# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 07:36:35 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: [3-({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)c1cccc(CN2CCN(CC2)C3=NC(=O)C(/S3)=C/c4ccc(Cl)c(Cl)c4)c1
#
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
 DWX  DWX  '[3-({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_DWX
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
 DWX  OBD  O   OH1   0  -0.633  -7.2271  -0.6796   2.5605
 DWX  BBC  B   B     0   0.511  -7.2929  -1.5939   1.5526
 DWX  OBE  O   OH1   0  -0.632  -7.9291  -2.7728   1.7815
 DWX  CAZ  C   CR6   0  -0.081  -6.6749  -1.3535   0.1281
 DWX  CBA  C   CR16  0  -0.354  -5.8957  -0.2306  -0.1509
 DWX  CAY  C   CR16  0  -0.336  -6.8996  -2.2655  -0.9097
 DWX  CAX  C   CR16  0  -0.215  -6.3664  -2.0544  -2.1706
 DWX  CAW  C   CR16  0  -0.329  -5.5924  -0.9267  -2.4189
 DWX  CBB  C   CR6   0   0.107  -5.3524  -0.0008  -1.4122
 DWX  CAV  C   CH2   0  -0.330  -4.5385   1.2393  -1.6736
 DWX  NAS  N   NT    0  -0.423  -3.4950   1.4270  -0.6838
 DWX  CAT  C   CH2   0  -0.286  -2.8982   2.7450  -0.7698
 DWX  CAU  C   CH2   0  -0.328  -1.9017   2.9533   0.3559
 DWX  CAR  C   CH2   0  -0.273  -2.4766   0.4004  -0.7613
 DWX  CAQ  C   CH2   0  -0.337  -1.4734   0.5578   0.3670
 DWX  NAP  N   NT    0  -0.462  -0.9005   1.8938   0.3351
 DWX  CAJ  C   CR5   0   0.432   0.3866   2.1632   0.2709
 DWX  SAI  S   S2    0   0.096   1.5557   0.8238   0.2639
 DWX  NAK  N   N     0  -0.504   0.8826   3.3671   0.2223
 DWX  CAL  C   CR5   0   0.510   2.2408   3.3818   0.1692
 DWX  OAO  O   O     0  -0.439   2.9194   4.3871   0.1126
 DWX  CAH  C   CR5   0  -0.272   2.8402   1.9997   0.1843
 DWX  CAG  C   C1    0  -0.289   4.1619   1.8032   0.1161
 DWX  CAF  C   CR6   0   0.175   4.9447   0.5778   0.1047
 DWX  CAA  C   CR16  0  -0.283   4.4289  -0.6914   0.3743
 DWX  CAB  C   CR6   0   0.036   5.2449  -1.8083   0.3367
 DWX  CLN  CL  CL    0  -0.085   4.5678  -3.3518   0.6839
 DWX  CAC  C   CR6   0  -0.021   6.5960  -1.6840   0.0274
 DWX  CLM  CL  CL    0  -0.082   7.6151  -3.0648  -0.0296
 DWX  CAD  C   CR16  0  -0.202   7.1239  -0.4280  -0.2329
 DWX  CAE  C   CR16  0  -0.303   6.3083   0.6852  -0.1896
 DWX  H1   H   HOH1  0   0.485  -6.7903   0.1435   2.3279
 DWX  H2   H   HOH1  0   0.485  -8.3039  -2.8471   2.6652
 DWX  H3   H   HCR6  0   0.227  -5.6791   0.5005   0.6219
 DWX  H4   H   HCR6  0   0.252  -7.4990  -3.1497  -0.7330
 DWX  H5   H   HCR6  0   0.254  -6.5470  -2.7686  -2.9639
