# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 04:06:34 2020
#   Inital geometry file: a 67 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
 NEW  NEW  3,3',5,5'-tetrachlorobiphenyl-4,4'-diol  ligand  24  18  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NEW
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
 NEW  O2   O   OH1   0  -0.586   4.9000   0.1736  -0.0139
 NEW  C9   C   CR6   0   0.474   3.5712   0.0961   0.0263
 NEW  C8   C   CR6   0  -0.133   2.8215   1.2036  -0.3716
 NEW  CL2  CL  CL    0  -0.089   3.6638   2.6113  -0.9052
 NEW  C10  C   CR6   0  -0.152   2.8585  -1.0281   0.4440
 NEW  CL4  CL  CL    0  -0.097   3.7542  -2.4151   0.9658
 NEW  C11  C   CR16  0  -0.267   1.4767  -1.0551   0.4664
 NEW  C12  C   CR6   0   0.058   0.7466   0.0583   0.0623
 NEW  C7   C   CR16  0  -0.262   1.4405   1.1910  -0.3583
 NEW  C3   C   CR6   0   0.058  -0.7275   0.0415   0.0791
 NEW  C2   C   CR16  0  -0.262  -1.4482   1.1746   0.4506
 NEW  C4   C   CR16  0  -0.267  -1.4310  -1.1050  -0.2772
 NEW  C5   C   CR6   0  -0.152  -2.8130  -1.1093  -0.2567
 NEW  CL5  CL  CL    0  -0.097  -3.6756  -2.5389  -0.7152
 NEW  C6   C   CR6   0   0.474  -3.5523   0.0153   0.1105
 NEW  O1   O   OH1   0  -0.586  -4.8826   0.0643   0.1450
 NEW  C1   C   CR6   0  -0.133  -2.8292   1.1560   0.4613
 NEW  CL1  CL  CL    0  -0.089  -3.7053   2.5659   0.9310
 NEW  HO2  H   HOH1  0   0.479   5.3086  -0.6504   0.2833
 NEW  H11  H   HCR6  0   0.289   0.9732  -1.9442   0.8213
 NEW  H7   H   HCR6  0   0.286   0.9045   2.0666  -0.6995
 NEW  H2   H   HCR6  0   0.286  -0.9334   2.0761   0.7551
 NEW  H4   H   HCR6  0   0.289  -0.9062  -1.9967  -0.5934
 NEW  HO1  H   HOH1  0   0.479  -5.2714  -0.7795  -0.1219

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
 NEW  O2   C9   single    1.332  0.020  1.332
 NEW  O2   HO2  single    0.850  0.020  0.980
 NEW  C9   C8   aromatic  1.395  0.020  1.395
 NEW  C9   C10  aromatic  1.395  0.020  1.395
 NEW  C8   CL2  single    1.725  0.020  1.725
 NEW  C8   C7   aromatic  1.381  0.020  1.381
 NEW  C10  CL4  single    1.732  0.020  1.732
 NEW  C10  C11  aromatic  1.382  0.020  1.382
 NEW  C11  C12  aromatic  1.391  0.020  1.391
 NEW  C11  H11  single    0.930  0.020  1.080
 NEW  C12  C7   aromatic  1.393  0.020  1.393
 NEW  C12  C3   single    1.474  0.020  1.474
 NEW  C7   H7   single    0.930  0.020  1.080
 NEW  C3   C2   aromatic  1.393  0.020  1.393
 NEW  C3   C4   aromatic  1.391  0.020  1.391
 NEW  C2   C1   aromatic  1.381  0.020  1.381
 NEW  C2   H2   single    0.930  0.020  1.080
 NEW  C4   C5   aromatic  1.382  0.020  1.382
 NEW  C4   H4   single    0.930  0.020  1.080
 NEW  C5   CL5  single    1.732  0.020  1.732
 NEW  C5   C6   aromatic  1.395  0.020  1.395
 NEW  C6   O1   single    1.332  0.020  1.332
 NEW  C6   C1   aromatic  1.395  0.020  1.395
 NEW  O1   HO1  single    0.850  0.020  0.980
 NEW  C1   CL1  single    1.725  0.020  1.725

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
 NEW  HO2  O2   C9   111.28  3.000
 NEW  C10  C9   C8   116.77  3.000
 NEW  C10  C9   O2   124.45  3.000
 NEW  C8   C9   O2   118.77  3.000
 NEW  C7   C8   CL2  119.91  3.000
 NEW  C7   C8   C9   121.82  3.000
 NEW  CL2  C8   C9   118.26  3.000
 NEW  C11  C10  CL4  119.77  3.000
 NEW  C11  C10  C9   122.09  3.000
 NEW  CL4  C10  C9   118.13  3.000
