# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 05:07:14 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 5-bromo-3-hydroxypyridin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1=CC(=CNC1=O)Br
#
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
 27Y  27Y  5-bromo-3-hydroxypyridin-2(1H)-one  ligand  13  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_27Y
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
 27Y  O01  O   OH1   0  -0.615  -2.6495  -1.8656  -0.0345
 27Y  C02  C   CR6   0   0.202  -1.7949  -0.8383  -0.0154
 27Y  C03  C   CR16  0  -0.214  -0.4494  -1.0209  -0.0318
 27Y  C04  C   CR6   0  -0.227   0.4052   0.1125  -0.0085
 27Y  BR   BR  BR    0  -0.022   2.2676  -0.1289  -0.0286
 27Y  C06  C   CR16  0   0.036  -0.1186   1.3582   0.0286
 27Y  N07  N   NR16  0  -0.652  -1.4718   1.5067   0.0434
 27Y  C08  C   CR6   0   0.469  -2.3799   0.4918   0.0244
 27Y  O09  O   O     0  -0.507  -3.5965   0.6730   0.0396
 27Y  H1   H   HOH1  0   0.471  -3.5518  -1.5127  -0.0198
 27Y  H2   H   HCR6  0   0.299  -0.0404  -2.0232  -0.0620
 27Y  H4   H   HCR6  0   0.326   0.4607   2.2684   0.0473
 27Y  H3   H   HNR6  0   0.435  -1.8421   2.4481   0.0731

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
 27Y  BR   C04  single  1.878  0.020  1.878
 27Y  C06  C04  double  1.352  0.020  1.352
 27Y  C06  N07  single  1.361  0.020  1.361
 27Y  C04  C03  single  1.420  0.020  1.420
 27Y  N07  C08  single  1.362  0.020  1.362
 27Y  C03  C02  double  1.358  0.020  1.358
 27Y  C08  C02  single  1.454  0.020  1.454
 27Y  C08  O09  double  1.230  0.020  1.230
 27Y  C02  O01  single  1.336  0.020  1.336
 27Y  O01  H1   single  0.850  0.020  0.980
 27Y  C03  H2   single  0.930  0.020  1.080
 27Y  C06  H4   single  0.930  0.020  1.080
 27Y  N07  H3   single  0.860  0.020  1.020

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
 27Y  H1   O01  C02  108.38  3.000
 27Y  C08  C02  C03  121.48  3.000
 27Y  C08  C02  O01  116.51  3.000
 27Y  C03  C02  O01  122.01  3.000
 27Y  H2   C03  C04  120.80  3.000
 27Y  H2   C03  C02  119.93  3.000
 27Y  C04  C03  C02  119.27  3.000
 27Y  C06  C04  BR   120.20  3.000
 27Y  C06  C04  C03  120.19  3.000
 27Y  BR   C04  C03  119.61  3.000
 27Y  H4   C06  N07  116.19  3.000
 27Y  H4   C06  C04  124.73  3.000
 27Y  N07  C06  C04  119.08  3.000
 27Y  H3   N07  C08  116.72  3.000
 27Y  H3   N07  C06  117.74  3.000
 27Y  C08  N07  C06  125.54  3.000
 27Y  O09  C08  N07  123.33  3.000
 27Y  O09  C08  C02  122.22  3.000
 27Y  N07  C08  C02  114.45  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
 27Y  CONST_01  C06  N07  C08  C02    0.00  0.0  0
 27Y  CONST_02  O09  C08  N07  C06  180.00  0.0  0
 27Y  CONST_03  H3   N07  C08  C02  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
 27Y  plan-1  O01  0.020
 27Y  plan-1  C02  0.020
 27Y  plan-1  C03  0.020
 27Y  plan-1  C04  0.020
 27Y  plan-1  BR   0.020
 27Y  plan-1  C06  0.020
 27Y  plan-1  N07  0.020
 27Y  plan-1  C08  0.020
 27Y  plan-1  O09  0.020
 27Y  plan-1  H2   0.020
 27Y  plan-1  H4   0.020
 27Y  plan-1  H3   0.020

