# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 15:50:33 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: 2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[n+]1c(sc2ccccc12)/C=C/c3ccc(O)c(/C=C/c4sc5ccccc5[n+]4C)c3
#
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
 QCY  QCY  2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)  ligand  53  31  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QCY
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
 QCY  C1   C  CR56  0  -0.279  -6.7069   0.6080   0.1185
 QCY  C2   C  CR56  0   0.561  -5.9952   1.7972  -0.0143
 QCY  C3   C  CR16  0  -0.305  -6.6564   3.0203  -0.0407
 QCY  C4   C  CR16  0  -0.242  -8.0345   3.0079   0.0623
 QCY  C5   C  CR16  0  -0.253  -8.7456   1.8114   0.1878
 QCY  C6   C  CR16  0  -0.262  -8.0906   0.5945   0.2185
 QCY  C7   C  CR5   0   0.261  -4.2726   0.2983  -0.0193
 QCY  C8   C  C1    0  -0.349  -2.9207  -0.1658  -0.0337
 QCY  C9   C  C1    0  -0.211  -2.6127  -1.4786  -0.0751
 QCY  C10  C  CR56  0  -0.277   6.0630   1.7015   0.1619
 QCY  C11  C  CR56  0   0.559   6.7712   0.5080   0.0620
 QCY  C12  C  CR16  0  -0.304   8.1611   0.5041   0.0434
 QCY  C13  C  CR16  0  -0.243   8.8065   1.7240   0.1205
 QCY  C14  C  CR16  0  -0.252   8.0926   2.9215   0.2147
 QCY  C15  C  CR16  0  -0.263   6.7099   2.9262   0.2374
 QCY  C16  C  CR5   0   0.264   4.6356  -0.3008   0.0517
 QCY  C17  C  C1    0  -0.362   3.5805  -1.2622   0.0302
 QCY  C19  C  CR16  0  -0.291   1.2705  -3.2029  -0.0334
 QCY  C20  C  CR6   0   0.177   1.1477  -1.8011  -0.0329
 QCY  C21  C  CR16  0  -0.379  -0.1296  -1.2536  -0.0513
 QCY  C22  C  CR6   0   0.054  -1.2806  -2.0420  -0.0671
 QCY  C23  C  CR6   0   0.372  -1.1219  -3.4441  -0.0718
 QCY  C24  C  CR16  0  -0.347   0.1595  -4.0069  -0.0529
 QCY  O1   O  OH1   0  -0.592  -2.2152  -4.1953  -0.0917
 QCY  S1   S  S2    0   0.350   4.3610   1.3898   0.1849
 QCY  S2   S  S2    0   0.356  -5.6260  -0.7416   0.1535
 QCY  N1   N  NR5   1  -0.540   5.9287  -0.5929  -0.0108
 QCY  N2   N  NR5   1  -0.539  -4.6274   1.5736  -0.1058
 QCY  C25  C  CH3   0  -0.553   6.4755  -1.9398  -0.1242
 QCY  C26  C  CH3   0  -0.557  -3.6798   2.6721  -0.2588
 QCY  H3   H  HCR6  0   0.301  -6.1238   3.9559  -0.1350
 QCY  H4   H  HCR6  0   0.284  -8.5709   3.9464   0.0462
 QCY  H5   H  HCR6  0   0.283  -9.8236   1.8362   0.2650
 QCY  H6   H  HCR6  0   0.294  -8.6344  -0.3342   0.3205
 QCY  H2   H  H     0   0.317  -2.1464   0.5864   0.0103
 QCY  H7   H  H     0   0.292  -3.4217  -2.1990  -0.1196
 QCY  H13  H  HCR6  0   0.283   9.8872   1.7484   0.1082
 QCY  H14  H  HCR6  0   0.283   8.6280   3.8590   0.2738
 QCY  H15  H  HCR6  0   0.293   6.1514   3.8487   0.3147
 QCY  H17  H  H     0   0.311   3.8625  -2.3046   0.0628
 QCY  H19  H  HCR6  0   0.285   2.2446  -3.6728  -0.0210
 QCY  H21  H  HCR6  0   0.282  -0.2233  -0.1749  -0.0531
 QCY  H24  H  HCR6  0   0.299   0.2712  -5.0842  -0.0550
 QCY  HA3  H  HCH3  0   0.298   6.8235  -2.2779   0.8491
