# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 10:55:16 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  26  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 PERFECT
;

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  -0.421  44.6136  -2.2900  53.5872
 3CA  C9   C   C     0   0.544  43.9084  -2.3338  54.5600
 3CA  O91  O   OH1   0  -0.580  43.4811  -3.5154  55.0029
 3CA  C8   C   CR6   0  -0.203  43.4882  -1.1440  55.3460
 3CA  C10  C   CR6   0   0.369  43.1632   0.0618  54.7080
 3CA  O10  O   OH1   0  -0.603  43.1666   0.1073  53.3725
 3CA  C11  C   CR16  0  -0.369  42.8129   1.1634  55.4847
 3CA  C12  C   CR16  0  -0.269  42.8002   1.0770  56.8639
 3CA  C13  C   CR6   0   0.059  43.1233  -0.1115  57.5154
 3CA  C7   C   CR16  0  -0.316  43.4615  -1.2100  56.7368
 3CA  C3   C   CR6   0   0.170  43.1364  -0.1749  58.9903
 3CA  C2   C   CR16  0  -0.322  43.9017   0.7403  59.7131
 3CA  C4   C   CR6   0  -0.129  42.3981  -1.1046  59.7238
 3CA  CL   CL  CL    0  -0.112  41.3723  -2.2458  58.9207
 3CA  C5   C   CR16  0  -0.143  42.4237  -1.1356  61.1099
 3CA  C6   C   CR6   0  -0.063  43.2041  -0.2115  61.7834
 3CA  CL1  CL  CL    0  -0.112  43.2450  -0.2450  63.5114
 3CA  C1   C   CR16  0  -0.183  43.9452   0.7360  61.0965
 3CA  H91  H   HOH1  0   0.488  42.8179  -3.4303  55.7002
 3CA  H10  H   HOH1  0   0.484  42.8775   0.9747  53.0652
 3CA  H11  H   HCR6  0   0.286  42.5410   2.0953  55.0037
 3CA  H12  H   HCR6  0   0.273  42.5198   1.9499  57.4399
 3CA  H7   H   HCR6  0   0.285  43.7594  -2.1269  57.2311
 3CA  H2   H   HCR6  0   0.276  44.4899   1.4717  59.1738
 3CA  H5   H   HCR6  0   0.304  41.8382  -1.8653  61.6518
 3CA  H1   H   HCR6  0   0.288  44.5516   1.4568  61.6267

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   double    1.202  0.020  1.202
 3CA  C9   O91  single    1.332  0.020  1.332
 3CA  C9   C8   single    1.487  0.020  1.487
 3CA  O91  H91  single    0.850  0.020  0.980
 3CA  C8   C10  aromatic  1.402  0.020  1.402
 3CA  C8   C7   aromatic  1.393  0.020  1.393
 3CA  C10  O10  single    1.336  0.020  1.336
 3CA  C10  C11  aromatic  1.393  0.020  1.393
 3CA  O10  H10  single    0.850  0.020  0.980
 3CA  C11  C12  aromatic  1.382  0.020  1.382
 3CA  C11  H11  single    0.930  0.020  1.080
 3CA  C12  C13  aromatic  1.393  0.020  1.393
 3CA  C12  H12  single    0.930  0.020  1.080
 3CA  C13  C7   aromatic  1.388  0.020  1.388
 3CA  C13  C3   single    1.476  0.020  1.476
 3CA  C7   H7   single    0.930  0.020  1.080
 3CA  C3   C2   aromatic  1.395  0.020  1.395
 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    1.729  0.020  1.729
 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  116.32  3.000
 3CA  C8   C9   O1   124.36  3.000
 3CA  O91  C9   O1   119.30  3.000
 3CA  H91  O91  C9   112.46  3.000
 3CA  C7   C8   C10  119.38  3.000
 3CA  C7   C8   C9   119.71  3.000
 3CA  C10  C8   C9   120.87  3.000
 3CA  C11  C10  O10  122.08  3.000
 3CA  C11  C10  C8   119.00  3.000
 3CA  O10  C10  C8   118.90  3.000
 3CA  H10  O10  C10  110.38  3.000
 3CA  H11  C11  C12  119.64  3.000
 3CA  H11  C11  C10  119.73  3.000
 3CA  C12  C11  C10  120.62  3.000
 3CA  H12  C12  C13  119.94  3.000
 3CA  H12  C12  C11  118.87  3.000
 3CA  C13  C12  C11  121.19  3.000
 3CA  C3   C13  C7   121.61  3.000
 3CA  C3   C13  C12  120.38  3.000
 3CA  C7   C13  C12  117.98  3.000
 3CA  H7   C7   C13  118.74  3.000
 3CA  H7   C7   C8   119.37  3.000
 3CA  C13  C7   C8   121.83  3.000
 3CA  C4   C3   C2   117.06  3.000
 3CA  C4   C3   C13  123.30  3.000
 3CA  C2   C3   C13  119.63  3.000
 3CA  H2   C2   C1   118.88  3.000
 3CA  H2   C2   C3   118.90  3.000
 3CA  C1   C2   C3   122.22  3.000
 3CA  C5   C4   CL   117.37  3.000
 3CA  C5   C4   C3   122.04  3.000
 3CA  CL   C4   C3   120.57  3.000
 3CA  H5   C5   C6   120.79  3.000
 3CA  H5   C5   C4   120.40  3.000
 3CA  C6   C5   C4   118.80  3.000
 3CA  C1   C6   CL1  119.76  3.000
 3CA  C1   C6   C5   121.12  3.000
 3CA  CL1  C6   C5   119.12  3.000
 3CA  H1   C1   C6   120.87  3.000
 3CA  H1   C1   C2   120.38  3.000
 3CA  C6   C1   C2   118.75  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  CONST_36  H91  O91  C9   C8     0.00   0.0  0
 3CA  Var_01    C10  C8   C9   O1    38.68  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
 3CA  plan-3  H91  0.020

