# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 14:52:28 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 4-[3,5-bis(chloranyl)pyridin-2-yl]oxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1
#
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
 8OB  8OB  4-[3,5-bis(chloranyl)pyridin-2-yl]oxyphenol  ligand  23  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8OB
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
 8OB  N    N   N     0  -0.434   0.4185  -0.8735  -0.1670
 8OB  C    C   CR6   0  -0.200   1.7432   1.0733   0.1214
 8OB  O    O   O2    0  -0.506  -0.5860   1.1385   0.3118
 8OB  C1   C   CR6   0   0.587   0.5112   0.4080   0.0815
 8OB  C10  C   CR16  0  -0.038   2.8928   0.3522  -0.1087
 8OB  C2   C   CR6   0   0.332  -1.8241   0.5246   0.2527
 8OB  C3   C   CR16  0  -0.295  -2.4359   0.1196   1.4267
 8OB  C4   C   CR16  0  -0.338  -3.7071  -0.4301   1.3869
 8OB  C5   C   CR6   0   0.357  -4.3662  -0.5815   0.1689
 8OB  C6   C   CR16  0  -0.384  -3.7388  -0.1729  -1.0061
 8OB  C7   C   CR16  0  -0.289  -2.4680   0.3801  -0.9628
 8OB  C8   C   CR16  0  -0.019   1.5186  -1.5823  -0.3930
 8OB  C9   C   CR6   0  -0.142   2.7735  -1.0073  -0.3730
 8OB  O1   O   OH1   0  -0.631  -5.6008  -1.1207   0.1855
 8OB  CL   CL  CL    0  -0.083   1.8061   2.7583   0.4520
 8OB  CL1  CL  CL    0  -0.106   4.1771  -1.9629  -0.6708
 8OB  H6   H   HCR6  0   0.317   3.8600   0.8352  -0.0828
 8OB  H    H   HCR6  0   0.274  -1.9296   0.2399   2.3759
 8OB  H1   H   HCR6  0   0.272  -4.1908  -0.7411   2.3040
 8OB  H3   H   HCR6  0   0.279  -4.2385  -0.2837  -1.9616
 8OB  H4   H   HCR6  0   0.277  -1.9897   0.6996  -1.8797
 8OB  H5   H   HCR6  0   0.296   1.3917  -2.6389  -0.5940
 8OB  H2   H   HOH1  0   0.476  -5.9548  -1.1806  -0.7086

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
 8OB  CL1  C9   single    1.724  0.020  1.724
 8OB  C9   C10  aromatic  1.390  0.020  1.390
 8OB  C9   C8   aromatic  1.381  0.020  1.381
 8OB  C10  C    aromatic  1.376  0.020  1.376
 8OB  C8   N    aromatic  1.328  0.020  1.328
 8OB  C    CL   single    1.718  0.020  1.718
 8OB  C    C1   aromatic  1.401  0.020  1.401
 8OB  N    C1   aromatic  1.309  0.020  1.309
 8OB  C1   O    single    1.338  0.020  1.338
 8OB  O    C2   single    1.383  0.020  1.383
 8OB  C2   C3   aromatic  1.384  0.020  1.384
 8OB  C2   C7   aromatic  1.383  0.020  1.383
 8OB  C3   C4   aromatic  1.386  0.020  1.386
 8OB  C7   C6   aromatic  1.387  0.020  1.387
 8OB  C4   C5   aromatic  1.393  0.020  1.393
 8OB  C6   C5   aromatic  1.393  0.020  1.393
 8OB  C5   O1   single    1.347  0.020  1.347
 8OB  C10  H6   single    0.930  0.020  1.080
 8OB  C3   H    single    0.930  0.020  1.080
 8OB  C4   H1   single    0.930  0.020  1.080
 8OB  C6   H3   single    0.930  0.020  1.080
 8OB  C7   H4   single    0.930  0.020  1.080
 8OB  C8   H5   single    0.930  0.020  1.080
 8OB  O1   H2   single    0.850  0.020  0.980

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
 8OB  C8   N    C1   119.75  3.000
 8OB  CL   C    C10  121.02  3.000
 8OB  CL   C    C1   120.23  3.000
 8OB  C10  C    C1   118.75  3.000
 8OB  C2   O    C1   118.97  3.000
 8OB  O    C1   C    117.19  3.000
