# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 02:57:27 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: (5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)C2=NC(=O)C(/S2)=C/c3ccc(Cl)c(Cl)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
 DWV  DWV  (5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4(5H)-one  ligand  37  22  .  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_DWV
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
 DWV  CAK  C   CH2   0  -0.337  -3.3309  -1.5140  -0.5283
 DWV  CAI  C   CH2   0  -0.273  -4.2387  -2.1139   0.5309
 DWV  NAU  N   NT    0  -0.417  -5.6010  -1.6616   0.3464
 DWV  CAA  C   CH3   0  -0.520  -6.5081  -2.3003   1.2739
 DWV  CAJ  C   CH2   0  -0.284  -5.6737  -0.2178   0.4351
 DWV  CAL  C   CH2   0  -0.323  -4.7937   0.4321  -0.6172
 DWV  NAV  N   NT    0  -0.460  -3.4267  -0.0632  -0.4970
 DWV  CAR  C   CR5   0   0.421  -2.4024   0.7533  -0.3671
 DWV  SAN  S   S2    0   0.109  -0.7615   0.0748  -0.2693
 DWV  NAM  N   N     0  -0.504  -2.4993   2.0529  -0.3196
 DWV  CAS  C   CR5   0   0.509  -1.2961   2.6716  -0.1912
 DWV  OAB  O   O     0  -0.440  -1.1390   3.8742  -0.1259
 DWV  CAT  C   CR5   0  -0.267  -0.1459   1.7020  -0.1312
 DWV  CAE  C   C1    0  -0.280   1.1171   2.0961   0.0595
 DWV  CAO  C   CR6   0   0.147   2.3269   1.2910   0.1610
 DWV  CAH  C   CR16  0  -0.282   2.4594   0.0296  -0.4203
 DWV  CAQ  C   CR6   0   0.031   3.6310  -0.6933  -0.2751
 DWV  CLD  CL  CL    0  -0.086   3.7603  -2.2395  -1.0196
 DWV  CAP  C   CR6   0  -0.016   4.6927  -0.1700   0.4560
 DWV  CLC  CL  CL    0  -0.084   6.1468  -1.0635   0.6547
 DWV  CAG  C   CR16  0  -0.201   4.5790   1.0916   1.0223
 DWV  CAF  C   CR16  0  -0.298   3.4136   1.8163   0.8659
 DWV  H1   H   HCH2  0   0.283  -2.3079  -1.8443  -0.3549
 DWV  H2   H   HCH2  0   0.272  -3.6282  -1.8616  -1.5207
 DWV  H3   H   HCH2  0   0.257  -4.2003  -3.2008   0.4354
 DWV  H4   H   HCH2  0   0.208  -3.8464  -1.8587   1.5304
 DWV  H6   H   HCH3  0   0.199  -6.2897  -2.0642   2.3261
 DWV  H7   H   HCH3  0   0.238  -7.5320  -1.9874   1.0664
 DWV  H8   H   HCH3  0   0.238  -6.4581  -3.3834   1.1560
 DWV  H9   H   HCH2  0   0.256  -6.7032   0.1022   0.2619
 DWV  H10  H   HCH2  0   0.209  -5.3808   0.1525   1.4326
 DWV  H11  H   HCH2  0   0.263  -5.1574   0.1829  -1.6177
 DWV  H12  H   HCH2  0   0.287  -4.7980   1.5124  -0.5074
 DWV  H13  H   H     0   0.286   1.2550   3.1646   0.1912
 DWV  H15  H   HCR6  0   0.283   1.6743  -0.3924  -1.0329
 DWV  H16  H   HCR6  0   0.296   5.4059   1.5041   1.5833
 DWV  H17  H   HCR6  0   0.280   3.3407   2.8009   1.3090

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
 DWV  CLC  CAP  single    1.718  0.020  1.718
 DWV  CLD  CAQ  single    1.721  0.020  1.721
 DWV  CAP  CAQ  aromatic  1.391  0.020  1.391
 DWV  CAP  CAG  aromatic  1.388  0.020  1.388
 DWV  CAQ  CAH  aromatic  1.384  0.020  1.384
 DWV  CAG  CAF  aromatic  1.381  0.020  1.381
 DWV  CAH  CAO  aromatic  1.395  0.020  1.395
 DWV  CAF  CAO  aromatic  1.398  0.020  1.398
