# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 05:38:05 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: [4-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)c1ccc(CN2CCN(CC2)C3=NC(=O)C(/S3)=C/c4ccc(Cl)c(Cl)c4)cc1
#
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
 DWY  DWY  '[4-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid'  ligand  51  31  .  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_DWY
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
 DWY  CAA  C   CR16  0  -0.266  -6.1388   0.3954   0.0155
 DWY  CAB  C   CR6   0   0.018  -6.8942  -0.7610  -0.0417
 DWY  CLN  CL  CL    0  -0.088  -8.5891  -0.6784   0.2431
 DWY  CAC  C   CR6   0  -0.018  -6.2827  -1.9767  -0.3299
 DWY  CLM  CL  CL    0  -0.082  -7.1997  -3.4265  -0.4080
 DWY  CAD  C   CR16  0  -0.186  -4.9150  -2.0154  -0.5605
 DWY  CAE  C   CR16  0  -0.323  -4.1617  -0.8588  -0.4998
 DWY  CAF  C   CR6   0   0.183  -4.7588   0.3711  -0.2067
 DWY  CAG  C   C1    0  -0.293  -4.0579   1.6418  -0.1156
 DWY  CAH  C   CR5   0  -0.272  -2.7533   1.9324  -0.1836
 DWY  SAI  S   S2    0   0.096  -1.3948   0.8620  -0.4020
 DWY  CAL  C   CR5   0   0.509  -2.2486   3.3459  -0.0528
 DWY  OAO  O   O     0  -0.440  -2.9917   4.2930   0.1086
 DWY  NAK  N   N     0  -0.504  -0.8948   3.4316  -0.1348
 DWY  CAJ  C   CR5   0   0.432  -0.3196   2.2748  -0.3068
 DWY  NAP  N   NT    0  -0.462   0.9806   2.1044  -0.4211
 DWY  CAU  C   CH2   0  -0.325   1.9045   3.2320  -0.3780
 DWY  CAT  C   CH2   0  -0.287   2.9781   2.9803   0.6641
 DWY  CAQ  C   CH2   0  -0.336   1.6387   0.8238  -0.6245
 DWY  CAR  C   CH2   0  -0.274   2.7232   0.6261   0.4191
 DWY  NAS  N   NT    0  -0.424   3.6611   1.7302   0.3971
 DWY  CAV  C   CH2   0  -0.325   4.7739   1.5178   1.3019
 DWY  CBB  C   CR6   0   0.061   5.6688   0.3916   0.8566
 DWY  CAW  C   CR16  0  -0.256   6.0919   0.3036  -0.4684
 DWY  CAX  C   CR16  0  -0.308   6.9434  -0.7128  -0.8696
 DWY  CAY  C   CR6   0  -0.095   7.4046  -1.6799   0.0309
 DWY  BBC  B   B     0   0.504   8.3667  -2.8303  -0.4269
 DWY  OBE  O   OH1   0  -0.637   8.7526  -2.8539  -1.7329
 DWY  OBD  O   OH1   0  -0.637   8.7607  -3.7379   0.5092
 DWY  CAZ  C   CR16  0  -0.307   6.9698  -1.5815   1.3538
 DWY  CBA  C   CR16  0  -0.288   6.1144  -0.5660   1.7604
 DWY  H1   H   HCR6  0   0.293  -6.6289   1.3339   0.2401
 DWY  H2   H   HCR6  0   0.298  -4.4381  -2.9576  -0.7919
 DWY  H3   H   HCR6  0   0.270  -3.1036  -0.9473  -0.6978
 DWY  H4   H   H     0   0.281  -4.6988   2.5037   0.0413
