# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:49:04 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C(S)=C\c1csc2ccccc12
#
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
 C0W  C0W  '(~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid'  ligand  23  15  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C0W
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
 C0W  C4   C  CR15  0  -0.567  -0.4867  -1.5402   0.5589
 C0W  C5   C  CR56  0  -0.221  -2.6197  -0.3657   0.1374
 C0W  C6   C  CR16  0  -0.270  -3.9161   0.0958  -0.0741
 C0W  C7   C  CR16  0  -0.269  -4.0899   1.4336  -0.3701
 C0W  C8   C  CR16  0  -0.247  -2.9909   2.2971  -0.4574
 C0W  C9   C  CR16  0  -0.336  -1.7075   1.8327  -0.2527
 C0W  C10  C  CR56  0   0.198  -1.5051   0.4829   0.0545
 C0W  C    C  C     0   0.572   3.3877   0.9313   0.2404
 C0W  O    O  OH1   0  -0.594   4.5375   0.3596  -0.0786
 C0W  C1   C  C     0  -0.292   2.2349   0.0163   0.0152
 C0W  C3   C  CR5   0   0.191  -0.2649  -0.2205   0.2999
 C0W  O1   O  O     0  -0.431   3.2926   2.0525   0.6752
 C0W  S    S  S2    0  -0.139   2.6584  -1.5490  -0.6736
 C0W  S1   S  S2    0   0.249  -2.1451  -1.9874   0.5236
 C0W  H1   H  HCR5  0   0.313   0.2459  -2.2876   0.8244
 C0W  H2   H  HCR6  0   0.273  -4.7636  -0.5735  -0.0073
 C0W  H3   H  HCR6  0   0.265  -5.0875   1.8172  -0.5374
 C0W  H4   H  HCR6  0   0.264  -3.1514   3.3413  -0.6909
 C0W  H5   H  HCR6  0   0.255  -0.8678   2.5108  -0.3337
 C0W  H6   H  HOH1  0   0.493   5.2741   0.9671   0.0880
 C0W  H7   H  H     0   0.281   0.9670   1.4980   0.6727
 C0W  H8   H  HSH1  0   0.242   1.4311  -1.8832  -1.0924
 C0W  C2   C  C1    0  -0.229   1.0119   0.4659   0.3406

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
 C0W  S    C1   single    1.762  0.020  1.762
 C0W  O1   C    double    1.206  0.020  1.206
 C0W  C4   S1   aromatic  1.718  0.020  1.718
 C0W  C4   C3   aromatic  1.363  0.020  1.363
 C0W  S1   C5   aromatic  1.733  0.020  1.733
 C0W  C1   C    single    1.489  0.020  1.489
 C0W  C1   C2   double    1.343  0.020  1.343
 C0W  C    O    single    1.323  0.020  1.323
 C0W  C3   C2   single    1.450  0.020  1.450
 C0W  C3   C10  aromatic  1.447  0.020  1.447
 C0W  C5   C10  aromatic  1.403  0.020  1.403
 C0W  C5   C6   aromatic  1.392  0.020  1.392
 C0W  C10  C9   aromatic  1.399  0.020  1.399
 C0W  C6   C7   aromatic  1.381  0.020  1.381
 C0W  C9   C8   aromatic  1.380  0.020  1.380
 C0W  C7   C8   aromatic  1.400  0.020  1.400
 C0W  C4   H1   single    0.930  0.020  1.080
 C0W  C6   H2   single    0.930  0.020  1.080
 C0W  C7   H3   single    0.930  0.020  1.080
 C0W  C8   H4   single    0.930  0.020  1.080
 C0W  C9   H5   single    0.930  0.020  1.080
 C0W  O    H6   single    0.850  0.020  0.980
 C0W  C2   H7   single    0.930  0.020  1.080
 C0W  S    H8   single    1.200  0.020  1.300

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
 C0W  H1   C4   S1   118.68  3.000
 C0W  H1   C4   C3   127.34  3.000
 C0W  S1   C4   C3   113.90  3.000
 C0W  S1   C5   C10  111.19  3.000
 C0W  C10  C5   C6   122.01  3.000
 C0W  S1   C5   C6   126.79  3.000
 C0W  H2   C6   C7   120.92  3.000
 C0W  H2   C6   C5   120.99  3.000
