  1.396
 3CA  C2   C1   aromatic  1.384  0.020  1.384
 3CA  C2   H2   single    0.930  0.020  1.080
 3CA  C4   CL   single    1.732  0.020  1.732
 3CA  C4   C5   aromatic  1.387  0.020  1.387
 3CA  C5   C6   aromatic  1.384  0.020  1.384
 3CA  C5   H5   single    0.930  0.020  1.080
 3CA  C6   CL1  single    1.730  0.020  1.730
 3CA  C6   C1   aromatic  1.385  0.020  1.385
 3CA  C1   H1   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
 3CA  C8   C9   O91  115.79  3.000
 3CA  C8   C9   O1   117.90  3.000
 3CA  O91  C9   O1   126.31  3.000
 3CA  C7   C8   C10  117.47  3.000
 3CA  C7   C8   C9   117.91  3.000
 3CA  C10  C8   C9   124.63  3.000
 3CA  C11  C10  O10  119.54  3.000
 3CA  C11  C10  C8   119.75  3.000
 3CA  O10  C10  C8   120.71  3.000
 3CA  H10  O10  C10  109.11  3.000
 3CA  H11  C11  C12  119.30  3.000
 3CA  H11  C11  C10  119.57  3.000
 3CA  C12  C11  C10  121.13  3.000
 3CA  H12  C12  C13  120.39  3.000
 3CA  H12  C12  C11  119.29  3.000
 3CA  C13  C12  C11  120.32  3.000
 3CA  C3   C13  C7   121.87  3.000
 3CA  C3   C13  C12  120.14  3.000
 3CA  C7   C13  C12  117.97  3.000
 3CA  H7   C7   C13  119.61  3.000
 3CA  H7   C7   C8   117.02  3.000
 3CA  C13  C7   C8   123.36  3.000
 3CA  C4   C3   C2   116.78  3.000
 3CA  C4   C3   C13  123.51  3.000
 3CA  C2   C3   C13  119.70  3.000
 3CA  H2   C2   C1   118.84  3.000
 3CA  H2   C2   C3   118.76  3.000
 3CA  C1   C2   C3   122.40  3.000
 3CA  C5   C4   CL   117.25  3.000
 3CA  C5   C4   C3   122.21  3.000
 3CA  CL   C4   C3   120.51  3.000
 3CA  H5   C5   C6   120.76  3.000
 3CA  H5   C5   C4   120.43  3.000
 3CA  C6   C5   C4   118.80  3.000
 3CA  C1   C6   CL1  119.79  3.000
 3CA  C1   C6   C5   121.07  3.000
 3CA  CL1  C6   C5   119.13  3.000
 3CA  H1   C1   C6   120.83  3.000
 3CA  H1   C1   C2   120.44  3.000
 3CA  C6   C1   C2   118.73  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
 3CA  CONST_01  C12  C11  C10  C8     0.00   0.0  0
 3CA  CONST_02  C12  C13  C7   C8     0.00   0.0  0
 3CA  CONST_03  C3   C13  C7   C8   180.00   0.0  0
 3CA  CONST_04  C13  C7   C8   C10    0.00   0.0  0
 3CA  CONST_05  C13  C12  C11  C10    0.00   0.0  0
 3CA  CONST_06  C7   C8   C10  C11    0.00   0.0  0
 3CA  CONST_07  C7   C13  C12  C11    0.00   0.0  0
 3CA  CONST_08  C3   C13  C12  C11  180.00   0.0  0
 3CA  CONST_11  C1   C2   C3   C13  180.00   0.0  0
 3CA  CONST_12  C5   C4   C3   C13  180.00   0.0  0
 3CA  CONST_15  C6   C1   C2   C3     0.00   0.0  0
 3CA  CONST_16  C6   C5   C4   C3     0.00   0.0  0
 3CA  CONST_17  C5   C4   C3   C2     0.00   0.0  0
 3CA  CONST_18  C5   C6   C1   C2     0.00   0.0  0
 3CA  CONST_19  C1   C2   C3   C4     0.00   0.0  0
 3CA  CONST_20  C1   C6   C5   C4     0.00   0.0  0
 3CA  CONST_21  C11  C10  C8   C9   180.00   0.0  0
 3CA  CONST_22  C13  C7   C8   C9   180.00   0.0  0
 3CA  CONST_23  C7   C8   C10  O10  180.00   0.0  0
 3CA  CONST_24  C12  C11  C10  O10  180.00   0.0  0
 3CA  CONST_25  CL   C4   C3   C13    0.00   0.0  0
 3CA  CONST_26  CL   C4   C3   C2   180.00   0.0  0
 3CA  CONST_27  CL1  C6   C1   C2   180.00   0.0  0
 3CA  CONST_28  CL1  C6   C5   C4   180.00   0.0  0
 3CA  CONST_29  C6   C5   C4   CL   180.00   0.0  0
 3CA  CONST_30  H11  C11  C10  C8   180.00   0.0  0
 3CA  CONST_31  H7   C7   C8   C10  180.00   0.0  0
 3CA  CONST_32  H12  C12  C11  C10  180.00   0.0  0
 3CA  CONST_33  H2   C2   C3   C13    0.00   0.0  0
 3CA  CONST_34  H1   C1   C2   C3   180.00   0.0  0
 3CA  CONST_35  H5   C5   C4   C3   180.00   0.0  0
 3CA  Var_01    C10  C8   C9   O1     3.31  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
 3CA  plan-1  C9   0.020
 3CA  plan-1  C8   0.020
 3CA  plan-1  C10  0.020
 3CA  plan-1  O10  0.020
 3CA  plan-1  C11  0.020
 3CA  plan-1  C12  0.020
 3CA  plan-1  C13  0.020
 3CA  plan-1  C7   0.020
 3CA  plan-1  C3   0.020
 3CA  plan-1  H11  0.020
 3CA  plan-1  H12  0.020
 3CA  plan-1  H7   0.020
 3CA  plan-2  C13  0.020
 3CA  plan-2  C3   0.020
 3CA  plan-2  C2   0.020
 3CA  plan-2  C4   0.020
 3CA  plan-2  CL   0.020
 3CA  plan-2  C5   0.020
 3CA  plan-2  C6   0.020
 3CA  plan-2  CL1  0.020
 3CA  plan-2  C1   0.020
 3CA  plan-2  H2   0.020
 3CA  plan-2  H5   0.020
 3CA  plan-2  H1   0.020
 3CA  plan-3  O1   0.020
 3CA  plan-3  C9   0.020
 3CA  plan-3  O91  0.020
 3CA  plan-3  C8   0.020