 QCY  HA2  H  HCH3  0   0.297   5.7270  -2.6227  -0.5052
 QCY  HA1  H  HCH3  0   0.294   7.3035  -1.9246  -0.8263
 QCY  HB3  H  HCH3  0   0.300  -3.3548   3.0222   0.7182
 QCY  HB2  H  HCH3  0   0.296  -2.8248   2.3505  -0.8420
 QCY  HB1  H  HCH3  0   0.298  -4.1589   3.4812  -0.7987
 QCY  H1   H  HOH1  0   0.498  -2.0001  -5.1367  -0.0859
 QCY  C18  C  C1    0  -0.234   2.2791  -0.9063  -0.0155
 QCY  H12  H  HCR6  0   0.301   8.7280  -0.4134  -0.0265
 QCY  H18  H  H     0   0.288   2.0177   0.1475  -0.0479

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
 QCY  C4   C3   aromatic  1.382  0.020  1.382
 QCY  C4   C5   aromatic  1.397  0.020  1.397
 QCY  C3   C2   aromatic  1.391  0.020  1.391
 QCY  C5   C6   aromatic  1.382  0.020  1.382
 QCY  C2   N2   aromatic  1.389  0.020  1.389
 QCY  C2   C1   aromatic  1.392  0.020  1.392
 QCY  C26  N2   single    1.459  0.020  1.459
 QCY  C6   C1   aromatic  1.387  0.020  1.387
 QCY  N2   C7   aromatic  1.327  0.020  1.327
 QCY  C1   S2   aromatic  1.729  0.020  1.729
 QCY  C7   S2   aromatic  1.716  0.020  1.716
 QCY  C7   C8   single    1.429  0.020  1.429
 QCY  C8   C9   double    1.349  0.020  1.349
 QCY  C9   C22  single    1.446  0.020  1.446
 QCY  C25  N1   single    1.458  0.020  1.458
 QCY  C21  C22  aromatic  1.395  0.020  1.395
 QCY  C21  C20  aromatic  1.390  0.020  1.390
 QCY  C22  C23  aromatic  1.411  0.020  1.411
 QCY  C12  C13  aromatic  1.382  0.020  1.382
 QCY  C12  C11  aromatic  1.390  0.020  1.390
 QCY  N1   C11  aromatic  1.388  0.020  1.388
 QCY  N1   C16  aromatic  1.327  0.020  1.327
 QCY  C18  C20  single    1.443  0.020  1.443
 QCY  C18  C17  double    1.350  0.020  1.350
 QCY  C13  C14  aromatic  1.397  0.020  1.397
 QCY  C20  C19  aromatic  1.407  0.020  1.407
 QCY  C11  C10  aromatic  1.391  0.020  1.391
 QCY  C16  C17  single    1.428  0.020  1.428
 QCY  C16  S1   aromatic  1.718  0.020  1.718
 QCY  C23  O1   single    1.327  0.020  1.327
 QCY  C23  C24  aromatic  1.400  0.020  1.400
 QCY  C14  C15  aromatic  1.383  0.020  1.383
 QCY  C10  C15  aromatic  1.387  0.020  1.387
 QCY  C10  S1   aromatic  1.730  0.020  1.730
 QCY  C19  C24  aromatic  1.371  0.020  1.371
 QCY  C3   H3   single    0.930  0.020  1.080
 QCY  C4   H4   single    0.930  0.020  1.080
 QCY  C5   H5   single    0.930  0.020  1.080
 QCY  C6   H6   single    0.930  0.020  1.080
 QCY  C8   H2   single    0.930  0.020  1.080
 QCY  C9   H7   single    0.930  0.020  1.080
 QCY  C12  H12  single    0.930  0.020  1.080
 QCY  C13  H13  single    0.930  0.020  1.080
 QCY  C14  H14  single    0.930  0.020  1.080
 QCY  C15  H15  single    0.930  0.020  1.080
 QCY  C17  H17  single    0.930  0.020  1.080
 QCY  C18  H18  single    0.930  0.020  1.080
 QCY  C19  H19  single    0.930  0.020  1.080
 QCY  C21  H21  single    0.930  0.020  1.080
 QCY  C24  H24  single    0.930  0.020  1.080
 QCY  C25  HA3  single    0.970  0.020  1.090
 QCY  C25  HA2  single    0.970  0.020  1.090
