# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 12:26:37 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 3,3',5,5'-tetrachlorobiphenyl-4,4'-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Cl)cc(cc1Cl)c2cc(Cl)c(O)c(Cl)c2
#
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
 PCQ  PCQ  3,3',5,5'-tetrachlorobiphenyl-4,4'-diol  ligand  24  18  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PCQ
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
 PCQ  CL1   CL  CL    0  -0.097   2.5199  -0.8023   3.7045
 PCQ  CL2   CL  CL    0  -0.089  -2.5573   0.9270   3.6511
 PCQ  O1    O   OH1   0  -0.586  -0.0919   0.0904   4.8690
 PCQ  C1    C   CR6   0   0.057   0.0130   0.0687   0.7147
 PCQ  C2    C   CR16  0  -0.267   1.1392  -0.3139   1.4369
 PCQ  C3    C   CR6   0  -0.152   1.1160  -0.3093   2.8188
 PCQ  C4    C   CR6   0   0.474  -0.0170   0.0688   3.5396
 PCQ  C5    C   CR6   0  -0.133  -1.1375   0.4446   2.7980
 PCQ  C6    C   CR16  0  -0.261  -1.1287   0.4492   1.4168
 PCQ  CL3   CL  CL    0  -0.097  -2.4658  -0.8262  -3.7528
 PCQ  CL4   CL  CL    0  -0.089   2.5850   0.9797  -3.6919
 PCQ  O1'   O   OH1   0  -0.586   0.1331   0.1091  -4.9137
 PCQ  C1'   C   CR6   0   0.058   0.0274   0.0715  -0.7595
 PCQ  C2'   C   CR16  0  -0.267  -1.0930  -0.3250  -1.4833
 PCQ  C3'   C   CR6   0  -0.152  -1.0693  -0.3155  -2.8652
 PCQ  C4'   C   CR6   0   0.474   0.0581   0.0817  -3.5844
 PCQ  C5'   C   CR6   0  -0.133   1.1726   0.4718  -2.8412
 PCQ  C6'   C   CR16  0  -0.261   1.1635   0.4713  -1.4600
 PCQ  HO1   H   HOH1  0   0.479   0.7414  -0.1893   5.2713
 PCQ  H21   H   HCR6  0   0.289   2.0361  -0.6396   0.9271
 PCQ  H61   H   HCR6  0   0.286  -2.0154   0.7725   0.8880
 PCQ  HO1'  H   HOH1  0   0.479  -0.6959  -0.1807  -5.3175
 PCQ  H2'1  H   HCR6  0   0.289  -1.9850  -0.6652  -0.9747
 PCQ  H6'1  H   HCR6  0   0.286   2.0451   0.8062  -0.9299

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
 PCQ  CL1  C3    single    1.732  0.020  1.732
 PCQ  CL2  C5    single    1.725  0.020  1.725
 PCQ  O1   C4    single    1.332  0.020  1.332
 PCQ  O1   HO1   single    0.850  0.020  0.980
 PCQ  C1   C2    aromatic  1.392  0.020  1.392
 PCQ  C1   C6    aromatic  1.393  0.020  1.393
 PCQ  C1   C1'   single    1.474  0.020  1.474
 PCQ  C2   C3    aromatic  1.382  0.020  1.382
 PCQ  C2   H21   single    0.930  0.020  1.080
 PCQ  C3   C4    aromatic  1.395  0.020  1.395
 PCQ  C4   C5    aromatic  1.395  0.020  1.395
 PCQ  C5   C6    aromatic  1.381  0.020  1.381
 PCQ  C6   H61   single    0.930  0.020  1.080
 PCQ  CL3  C3'   single    1.732  0.020  1.732
 PCQ  CL4  C5'   single    1.725  0.020  1.725
 PCQ  O1'  C4'   single    1.332  0.020  1.332
 PCQ  O1'  HO1'  single    0.850  0.020  0.980
 PCQ  C1'  C2'   aromatic  1.392  0.020  1.392
 PCQ  C1'  C6'   aromatic  1.393  0.020  1.393
 PCQ  C2'  C3'   aromatic  1.382  0.020  1.382
 PCQ  C2'  H2'1  single    0.930  0.020  1.080
 PCQ  C3'  C4'   aromatic  1.395  0.020  1.395
 PCQ  C4'  C5'   aromatic  1.395  0.020  1.395
 PCQ  C5'  C6'   aromatic  1.381  0.020  1.381
 PCQ  C6'  H6'1  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
 PCQ  HO1   O1   C4   111.24  3.000
 PCQ  C1'   C1   C6   120.75  3.000
 PCQ  C1'   C1   C2   120.77  3.000
 PCQ  C6    C1   C2   118.47  3.000
 PCQ  H21   C2   C3   119.09  3.000
 PCQ  H21   C2   C1   120.60  3.000
 PCQ  C3    C2   C1   120.29  3.000
 PCQ  C4    C3   C2   122.08  3.000
 PCQ  C4    C3   CL1  118.12  3.000