 DWY  H6   H   HCH2  0   0.264   2.3594   3.3367  -1.3666
 DWY  H7   H   HCH2  0   0.289   1.3562   4.1414  -0.1528
 DWY  H8   H   HCH2  0   0.259   3.6961   3.8010   0.6165
 DWY  H9   H   HCH2  0   0.212   2.5228   3.0000   1.6681
 DWY  H10  H   HCH2  0   0.284   0.9279   0.0018  -0.5610
 DWY  H11  H   HCH2  0   0.272   2.0728   0.8128  -1.6273
 DWY  H12  H   HCH2  0   0.214   2.2551   0.5049   1.4103
 DWY  H13  H   HCH2  0   0.263   3.2440  -0.3045   0.1893
 DWY  H15  H   HCH2  0   0.259   5.3594   2.4420   1.3283
 DWY  H16  H   HCH2  0   0.221   4.4374   1.3344   2.3351
 DWY  H17  H   HCR6  0   0.242   5.7425   1.0335  -1.1883
 DWY  H18  H   HCR6  0   0.248   7.2534  -0.7500  -1.9068
 DWY  H19  H   HOH1  0   0.483   9.3478  -3.5688  -1.9786
 DWY  H20  H   HOH1  0   0.483   9.3380  -4.4403   0.1945
 DWY  H21  H   HCR6  0   0.248   7.2947  -2.3097   2.0868
 DWY  H22  H   HCR6  0   0.247   5.7858  -0.5216   2.7924

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
 DWY  CAA  CAB  aromatic  1.382  0.020  1.382
 DWY  CAA  CAF  aromatic  1.398  0.020  1.398
 DWY  CAB  CLN  single    1.721  0.020  1.721
 DWY  CAB  CAC  aromatic  1.391  0.020  1.391
 DWY  CAC  CLM  single    1.717  0.020  1.717
 DWY  CAC  CAD  aromatic  1.387  0.020  1.387
 DWY  CAD  CAE  aromatic  1.382  0.020  1.382
 DWY  CAE  CAF  aromatic  1.398  0.020  1.398
 DWY  CAF  CAG  single    1.454  0.020  1.454
 DWY  CAG  CAH  double    1.338  0.020  1.338
 DWY  CAH  SAI  single    1.743  0.020  1.743
 DWY  CAH  CAL  single    1.507  0.020  1.507
 DWY  SAI  CAJ  single    1.778  0.020  1.778
 DWY  CAL  OAO  double    1.215  0.020  1.215
 DWY  CAL  NAK  single    1.359  0.020  1.359
 DWY  NAK  CAJ  double    1.303  0.020  1.303
 DWY  CAJ  NAP  single    1.316  0.020  1.316
 DWY  NAP  CAU  single    1.458  0.020  1.458
 DWY  NAP  CAQ  single    1.454  0.020  1.454
 DWY  CAU  CAT  single    1.517  0.020  1.517
 DWY  CAT  NAS  single    1.449  0.020  1.449
 DWY  CAQ  CAR  single    1.518  0.020  1.518
 DWY  CAR  NAS  single    1.449  0.020  1.449
 DWY  NAS  CAV  single    1.450  0.020  1.450
 DWY  CAV  CBB  single    1.506  0.020  1.506
 DWY  CBB  CAW  aromatic  1.394  0.020  1.394
 DWY  CBB  CBA  aromatic  1.390  0.020  1.390
 DWY  CAW  CAX  aromatic  1.385  0.020  1.385
 DWY  CAX  CAY  aromatic  1.400  0.020  1.400
 DWY  CAY  CAZ  aromatic  1.396  0.020  1.396
 DWY  BBC  OBE  single    1.362  0.020  1.362
 DWY  BBC  OBD  single    1.362  0.020  1.362
 DWY  CAZ  CBA  aromatic  1.389  0.020  1.389