 DWV  CAO  CAE  single    1.457  0.020  1.457
 DWV  CAE  CAT  double    1.337  0.020  1.337
 DWV  SAN  CAT  single    1.745  0.020  1.745
 DWV  SAN  CAR  single    1.778  0.020  1.778
 DWV  CAT  CAS  single    1.506  0.020  1.506
 DWV  CAL  CAJ  single    1.518  0.020  1.518
 DWV  CAL  NAV  single    1.459  0.020  1.459
 DWV  CAR  NAV  single    1.316  0.020  1.316
 DWV  CAR  NAM  double    1.304  0.020  1.304
 DWV  CAJ  NAU  single    1.448  0.020  1.448
 DWV  CAS  NAM  single    1.359  0.020  1.359
 DWV  CAS  OAB  double    1.215  0.020  1.215
 DWV  NAV  CAK  single    1.454  0.020  1.454
 DWV  NAU  CAA  single    1.446  0.020  1.446
 DWV  NAU  CAI  single    1.447  0.020  1.447
 DWV  CAK  CAI  single    1.519  0.020  1.519
 DWV  CAK  H1   single    0.970  0.020  1.090
 DWV  CAK  H2   single    0.970  0.020  1.090
 DWV  CAI  H3   single    0.970  0.020  1.090
 DWV  CAI  H4   single    0.970  0.020  1.090
 DWV  CAA  H6   single    0.970  0.020  1.090
 DWV  CAA  H7   single    0.970  0.020  1.090
 DWV  CAA  H8   single    0.970  0.020  1.090
 DWV  CAJ  H9   single    0.970  0.020  1.090
 DWV  CAJ  H10  single    0.970  0.020  1.090
 DWV  CAL  H11  single    0.970  0.020  1.090
 DWV  CAL  H12  single    0.970  0.020  1.090
 DWV  CAE  H13  single    0.930  0.020  1.080
 DWV  CAH  H15  single    0.930  0.020  1.080
 DWV  CAG  H16  single    0.930  0.020  1.080
 DWV  CAF  H17  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
 DWV  H2   CAK  H1   107.69  3.000
 DWV  H2   CAK  NAV  108.60  3.000
 DWV  H1   CAK  NAV  111.16  3.000
 DWV  H2   CAK  CAI  110.20  3.000
 DWV  H1   CAK  CAI  109.32  3.000
 DWV  NAV  CAK  CAI  109.86  3.000
 DWV  H4   CAI  H3   107.27  3.000
 DWV  H4   CAI  NAU  112.20  3.000
 DWV  H3   CAI  NAU  109.46  3.000
 DWV  H4   CAI  CAK  109.14  3.000
 DWV  H3   CAI  CAK  108.13  3.000
 DWV  NAU  CAI  CAK  110.51  3.000
 DWV  CAJ  NAU  CAA  111.69  3.000
 DWV  CAA  NAU  CAI  111.76  3.000
 DWV  CAJ  NAU  CAI  110.55  3.000
 DWV  H8   CAA  H7   107.91  3.000
 DWV  H8   CAA  H6   107.90  3.000
 DWV  H7   CAA  H6   107.86  3.000
 DWV  H8   CAA  NAU  109.91  3.000
 DWV  H7   CAA  NAU  109.89  3.000
 DWV  H6   CAA  NAU  113.20  3.000
 DWV  H10  CAJ  H9   107.17  3.000
 DWV  H10  CAJ  CAL  109.21  3.000
 DWV  H9   CAJ  CAL  108.13  3.000
 DWV  H10  CAJ  NAU  112.11  3.000
 DWV  H9   CAJ  NAU  109.26  3.000
 DWV  CAL  CAJ  NAU  110.81  3.000
 DWV  H12  CAL  H11  108.55  3.000
 DWV  H12  CAL  NAV  109.46  3.000
 DWV  H11  CAL  NAV  108.04  3.000
 DWV  H12  CAL  CAJ  110.70  3.000
 DWV  H11  CAL  CAJ  110.11  3.000
 DWV  NAV  CAL  CAJ  109.92  3.000
 DWV  CAR  NAV  CAL  121.78  3.000
 DWV  CAR  NAV  CAK  124.72  3.000
 DWV  CAL  NAV  CAK  113.49  3.000
 DWV  NAM  CAR  SAN  116.54  3.000
 DWV  NAM  CAR  NAV  124.32  3.000
 DWV  SAN  CAR  NAV  119.13  3.000
 DWV  CAT  SAN  CAR   88.52  3.000
 DWV  CAS  NAM  CAR  113.03  3.000
 DWV  CAT  CAS  OAB  122.47  3.000
 DWV  OAB  CAS  NAM  124.77  3.000
 DWV  CAT  CAS  NAM  112.77  3.000
 DWV  CAE  CAT  CAS  122.52  3.000
