# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 13:31:01 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: 4-bromanyl-1~{H}-pyridin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: BrC1=CC(=O)NC=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
 HGQ  HGQ  4-bromanyl-1~{H}-pyridin-2-one  ligand  12  8  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HGQ
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
 HGQ  C4   C   CR16  0  -0.387  -0.3756   1.5064   0.0207
 HGQ  C5   C   CR16  0   0.075  -1.7181   1.7034   0.0062
 HGQ  N1   N   NR16  0  -0.662  -2.5795   0.6661  -0.0003
 HGQ  C3   C   CR6   0   0.029   0.0691   0.1632   0.0286
 HGQ  C1   C   CR6   0   0.550  -2.2162  -0.6682   0.0074
 HGQ  C2   C   CR16  0  -0.444  -0.7908  -0.8883   0.0218
 HGQ  BR1  BR  BR    0  -0.007   1.9250  -0.1516   0.0487
 HGQ  H1   H   HCR6  0   0.298   0.3021   2.3451   0.0259
 HGQ  H2   H   HCR6  0   0.324  -2.1608   2.6884  -0.0008
 HGQ  H3   H   HNR6  0   0.429  -3.5712   0.8651  -0.0097
 HGQ  H4   H   HCR6  0   0.295  -0.4479  -1.9137   0.0277
 HGQ  O1   O   O     0  -0.500  -3.0664  -1.5507   0.0022

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
 HGQ  O1  C1   double  1.226  0.020  1.226
 HGQ  N1  C1   single  1.383  0.020  1.383
 HGQ  N1  C5   single  1.348  0.020  1.348
 HGQ  C1  C2   single  1.442  0.020  1.442
 HGQ  C5  C4   double  1.357  0.020  1.357
 HGQ  C2  C3   double  1.358  0.020  1.358
 HGQ  C4  C3   single  1.415  0.020  1.415
 HGQ  C3  BR1  single  1.882  0.020  1.882
 HGQ  C4  H1   single  0.930  0.020  1.080
 HGQ  C5  H2   single  0.930  0.020  1.080
 HGQ  N1  H3   single  0.860  0.020  1.020
 HGQ  C2  H4   single  0.930  0.020  1.080

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
 HGQ  H1   C4  C3  122.73  3.000
 HGQ  H1   C4  C5  120.59  3.000
 HGQ  C3   C4  C5  116.67  3.000
 HGQ  H2   C5  N1  116.08  3.000
 HGQ  H2   C5  C4  122.56  3.000
 HGQ  N1   C5  C4  121.36  3.000
 HGQ  H3   N1  C1  116.58  3.000
 HGQ  H3   N1  C5  118.37  3.000
 HGQ  C1   N1  C5  125.05  3.000
 HGQ  BR1  C3  C2  119.65  3.000
 HGQ  BR1  C3  C4  117.95  3.000
 HGQ  C2   C3  C4  122.40  3.000
 HGQ  C2   C1  O1  125.15  3.000
 HGQ  C2   C1  N1  114.01  3.000
 HGQ  O1   C1  N1  120.83  3.000
 HGQ  H4   C2  C1  117.27  3.000
 HGQ  H4   C2  C3  122.23  3.000
 HGQ  C1   C2  C3  120.50  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
 HGQ  CONST_01  C2  C1  N1  C5    0.00  0.0  0
 HGQ  CONST_02  O1  C1  N1  C5  180.00  0.0  0
 HGQ  CONST_03  H3  N1  C1  C2  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
 HGQ  plan-1  C4   0.020
 HGQ  plan-1  C5   0.020
 HGQ  plan-1  N1   0.020
 HGQ  plan-1  C3   0.020
 HGQ  plan-1  C1   0.020
 HGQ  plan-1  C2   0.020
 HGQ  plan-1  BR1  0.020
 HGQ  plan-1  H1   0.020
 HGQ  plan-1  H2   0.020
 HGQ  plan-1  H3   0.020
 HGQ  plan-1  H4   0.020
 HGQ  plan-1  O1   0.020