 DWY  CAY  BBC  single    1.568  0.020  1.568
 DWY  CAA  H1   single    0.930  0.020  1.080
 DWY  CAD  H2   single    0.930  0.020  1.080
 DWY  CAE  H3   single    0.930  0.020  1.080
 DWY  CAG  H4   single    0.930  0.020  1.080
 DWY  CAU  H6   single    0.970  0.020  1.090
 DWY  CAU  H7   single    0.970  0.020  1.090
 DWY  CAT  H8   single    0.970  0.020  1.090
 DWY  CAT  H9   single    0.970  0.020  1.090
 DWY  CAQ  H10  single    0.970  0.020  1.090
 DWY  CAQ  H11  single    0.970  0.020  1.090
 DWY  CAR  H12  single    0.970  0.020  1.090
 DWY  CAR  H13  single    0.970  0.020  1.090
 DWY  CAV  H15  single    0.970  0.020  1.090
 DWY  CAV  H16  single    0.970  0.020  1.090
 DWY  CAW  H17  single    0.930  0.020  1.080
 DWY  CAX  H18  single    0.930  0.020  1.080
 DWY  OBE  H19  single    0.850  0.020  0.980
 DWY  OBD  H20  single    0.850  0.020  0.980
 DWY  CAZ  H21  single    0.930  0.020  1.080
 DWY  CBA  H22  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
 DWY  H1   CAA  CAF  119.67  3.000
 DWY  H1   CAA  CAB  119.11  3.000
 DWY  CAF  CAA  CAB  121.22  3.000
 DWY  CAC  CAB  CLN  120.62  3.000
 DWY  CAC  CAB  CAA  119.96  3.000
 DWY  CLN  CAB  CAA  119.42  3.000
 DWY  CAD  CAC  CLM  119.69  3.000
 DWY  CAD  CAC  CAB  119.48  3.000
 DWY  CLM  CAC  CAB  120.83  3.000
 DWY  H2   CAD  CAE  119.90  3.000
 DWY  H2   CAD  CAC  119.65  3.000
 DWY  CAE  CAD  CAC  120.45  3.000
 DWY  H3   CAE  CAF  121.93  3.000
 DWY  H3   CAE  CAD  117.23  3.000
 DWY  CAF  CAE  CAD  120.84  3.000
 DWY  CAG  CAF  CAE  125.17  3.000
 DWY  CAG  CAF  CAA  116.79  3.000
 DWY  CAE  CAF  CAA  118.04  3.000
 DWY  H4   CAG  CAH  114.24  3.000
 DWY  H4   CAG  CAF  114.73  3.000
 DWY  CAH  CAG  CAF  131.03  3.000
 DWY  CAL  CAH  SAI  109.02  3.000
 DWY  CAL  CAH  CAG  121.72  3.000
 DWY  SAI  CAH  CAG  129.25  3.000
 DWY  CAJ  SAI  CAH   88.66  3.000
 DWY  NAK  CAL  OAO  124.64  3.000
 DWY  NAK  CAL  CAH  112.80  3.000
 DWY  OAO  CAL  CAH  122.55  3.000
 DWY  CAJ  NAK  CAL  113.06  3.000
 DWY  NAP  CAJ  NAK  124.22  3.000
 DWY  NAP  CAJ  SAI  119.33  3.000
 DWY  NAK  CAJ  SAI  116.45  3.000
 DWY  CAQ  NAP  CAU  113.47  3.000
 DWY  CAQ  NAP  CAJ  124.97  3.000
 DWY  CAU  NAP  CAJ  121.54  3.000
 DWY  H7   CAU  H6   108.52  3.000
 DWY  H7   CAU  CAT  110.72  3.000
 DWY  H6   CAU  CAT  110.03  3.000
 DWY  H7   CAU  NAP  109.50  3.000
 DWY  H6   CAU  NAP  108.12  3.000
 DWY  CAT  CAU  NAP  109.90  3.000
 DWY  H9   CAT  H8   107.34  3.000
 DWY  H9   CAT  NAS  112.19  3.000
 DWY  H8   CAT  NAS  109.30  3.000