 QCY  C25  HA1  single    0.970  0.020  1.090
 QCY  C26  HB3  single    0.970  0.020  1.090
 QCY  C26  HB2  single    0.970  0.020  1.090
 QCY  C26  HB1  single    0.970  0.020  1.090
 QCY  O1   H1   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
 QCY  S2   C1   C6   127.90  3.000
 QCY  S2   C1   C2   110.43  3.000
 QCY  C6   C1   C2   121.67  3.000
 QCY  N2   C2   C3   127.49  3.000
 QCY  N2   C2   C1   111.85  3.000
 QCY  C3   C2   C1   120.66  3.000
 QCY  H3   C3   C4   120.38  3.000
 QCY  H3   C3   C2   121.92  3.000
 QCY  C4   C3   C2   117.70  3.000
 QCY  H4   C4   C5   119.48  3.000
 QCY  H4   C4   C3   119.07  3.000
 QCY  C5   C4   C3   121.45  3.000
 QCY  H5   C5   C6   119.41  3.000
 QCY  H5   C5   C4   119.62  3.000
 QCY  C6   C5   C4   120.97  3.000
 QCY  H6   C6   C5   121.33  3.000
 QCY  H6   C6   C1   121.13  3.000
 QCY  C5   C6   C1   117.54  3.000
 QCY  N2   C7   S2   112.23  3.000
 QCY  S2   C7   C8   123.39  3.000
 QCY  N2   C7   C8   124.37  3.000
 QCY  H2   C8   C9   121.01  3.000
 QCY  H2   C8   C7   116.83  3.000
 QCY  C9   C8   C7   122.15  3.000
 QCY  H7   C9   C22  115.38  3.000
 QCY  H7   C9   C8   118.53  3.000
 QCY  C22  C9   C8   126.09  3.000
 QCY  S1   C10  C15  128.10  3.000
 QCY  S1   C10  C11  110.31  3.000
 QCY  C15  C10  C11  121.59  3.000
 QCY  N1   C11  C12  127.16  3.000
 QCY  N1   C11  C10  112.03  3.000
 QCY  C12  C11  C10  120.82  3.000
 QCY  H12  C12  C13  120.53  3.000
 QCY  H12  C12  C11  121.85  3.000
 QCY  C13  C12  C11  117.62  3.000
 QCY  H13  C13  C14  119.48  3.000
 QCY  H13  C13  C12  119.08  3.000
 QCY  C14  C13  C12  121.44  3.000
 QCY  H14  C14  C15  119.42  3.000
 QCY  H14  C14  C13  119.59  3.000
 QCY  C15  C14  C13  120.99  3.000
 QCY  H15  C15  C14  121.37  3.000
 QCY  H15  C15  C10  121.09  3.000
 QCY  C14  C15  C10  117.54  3.000
 QCY  N1   C16  S1   112.08  3.000
 QCY  S1   C16  C17  123.07  3.000
 QCY  N1   C16  C17  124.84  3.000
 QCY  H17  C17  C18  120.47  3.000
 QCY  H17  C17  C16  117.15  3.000
 QCY  C18  C17  C16  122.38  3.000
 QCY  H19  C19  C24  118.36  3.000
 QCY  H19  C19  C20  120.75  3.000
 QCY  C24  C19  C20  120.89  3.000
 QCY  C21  C20  C19  118.20  3.000
 QCY  C19  C20  C18  123.33  3.000
 QCY  C21  C20  C18  118.46  3.000
 QCY  H21  C21  C22  119.44  3.000
 QCY  H21  C21  C20  118.17  3.000
 QCY  C22  C21  C20  122.39  3.000
 QCY  C23  C22  C21  117.95  3.000
 QCY  C23  C22  C9   119.38  3.000
 QCY  C21  C22  C9   122.67  3.000
 QCY  O1   C23  C24  121.80  3.000
 QCY  C24  C23  C22  120.16  3.000
 QCY  O1   C23  C22  118.04  3.000
 QCY  H24  C24  C23  119.62  3.000
 QCY  H24  C24  C19  119.97  3.000
 QCY  C23  C24  C19  120.40  3.000
 QCY  H1   O1   C23  111.61  3.000
 QCY  C16  S1   C10   91.09  3.000
 QCY  C7   S2   C1    91.03  3.000
 QCY  C25  N1   C16  124.92  3.000
 QCY  C16  N1   C11  114.48  3.000
 QCY  C25  N1   C11  120.60  3.000
 QCY  C26  N2   C7   123.85  3.000
 QCY  C7   N2   C2   114.45  3.000
 QCY  C26  N2   C2   121.69  3.000