 PCQ  C2    C3   CL1  119.79  3.000
 PCQ  C5    C4   C3   116.78  3.000
 PCQ  C5    C4   O1   118.76  3.000
 PCQ  C3    C4   O1   124.46  3.000
 PCQ  C6    C5   C4   121.83  3.000
 PCQ  C6    C5   CL2  119.92  3.000
 PCQ  C4    C5   CL2  118.25  3.000
 PCQ  H61   C6   C5   118.99  3.000
 PCQ  H61   C6   C1   120.46  3.000
 PCQ  C5    C6   C1   120.54  3.000
 PCQ  HO1'  O1'  C4'  111.26  3.000
 PCQ  C6'   C1'  C2'  118.47  3.000
 PCQ  C6'   C1'  C1   120.74  3.000
 PCQ  C2'   C1'  C1   120.78  3.000
 PCQ  H2'1  C2'  C3'  119.10  3.000
 PCQ  H2'1  C2'  C1'  120.60  3.000
 PCQ  C3'   C2'  C1'  120.29  3.000
 PCQ  C4'   C3'  C2'  122.09  3.000
 PCQ  C4'   C3'  CL3  118.13  3.000
 PCQ  C2'   C3'  CL3  119.78  3.000
 PCQ  C5'   C4'  C3'  116.78  3.000
 PCQ  C5'   C4'  O1'  118.75  3.000
 PCQ  C3'   C4'  O1'  124.47  3.000
 PCQ  C6'   C5'  C4'  121.82  3.000
 PCQ  C6'   C5'  CL4  119.91  3.000
 PCQ  C4'   C5'  CL4  118.26  3.000
 PCQ  H6'1  C6'  C5'  118.98  3.000
 PCQ  H6'1  C6'  C1'  120.46  3.000
 PCQ  C5'   C6'  C1'  120.55  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
 PCQ  CONST_01  C4    C3   C2   C1     0.00  0.0  0
 PCQ  CONST_02  C4    C5   C6   C1     0.00  0.0  0
 PCQ  CONST_03  C3'   C2'  C1'  C1   180.00  0.0  0
 PCQ  CONST_04  C5'   C6'  C1'  C1   180.00  0.0  0
 PCQ  CONST_05  C5    C6   C1   C2     0.00  0.0  0
 PCQ  CONST_08  C5    C4   C3   C2     0.00  0.0  0
 PCQ  CONST_09  C6    C1   C2   C3     0.00  0.0  0
 PCQ  CONST_10  C1'   C1   C2   C3   180.00  0.0  0
 PCQ  CONST_11  C6    C5   C4   C3     0.00  0.0  0
 PCQ  CONST_12  C1'   C1   C6   C5   180.00  0.0  0
 PCQ  CONST_15  C4'   C3'  C2'  C1'    0.00  0.0  0
 PCQ  CONST_16  C4'   C5'  C6'  C1'    0.00  0.0  0
 PCQ  CONST_17  C5'   C6'  C1'  C2'    0.00  0.0  0
 PCQ  CONST_18  C5'   C4'  C3'  C2'    0.00  0.0  0
 PCQ  CONST_19  C6'   C1'  C2'  C3'    0.00  0.0  0
 PCQ  CONST_20  C6'   C5'  C4'  C3'    0.00  0.0  0
 PCQ  CONST_21  C1    C2   C3   CL1  180.00  0.0  0
 PCQ  CONST_22  C5    C4   C3   CL1  180.00  0.0  0
 PCQ  CONST_23  C3    C4   C5   CL2  180.00  0.0  0
 PCQ  CONST_24  C1    C6   C5   CL2  180.00  0.0  0
 PCQ  CONST_25  C2    C3   C4   O1   180.00  0.0  0
 PCQ  CONST_26  C6    C5   C4   O1   180.00  0.0  0
 PCQ  CONST_27  C1'   C2'  C3'  CL3  180.00  0.0  0
 PCQ  CONST_28  C5'   C4'  C3'  CL3  180.00  0.0  0
 PCQ  CONST_29  C3'   C4'  C5'  CL4  180.00  0.0  0
 PCQ  CONST_30  C1'   C6'  C5'  CL4  180.00  0.0  0
 PCQ  CONST_31  C2'   C3'  C4'  O1'  180.00  0.0  0
 PCQ  CONST_32  C6'   C5'  C4'  O1'  180.00  0.0  0
 PCQ  CONST_33  H2'1  C2'  C1'  C1     0.00  0.0  0
 PCQ  CONST_34  H6'1  C6'  C1'  C1     0.00  0.0  0
 PCQ  CONST_35  H61   C6   C1   C2   180.00  0.0  0
 PCQ  CONST_36  H21   C2   C3   C4   180.00  0.0  0

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
 PCQ  plan-1  CL1   0.020
 PCQ  plan-1  CL2   0.020
 PCQ  plan-1  O1    0.020
 PCQ  plan-1  C1    0.020
 PCQ  plan-1  C2    0.020
 PCQ  plan-1  C3    0.020
 PCQ  plan-1  C4    0.020
 PCQ  plan-1  C5    0.020
 PCQ  plan-1  C6    0.020
 PCQ  plan-1  C1'   0.020
 PCQ  plan-1  H21   0.020
 PCQ  plan-1  H61   0.020
 PCQ  plan-2  C1    0.020
 PCQ  plan-2  CL3   0.020
 PCQ  plan-2  CL4   0.020
 PCQ  plan-2  O1'   0.020
 PCQ  plan-2  C1'   0.020
 PCQ  plan-2  C2'   0.020
 PCQ  plan-2  C3'   0.020
 PCQ  plan-2  C4'   0.020
 PCQ  plan-2  C5'   0.020
 PCQ  plan-2  C6'   0.020
 PCQ  plan-2  H2'1  0.020
 PCQ  plan-2  H6'1  0.020