 DWV  CAS  CAT  SAN  109.14  3.000
 DWV  CAE  CAT  SAN  128.28  3.000
 DWV  H13  CAE  CAO  115.48  3.000
 DWV  H13  CAE  CAT  115.31  3.000
 DWV  CAO  CAE  CAT  129.18  3.000
 DWV  CAF  CAO  CAH  118.43  3.000
 DWV  CAF  CAO  CAE  118.24  3.000
 DWV  CAH  CAO  CAE  123.33  3.000
 DWV  H15  CAH  CAQ  118.04  3.000
 DWV  H15  CAH  CAO  121.32  3.000
 DWV  CAQ  CAH  CAO  120.58  3.000
 DWV  CAP  CAQ  CLD  120.53  3.000
 DWV  CAP  CAQ  CAH  120.31  3.000
 DWV  CLD  CAQ  CAH  119.17  3.000
 DWV  CAG  CAP  CLC  119.67  3.000
 DWV  CAG  CAP  CAQ  119.60  3.000
 DWV  CLC  CAP  CAQ  120.73  3.000
 DWV  H16  CAG  CAF  120.26  3.000
 DWV  H16  CAG  CAP  119.74  3.000
 DWV  CAF  CAG  CAP  120.00  3.000
 DWV  H17  CAF  CAG  119.20  3.000
 DWV  H17  CAF  CAO  119.74  3.000
 DWV  CAG  CAF  CAO  121.06  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
 DWV  CONST_01  CAP  CAQ  CAH  CAO    0.00   0.0  0
 DWV  CONST_02  CAP  CAG  CAF  CAO    0.00   0.0  0
 DWV  CONST_03  CAG  CAP  CAQ  CAH    0.00   0.0  0
 DWV  CONST_04  CAG  CAF  CAO  CAH    0.00   0.0  0
 DWV  CONST_05  CAF  CAG  CAP  CAQ    0.00   0.0  0
 DWV  CONST_06  CAF  CAO  CAH  CAQ    0.00   0.0  0
 DWV  CONST_07  SAN  CAR  NAV  CAK    0.00   0.0  0
 DWV  CONST_08  NAM  CAR  NAV  CAK  180.00   0.0  0
 DWV  CONST_09  SAN  CAR  NAV  CAL  180.00   0.0  0
 DWV  CONST_10  NAM  CAR  NAV  CAL    0.00   0.0  0
 DWV  CONST_11  CAS  NAM  CAR  NAV  180.00   0.0  0
 DWV  CONST_12  CAS  NAM  CAR  SAN    0.00   0.0  0
 DWV  CONST_13  CAQ  CAH  CAO  CAE  180.00   0.0  0
 DWV  CONST_14  CAG  CAF  CAO  CAE  180.00   0.0  0
 DWV  CONST_15  CLD  CAQ  CAH  CAO  180.00   0.0  0
 DWV  CONST_16  CLC  CAP  CAQ  CAH  180.00   0.0  0
 DWV  CONST_17  CAG  CAP  CAQ  CLD  180.00   0.0  0
 DWV  CONST_18  CAF  CAG  CAP  CLC  180.00   0.0  0
 DWV  CONST_19  H16  CAG  CAF  CAO  180.00   0.0  0
 DWV  CONST_20  H17  CAF  CAO  CAH  180.00   0.0  0
 DWV  CONST_21  H15  CAH  CAQ  CAP  180.00   0.0  0
 DWV  Var_01    CAJ  CAL  NAV  CAK   53.75  30.0  1
 DWV  Var_02    CAJ  NAU  CAI  CAK  -59.58  30.0  1
 DWV  Var_03    CAL  CAJ  NAU  CAI   59.19  30.0  1
 DWV  Var_04    CAL  NAV  CAK  CAI  -54.25  30.0  1
 DWV  Var_05    NAV  CAL  CAJ  NAU  -55.20  30.0  1
 DWV  Var_06    NAV  CAK  CAI  NAU   56.20  30.0  1
 DWV  Var_07    CAO  CAE  CAT  SAN    2.21  30.0  2
 DWV  Var_08    CAH  CAO  CAE  CAT   25.75  30.0  2
 DWV  Var_09    H6   CAA  NAU  CAI   62.98  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
 DWV  plan-1  CAK  0.020
 DWV  plan-1  CAL  0.020
 DWV  plan-1  NAV  0.020
 DWV  plan-1  CAR  0.020
 DWV  plan-1  SAN  0.020
 DWV  plan-1  NAM  0.020
 DWV  plan-1  CAS  0.020
 DWV  plan-1  OAB  0.020
 DWV  plan-1  CAT  0.020
 DWV  plan-1  CAE  0.020
 DWV  plan-2  CAE  0.020
 DWV  plan-2  CAO  0.020
 DWV  plan-2  CAH  0.020
 DWV  plan-2  CAQ  0.020
 DWV  plan-2  CLD  0.020
 DWV  plan-2  CAP  0.020
 DWV  plan-2  CLC  0.020
 DWV  plan-2  CAG  0.020
 DWV  plan-2  CAF  0.020
 DWV  plan-2  H15  0.020
 DWV  plan-2  H16  0.020
 DWV  plan-2  H17  0.020

