# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 16:19:32 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: 5-bromopyridin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: BrC1=CNC(=O)C=C1
#
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
 4HS  4HS  '5-bromopyridin-2(1H)-one '  ligand  12  8  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_4HS
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
 4HS  C1  C   CR16  0   0.078  -0.5160   1.1308   0.0172
 4HS  C2  C   CR6   0   0.545  -2.6590  -0.0194   0.0034
 4HS  C3  C   CR16  0  -0.455  -1.9045  -1.2475   0.0172
 4HS  C4  C   CR16  0  -0.084  -0.5470  -1.2553   0.0305
 4HS  O   O   O     0  -0.501  -3.8813   0.0710  -0.0080
 4HS  N   N   NR16  0  -0.655  -1.8662   1.1141   0.0043
 4HS  C   C   CR6   0  -0.248   0.1750  -0.0364   0.0307
 4HS  BR  BR  BR    0  -0.023   2.0526  -0.0347   0.0498
 4HS  H1  H   HCR6  0   0.329  -0.0533   2.1070   0.0160
 4HS  H2  H   HCR6  0   0.286  -2.4585  -2.1759   0.0168
 4HS  H4  H   HCR6  0   0.297  -0.0169  -2.1991   0.0408
 4HS  H3  H   HNR6  0   0.431  -2.3461   2.0050  -0.0053

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
 4HS  C4  C3  double  1.358  0.020  1.358
 4HS  C4  C   single  1.417  0.020  1.417
 4HS  C3  C2  single  1.441  0.020  1.441
 4HS  BR  C   single  1.878  0.020  1.878
 4HS  C   C1  double  1.356  0.020  1.356
 4HS  C2  O   double  1.226  0.020  1.226
 4HS  C2  N   single  1.383  0.020  1.383
 4HS  C1  N   single  1.350  0.020  1.350
 4HS  C1  H1  single  0.930  0.020  1.080
 4HS  C3  H2  single  0.930  0.020  1.080
 4HS  C4  H4  single  0.930  0.020  1.080
 4HS  N   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
 4HS  H1  C1  C   124.01  3.000
 4HS  H1  C1  N   116.07  3.000
 4HS  C   C1  N   119.92  3.000
 4HS  N   C2  O   120.74  3.000
 4HS  N   C2  C3  113.46  3.000
 4HS  O   C2  C3  125.80  3.000
 4HS  H2  C3  C4  120.50  3.000
 4HS  H2  C3  C2  117.61  3.000
 4HS  C4  C3  C2  121.90  3.000
 4HS  H4  C4  C   120.04  3.000
 4HS  H4  C4  C3  119.65  3.000
 4HS  C   C4  C3  120.31  3.000
 4HS  H3  N   C2  116.72  3.000
 4HS  H3  N   C1  117.61  3.000
 4HS  C2  N   C1  125.68  3.000
 4HS  BR  C   C4  120.69  3.000
 4HS  BR  C   C1  120.58  3.000
 4HS  C4  C   C1  118.74  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
 4HS  CONST_01  C3  C2  N   C1    0.00  0.0  0
 4HS  CONST_02  O   C2  N   C1  180.00  0.0  0
 4HS  CONST_03  H3  N   C2  C3  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
 4HS  plan-1  C1  0.020
 4HS  plan-1  C2  0.020
 4HS  plan-1  C3  0.020
 4HS  plan-1  C4  0.020
 4HS  plan-1  O   0.020
 4HS  plan-1  N   0.020
 4HS  plan-1  C   0.020
 4HS  plan-1  BR  0.020
 4HS  plan-1  H1  0.020
 4HS  plan-1  H2  0.020
 4HS  plan-1  H4  0.020
 4HS  plan-1  H3  0.020