 NEW  H11  C11  C12  120.58  3.000
 NEW  H11  C11  C10  119.13  3.000
 NEW  C12  C11  C10  120.28  3.000
 NEW  C3   C12  C7   120.71  3.000
 NEW  C3   C12  C11  120.81  3.000
 NEW  C7   C12  C11  118.48  3.000
 NEW  H7   C7   C12  120.42  3.000
 NEW  H7   C7   C8   119.01  3.000
 NEW  C12  C7   C8   120.55  3.000
 NEW  C4   C3   C2   118.48  3.000
 NEW  C4   C3   C12  120.80  3.000
 NEW  C2   C3   C12  120.73  3.000
 NEW  H2   C2   C1   119.01  3.000
 NEW  H2   C2   C3   120.43  3.000
 NEW  C1   C2   C3   120.55  3.000
 NEW  H4   C4   C5   119.13  3.000
 NEW  H4   C4   C3   120.58  3.000
 NEW  C5   C4   C3   120.28  3.000
 NEW  C6   C5   CL5  118.12  3.000
 NEW  C6   C5   C4   122.09  3.000
 NEW  CL5  C5   C4   119.79  3.000
 NEW  C1   C6   O1   118.76  3.000
 NEW  C1   C6   C5   116.78  3.000
 NEW  O1   C6   C5   124.47  3.000
 NEW  HO1  O1   C6   111.25  3.000
 NEW  CL1  C1   C6   118.26  3.000
 NEW  CL1  C1   C2   119.93  3.000
 NEW  C6   C1   C2   121.82  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
 NEW  CONST_01  C12  C7   C8   C9     0.00  0.0  0
 NEW  CONST_02  C12  C11  C10  C9     0.00  0.0  0
 NEW  CONST_03  C11  C10  C9   C8     0.00  0.0  0
 NEW  CONST_04  C11  C12  C7   C8     0.00  0.0  0
 NEW  CONST_05  C3   C12  C7   C8   180.00  0.0  0
 NEW  CONST_06  C7   C8   C9   C10    0.00  0.0  0
 NEW  CONST_07  C7   C12  C11  C10    0.00  0.0  0
 NEW  CONST_08  C3   C12  C11  C10  180.00  0.0  0
 NEW  CONST_11  C1   C2   C3   C12  180.00  0.0  0
 NEW  CONST_12  C5   C4   C3   C12  180.00  0.0  0
 NEW  CONST_15  C6   C1   C2   C3     0.00  0.0  0
 NEW  CONST_16  C6   C5   C4   C3     0.00  0.0  0
 NEW  CONST_17  C5   C4   C3   C2     0.00  0.0  0
 NEW  CONST_18  C5   C6   C1   C2     0.00  0.0  0
 NEW  CONST_19  C1   C2   C3   C4     0.00  0.0  0
 NEW  CONST_20  C1   C6   C5   C4     0.00  0.0  0
 NEW  CONST_21  C7   C8   C9   O2   180.00  0.0  0
 NEW  CONST_22  C11  C10  C9   O2   180.00  0.0  0
 NEW  CONST_23  CL4  C10  C9   C8   180.00  0.0  0
 NEW  CONST_24  C10  C9   C8   CL2  180.00  0.0  0
 NEW  CONST_25  C12  C7   C8   CL2  180.00  0.0  0
 NEW  CONST_26  C12  C11  C10  CL4  180.00  0.0  0
 NEW  CONST_27  CL1  C1   C2   C3   180.00  0.0  0
 NEW  CONST_28  CL5  C5   C4   C3   180.00  0.0  0
 NEW  CONST_29  O1   C6   C1   C2   180.00  0.0  0
 NEW  CONST_30  O1   C6   C5   C4   180.00  0.0  0
 NEW  CONST_31  CL1  C1   C6   C5   180.00  0.0  0
 NEW  CONST_32  C1   C6   C5   CL5  180.00  0.0  0
 NEW  CONST_33  H7   C7   C8   C9   180.00  0.0  0
 NEW  CONST_34  H11  C11  C10  C9   180.00  0.0  0
 NEW  CONST_35  H2   C2   C3   C12    0.00  0.0  0
 NEW  CONST_36  H4   C4   C3   C12    0.00  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
 NEW  plan-1  O2   0.020
 NEW  plan-1  C9   0.020
 NEW  plan-1  C8   0.020
 NEW  plan-1  CL2  0.020
 NEW  plan-1  C10  0.020
 NEW  plan-1  CL4  0.020
 NEW  plan-1  C11  0.020
 NEW  plan-1  C12  0.020
 NEW  plan-1  C7   0.020
 NEW  plan-1  C3   0.020
 NEW  plan-1  H11  0.020
 NEW  plan-1  H7   0.020
 NEW  plan-2  C12  0.020
 NEW  plan-2  C3   0.020
 NEW  plan-2  C2   0.020
 NEW  plan-2  C4   0.020
 NEW  plan-2  C5   0.020
 NEW  plan-2  CL5  0.020
 NEW  plan-2  C6   0.020
 NEW  plan-2  O1   0.020
 NEW  plan-2  C1   0.020
 NEW  plan-2  CL1  0.020
 NEW  plan-2  H2   0.020
 NEW  plan-2  H4   0.020

