# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 14:12:34 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccccc1C2=CSC(=O)N2
#
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
 1A7  1A7  4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one  ligand  19  13  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1A7
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
 1A7  FAB  F  F     0  -0.301   1.4793  -2.0086   0.5508
 1A7  CAJ  C  CR6   0   0.522   1.9374  -0.7840   0.2575
 1A7  CAE  C  CR16  0  -0.398   3.3015  -0.5770   0.2743
 1A7  CAC  C  CR16  0  -0.241   3.7934   0.6884  -0.0100
 1A7  CAD  C  CR16  0  -0.253   2.9168   1.7242  -0.3027
 1A7  CAF  C  CR16  0  -0.283   1.5514   1.4926  -0.3132
 1A7  CAL  C  CR6   0  -0.147   1.0273   0.2272  -0.0346
 1A7  CAK  C  CR5   0   0.508  -0.4179  -0.0047  -0.0453
 1A7  CAG  C  CR15  0  -0.595  -1.0896  -1.0953  -0.4546
 1A7  SAI  S  S2    0   0.115  -2.8074  -0.8662  -0.3508
 1A7  CAM  C  CR5   0   0.359  -2.6014   0.7786   0.2836
 1A7  OAA  O  O     0  -0.448  -3.4987   1.5271   0.5980
 1A7  NAH  N  NR15  0  -0.685  -1.2655   1.0158   0.3544
 1A7  H1   H  HCR6  0   0.287   3.9664  -1.3965   0.5133
 1A7  H2   H  HCR6  0   0.275   4.8612   0.8599  -0.0016
 1A7  H3   H  HCR6  0   0.270   3.2936   2.7118  -0.5298
 1A7  H4   H  HCR6  0   0.275   0.8817   2.3068  -0.5598
 1A7  H5   H  HCR5  0   0.309  -0.6829  -2.0092  -0.8523
 1A7  H6   H  HNR5  0   0.432  -0.9332   1.8839   0.7512

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
 1A7  CAD  CAC  aromatic  1.388  0.020  1.388
 1A7  CAD  CAF  aromatic  1.385  0.020  1.385
 1A7  CAC  CAE  aromatic  1.387  0.020  1.387
 1A7  CAF  CAL  aromatic  1.398  0.020  1.398
 1A7  CAE  CAJ  aromatic  1.380  0.020  1.380
 1A7  CAL  CAJ  aromatic  1.391  0.020  1.391
 1A7  CAL  CAK  single    1.464  0.020  1.464
 1A7  CAJ  FAB  single    1.340  0.020  1.340
 1A7  NAH  CAK  single    1.386  0.020  1.386
 1A7  NAH  CAM  single    1.359  0.020  1.359
 1A7  CAK  CAG  double    1.345  0.020  1.345
 1A7  OAA  CAM  double    1.210  0.020  1.210
 1A7  CAM  SAI  single    1.775  0.020  1.775
 1A7  CAG  SAI  single    1.736  0.020  1.736
 1A7  CAE  H1   single    0.930  0.020  1.080
 1A7  CAC  H2   single    0.930  0.020  1.080
 1A7  CAD  H3   single    0.930  0.020  1.080
 1A7  CAF  H4   single    0.930  0.020  1.080
 1A7  CAG  H5   single    0.930  0.020  1.080
 1A7  NAH  H6   single    0.860  0.020  1.020

