# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:59:05 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: pentachlorophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
#
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
 PCI  PCI  'pentachlorophenol        '  ligand  13  12  .  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_PCI
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
 PCI  O1   O   OH1   0  -0.579   2.9567  -0.2167  -0.2241
 PCI  C1   C   CR6   0   0.527   1.6379  -0.1322  -0.1050
 PCI  C2   C   CR6   0  -0.147   0.9679  -0.1339   1.1178
 PCI  CL1  CL  CL    0  -0.050   1.8989  -0.2482   2.5565
 PCI  C3   C   CR6   0   0.037  -0.4173  -0.0451   1.1747
 PCI  CL2  CL  CL    0  -0.041  -1.2038  -0.0555   2.6908
 PCI  C4   C   CR6   0  -0.013  -1.1588   0.0502   0.0029
 PCI  CL3  CL  CL    0  -0.051  -2.8647   0.1634   0.0682
 PCI  C5   C   CR6   0   0.041  -0.4996   0.0551  -1.2237
 PCI  CL4  CL  CL    0  -0.042  -1.3959   0.1725  -2.6734
 PCI  C6   C   CR6   0  -0.128   0.8844  -0.0358  -1.2753
 PCI  CL5  CL  CL    0  -0.040   1.7118  -0.0320  -2.7733
 PCI  HO1  H   HOH1  0   0.486   3.3897  -0.3105   0.6358

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
 PCI  O1  C1   single    1.327  0.020  1.327
 PCI  O1  HO1  single    0.850  0.020  0.980
 PCI  C1  C2   aromatic  1.394  0.020  1.394
 PCI  C1  C6   aromatic  1.395  0.020  1.395
 PCI  C2  CL1  single    1.717  0.020  1.717
 PCI  C2  C3   aromatic  1.389  0.020  1.389
 PCI  C3  CL2  single    1.708  0.020  1.708
 PCI  C3  C4   aromatic  1.390  0.020  1.390
 PCI  C4  CL3  single    1.711  0.020  1.711
 PCI  C4  C5   aromatic  1.393  0.020  1.393
 PCI  C5  CL4  single    1.708  0.020  1.708
 PCI  C5  C6   aromatic  1.388  0.020  1.388
 PCI  C6  CL5  single    1.711  0.020  1.711

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
 PCI  HO1  O1  C1   111.80  3.000
 PCI  C6   C1  C2   118.43  3.000
 PCI  C6   C1  O1   117.77  3.000
 PCI  C2   C1  O1   123.80  3.000
 PCI  C3   C2  CL1  120.69  3.000
 PCI  C3   C2  C1   121.00  3.000
 PCI  CL1  C2  C1   118.31  3.000
 PCI  C4   C3  CL2  120.21  3.000
 PCI  C4   C3  C2   120.11  3.000
 PCI  CL2  C3  C2   119.68  3.000
 PCI  C5   C4  CL3  120.35  3.000
 PCI  C5   C4  C3   119.36  3.000
 PCI  CL3  C4  C3   120.28  3.000
 PCI  C6   C5  CL4  119.74  3.000
 PCI  C6   C5  C4   120.30  3.000
 PCI  CL4  C5  C4   119.96  3.000
 PCI  CL5  C6  C5   120.96  3.000
 PCI  CL5  C6  C1   118.25  3.000
 PCI  C5   C6  C1   120.79  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
 PCI  CONST_01  C4   C3  C2  C1     0.00  0.0  0
 PCI  CONST_02  C4   C5  C6  C1     0.00  0.0  0
 PCI  CONST_03  C5   C6  C1  C2     0.00  0.0  0
 PCI  CONST_04  C5   C4  C3  C2     0.00  0.0  0
 PCI  CONST_05  C6   C1  C2  C3     0.00  0.0  0
 PCI  CONST_06  C6   C5  C4  C3     0.00  0.0  0
 PCI  CONST_07  C3   C2  C1  O1   180.00  0.0  0
 PCI  CONST_08  C5   C6  C1  O1   180.00  0.0  0
 PCI  CONST_09  CL2  C3  C2  C1   180.00  0.0  0
 PCI  CONST_10  CL4  C5  C6  C1   180.00  0.0  0
 PCI  CONST_11  CL5  C6  C1  C2   180.00  0.0  0
 PCI  CONST_12  CL3  C4  C3  C2   180.00  0.0  0
 PCI  CONST_13  C6   C1  C2  CL1  180.00  0.0  0
 PCI  CONST_14  C4   C3  C2  CL1  180.00  0.0  0
 PCI  CONST_15  CL4  C5  C4  C3   180.00  0.0  0
 PCI  CONST_16  C5   C4  C3  CL2  180.00  0.0  0
 PCI  CONST_17  CL5  C6  C5  C4   180.00  0.0  0
 PCI  CONST_18  C6   C5  C4  CL3  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
 PCI  plan-1  O1   0.020
 PCI  plan-1  C1   0.020
 PCI  plan-1  C2   0.020
 PCI  plan-1  CL1  0.020
 PCI  plan-1  C3   0.020
 PCI  plan-1  CL2  0.020
 PCI  plan-1  C4   0.020
 PCI  plan-1  CL3  0.020
 PCI  plan-1  C5   0.020
 PCI  plan-1  CL4  0.020
 PCI  plan-1  C6   0.020
 PCI  plan-1  CL5  0.020

