# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 09:28:27 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: [2-({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)c1ccccc1CN2CCN(CC2)C3=NC(=O)C(/S3)=C/c4ccc(Cl)c(Cl)c4
#
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
 DWW  DWW  '[2-({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 OK
;

data_comp_DWW
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
 DWW  CBB  C   CR6   0   0.004   5.4694   1.1361  -1.2026
 DWW  CAV  C   CH2   0  -0.335   4.7061  -0.0579  -1.7091
 DWW  NAS  N   NT    0  -0.453   3.7840  -0.5251  -0.6873
 DWW  CAT  C   CH2   0  -0.285   3.3855  -1.9057  -0.8955
 DWW  CAU  C   CH2   0  -0.339   2.4791  -2.3833   0.2240
 DWW  CAR  C   CH2   0  -0.274   2.6284   0.3492  -0.5708
 DWW  CAQ  C   CH2   0  -0.350   1.7109  -0.1068   0.5489
 DWW  NAP  N   NT    0  -0.457   1.3306  -1.4935   0.3367
 DWW  CAJ  C   CR5   0   0.423   0.1046  -1.9166   0.1100
 DWW  SAI  S   S2    0   0.107  -1.2379  -0.7526   0.1567
 DWW  NAK  N   N     0  -0.503  -0.2073  -3.1562  -0.1454
 DWW  CAL  C   CR5   0   0.510  -1.5403  -3.3403  -0.3362
 DWW  OAO  O   O     0  -0.440  -2.0629  -4.4074  -0.5876
 DWW  CAH  C   CR5   0  -0.271  -2.3299  -2.0657  -0.1985
 DWW  CAG  C   C1    0  -0.283  -3.6627  -2.0413  -0.3041
 DWW  CAF  C   CR6   0   0.162  -4.5936  -0.9297  -0.1783
 DWW  CAA  C   CR16  0  -0.283  -4.2283   0.4106  -0.3123
 DWW  CAB  C   CR6   0   0.033  -5.1689   1.4154  -0.1650
 DWW  CLN  CL  CL    0  -0.085  -4.6800   3.0553  -0.3483
 DWW  CAC  C   CR6   0  -0.018  -6.4944   1.1020   0.1193
 DWW  CLM  CL  CL    0  -0.082  -7.6681   2.3414   0.3112
 DWW  CAD  C   CR16  0  -0.201  -6.8729  -0.2274   0.2391
 DWW  CAE  C   CR16  0  -0.300  -5.9345  -1.2285   0.0830
 DWW  H4   H   HCH2  0   0.234   4.1965   0.1748  -2.6555
 DWW  H5   H   HCH2  0   0.262   5.4066  -0.8695  -1.9242
 DWW  H7   H   HCH2  0   0.229   2.8732  -2.0444  -1.8601
 DWW  H8   H   HCH2  0   0.261   4.2780  -2.5330  -0.9074
 DWW  H9   H   HCH2  0   0.294   2.1375  -3.3959   0.0336
 DWW  H10  H   HCH2  0   0.268   3.0099  -2.3735   1.1789
 DWW  H11  H   HCH2  0   0.266   2.9641   1.3631  -0.3494
 DWW  H12  H   HCH2  0   0.228   2.0577   0.3872  -1.5119
 DWW  H13  H   HCH2  0   0.283   2.2187  -0.0346   1.5112
 DWW  H14  H   HCH2  0   0.287   0.8381   0.5426   0.5903
 DWW  H15  H   H     0   0.284  -4.1225  -3.0077  -0.4854
 DWW  H17  H   HCR6  0   0.280  -3.2193   0.6991  -0.5726
 DWW  H24  H   HCR6  0   0.296  -7.9035  -0.4751   0.4522
