# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:39:26 2021
#   Inital geometry file: a 43 line input string
#   Ligand name: N-(1,3-thiazol-2-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1sccn1
#
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
 WPY  WPY  N-(1,3-thiazol-2-yl)acetamide  ligand  15  9  .  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_WPY
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
 WPY  N1  N  N     0  -0.423  -1.1665  14.6092   1.8614
 WPY  C4  C  CR15  0  -0.517  -0.2381  14.6725  -0.2469
 WPY  O   O  O     0  -0.453  -4.6156  14.5865  -0.2870
 WPY  C1  C  C     0   0.522  -4.6415  14.5590   0.9291
 WPY  C   C  CH3   0  -0.785  -5.8945  14.4917   1.7510
 WPY  N   N  NH1   0  -0.675  -3.4860  14.5766   1.6541
 WPY  C2  C  CR5   0   0.301  -2.2239  14.6091   1.1149
 WPY  S   S  S2    0   0.222  -1.9279  14.6529  -0.5900
 WPY  C3  C  CR15  0  -0.021  -0.0376  14.6446   1.0908
 WPY  H1  H  HCR5  0   0.301   0.4952  14.7023  -1.0364
 WPY  H2  H  HCH3  0   0.274  -6.7687  14.5692   1.1111
 WPY  H3  H  HCH3  0   0.280  -5.9378  13.5449   2.2918
 WPY  H4  H  HCH3  0   0.276  -5.9212  15.2924   2.4903
 WPY  H5  H  HNH1  0   0.428  -3.5274  14.5506   2.6633
 WPY  H6  H  HCR5  0   0.271   0.9303  14.6475   1.5715

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
 WPY  S   C4  aromatic  1.724  0.020  1.724
 WPY  S   C2  aromatic  1.731  0.020  1.731
 WPY  O   C1  double    1.217  0.020  1.217
 WPY  C4  C3  aromatic  1.353  0.020  1.353
 WPY  C1  N   single    1.364  0.020  1.364
 WPY  C1  C   single    1.500  0.020  1.500
 WPY  C2  N   single    1.373  0.020  1.373
 WPY  C2  N1  aromatic  1.294  0.020  1.294
 WPY  C3  N1  aromatic  1.367  0.020  1.367
 WPY  C4  H1  single    0.930  0.020  1.080
 WPY  C   H2  single    0.970  0.020  1.090
 WPY  C   H3  single    0.970  0.020  1.090
 WPY  C   H4  single    0.970  0.020  1.090
 WPY  N   H5  single    0.860  0.020  1.020
 WPY  C3  H6  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
 WPY  C3  N1  C2  110.45  3.000
 WPY  H1  C4  C3  128.60  3.000
 WPY  H1  C4  S   121.42  3.000
 WPY  C3  C4  S   109.98  3.000
 WPY  N   C1  C   114.64  3.000
 WPY  C   C1  O   124.51  3.000
 WPY  N   C1  O   120.85  3.000
 WPY  H4  C   H3  107.47  3.000
 WPY  H4  C   H2  109.11  3.000
 WPY  H3  C   H2  108.78  3.000
 WPY  H4  C   C1  111.04  3.000
 WPY  H3  C   C1  110.10  3.000
 WPY  H2  C   C1  110.26  3.000
 WPY  H5  N   C2  115.50  3.000
 WPY  H5  N   C1  119.72  3.000
 WPY  C2  N   C1  124.77  3.000
 WPY  S   C2  N   123.00  3.000
 WPY  N   C2  N1  121.64  3.000
 WPY  S   C2  N1  115.36  3.000
 WPY  C2  S   C4   88.39  3.000
 WPY  H6  C3  C4  124.92  3.000
 WPY  H6  C3  N1  119.27  3.000
 WPY  C4  C3  N1  115.81  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
 WPY  CONST_01  C4  S   C2  N1    0.00   0.0  0
 WPY  CONST_02  S   C4  C3  N1    0.00   0.0  0
 WPY  CONST_03  C2  N1  C3  C4    0.00   0.0  0
 WPY  CONST_04  C3  C4  S   C2    0.00   0.0  0
 WPY  CONST_05  C3  N1  C2  S     0.00   0.0  0
 WPY  CONST_06  N   C2  S   C4  180.00   0.0  0
 WPY  CONST_07  C3  N1  C2  N   180.00   0.0  0
 WPY  CONST_08  H1  C4  C3  N1  180.00   0.0  0
 WPY  CONST_09  H6  C3  N1  C2  180.00   0.0  0
 WPY  CONST_10  C1  N   C2  N1  180.00   0.0  0
 WPY  CONST_11  S   C2  N   C1    0.00   0.0  0
 WPY  CONST_12  H5  N   C2  N1    0.00   0.0  0
 WPY  CONST_13  C2  N   C1  O     0.00   0.0  0
 WPY  CONST_14  C2  N   C1  C   180.00   0.0  0
 WPY  Var_01    H2  C   C1  O    -5.52  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
 WPY  plan-1  N1  0.020
 WPY  plan-1  C4  0.020
 WPY  plan-1  N   0.020
 WPY  plan-1  C2  0.020
 WPY  plan-1  S   0.020
 WPY  plan-1  C3  0.020
 WPY  plan-1  H1  0.020
 WPY  plan-1  H6  0.020
 WPY  plan-2  O   0.020
 WPY  plan-2  C1  0.020
 WPY  plan-2  C   0.020
 WPY  plan-2  N   0.020
 WPY  plan-2  C2  0.020
 WPY  plan-2  H5  0.020

