# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 17:31:54 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: 3,5,6-tris(chloranyl)pyridin-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1nc(Cl)c(Cl)cc1Cl
#
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
 F4Z  F4Z  3,5,6-tris(chloranyl)pyridin-2-ol  ligand  12  10  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F4Z
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
 F4Z  C01  C   CR16  0  -0.024  -0.4816   1.2258   0.0340
 F4Z  C02  C   CR6   0  -0.199  -1.5635   0.3830  -0.0769
 F4Z  C03  C   CR6   0   0.544  -1.3327  -0.9932  -0.1961
 F4Z  O04  O   OH1   0  -0.585  -2.3669  -1.8095  -0.3016
 F4Z  N05  N   N     0  -0.443  -0.1128  -1.4845  -0.2045
 F4Z  C06  C   CR6   0   0.193   0.9225  -0.6828  -0.0994
 F4Z  C07  C   CR6   0  -0.084   0.8016   0.6911   0.0239
 F4Z  CL8  CL  CL    0  -0.081   2.1681   1.7183   0.1624
 F4Z  CL9  CL  CL    0  -0.058   2.4757  -1.4212  -0.1202
 F4Z  CL1  CL  CL    0  -0.076  -3.1701   0.9876  -0.0702
 F4Z  H1   H   HCR6  0   0.323  -0.6256   2.2934   0.1286
 F4Z  H2   H   HOH1  0   0.490  -2.0547  -2.7231  -0.3629

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
 F4Z  CL9  C06  single    1.720  0.020  1.720
 F4Z  C06  N05  aromatic  1.314  0.020  1.314
 F4Z  C06  C07  aromatic  1.385  0.020  1.385
 F4Z  CL8  C07  single    1.715  0.020  1.715
 F4Z  N05  C03  aromatic  1.315  0.020  1.315
 F4Z  C07  C01  aromatic  1.390  0.020  1.390
 F4Z  C03  O04  single    1.322  0.020  1.322
 F4Z  C03  C02  aromatic  1.401  0.020  1.401
 F4Z  C01  C02  aromatic  1.376  0.020  1.376
 F4Z  C02  CL1  single    1.717  0.020  1.717
 F4Z  C01  H1   single    0.930  0.020  1.080
 F4Z  O04  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
 F4Z  H1   C01  C07  120.22  3.000
 F4Z  H1   C01  C02  120.47  3.000
 F4Z  C07  C01  C02  119.31  3.000
 F4Z  CL1  C02  C03  120.04  3.000
 F4Z  CL1  C02  C01  121.32  3.000
 F4Z  C03  C02  C01  118.63  3.000
 F4Z  N05  C03  O04  119.64  3.000
 F4Z  O04  C03  C02  118.99  3.000
 F4Z  N05  C03  C02  121.37  3.000
 F4Z  H2   O04  C03  109.62  3.000
 F4Z  C06  N05  C03  120.17  3.000
 F4Z  CL9  C06  C07  120.39  3.000
 F4Z  C07  C06  N05  122.95  3.000
 F4Z  CL9  C06  N05  116.67  3.000
 F4Z  CL8  C07  C06  122.13  3.000
 F4Z  CL8  C07  C01  120.30  3.000
 F4Z  C06  C07  C01  117.57  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
 F4Z  CONST_01  N05  C06  C07  C01    0.00  0.0  0
 F4Z  CONST_02  N05  C03  C02  C01    0.00  0.0  0
 F4Z  CONST_03  C06  N05  C03  C02    0.00  0.0  0
 F4Z  CONST_04  C06  C07  C01  C02    0.00  0.0  0
 F4Z  CONST_05  C07  C06  N05  C03    0.00  0.0  0
 F4Z  CONST_06  C07  C01  C02  C03    0.00  0.0  0
 F4Z  CONST_07  CL9  C06  C07  C01  180.00  0.0  0
 F4Z  CONST_08  O04  C03  C02  C01  180.00  0.0  0
 F4Z  CONST_09  CL8  C07  C01  C02  180.00  0.0  0
 F4Z  CONST_10  CL9  C06  N05  C03  180.00  0.0  0
 F4Z  CONST_11  C06  N05  C03  O04  180.00  0.0  0
 F4Z  CONST_12  CL8  C07  C06  N05  180.00  0.0  0
 F4Z  CONST_13  CL1  C02  C03  N05  180.00  0.0  0
 F4Z  CONST_14  CL1  C02  C01  C07  180.00  0.0  0
 F4Z  CONST_15  H1   C01  C02  C03  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
 F4Z  plan-1  C01  0.020
 F4Z  plan-1  C02  0.020
 F4Z  plan-1  C03  0.020
 F4Z  plan-1  O04  0.020
 F4Z  plan-1  N05  0.020
 F4Z  plan-1  C06  0.020
 F4Z  plan-1  C07  0.020
 F4Z  plan-1  CL8  0.020
 F4Z  plan-1  CL9  0.020
 F4Z  plan-1  CL1  0.020
 F4Z  plan-1  H1   0.020