 8OB  O    C1   N    120.61  3.000
 8OB  C    C1   N    122.20  3.000
 8OB  H6   C10  C9   121.21  3.000
 8OB  H6   C10  C    120.59  3.000
 8OB  C9   C10  C    118.20  3.000
 8OB  C7   C2   C3   120.59  3.000
 8OB  C7   C2   O    120.04  3.000
 8OB  C3   C2   O    119.29  3.000
 8OB  H    C3   C4   119.89  3.000
 8OB  H    C3   C2   120.29  3.000
 8OB  C4   C3   C2   119.82  3.000
 8OB  H1   C4   C5   119.87  3.000
 8OB  H1   C4   C3   119.98  3.000
 8OB  C5   C4   C3   120.15  3.000
 8OB  O1   C5   C6   122.71  3.000
 8OB  O1   C5   C4   117.79  3.000
 8OB  C6   C5   C4   119.49  3.000
 8OB  H3   C6   C7   119.40  3.000
 8OB  H3   C6   C5   120.38  3.000
 8OB  C7   C6   C5   120.22  3.000
 8OB  H4   C7   C6   119.75  3.000
 8OB  H4   C7   C2   120.53  3.000
 8OB  C6   C7   C2   119.72  3.000
 8OB  H5   C8   C9   121.03  3.000
 8OB  H5   C8   N    117.08  3.000
 8OB  C9   C8   N    121.89  3.000
 8OB  CL1  C9   C8   120.45  3.000
 8OB  C8   C9   C10  119.21  3.000
 8OB  CL1  C9   C10  120.34  3.000
 8OB  H2   O1   C5   110.50  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
 8OB  CONST_01  C10  C9   C8   N     0.00   0.0  0
 8OB  CONST_02  C10  C    C1   N     0.00   0.0  0
 8OB  CONST_03  C8   C9   C10  C     0.00   0.0  0
 8OB  CONST_04  C8   N    C1   C     0.00   0.0  0
 8OB  CONST_05  C9   C10  C    C1    0.00   0.0  0
 8OB  CONST_06  C9   C8   N    C1    0.00   0.0  0
 8OB  CONST_07  C5   C4   C3   C2    0.00   0.0  0
 8OB  CONST_08  C5   C6   C7   C2    0.00   0.0  0
 8OB  CONST_09  C6   C7   C2   C3    0.00   0.0  0
 8OB  CONST_10  C6   C5   C4   C3    0.00   0.0  0
 8OB  CONST_11  C7   C2   C3   C4    0.00   0.0  0
 8OB  CONST_12  C7   C6   C5   C4    0.00   0.0  0
 8OB  CONST_13  CL1  C9   C8   N   180.00   0.0  0
 8OB  CONST_14  CL   C    C1   N   180.00   0.0  0
 8OB  CONST_15  CL1  C9   C10  C   180.00   0.0  0
 8OB  CONST_16  C10  C    C1   O   180.00   0.0  0
 8OB  CONST_17  C8   N    C1   O   180.00   0.0  0
 8OB  CONST_18  C4   C3   C2   O   180.00   0.0  0
 8OB  CONST_19  C6   C7   C2   O   180.00   0.0  0
 8OB  CONST_20  O1   C5   C4   C3  180.00   0.0  0
 8OB  CONST_21  O1   C5   C6   C7  180.00   0.0  0
 8OB  CONST_22  CL   C    C10  C9  180.00   0.0  0
 8OB  CONST_23  H6   C10  C    C1  180.00   0.0  0
 8OB  CONST_24  H5   C8   N    C1  180.00   0.0  0
 8OB  CONST_25  H1   C4   C3   C2  180.00   0.0  0
 8OB  CONST_26  H3   C6   C7   C2  180.00   0.0  0
 8OB  CONST_27  H4   C7   C2   C3  180.00   0.0  0
 8OB  CONST_28  H    C3   C4   C5  180.00   0.0  0
 8OB  Var_01    C3   C2   O    C1   98.42  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
 8OB  plan-1  O    0.020
 8OB  plan-1  C2   0.020
 8OB  plan-1  C3   0.020
 8OB  plan-1  C4   0.020
 8OB  plan-1  C5   0.020
 8OB  plan-1  C6   0.020
 8OB  plan-1  C7   0.020
 8OB  plan-1  O1   0.020
 8OB  plan-1  H    0.020
 8OB  plan-1  H1   0.020
 8OB  plan-1  H3   0.020
 8OB  plan-1  H4   0.020
 8OB  plan-2  N    0.020
 8OB  plan-2  C    0.020
 8OB  plan-2  O    0.020
 8OB  plan-2  C1   0.020
 8OB  plan-2  C10  0.020
 8OB  plan-2  C8   0.020
 8OB  plan-2  C9   0.020
 8OB  plan-2  CL   0.020
 8OB  plan-2  CL1  0.020
 8OB  plan-2  H6   0.020
 8OB  plan-2  H5   0.020

