# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:20:50 2021
#   Inital geometry file: a 59 line input string
#   Ligand name: N-(5-bromo-2-oxo-1,2-dihydropyridin-3-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NC1=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
 WQV  WQV  N-(5-bromo-2-oxo-1,2-dihydropyridin-3-yl)acetamide  ligand  19  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_WQV
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
 WQV  N1  N   NR16  0  -0.652  -2.4997  14.9677   1.1070
 WQV  C4  C   CR6   0  -0.228  -2.9180  14.9117  -1.1876
 WQV  C5  C   CR16  0   0.041  -2.0323  14.9589  -0.1673
 WQV  C6  C   CR6   0   0.508  -3.8124  14.9330   1.4764
 WQV  O1  O   O     0  -0.462  -7.1994  14.8137  -1.1795
 WQV  C1  C   C     0   0.508  -7.2071  14.8235   0.0378
 WQV  C   C   CH3   0  -0.787  -8.4697  14.8100   0.8588
 WQV  C2  C   CR6   0   0.174  -4.7549  14.8835   0.3639
 WQV  O   O   O     0  -0.497  -4.1594  14.9428   2.6548
 WQV  BR  BR  BR    0  -0.022  -2.3096  14.8978  -2.9645
 WQV  C3  C   CR16  0  -0.178  -4.3112  14.8723  -0.9258
 WQV  H1  H   HNR6  0   0.435  -1.8230  15.0040   1.8580
 WQV  H2  H   HCR6  0   0.328  -0.9598  14.9913  -0.2827
 WQV  H3  H   HCH3  0   0.269  -9.3403  14.7711   0.2102
 WQV  H4  H   HCH3  0   0.272  -8.4894  13.9479   1.5268
 WQV  H5  H   HCH3  0   0.273  -8.5330  15.7051   1.4794
 WQV  H6  H   HNH1  0   0.417  -6.1766  14.8603   1.7943
 WQV  H7  H   HCR6  0   0.311  -5.0111  14.8359  -1.7450
 WQV  N   N   NH1   0  -0.712  -6.0720  14.8513   0.7884

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
 WQV  BR  C4  single  1.878  0.020  1.878
 WQV  C4  C3  single  1.418  0.020  1.418
 WQV  C4  C5  double  1.352  0.020  1.352
 WQV  O1  C1  double  1.217  0.020  1.217
 WQV  C3  C2  double  1.364  0.020  1.364
 WQV  C5  N1  single  1.357  0.020  1.357
 WQV  C1  N   single  1.361  0.020  1.361
 WQV  C1  C   single  1.506  0.020  1.506
 WQV  C2  N   single  1.384  0.020  1.384
 WQV  C2  C6  single  1.459  0.020  1.459
 WQV  N1  C6  single  1.364  0.020  1.364
 WQV  C6  O   double  1.228  0.020  1.228
 WQV  N1  H1  single  0.860  0.020  1.020
 WQV  C5  H2  single  0.930  0.020  1.080
 WQV  C   H3  single  0.970  0.020  1.090
 WQV  C   H4  single  0.970  0.020  1.090
 WQV  C   H5  single  0.970  0.020  1.090
 WQV  N   H6  single  0.860  0.020  1.020
 WQV  C3  H7  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
 WQV  H1  N1  C6  116.33  3.000
 WQV  H1  N1  C5  117.83  3.000
 WQV  C6  N1  C5  125.84  3.000
 WQV  C3  C4  BR  119.52  3.000
 WQV  C3  C4  C5  120.35  3.000
 WQV  BR  C4  C5  120.13  3.000
 WQV  H2  C5  C4  124.85  3.000
 WQV  H2  C5  N1  116.26  3.000
 WQV  C4  C5  N1  118.89  3.000
 WQV  O   C6  C2  123.32  3.000
 WQV  O   C6  N1  122.10  3.000
 WQV  C2  C6  N1  114.58  3.000
 WQV  N   C1  C   113.50  3.000
 WQV  C   C1  O1  123.39  3.000
 WQV  N   C1  O1  123.11  3.000
 WQV  H5  C   H4  107.40  3.000
 WQV  H5  C   H3  108.81  3.000
 WQV  H4  C   H3  108.84  3.000
 WQV  H5  C   C1  110.57  3.000
 WQV  H4  C   C1  110.86  3.000
 WQV  H3  C   C1  110.29  3.000
 WQV  C3  C2  N   126.83  3.000
 WQV  N   C2  C6  112.43  3.000
 WQV  C3  C2  C6  120.74  3.000
 WQV  H7  C3  C2  120.50  3.000
 WQV  H7  C3  C4  119.90  3.000
 WQV  C2  C3  C4  119.60  3.000
 WQV  H6  N   C2  113.78  3.000
 WQV  H6  N   C1  117.54  3.000
 WQV  C2  N   C1  128.67  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
 WQV  CONST_01  C2  C6  N1  C5    0.00   0.0  0
 WQV  CONST_02  O   C6  N1  C5  180.00   0.0  0
 WQV  CONST_03  H1  N1  C6  C2  180.00   0.0  0
 WQV  CONST_04  C2  N   C1  O1    0.00   0.0  0
 WQV  CONST_05  C2  N   C1  C   180.00   0.0  0
 WQV  CONST_06  H6  N   C1  O1  180.00   0.0  0
 WQV  Var_01    C1  N   C2  C6  178.88  30.0  2
 WQV  Var_02    H3  C   C1  O1    1.10  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
 WQV  plan-1  N1  0.020
 WQV  plan-1  C4  0.020
 WQV  plan-1  C5  0.020
 WQV  plan-1  C6  0.020
 WQV  plan-1  C2  0.020
 WQV  plan-1  O   0.020
 WQV  plan-1  BR  0.020
 WQV  plan-1  C3  0.020
 WQV  plan-1  H1  0.020
 WQV  plan-1  H2  0.020
 WQV  plan-1  H7  0.020
 WQV  plan-1  N   0.020
 WQV  plan-2  O1  0.020
 WQV  plan-2  C1  0.020
 WQV  plan-2  C   0.020
 WQV  plan-2  C2  0.020
 WQV  plan-2  H6  0.020
 WQV  plan-2  N   0.020