 DWX  H6   H   HCR6  0   0.253  -5.1705  -0.7696  -3.4049
 DWX  H7   H   HCH2  0   0.221  -4.1352   1.2068  -2.6992
 DWX  H8   H   HCH2  0   0.258  -5.1958   2.1126  -1.6299
 DWX  H10  H   HCH2  0   0.212  -2.3961   2.9139  -1.7371
 DWX  H11  H   HCH2  0   0.258  -3.6795   3.5015  -0.6746
 DWX  H12  H   HCH2  0   0.289  -1.4101   3.9166   0.2608
 DWX  H13  H   HCH2  0   0.265  -2.4135   2.9191   1.3212
 DWX  H14  H   HCH2  0   0.264  -2.9375  -0.5839  -0.6672
 DWX  H15  H   HCH2  0   0.213  -1.9410   0.4212  -1.7256
 DWX  H16  H   HCH2  0   0.273  -1.9638   0.4136   1.3326
 DWX  H17  H   HCH2  0   0.285  -0.7025  -0.2050   0.2723
 DWX  H18  H   H     0   0.282   4.7471   2.7144   0.0423
 DWX  H20  H   HCR6  0   0.281   3.3927  -0.8408   0.6414
 DWX  H21  H   HCR6  0   0.296   8.1744  -0.3242  -0.4662
 DWX  H22  H   HCR6  0   0.280   6.7369   1.6575  -0.3948

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
 DWX  OBD  BBC  single    1.362  0.020  1.362
 DWX  BBC  OBE  single    1.359  0.020  1.359
 DWX  CAZ  CBA  aromatic  1.395  0.020  1.395
 DWX  CAZ  CAY  aromatic  1.400  0.020  1.400
 DWX  CBA  CBB  aromatic  1.392  0.020  1.392
 DWX  CAY  CAX  aromatic  1.385  0.020  1.385
 DWX  CAX  CAW  aromatic  1.390  0.020  1.390
 DWX  CAW  CBB  aromatic  1.389  0.020  1.389
 DWX  CBB  CAV  single    1.506  0.020  1.506
 DWX  CAV  NAS  single    1.450  0.020  1.450
 DWX  NAS  CAT  single    1.449  0.020  1.449
 DWX  NAS  CAR  single    1.448  0.020  1.448
 DWX  CAT  CAU  single    1.518  0.020  1.518
 DWX  CAU  NAP  single    1.458  0.020  1.458
 DWX  CAR  CAQ  single    1.518  0.020  1.518
 DWX  CAQ  NAP  single    1.454  0.020  1.454
 DWX  NAP  CAJ  single    1.317  0.020  1.317
 DWX  CAJ  SAI  single    1.778  0.020  1.778
 DWX  CAJ  NAK  double    1.303  0.020  1.303
 DWX  SAI  CAH  single    1.743  0.020  1.743
 DWX  NAK  CAL  single    1.359  0.020  1.359
 DWX  CAL  OAO  double    1.214  0.020  1.214
 DWX  CAL  CAH  single    1.507  0.020  1.507
 DWX  CAH  CAG  double    1.338  0.020  1.338
 DWX  CAG  CAF  single    1.454  0.020  1.454
 DWX  CAF  CAA  aromatic  1.396  0.020  1.396
 DWX  CAF  CAE  aromatic  1.399  0.020  1.399
 DWX  CAA  CAB  aromatic  1.384  0.020  1.384
 DWX  CAB  CLN  single    1.721  0.020  1.721
 DWX  CAB  CAC  aromatic  1.392  0.020  1.392
 DWX  CAC  CLM  single    1.717  0.020  1.717
 DWX  CAC  CAD  aromatic  1.387  0.020  1.387
 DWX  CAD  CAE  aromatic  1.381  0.020  1.381
 DWX  CAZ  BBC  single    1.571  0.020  1.571