 QCY  HA1  C25  HA2  107.97  3.000
 QCY  HA1  C25  HA3  109.82  3.000
 QCY  HA2  C25  HA3  109.88  3.000
 QCY  HA1  C25  N1   108.87  3.000
 QCY  HA2  C25  N1   110.54  3.000
 QCY  HA3  C25  N1   109.73  3.000
 QCY  HB1  C26  HB2  107.58  3.000
 QCY  HB1  C26  HB3  109.83  3.000
 QCY  HB2  C26  HB3  110.08  3.000
 QCY  HB1  C26  N2   109.09  3.000
 QCY  HB2  C26  N2   110.21  3.000
 QCY  HB3  C26  N2   110.02  3.000
 QCY  H18  C18  C20  114.37  3.000
 QCY  H18  C18  C17  119.26  3.000
 QCY  C20  C18  C17  126.37  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
 QCY  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 QCY  CONST_02  C7   N2   C2   C1      0.00   0.0  0
 QCY  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 QCY  CONST_04  N2   C7   S2   C1      0.00   0.0  0
 QCY  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 QCY  CONST_06  S2   C7   N2   C2      0.00   0.0  0
 QCY  CONST_07  C5   C6   C1   C2      0.00   0.0  0
 QCY  CONST_08  C7   S2   C1   C2      0.00   0.0  0
 QCY  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 QCY  CONST_10  C7   N2   C2   C3    180.00   0.0  0
 QCY  CONST_11  C6   C1   C2   C3      0.00   0.0  0
 QCY  CONST_12  S2   C1   C2   C3    180.00   0.0  0
 QCY  CONST_13  N2   C2   C3   C4    180.00   0.0  0
 QCY  CONST_14  S2   C1   C6   C5    180.00   0.0  0
 QCY  CONST_15  N2   C2   C1   C6    180.00   0.0  0
 QCY  CONST_16  C7   S2   C1   C6    180.00   0.0  0
 QCY  CONST_17  C13  C12  C11  C10     0.00   0.0  0
 QCY  CONST_18  C16  N1   C11  C10     0.00   0.0  0
 QCY  CONST_19  C13  C14  C15  C10     0.00   0.0  0
 QCY  CONST_20  N1   C16  S1   C10     0.00   0.0  0
 QCY  CONST_21  C14  C13  C12  C11     0.00   0.0  0
 QCY  CONST_22  S1   C16  N1   C11     0.00   0.0  0
 QCY  CONST_23  C14  C15  C10  C11     0.00   0.0  0
 QCY  CONST_24  C16  S1   C10  C11     0.00   0.0  0
 QCY  CONST_25  C15  C14  C13  C12     0.00   0.0  0
 QCY  CONST_26  C16  N1   C11  C12   180.00   0.0  0
 QCY  CONST_27  C15  C10  C11  C12     0.00   0.0  0
 QCY  CONST_28  S1   C10  C11  C12   180.00   0.0  0
 QCY  CONST_29  N1   C11  C12  C13   180.00   0.0  0
 QCY  CONST_30  S1   C10  C15  C14   180.00   0.0  0
 QCY  CONST_31  N1   C11  C10  C15   180.00   0.0  0
 QCY  CONST_32  C16  S1   C10  C15   180.00   0.0  0
 QCY  CONST_33  C22  C21  C20  C19     0.00   0.0  0
 QCY  CONST_34  C22  C23  C24  C19     0.00   0.0  0
 QCY  CONST_35  C23  C22  C21  C20     0.00   0.0  0
 QCY  CONST_36  C23  C24  C19  C20     0.00   0.0  0
 QCY  CONST_37  C24  C23  C22  C21     0.00   0.0  0
 QCY  CONST_38  C24  C19  C20  C21     0.00   0.0  0
 QCY  CONST_39  N1   C11  C10  S1      0.00   0.0  0
 QCY  CONST_40  N2   C2   C1   S2      0.00   0.0  0
 QCY  CONST_41  C26  N2   C2   C1    180.00   0.0  0
 QCY  CONST_42  C8   C7   S2   C1    180.00   0.0  0
 QCY  CONST_43  C8   C7   N2   C2    180.00   0.0  0
 QCY  CONST_44  C26  N2   C2   C3      0.00   0.0  0
 QCY  CONST_45  C20  C21  C22  C9    180.00   0.0  0