 DWW  H25  H   HCR6  0   0.279  -6.2459  -2.2607   0.1761
 DWW  C1   C   CR16  0  -0.296   5.7936   2.1996  -2.0343
 DWW  C2   C   CR16  0  -0.270   6.5087   3.2838  -1.5394
 DWW  C3   C   CR16  0  -0.248   6.8827   3.3107  -0.2036
 DWW  C4   C   CR16  0  -0.342   6.5434   2.2496   0.6291
 DWW  C5   C   CR6   0  -0.084   5.8435   1.1467   0.1445
 DWW  B1   B   B     0   0.545   5.4907  -0.0836   1.0682
 DWW  O1   O   OH1   0  -0.633   4.7546   0.1642   2.1981
 DWW  O2   O   OH1   0  -0.637   6.1884  -1.2442   0.8417
 DWW  H1   H   HCR6  0   0.244   5.4808   2.1872  -3.0723
 DWW  H2   H   HCR6  0   0.252   6.7615   4.1084  -2.1938
 DWW  H3   H   HCR6  0   0.248   7.4293   4.1577   0.1911
 DWW  H6   H   HCR6  0   0.244   6.8381   2.2866   1.6719
 DWW  H16  H   HOH1  0   0.472   4.6241  -0.5897   2.7816
 DWW  H18  H   HOH1  0   0.476   5.9905  -1.9738   1.4367

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
 DWW  CBB  CAV  single    1.505  0.020  1.505
 DWW  CAV  NAS  single    1.453  0.020  1.453
 DWW  NAS  CAT  single    1.452  0.020  1.452
 DWW  NAS  CAR  single    1.454  0.020  1.454
 DWW  CAT  CAU  single    1.518  0.020  1.518
 DWW  CAU  NAP  single    1.457  0.020  1.457
 DWW  CAR  CAQ  single    1.518  0.020  1.518
 DWW  CAQ  NAP  single    1.454  0.020  1.454
 DWW  NAP  CAJ  single    1.317  0.020  1.317
 DWW  CAJ  SAI  single    1.777  0.020  1.777
 DWW  CAJ  NAK  double    1.304  0.020  1.304
 DWW  SAI  CAH  single    1.744  0.020  1.744
 DWW  NAK  CAL  single    1.359  0.020  1.359
 DWW  CAL  OAO  double    1.214  0.020  1.214
 DWW  CAL  CAH  single    1.506  0.020  1.506
 DWW  CAH  CAG  double    1.337  0.020  1.337
 DWW  CAG  CAF  single    1.455  0.020  1.455
 DWW  CAF  CAA  aromatic  1.396  0.020  1.396
 DWW  CAF  CAE  aromatic  1.398  0.020  1.398
 DWW  CAA  CAB  aromatic  1.384  0.020  1.384
 DWW  CAB  CAC  aromatic  1.391  0.020  1.391
 DWW  CAC  CAD  aromatic  1.387  0.020  1.387
 DWW  CAD  CAE  aromatic  1.381  0.020  1.381
 DWW  CAB  CLN  single    1.721  0.020  1.721
 DWW  CAC  CLM  single    1.718  0.020  1.718
 DWW  CAV  H4   single    0.970  0.020  1.090
 DWW  CAV  H5   single    0.970  0.020  1.090
 DWW  CAT  H7   single    0.970  0.020  1.090
 DWW  CAT  H8   single    0.970  0.020  1.090
 DWW  CAU  H9   single    0.970  0.020  1.090
 DWW  CAU  H10  single    0.970  0.020  1.090
 DWW  CAR  H11  single    0.970  0.020  1.090
 DWW  CAR  H12  single    0.970  0.020  1.090
 DWW  CAQ  H13  single    0.970  0.020  1.090