 DWX  OBD  H1   single    0.850  0.020  0.980
 DWX  OBE  H2   single    0.850  0.020  0.980
 DWX  CBA  H3   single    0.930  0.020  1.080
 DWX  CAY  H4   single    0.930  0.020  1.080
 DWX  CAX  H5   single    0.930  0.020  1.080
 DWX  CAW  H6   single    0.930  0.020  1.080
 DWX  CAV  H7   single    0.970  0.020  1.090
 DWX  CAV  H8   single    0.970  0.020  1.090
 DWX  CAT  H10  single    0.970  0.020  1.090
 DWX  CAT  H11  single    0.970  0.020  1.090
 DWX  CAU  H12  single    0.970  0.020  1.090
 DWX  CAU  H13  single    0.970  0.020  1.090
 DWX  CAR  H14  single    0.970  0.020  1.090
 DWX  CAR  H15  single    0.970  0.020  1.090
 DWX  CAQ  H16  single    0.970  0.020  1.090
 DWX  CAQ  H17  single    0.970  0.020  1.090
 DWX  CAG  H18  single    0.930  0.020  1.080
 DWX  CAA  H20  single    0.930  0.020  1.080
 DWX  CAD  H21  single    0.930  0.020  1.080
 DWX  CAE  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
 DWX  H1   OBD  BBC  114.71  3.000
 DWX  CAZ  BBC  OBE  118.01  3.000
 DWX  CAZ  BBC  OBD  123.30  3.000
 DWX  OBE  BBC  OBD  118.69  3.000
 DWX  H2   OBE  BBC  113.81  3.000
 DWX  CAY  CAZ  CBA  117.77  3.000
 DWX  CAY  CAZ  BBC  120.62  3.000
 DWX  CBA  CAZ  BBC  121.61  3.000
 DWX  H3   CBA  CBB  117.12  3.000
 DWX  H3   CBA  CAZ  120.74  3.000
 DWX  CBB  CBA  CAZ  122.14  3.000
 DWX  H4   CAY  CAX  119.09  3.000
 DWX  H4   CAY  CAZ  119.99  3.000
 DWX  CAX  CAY  CAZ  120.92  3.000
 DWX  H5   CAX  CAW  119.81  3.000
 DWX  H5   CAX  CAY  120.15  3.000
 DWX  CAW  CAX  CAY  120.03  3.000
 DWX  H6   CAW  CBB  119.71  3.000
 DWX  H6   CAW  CAX  119.79  3.000
 DWX  CBB  CAW  CAX  120.50  3.000
 DWX  CAV  CBB  CAW  121.10  3.000
 DWX  CAV  CBB  CBA  120.26  3.000
 DWX  CAW  CBB  CBA  118.64  3.000
 DWX  H8   CAV  H7   106.29  3.000
 DWX  H8   CAV  NAS  107.56  3.000
 DWX  H7   CAV  NAS  112.05  3.000
 DWX  H8   CAV  CBB  109.00  3.000
 DWX  H7   CAV  CBB  109.56  3.000
 DWX  NAS  CAV  CBB  112.14  3.000
 DWX  CAR  NAS  CAT  110.61  3.000
 DWX  CAR  NAS  CAV  112.19  3.000
 DWX  CAT  NAS  CAV  111.93  3.000
 DWX  H11  CAT  H10  107.23  3.000
 DWX  H11  CAT  CAU  108.07  3.000
 DWX  H10  CAT  CAU  109.30  3.000
 DWX  H11  CAT  NAS  109.28  3.000
 DWX  H10  CAT  NAS  112.26  3.000
 DWX  CAU  CAT  NAS  110.56  3.000
 DWX  H13  CAU  H12  108.49  3.000
 DWX  H13  CAU  NAP  108.15  3.000
 DWX  H12  CAU  NAP  109.43  3.000
 DWX  H13  CAU  CAT  110.07  3.000
 DWX  H12  CAU  CAT  110.74  3.000
 DWX  NAP  CAU  CAT  109.91  3.000
 DWX  H15  CAR  H14  107.31  3.000