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
 1A7  CAL  CAJ  CAE  122.70  3.000
 1A7  CAL  CAJ  FAB  119.11  3.000
 1A7  CAE  CAJ  FAB  118.19  3.000
 1A7  H1   CAE  CAC  121.21  3.000
 1A7  H1   CAE  CAJ  119.78  3.000
 1A7  CAC  CAE  CAJ  119.01  3.000
 1A7  H2   CAC  CAD  120.45  3.000
 1A7  H2   CAC  CAE  119.55  3.000
 1A7  CAD  CAC  CAE  120.00  3.000
 1A7  H3   CAD  CAF  119.65  3.000
 1A7  H3   CAD  CAC  120.39  3.000
 1A7  CAF  CAD  CAC  119.96  3.000
 1A7  H4   CAF  CAL  119.62  3.000
 1A7  H4   CAF  CAD  119.07  3.000
 1A7  CAL  CAF  CAD  121.30  3.000
 1A7  CAK  CAL  CAF  120.81  3.000
 1A7  CAK  CAL  CAJ  122.15  3.000
 1A7  CAF  CAL  CAJ  117.03  3.000
 1A7  NAH  CAK  CAG  112.31  3.000
 1A7  CAG  CAK  CAL  128.60  3.000
 1A7  NAH  CAK  CAL  119.02  3.000
 1A7  H5   CAG  SAI  120.53  3.000
 1A7  H5   CAG  CAK  127.76  3.000
 1A7  SAI  CAG  CAK  111.65  3.000
 1A7  CAM  SAI  CAG   91.65  3.000
 1A7  NAH  CAM  OAA  127.41  3.000
 1A7  OAA  CAM  SAI  125.45  3.000
 1A7  NAH  CAM  SAI  107.13  3.000
 1A7  H6   NAH  CAM  119.59  3.000
 1A7  H6   NAH  CAK  123.01  3.000
 1A7  CAM  NAH  CAK  117.25  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
 1A7  CONST_01  CAD  CAC  CAE  CAJ    0.00   0.0  0
 1A7  CONST_02  CAD  CAF  CAL  CAJ    0.00   0.0  0
 1A7  CONST_03  CAF  CAD  CAC  CAE    0.00   0.0  0
 1A7  CONST_04  CAF  CAL  CAJ  CAE    0.00   0.0  0
 1A7  CONST_05  CAL  CAF  CAD  CAC    0.00   0.0  0
 1A7  CONST_06  CAL  CAJ  CAE  CAC    0.00   0.0  0
 1A7  CONST_07  CAK  CAL  CAJ  CAE  180.00   0.0  0
 1A7  CONST_08  CAK  CAL  CAF  CAD  180.00   0.0  0
 1A7  CONST_09  CAC  CAE  CAJ  FAB  180.00   0.0  0
 1A7  CONST_10  CAF  CAL  CAJ  FAB  180.00   0.0  0
 1A7  CONST_11  CAK  CAL  CAJ  FAB    0.00   0.0  0
 1A7  CONST_12  H2   CAC  CAE  CAJ  180.00   0.0  0
 1A7  CONST_13  H4   CAF  CAL  CAJ  180.00   0.0  0
 1A7  CONST_14  H3   CAD  CAC  CAE  180.00   0.0  0
 1A7  CONST_15  H1   CAE  CAC  CAD  180.00   0.0  0
 1A7  Var_01    NAH  CAK  CAL  CAJ  146.40  30.0  2

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
 1A7  plan-1  CAL  0.020
 1A7  plan-1  CAK  0.020
 1A7  plan-1  CAG  0.020
 1A7  plan-1  SAI  0.020
 1A7  plan-1  CAM  0.020
 1A7  plan-1  OAA  0.020
 1A7  plan-1  NAH  0.020
 1A7  plan-1  H5   0.020
 1A7  plan-1  H6   0.020
 1A7  plan-2  FAB  0.020
 1A7  plan-2  CAJ  0.020
 1A7  plan-2  CAE  0.020
 1A7  plan-2  CAC  0.020
 1A7  plan-2  CAD  0.020
 1A7  plan-2  CAF  0.020
 1A7  plan-2  CAL  0.020
 1A7  plan-2  CAK  0.020
 1A7  plan-2  H1   0.020
 1A7  plan-2  H2   0.020
 1A7  plan-2  H3   0.020
 1A7  plan-2  H4   0.020