 DWY  H9   CAT  CAU  109.29  3.000
 DWY  H8   CAT  CAU  108.10  3.000
 DWY  NAS  CAT  CAU  110.49  3.000
 DWY  H11  CAQ  H10  107.78  3.000
 DWY  H11  CAQ  CAR  110.23  3.000
 DWY  H10  CAQ  CAR  109.15  3.000
 DWY  H11  CAQ  NAP  108.48  3.000
 DWY  H10  CAQ  NAP  111.18  3.000
 DWY  CAR  CAQ  NAP  109.99  3.000
 DWY  H13  CAR  H12  107.35  3.000
 DWY  H13  CAR  NAS  109.74  3.000
 DWY  H12  CAR  NAS  111.85  3.000
 DWY  H13  CAR  CAQ  107.90  3.000
 DWY  H12  CAR  CAQ  109.20  3.000
 DWY  NAS  CAR  CAQ  110.66  3.000
 DWY  CAV  NAS  CAR  112.07  3.000
 DWY  CAV  NAS  CAT  111.90  3.000
 DWY  CAR  NAS  CAT  110.45  3.000
 DWY  H16  CAV  H15  106.33  3.000
 DWY  H16  CAV  CBB  109.53  3.000
 DWY  H15  CAV  CBB  108.72  3.000
 DWY  H16  CAV  NAS  112.03  3.000
 DWY  H15  CAV  NAS  107.58  3.000
 DWY  CBB  CAV  NAS  112.40  3.000
 DWY  CBA  CBB  CAW  118.50  3.000
 DWY  CBA  CBB  CAV  120.90  3.000
 DWY  CAW  CBB  CAV  120.58  3.000
 DWY  H17  CAW  CAX  120.02  3.000
 DWY  H17  CAW  CBB  119.43  3.000
 DWY  CAX  CAW  CBB  120.55  3.000
 DWY  H18  CAX  CAY  119.88  3.000
 DWY  H18  CAX  CAW  118.58  3.000
 DWY  CAY  CAX  CAW  121.54  3.000
 DWY  CAZ  CAY  BBC  121.30  3.000
 DWY  BBC  CAY  CAX  121.42  3.000
 DWY  CAZ  CAY  CAX  117.28  3.000
 DWY  OBD  BBC  OBE  124.44  3.000
 DWY  OBD  BBC  CAY  117.75  3.000
 DWY  OBE  BBC  CAY  117.81  3.000
 DWY  H19  OBE  BBC  115.66  3.000
 DWY  H20  OBD  BBC  115.80  3.000
 DWY  H21  CAZ  CBA  118.58  3.000
 DWY  H21  CAZ  CAY  120.03  3.000
 DWY  CBA  CAZ  CAY  121.39  3.000
 DWY  H22  CBA  CAZ  119.69  3.000
 DWY  H22  CBA  CBB  119.58  3.000
 DWY  CAZ  CBA  CBB  120.73  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
 DWY  CONST_01  CAD  CAC  CAB  CAA     0.00   0.0  0
 DWY  CONST_02  CAD  CAE  CAF  CAA     0.00   0.0  0
 DWY  CONST_03  CAE  CAF  CAA  CAB     0.00   0.0  0
 DWY  CONST_04  CAE  CAD  CAC  CAB     0.00   0.0  0
 DWY  CONST_05  CAF  CAA  CAB  CAC     0.00   0.0  0
 DWY  CONST_06  CAF  CAE  CAD  CAC     0.00   0.0  0
 DWY  CONST_07  CAY  CAX  CAW  CBB     0.00   0.0  0
 DWY  CONST_08  CAY  CAZ  CBA  CBB     0.00   0.0  0
 DWY  CONST_09  CAZ  CBA  CBB  CAW     0.00   0.0  0
 DWY  CONST_10  CAZ  CAY  CAX  CAW     0.00   0.0  0
 DWY  CONST_11  CBA  CBB  CAW  CAX     0.00   0.0  0
 DWY  CONST_12  CBA  CAZ  CAY  CAX     0.00   0.0  0
 DWY  CONST_13  CAL  NAK  CAJ  SAI     0.00   0.0  0
 DWY  CONST_14  CAU  NAP  CAJ  SAI   180.00   0.0  0
 DWY  CONST_15  CAQ  NAP  CAJ  SAI     0.00   0.0  0