 DWX  H15  CAR  CAQ  109.08  3.000
 DWX  H14  CAR  CAQ  107.98  3.000
 DWX  H15  CAR  NAS  112.01  3.000
 DWX  H14  CAR  NAS  109.75  3.000
 DWX  CAQ  CAR  NAS  110.57  3.000
 DWX  H17  CAQ  H16  107.59  3.000
 DWX  H17  CAQ  NAP  111.28  3.000
 DWX  H16  CAQ  NAP  108.52  3.000
 DWX  H17  CAQ  CAR  109.31  3.000
 DWX  H16  CAQ  CAR  110.28  3.000
 DWX  NAP  CAQ  CAR  109.84  3.000
 DWX  CAJ  NAP  CAQ  125.05  3.000
 DWX  CAJ  NAP  CAU  121.56  3.000
 DWX  CAQ  NAP  CAU  113.38  3.000
 DWX  NAK  CAJ  SAI  116.46  3.000
 DWX  NAK  CAJ  NAP  124.27  3.000
 DWX  SAI  CAJ  NAP  119.27  3.000
 DWX  CAH  SAI  CAJ   88.65  3.000
 DWX  CAL  NAK  CAJ  113.07  3.000
 DWX  CAH  CAL  OAO  122.52  3.000
 DWX  CAH  CAL  NAK  112.78  3.000
 DWX  OAO  CAL  NAK  124.70  3.000
 DWX  CAG  CAH  CAL  121.82  3.000
 DWX  CAG  CAH  SAI  129.13  3.000
 DWX  CAL  CAH  SAI  109.04  3.000
 DWX  H18  CAG  CAF  114.62  3.000
 DWX  H18  CAG  CAH  114.38  3.000
 DWX  CAF  CAG  CAH  130.99  3.000
 DWX  CAE  CAF  CAA  118.06  3.000
 DWX  CAE  CAF  CAG  117.49  3.000
 DWX  CAA  CAF  CAG  124.44  3.000
 DWX  H20  CAA  CAB  117.43  3.000
 DWX  H20  CAA  CAF  121.85  3.000
 DWX  CAB  CAA  CAF  120.70  3.000
 DWX  CAC  CAB  CLN  120.46  3.000
 DWX  CAC  CAB  CAA  120.43  3.000
 DWX  CLN  CAB  CAA  119.11  3.000
 DWX  CAD  CAC  CLM  119.74  3.000
 DWX  CAD  CAC  CAB  119.48  3.000
 DWX  CLM  CAC  CAB  120.78  3.000
 DWX  H21  CAD  CAE  120.22  3.000
 DWX  H21  CAD  CAC  119.82  3.000
 DWX  CAE  CAD  CAC  119.96  3.000
 DWX  H22  CAE  CAD  118.98  3.000
 DWX  H22  CAE  CAF  119.66  3.000
 DWX  CAD  CAE  CAF  121.36  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
 DWX  CONST_01  CAW  CBB  CBA  CAZ     0.00   0.0  0
 DWX  CONST_02  CAW  CAX  CAY  CAZ     0.00   0.0  0
 DWX  CONST_03  CAX  CAY  CAZ  CBA     0.00   0.0  0
 DWX  CONST_04  CAX  CAW  CBB  CBA     0.00   0.0  0
 DWX  CONST_05  CBB  CBA  CAZ  CAY     0.00   0.0  0
 DWX  CONST_06  CBB  CAW  CAX  CAY     0.00   0.0  0
 DWX  CONST_07  CAC  CAB  CAA  CAF     0.00   0.0  0
 DWX  CONST_08  CAC  CAD  CAE  CAF     0.00   0.0  0
 DWX  CONST_09  CAD  CAE  CAF  CAA     0.00   0.0  0
 DWX  CONST_10  CAD  CAC  CAB  CAA     0.00   0.0  0
 DWX  CONST_11  CAE  CAF  CAA  CAB     0.00   0.0  0
 DWX  CONST_12  CAE  CAD  CAC  CAB     0.00   0.0  0
 DWX  CONST_13  SAI  CAJ  NAP  CAU   180.00   0.0  0
 DWX  CONST_14  NAK  CAJ  NAP  CAU     0.00   0.0  0
 DWX  CONST_15  SAI  CAJ  NAP  CAQ     0.00   0.0  0
 DWX  CONST_16  NAK  CAJ  NAP  CAQ   180.00   0.0  0