 QCY  CONST_46  C24  C23  C22  C9    180.00   0.0  0
 QCY  CONST_47  C25  N1   C11  C10   180.00   0.0  0
 QCY  CONST_48  C17  C16  S1   C10   180.00   0.0  0
 QCY  CONST_49  C17  C16  N1   C11   180.00   0.0  0
 QCY  CONST_50  C25  N1   C11  C12     0.00   0.0  0
 QCY  CONST_51  C22  C21  C20  C18   180.00   0.0  0
 QCY  CONST_52  C24  C19  C20  C18   180.00   0.0  0
 QCY  CONST_53  O1   C23  C24  C19   180.00   0.0  0
 QCY  CONST_54  O1   C23  C22  C21   180.00   0.0  0
 QCY  CONST_55  C25  N1   C16  S1    180.00   0.0  0
 QCY  CONST_56  C26  N2   C7   S2    180.00   0.0  0
 QCY  CONST_57  H3   C3   C2   C1    180.00   0.0  0
 QCY  CONST_58  H5   C5   C6   C1    180.00   0.0  0
 QCY  CONST_59  H4   C4   C3   C2    180.00   0.0  0
 QCY  CONST_60  H6   C6   C1   C2    180.00   0.0  0
 QCY  CONST_61  H12  C12  C11  C10   180.00   0.0  0
 QCY  CONST_62  H14  C14  C15  C10   180.00   0.0  0
 QCY  CONST_63  H13  C13  C12  C11   180.00   0.0  0
 QCY  CONST_64  H15  C15  C10  C11   180.00   0.0  0
 QCY  CONST_65  H21  C21  C20  C19   180.00   0.0  0
 QCY  CONST_66  H24  C24  C19  C20   180.00   0.0  0
 QCY  CONST_67  H19  C19  C20  C21   180.00   0.0  0
 QCY  Var_01    C22  C9   C8   C7   -178.75   0.0  2
 QCY  Var_02    C20  C18  C17  C16  -179.64   0.0  2
 QCY  Var_03    C21  C22  C9   C8     -1.84  30.0  2
 QCY  Var_04    N2   C7   C8   C9   -173.36  30.0  2
 QCY  Var_05    C21  C20  C18  C17   178.58  30.0  2
 QCY  Var_06    N1   C16  C17  C18  -174.36  30.0  1
 QCY  Var_07    HB3  C26  N2   C2     90.24  30.0  2
 QCY  Var_08    HA3  C25  N1   C11    78.15  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
 QCY  plan-1  C9   0.020
 QCY  plan-1  C19  0.020
 QCY  plan-1  C20  0.020
 QCY  plan-1  C21  0.020
 QCY  plan-1  C22  0.020
 QCY  plan-1  C23  0.020
 QCY  plan-1  C24  0.020
 QCY  plan-1  O1   0.020
 QCY  plan-1  H19  0.020
 QCY  plan-1  H21  0.020
 QCY  plan-1  H24  0.020
 QCY  plan-1  C18  0.020
 QCY  plan-2  C1   0.020
 QCY  plan-2  C2   0.020
 QCY  plan-2  C3   0.020
 QCY  plan-2  C4   0.020
 QCY  plan-2  C5   0.020
 QCY  plan-2  C6   0.020
 QCY  plan-2  C7   0.020
 QCY  plan-2  C8   0.020
 QCY  plan-2  S2   0.020
 QCY  plan-2  N2   0.020
 QCY  plan-2  C26  0.020
 QCY  plan-2  H3   0.020
 QCY  plan-2  H4   0.020
 QCY  plan-2  H5   0.020
 QCY  plan-2  H6   0.020
 QCY  plan-3  C10  0.020
 QCY  plan-3  C11  0.020
 QCY  plan-3  C12  0.020
 QCY  plan-3  C13  0.020
 QCY  plan-3  C14  0.020
 QCY  plan-3  C15  0.020
 QCY  plan-3  C16  0.020
 QCY  plan-3  C17  0.020
 QCY  plan-3  S1   0.020
 QCY  plan-3  N1   0.020
 QCY  plan-3  C25  0.020
 QCY  plan-3  H13  0.020
 QCY  plan-3  H14  0.020
 QCY  plan-3  H15  0.020
 QCY  plan-3  H12  0.020
 QCY  plan-4  C7   0.020
 QCY  plan-4  C8   0.020
 QCY  plan-4  C9   0.020
 QCY  plan-4  C22  0.020
 QCY  plan-4  H2   0.020
 QCY  plan-4  H7   0.020
 QCY  plan-5  C16  0.020
 QCY  plan-5  C17  0.020
 QCY  plan-5  C20  0.020
 QCY  plan-5  H17  0.020
 QCY  plan-5  C18  0.020
 QCY  plan-5  H18  0.020