 DWW  CAQ  H14  single    0.970  0.020  1.090
 DWW  CAG  H15  single    0.930  0.020  1.080
 DWW  CAA  H17  single    0.930  0.020  1.080
 DWW  CAD  H24  single    0.930  0.020  1.080
 DWW  CAE  H25  single    0.930  0.020  1.080
 DWW  CBB  C1   aromatic  1.388  0.020  1.388
 DWW  C1   C2   aromatic  1.390  0.020  1.390
 DWW  C2   C3   aromatic  1.387  0.020  1.387
 DWW  C3   C4   aromatic  1.391  0.020  1.391
 DWW  C4   C5   aromatic  1.393  0.020  1.393
 DWW  C5   CBB  aromatic  1.398  0.020  1.398
 DWW  C5   B1   single    1.578  0.020  1.578
 DWW  B1   O1   single    1.371  0.020  1.371
 DWW  B1   O2   single    1.373  0.020  1.373
 DWW  C1   H1   single    0.930  0.020  1.080
 DWW  C2   H2   single    0.930  0.020  1.080
 DWW  C3   H3   single    0.930  0.020  1.080
 DWW  C4   H6   single    0.930  0.020  1.080
 DWW  O1   H16  single    0.850  0.020  0.980
 DWW  O2   H18  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
 DWW  C5   CBB  C1   120.59  3.000
 DWW  C5   CBB  CAV  117.78  3.000
 DWW  C1   CBB  CAV  121.64  3.000
 DWW  H5   CAV  H4   106.53  3.000
 DWW  H5   CAV  NAS  107.82  3.000
 DWW  H4   CAV  NAS  112.27  3.000
 DWW  H5   CAV  CBB  109.28  3.000
 DWW  H4   CAV  CBB  110.90  3.000
 DWW  NAS  CAV  CBB  109.89  3.000
 DWW  CAR  NAS  CAT  111.42  3.000
 DWW  CAR  NAS  CAV  111.55  3.000
 DWW  CAT  NAS  CAV  112.27  3.000
 DWW  H8   CAT  H7   107.38  3.000
 DWW  H8   CAT  CAU  108.40  3.000
 DWW  H7   CAT  CAU  109.20  3.000
 DWW  H8   CAT  NAS  108.89  3.000
 DWW  H7   CAT  NAS  111.90  3.000
 DWW  CAU  CAT  NAS  110.94  3.000
 DWW  H10  CAU  H9   108.33  3.000
 DWW  H10  CAU  NAP  108.05  3.000
 DWW  H9   CAU  NAP  109.58  3.000
 DWW  H10  CAU  CAT  110.60  3.000
 DWW  H9   CAU  CAT  110.62  3.000
 DWW  NAP  CAU  CAT  109.61  3.000
 DWW  H12  CAR  H11  107.51  3.000
 DWW  H12  CAR  CAQ  109.12  3.000
 DWW  H11  CAR  CAQ  108.40  3.000
 DWW  H12  CAR  NAS  111.35  3.000
 DWW  H11  CAR  NAS  109.31  3.000
 DWW  CAQ  CAR  NAS  111.04  3.000
 DWW  H14  CAQ  H13  107.48  3.000
 DWW  H14  CAQ  NAP  111.40  3.000
 DWW  H13  CAQ  NAP  108.29  3.000
 DWW  H14  CAQ  CAR  109.48  3.000
 DWW  H13  CAQ  CAR  110.46  3.000
 DWW  NAP  CAQ  CAR  109.70  3.000
 DWW  CAJ  NAP  CAQ  125.12  3.000
 DWW  CAJ  NAP  CAU  121.63  3.000
 DWW  CAQ  NAP  CAU  112.81  3.000
 DWW  NAK  CAJ  SAI  116.56  3.000
 DWW  NAK  CAJ  NAP  124.20  3.000
 DWW  SAI  CAJ  NAP  119.23  3.000
 DWW  CAH  SAI  CAJ   88.54  3.000
 DWW  CAL  NAK  CAJ  113.02  3.000
 DWW  CAH  CAL  OAO  122.48  3.000