 DWX  CONST_17  CAL  NAK  CAJ  NAP   180.00   0.0  0
 DWX  CONST_18  CAL  NAK  CAJ  SAI     0.00   0.0  0
 DWX  CONST_19  CBB  CBA  CAZ  BBC   180.00   0.0  0
 DWX  CONST_20  CAX  CAY  CAZ  BBC   180.00   0.0  0
 DWX  CONST_21  CAV  CBB  CBA  CAZ   180.00   0.0  0
 DWX  CONST_22  CAV  CBB  CAW  CAX   180.00   0.0  0
 DWX  CONST_23  CAB  CAA  CAF  CAG   180.00   0.0  0
 DWX  CONST_24  CAD  CAE  CAF  CAG   180.00   0.0  0
 DWX  CONST_25  CLN  CAB  CAA  CAF   180.00   0.0  0
 DWX  CONST_26  CLM  CAC  CAB  CAA   180.00   0.0  0
 DWX  CONST_27  CAD  CAC  CAB  CLN   180.00   0.0  0
 DWX  CONST_28  CAE  CAD  CAC  CLM   180.00   0.0  0
 DWX  CONST_29  H5   CAX  CAY  CAZ   180.00   0.0  0
 DWX  CONST_30  H4   CAY  CAZ  CBA   180.00   0.0  0
 DWX  CONST_31  H6   CAW  CBB  CBA   180.00   0.0  0
 DWX  CONST_32  H3   CBA  CAZ  CAY   180.00   0.0  0
 DWX  CONST_33  H21  CAD  CAE  CAF   180.00   0.0  0
 DWX  CONST_34  H22  CAE  CAF  CAA   180.00   0.0  0
 DWX  CONST_35  H20  CAA  CAB  CAC   180.00   0.0  0
 DWX  Var_01    NAP  CAU  CAT  NAS    55.64  30.0  1
 DWX  Var_02    NAP  CAQ  CAR  NAS   -56.01  30.0  1
 DWX  Var_03    CAQ  CAR  NAS  CAT    59.40  30.0  1
 DWX  Var_04    CAQ  NAP  CAU  CAT   -54.29  30.0  1
 DWX  Var_05    CAR  NAS  CAT  CAU   -59.23  30.0  1
 DWX  Var_06    CAR  CAQ  NAP  CAU    54.41  30.0  1
 DWX  Var_07    NAS  CAV  CBB  CBA    50.77  30.0  2
 DWX  Var_08    CAT  NAS  CAV  CBB  -168.09  30.0  3
 DWX  Var_09    CAF  CAG  CAH  SAI    -0.95  30.0  2
 DWX  Var_10    CAA  CAF  CAG  CAH   -10.37  30.0  2
 DWX  Var_11    CBA  CAZ  BBC  OBD     6.64  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
 DWX  plan-1  CAU  0.020
 DWX  plan-1  CAQ  0.020
 DWX  plan-1  NAP  0.020
 DWX  plan-1  CAJ  0.020
 DWX  plan-1  SAI  0.020
 DWX  plan-1  NAK  0.020
 DWX  plan-1  CAL  0.020
 DWX  plan-1  OAO  0.020
 DWX  plan-1  CAH  0.020
 DWX  plan-1  CAG  0.020
 DWX  plan-2  BBC  0.020
 DWX  plan-2  CAZ  0.020
 DWX  plan-2  CBA  0.020
 DWX  plan-2  CAY  0.020
 DWX  plan-2  CAX  0.020
 DWX  plan-2  CAW  0.020
 DWX  plan-2  CBB  0.020
 DWX  plan-2  CAV  0.020
 DWX  plan-2  H3   0.020
 DWX  plan-2  H4   0.020
 DWX  plan-2  H5   0.020
 DWX  plan-2  H6   0.020
 DWX  plan-3  CAG  0.020
 DWX  plan-3  CAF  0.020
 DWX  plan-3  CAA  0.020
 DWX  plan-3  CAB  0.020
 DWX  plan-3  CLN  0.020
 DWX  plan-3  CAC  0.020
 DWX  plan-3  CLM  0.020
 DWX  plan-3  CAD  0.020
 DWX  plan-3  CAE  0.020
 DWX  plan-3  H20  0.020
 DWX  plan-3  H21  0.020
 DWX  plan-3  H22  0.020