 C0W  C7   C6   C5   118.09  3.000
 C0W  H3   C7   C8   119.69  3.000
 C0W  H3   C7   C6   119.52  3.000
 C0W  C8   C7   C6   120.79  3.000
 C0W  H4   C8   C9   119.65  3.000
 C0W  H4   C8   C7   119.48  3.000
 C0W  C9   C8   C7   120.87  3.000
 C0W  H5   C9   C10  120.57  3.000
 C0W  H5   C9   C8   119.97  3.000
 C0W  C10  C9   C8   119.46  3.000
 C0W  C3   C10  C9   129.07  3.000
 C0W  C9   C10  C5   118.78  3.000
 C0W  C3   C10  C5   112.14  3.000
 C0W  O1   C    C1   124.38  3.000
 C0W  C1   C    O    111.77  3.000
 C0W  O1   C    O    123.85  3.000
 C0W  H6   O    C    110.38  3.000
 C0W  S    C1   C2   127.67  3.000
 C0W  C2   C1   C    117.56  3.000
 C0W  S    C1   C    114.77  3.000
 C0W  C2   C3   C10  121.96  3.000
 C0W  C10  C3   C4   111.31  3.000
 C0W  C2   C3   C4   126.60  3.000
 C0W  H8   S    C1    97.11  3.000
 C0W  C5   S1   C4    91.45  3.000
 C0W  H7   C2   C3   114.98  3.000
 C0W  H7   C2   C1   115.48  3.000
 C0W  C3   C2   C1   129.53  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
 C0W  CONST_01  C10  C5   S1   C4      0.00   0.0  0
 C0W  CONST_02  C6   C5   S1   C4    180.00   0.0  0
 C0W  CONST_03  C5   C10  C3   C4      0.00   0.0  0
 C0W  CONST_04  C9   C10  C3   C4    180.00   0.0  0
 C0W  CONST_05  C3   C4   S1   C5      0.00   0.0  0
 C0W  CONST_06  C8   C9   C10  C5      0.00   0.0  0
 C0W  CONST_07  C8   C7   C6   C5      0.00   0.0  0
 C0W  CONST_08  C3   C10  C5   C6    180.00   0.0  0
 C0W  CONST_09  C9   C10  C5   C6      0.00   0.0  0
 C0W  CONST_10  C9   C8   C7   C6      0.00   0.0  0
 C0W  CONST_11  S1   C5   C6   C7    180.00   0.0  0
 C0W  CONST_12  C10  C5   C6   C7      0.00   0.0  0
 C0W  CONST_13  C10  C9   C8   C7      0.00   0.0  0
 C0W  CONST_14  C3   C10  C9   C8    180.00   0.0  0
 C0W  CONST_15  S1   C5   C10  C9    180.00   0.0  0
 C0W  CONST_16  S1   C4   C3   C10     0.00   0.0  0
 C0W  CONST_17  S1   C5   C10  C3      0.00   0.0  0
 C0W  CONST_18  C2   C3   C10  C5    180.00   0.0  0
 C0W  CONST_19  C2   C3   C10  C9      0.00   0.0  0
 C0W  CONST_20  S1   C4   C3   C2    180.00   0.0  0
 C0W  CONST_21  H1   C4   S1   C5    180.00   0.0  0
 C0W  CONST_22  H5   C9   C10  C5    180.00   0.0  0
 C0W  CONST_23  H3   C7   C6   C5    180.00   0.0  0
 C0W  CONST_24  H4   C8   C7   C6    180.00   0.0  0
 C0W  CONST_25  H2   C6   C7   C8    180.00   0.0  0
 C0W  CONST_26  H6   O    C    C1    180.00   0.0  0
 C0W  Var_01    C1   C2   C3   C4     34.66  30.0  2
 C0W  Var_02    C3   C2   C1   C    -176.27   0.0  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
 C0W  plan-1  C4   0.020
 C0W  plan-1  C5   0.020
 C0W  plan-1  C6   0.020
 C0W  plan-1  C7   0.020
 C0W  plan-1  C8   0.020
 C0W  plan-1  C9   0.020
 C0W  plan-1  C10  0.020
 C0W  plan-1  C3   0.020
 C0W  plan-1  S1   0.020
 C0W  plan-1  H1   0.020
 C0W  plan-1  H2   0.020
 C0W  plan-1  H3   0.020
 C0W  plan-1  H4   0.020
 C0W  plan-1  H5   0.020
 C0W  plan-1  C2   0.020
 C0W  plan-2  C    0.020
 C0W  plan-2  O    0.020
 C0W  plan-2  C1   0.020
 C0W  plan-2  O1   0.020
 C0W  plan-2  H6   0.020
 C0W  plan-3  C    0.020
 C0W  plan-3  C1   0.020
 C0W  plan-3  C3   0.020
 C0W  plan-3  S    0.020
 C0W  plan-3  H7   0.020
 C0W  plan-3  C2   0.020