 DWW  CAH  CAL  NAK  112.76  3.000
 DWW  OAO  CAL  NAK  124.76  3.000
 DWW  CAG  CAH  CAL  122.07  3.000
 DWW  CAG  CAH  SAI  128.78  3.000
 DWW  CAL  CAH  SAI  109.12  3.000
 DWW  H15  CAG  CAF  115.06  3.000
 DWW  H15  CAG  CAH  114.78  3.000
 DWW  CAF  CAG  CAH  130.14  3.000
 DWW  CAE  CAF  CAA  118.30  3.000
 DWW  CAE  CAF  CAG  117.80  3.000
 DWW  CAA  CAF  CAG  123.90  3.000
 DWW  H17  CAA  CAB  117.78  3.000
 DWW  H17  CAA  CAF  121.57  3.000
 DWW  CAB  CAA  CAF  120.60  3.000
 DWW  CAC  CAB  CLN  120.47  3.000
 DWW  CLN  CAB  CAA  119.16  3.000
 DWW  CAC  CAB  CAA  120.37  3.000
 DWW  CAD  CAC  CLM  119.69  3.000
 DWW  CLM  CAC  CAB  120.74  3.000
 DWW  CAD  CAC  CAB  119.56  3.000
 DWW  H24  CAD  CAE  120.27  3.000
 DWW  H24  CAD  CAC  119.77  3.000
 DWW  CAE  CAD  CAC  119.96  3.000
 DWW  H25  CAE  CAD  119.09  3.000
 DWW  H25  CAE  CAF  119.72  3.000
 DWW  CAD  CAE  CAF  121.19  3.000
 DWW  H1   C1   C2   119.89  3.000
 DWW  H1   C1   CBB  119.83  3.000
 DWW  C2   C1   CBB  120.29  3.000
 DWW  H2   C2   C3   120.28  3.000
 DWW  H2   C2   C1   119.94  3.000
 DWW  C3   C2   C1   119.78  3.000
 DWW  H3   C3   C4   120.12  3.000
 DWW  H3   C3   C2   120.15  3.000
 DWW  C4   C3   C2   119.73  3.000
 DWW  H6   C4   C5   119.87  3.000
 DWW  H6   C4   C3   118.91  3.000
 DWW  C5   C4   C3   121.21  3.000
 DWW  B1   C5   C4   121.72  3.000
 DWW  B1   C5   CBB  119.88  3.000
 DWW  C4   C5   CBB  118.40  3.000
 DWW  O2   B1   O1   124.15  3.000
 DWW  O2   B1   C5   116.67  3.000
 DWW  O1   B1   C5   117.48  3.000
 DWW  H16  O1   B1   115.53  3.000
 DWW  H18  O2   B1   115.76  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
 DWW  CONST_01  C3   C2   C1   CBB     0.00   0.0  0
 DWW  CONST_02  C3   C4   C5   CBB     0.00   0.0  0
 DWW  CONST_03  CAC  CAB  CAA  CAF     0.00   0.0  0
 DWW  CONST_04  CAC  CAD  CAE  CAF     0.00   0.0  0
 DWW  CONST_05  CAD  CAE  CAF  CAA     0.00   0.0  0
 DWW  CONST_06  CAD  CAC  CAB  CAA     0.00   0.0  0
 DWW  CONST_07  CAE  CAF  CAA  CAB     0.00   0.0  0
 DWW  CONST_08  CAE  CAD  CAC  CAB     0.00   0.0  0
 DWW  CONST_09  C4   C5   CBB  C1      0.00   0.0  0
 DWW  CONST_10  C4   C3   C2   C1      0.00   0.0  0
 DWW  CONST_11  C5   CBB  C1   C2      0.00   0.0  0
 DWW  CONST_12  C5   C4   C3   C2      0.00   0.0  0
 DWW  CONST_13  SAI  CAJ  NAP  CAU   180.00   0.0  0
 DWW  CONST_14  NAK  CAJ  NAP  CAU     0.00   0.0  0
 DWW  CONST_15  SAI  CAJ  NAP  CAQ     0.00   0.0  0
 DWW  CONST_16  NAK  CAJ  NAP  CAQ   180.00   0.0  0