 DWY  CONST_16  NAP  CAJ  NAK  CAL   180.00   0.0  0
 DWY  CONST_17  CAU  NAP  CAJ  NAK     0.00   0.0  0
 DWY  CONST_18  CAQ  NAP  CAJ  NAK   180.00   0.0  0
 DWY  CONST_19  CLM  CAC  CAB  CAA   180.00   0.0  0
 DWY  CONST_20  CAG  CAF  CAA  CAB   180.00   0.0  0
 DWY  CONST_21  CAF  CAA  CAB  CLN   180.00   0.0  0
 DWY  CONST_22  CAD  CAC  CAB  CLN   180.00   0.0  0
 DWY  CONST_23  CAE  CAD  CAC  CLM   180.00   0.0  0
 DWY  CONST_24  CAG  CAF  CAE  CAD   180.00   0.0  0
 DWY  CONST_25  CAX  CAW  CBB  CAV   180.00   0.0  0
 DWY  CONST_26  CAZ  CBA  CBB  CAV   180.00   0.0  0
 DWY  CONST_27  BBC  CAY  CAX  CAW   180.00   0.0  0
 DWY  CONST_28  CBA  CAZ  CAY  BBC   180.00   0.0  0
 DWY  CONST_29  H3   CAE  CAF  CAA   180.00   0.0  0
 DWY  CONST_30  H2   CAD  CAC  CAB   180.00   0.0  0
 DWY  CONST_31  H1   CAA  CAB  CAC   180.00   0.0  0
 DWY  CONST_32  H18  CAX  CAW  CBB   180.00   0.0  0
 DWY  CONST_33  H21  CAZ  CBA  CBB   180.00   0.0  0
 DWY  CONST_34  H22  CBA  CBB  CAW   180.00   0.0  0
 DWY  CONST_35  H17  CAW  CAX  CAY   180.00   0.0  0
 DWY  Var_01    CAT  CAU  NAP  CAJ   127.04  30.0  1
 DWY  Var_02    CAR  CAQ  NAP  CAJ  -127.32  30.0  1
 DWY  Var_03    NAS  CAT  CAU  NAP    55.98  30.0  1
 DWY  Var_04    NAS  CAR  CAQ  NAP   -55.61  30.0  1
 DWY  Var_05    CAR  NAS  CAT  CAU   -59.65  30.0  1
 DWY  Var_06    CAQ  CAR  NAS  CAT    59.45  30.0  1
 DWY  Var_07    CAH  CAG  CAF  CAA   174.90  30.0  2
 DWY  Var_08    SAI  CAH  CAG  CAF    -0.41  30.0  2
 DWY  Var_09    CBB  CAV  NAS  CAT  -167.51  30.0  3
 DWY  Var_10    CAW  CBB  CAV  NAS    46.79  30.0  2
 DWY  Var_11    OBE  BBC  CAY  CAX     0.59  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
 DWY  plan-1  CAG  0.020
 DWY  plan-1  CAH  0.020
 DWY  plan-1  SAI  0.020
 DWY  plan-1  CAL  0.020
 DWY  plan-1  OAO  0.020
 DWY  plan-1  NAK  0.020
 DWY  plan-1  CAJ  0.020
 DWY  plan-1  NAP  0.020
 DWY  plan-1  CAU  0.020
 DWY  plan-1  CAQ  0.020
 DWY  plan-2  CAA  0.020
 DWY  plan-2  CAB  0.020
 DWY  plan-2  CLN  0.020
 DWY  plan-2  CAC  0.020
 DWY  plan-2  CLM  0.020
 DWY  plan-2  CAD  0.020
 DWY  plan-2  CAE  0.020
 DWY  plan-2  CAF  0.020
 DWY  plan-2  CAG  0.020
 DWY  plan-2  H1   0.020
 DWY  plan-2  H2   0.020
 DWY  plan-2  H3   0.020
 DWY  plan-3  CAV  0.020
 DWY  plan-3  CBB  0.020
 DWY  plan-3  CAW  0.020
 DWY  plan-3  CAX  0.020
 DWY  plan-3  CAY  0.020
 DWY  plan-3  BBC  0.020
 DWY  plan-3  CAZ  0.020
 DWY  plan-3  CBA  0.020
 DWY  plan-3  H17  0.020
 DWY  plan-3  H18  0.020
 DWY  plan-3  H21  0.020
 DWY  plan-3  H22  0.020

