# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 08:25:08 2021
#   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  18  12  .  2022-03-29  2022-11-18
;
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   CR16  0  -0.391  -2.1754  10.3201  -5.7789
 W3D  C5  C   CR6   0   0.030  -1.3162   9.7210  -6.7276
 W3D  C6  C   CR16  0  -0.438  -0.0159  10.0906  -6.8480
 W3D  BR  BR  BR    0  -0.002  -2.0166   8.3767  -7.8392
 W3D  C   C   CR6   0   0.591   0.5386  11.1108  -5.9987
 W3D  O   O   O     0  -0.502   1.7051  11.4848  -6.0212
 W3D  C3  C   CR16  0   0.079  -1.6475  11.2918  -4.9953
 W3D  N   N   NR6   0  -0.511  -0.3590  11.6897  -5.1063
 W3D  C1  C   CH2   0  -0.453   0.1648  12.7139  -4.2332
 W3D  C2  C   C     0   0.552   1.0617  12.1117  -3.1728
 W3D  O2  O   OH1   0  -0.585   1.7558  13.0526  -2.5568
 W3D  O1  O   O     0  -0.427   1.1008  10.9411  -2.9051
 W3D  H1  H   HCR6  0   0.301  -3.2092  10.0346  -5.6642
 W3D  H2  H   HCR6  0   0.298   0.6512   9.6357  -7.5666
 W3D  H3  H   HCR6  0   0.325  -2.2430  11.7994  -4.2505
 W3D  H4  H   HCH2  0   0.318   0.7014  13.4681  -4.8078
 W3D  H5  H   HCH2  0   0.326  -0.6657  13.2183  -3.7371
 W3D  H6  H   HOH1  0   0.489   2.2859  12.6670  -1.8428

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  1.880  0.020  1.880
 W3D  C6  C5  double  1.357  0.020  1.357
 W3D  C6  C   single  1.439  0.020  1.439
 W3D  O   C   double  1.225  0.020  1.225
 W3D  C5  C4  single  1.413  0.020  1.413
 W3D  C   N   single  1.392  0.020  1.392
 W3D  C4  C3  double  1.355  0.020  1.355
 W3D  N   C3  single  1.353  0.020  1.353
 W3D  N   C1  single  1.444  0.020  1.444
 W3D  C1  C2  single  1.514  0.020  1.514
 W3D  C2  O1  double  1.201  0.020  1.201
 W3D  C2  O2  single  1.322  0.020  1.322
 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
 W3D  O2  H6  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
 W3D  H1  C4  C3  120.11  3.000
 W3D  H1  C4  C5  122.81  3.000
 W3D  C3  C4  C5  117.08  3.000
 W3D  BR  C5  C6  119.95  3.000
 W3D  C6  C5  C4  121.77  3.000
 W3D  BR  C5  C4  118.27  3.000
 W3D  H2  C6  C   116.94  3.000
 W3D  H2  C6  C5  122.39  3.000
 W3D  C   C6  C5  120.67  3.000
 W3D  N   C   O   119.92  3.000
 W3D  N   C   C6  115.14  3.000
 W3D  O   C   C6  124.94  3.000
 W3D  H3  C3  N   116.31  3.000
 W3D  H3  C3  C4  121.38  3.000
 W3D  N   C3  C4  122.30  3.000
 W3D  C1  N   C3  120.29  3.000
 W3D  C1  N   C   116.66  3.000
 W3D  C3  N   C   122.98  3.000
 W3D  H5  C1  H4  107.14  3.000
 W3D  H5  C1  C2  108.45  3.000
 W3D  H4  C1  C2  110.67  3.000
 W3D  H5  C1  N   109.06  3.000
 W3D  H4  C1  N   110.53  3.000
 W3D  C2  C1  N   110.87  3.000
 W3D  O1  C2  O2  124.94  3.000
 W3D  O2  C2  C1  110.76  3.000
 W3D  O1  C2  C1  124.26  3.000
 W3D  H6  O2  C2  110.32  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  CONST_05  H6  O2  C2  C1  180.00   0.0  0
 W3D  Var_01    C2  C1  N   C   -71.98  30.0  3
 W3D  Var_02    O1  C2  C1  N   -15.26  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
 W3D  plan-2  H6  0.020