 DWW  CONST_17  CAL  NAK  CAJ  NAP   180.00   0.0  0
 DWW  CONST_18  CAL  NAK  CAJ  SAI     0.00   0.0  0
 DWW  CONST_19  C2   C1   CBB  CAV   180.00   0.0  0
 DWW  CONST_20  C4   C5   CBB  CAV   180.00   0.0  0
 DWW  CONST_21  CAB  CAA  CAF  CAG   180.00   0.0  0
 DWW  CONST_22  CAD  CAE  CAF  CAG   180.00   0.0  0
 DWW  CONST_23  CLN  CAB  CAA  CAF   180.00   0.0  0
 DWW  CONST_24  CLM  CAC  CAB  CAA   180.00   0.0  0
 DWW  CONST_25  CAD  CAC  CAB  CLN   180.00   0.0  0
 DWW  CONST_26  CAE  CAD  CAC  CLM   180.00   0.0  0
 DWW  CONST_27  B1   C5   CBB  C1    180.00   0.0  0
 DWW  CONST_28  B1   C5   C4   C3    180.00   0.0  0
 DWW  CONST_29  H2   C2   C1   CBB   180.00   0.0  0
 DWW  CONST_30  H6   C4   C5   CBB   180.00   0.0  0
 DWW  CONST_31  H24  CAD  CAE  CAF   180.00   0.0  0
 DWW  CONST_32  H25  CAE  CAF  CAA   180.00   0.0  0
 DWW  CONST_33  H17  CAA  CAB  CAC   180.00   0.0  0
 DWW  CONST_34  H3   C3   C2   C1    180.00   0.0  0
 DWW  CONST_35  H1   C1   C2   C3    180.00   0.0  0
 DWW  Var_01    NAP  CAU  CAT  NAS    55.74  30.0  1
 DWW  Var_02    NAP  CAQ  CAR  NAS   -55.43  30.0  1
 DWW  Var_03    CAQ  CAR  NAS  CAT    56.71  30.0  1
 DWW  Var_04    CAQ  NAP  CAU  CAT   -56.53  30.0  1
 DWW  Var_05    CAR  NAS  CAT  CAU   -56.87  30.0  1
 DWW  Var_06    CAR  CAQ  NAP  CAU    56.36  30.0  1
 DWW  Var_07    CAT  NAS  CAV  CBB  -159.10  30.0  3
 DWW  Var_08    C1   CBB  CAV  NAS  -142.72  30.0  2
 DWW  Var_09    CAF  CAG  CAH  SAI     1.06  30.0  2
 DWW  Var_10    CAA  CAF  CAG  CAH    20.23  30.0  2
 DWW  Var_11    O1   B1   C5   CBB  -123.26  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
 DWW  plan-1  CAU  0.020
 DWW  plan-1  CAQ  0.020
 DWW  plan-1  NAP  0.020
 DWW  plan-1  CAJ  0.020
 DWW  plan-1  SAI  0.020
 DWW  plan-1  NAK  0.020
 DWW  plan-1  CAL  0.020
 DWW  plan-1  OAO  0.020
 DWW  plan-1  CAH  0.020
 DWW  plan-1  CAG  0.020
 DWW  plan-2  CBB  0.020
 DWW  plan-2  CAV  0.020
 DWW  plan-2  C1   0.020
 DWW  plan-2  C2   0.020
 DWW  plan-2  C3   0.020
 DWW  plan-2  C4   0.020
 DWW  plan-2  C5   0.020
 DWW  plan-2  B1   0.020
 DWW  plan-2  H1   0.020
 DWW  plan-2  H2   0.020
 DWW  plan-2  H3   0.020
 DWW  plan-2  H6   0.020
 DWW  plan-3  CAG  0.020
 DWW  plan-3  CAF  0.020
 DWW  plan-3  CAA  0.020
 DWW  plan-3  CAB  0.020
 DWW  plan-3  CLN  0.020
 DWW  plan-3  CAC  0.020
 DWW  plan-3  CLM  0.020
 DWW  plan-3  CAD  0.020
 DWW  plan-3  CAE  0.020
 DWW  plan-3  H17  0.020
 DWW  plan-3  H24  0.020
 DWW  plan-3  H25  0.020

