# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 09:54:37 2022
#   Inital geometry file: a 57 line input string
#   Ligand name: (4-bromo-2-oxopyridin-1(2H)-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CN1C=CC(=CC1=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
 W3D  W3D  '(4-bromo-2-oxopyridin-1(2H)-yl)acetic acid'  ligand  17  12  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W3D
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
 W3D  C4  C   C1     0  -0.398  -2.1000  10.2998  -5.6181
 W3D  C5  C   C      0   0.027  -1.3420   9.7105  -6.6508
 W3D  C6  C   C1     0  -0.446  -0.0784  10.1213  -6.9279
 W3D  BR  BR  BR     0  -0.020  -2.1204   8.3213  -7.6581
 W3D  C   C   C      0   0.572   0.5390  11.1803  -6.1702
 W3D  O   O   O      0  -0.504   1.6856  11.5749  -6.3527
 W3D  C3  C   C1     0   0.073  -1.5107  11.3121  -4.9292
 W3D  N   N   NT     0  -0.485  -0.2703  11.7636  -5.2016
 W3D  C1  C   CH2    0  -0.472   0.3113  12.7929  -4.3572
 W3D  C2  C   C      0   0.418   1.1403  12.2164  -3.1805
 W3D  O2  O   OC    -1  -0.602   1.7596  13.0759  -2.5304
 W3D  O1  O   O      0  -0.584   1.0804  10.9918  -2.9939
 W3D  H1  H   H      0   0.291  -3.1016   9.9832  -5.3719
 W3D  H2  H   H      0   0.287   0.5158   9.6718  -7.7114
 W3D  H3  H   H      0   0.310  -2.0329  11.8155  -4.1278
 W3D  H4  H   HCH2   0   0.266   0.9255  13.4519  -4.9676
 W3D  H5  H   HCH2   0   0.267  -0.5040  13.3976  -3.9565

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
 W3D  BR  C5  single  1.884  0.020  1.884
 W3D  C6  C5  double  1.357  0.020  1.357
 W3D  C6  C   single  1.441  0.020  1.441
 W3D  O   C   double  1.226  0.020  1.226
 W3D  C5  C4  single  1.410  0.020  1.410
 W3D  C   N   single  1.391  0.020  1.391
 W3D  C4  C3  double  1.359  0.020  1.359
 W3D  N   C3  single  1.348  0.020  1.348
 W3D  N   C1  single  1.453  0.020  1.453
 W3D  C1  C2  single  1.551  0.020  1.551
 W3D  C2  O1  deloc   1.240  0.020  1.240
 W3D  C2  O2  deloc   1.243  0.020  1.243
 W3D  C4  H1  single  0.930  0.020  1.080
 W3D  C6  H2  single  0.930  0.020  1.080
 W3D  C3  H3  single  0.930  0.020  1.080
 W3D  C1  H4  single  0.970  0.020  1.090
 W3D  C1  H5  single  0.970  0.020  1.090

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
 W3D  H1  C4  C3  120.37  3.000
 W3D  H1  C4  C5  122.92  3.000
 W3D  C3  C4  C5  116.71  3.000
 W3D  BR  C5  C6  119.91  3.000
 W3D  C6  C5  C4  121.56  3.000
 W3D  BR  C5  C4  118.53  3.000
 W3D  H2  C6  C   116.81  3.000
 W3D  H2  C6  C5  122.26  3.000
 W3D  C   C6  C5  120.93  3.000
 W3D  N   C   O   120.86  3.000
 W3D  N   C   C6  115.16  3.000
 W3D  O   C   C6  123.98  3.000
 W3D  H3  C3  N   116.01  3.000
 W3D  H3  C3  C4  120.88  3.000
 W3D  N   C3  C4  123.11  3.000
 W3D  C1  N   C3  119.23  3.000
 W3D  C1  N   C   117.97  3.000
 W3D  C3  N   C   122.40  3.000
 W3D  H5  C1  H4  106.98  3.000
 W3D  H5  C1  C2  109.07  3.000
 W3D  H4  C1  C2  110.43  3.000
 W3D  H5  C1  N   107.87  3.000
 W3D  H4  C1  N   109.21  3.000
 W3D  C2  C1  N   113.06  3.000
 W3D  O1  C2  O2  128.91  3.000
 W3D  O2  C2  C1  113.97  3.000
 W3D  O1  C2  C1  117.10  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
 W3D  CONST_01  C3  N   C   C6    0.00   0.0  0
 W3D  CONST_02  C1  N   C   C6  180.00   0.0  0
 W3D  CONST_03  C3  N   C   O   180.00   0.0  0
 W3D  CONST_04  C1  N   C   O     0.00   0.0  0
 W3D  Var_01    C2  C1  N   C   -81.35  30.0  3
 W3D  Var_02    O1  C2  C1  N    -8.61  30.0  3

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
 W3D  plan-1  C4  0.020
 W3D  plan-1  C5  0.020
 W3D  plan-1  C6  0.020
 W3D  plan-1  BR  0.020
 W3D  plan-1  C   0.020
 W3D  plan-1  O   0.020
 W3D  plan-1  C3  0.020
 W3D  plan-1  N   0.020
 W3D  plan-1  C1  0.020
 W3D  plan-1  H1  0.020
 W3D  plan-1  H2  0.020
 W3D  plan-1  H3  0.020
 W3D  plan-2  C1  0.020
 W3D  plan-2  C2  0.020
 W3D  plan-2  O2  0.020
 W3D  plan-2  O1  0.020

