# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 12:22:07 2022
#   Inital geometry file: a 143 line input string
#   Ligand name: {4-[(4-{(Z)-[3-(4-fluorobenzyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}phenoxy)methyl]phenyl}(trihydroxy)borate(1-)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[B-](O)(O)c1ccc(COc2ccc(cc2)/C=C/3SC(=O)N(Cc4ccc(F)cc4)C/3=O)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
 SWH  SWH  {4-[(4-{(Z)-[3-(4-fluorobenzyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}phenoxy)methyl]phenyl}(trihydroxy)borate(1-)  ligand  54  34  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SWH
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
 SWH  O1    O  O      0  -0.398    5.2715  -0.2171   2.5862
 SWH  C2    C  CR5    0   0.428    4.6613   0.2375   1.6580
 SWH  N3    N  NR5    0  -0.539    5.1853   1.0123   0.6548
 SWH  C4    C  CH2    0  -0.424    6.6110   1.3243   0.6352
 SWH  C5    C  CR6    0   0.118    7.4410   0.1514   0.1884
 SWH  C6    C  CR16   0  -0.274    7.4272  -0.2539  -1.1442
 SWH  C7    C  CR16   0  -0.397    8.1751  -1.3416  -1.5671
 SWH  C8    C  CR6    0   0.520    8.9439  -2.0151  -0.6362
 SWH  F9    F  F      0  -0.314    9.6721  -3.0689  -1.0379
 SWH  C10   C  CR16   0  -0.400    8.9894  -1.6370   0.6907
 SWH  C11   C  CR16   0  -0.274    8.2272  -0.5495   1.0954
 SWH  C12   C  CR5    0   0.673    4.3134   1.4397  -0.3285
 SWH  O13   O  O      0  -0.423    4.6482   2.1138  -1.2751
 SWH  S14   S  S2     0   0.106    2.9269  -0.0204   1.4052
 SWH  C15   C  CR5    0  -0.320    2.9457   0.9653  -0.0445
 SWH  C16   C  C1     0  -0.241    1.9073   1.3405  -0.8089
 SWH  C17   C  CR6    0   0.124    0.5023   1.0151  -0.6928
 SWH  C18   C  CR16   0  -0.276   -0.4195   1.8421  -1.3541
 SWH  C19   C  CR16   0  -0.335   -1.7755   1.6253  -1.2670
 SWH  C20   C  CR6    0   0.396   -2.2681   0.5454  -0.5251
 SWH  O21   O  O2     0  -0.457   -3.5976   0.4086  -0.4859
 SWH  C22   C  CH2    0  -0.282   -4.1601  -0.6931   0.2322
 SWH  C23   C  CR6    0   0.062   -5.6489  -0.5832   0.1475
 SWH  C24   C  CR16   0  -0.270   -6.3389  -1.0536  -0.9671
 SWH  C25   C  CR16   0  -0.347   -7.7189  -0.9280  -1.0462
 SWH  C26   C  CR6    0  -0.087   -8.4793  -0.3350  -0.0297
 SWH  B27   B  B     -1   0.420  -10.1231  -0.2741  -0.0929
 SWH  O28   O  OB     0  -0.742  -10.6978  -1.5739   0.3037
 SWH  O29   O  OB     0  -0.746  -10.6763   0.6628   0.8932
 SWH  C30   C  CR16   0  -0.358   -7.7612   0.1287   1.0766
 SWH  C31   C  CR16   0  -0.276   -6.3788   0.0153   1.1683
 SWH  C32   C  CR16   0  -0.363   -1.3660  -0.3114   0.1090
 SWH  C33   C  CR16   0  -0.297   -0.0057  -0.0698   0.0262
 SWH  OX0   O  OB     0  -0.750  -10.4621   0.0988  -1.4795
 SWH  H41C  H  HCH2   0   0.299    6.7393   2.1705  -0.0374
 SWH  H42C  H  HCH2   0   0.299    6.9039   1.6544   1.6308
 SWH  H6    H  HCR6   0   0.265    6.8291   0.2842  -1.8696
 SWH  H11   H  HCR6   0   0.266    8.2518  -0.2471   2.1342
 SWH  H7    H  HCR6   0   0.282    8.1640  -1.6555  -2.6024
 SWH  H10   H  HCR6   0   0.282    9.6050  -2.1788   1.3966
 SWH  H16   H  H      0   0.286    2.1573   2.0186  -1.6190
 SWH  H18   H  HCR6   0   0.268   -0.0574   2.6814  -1.9354
 SWH  H33   H  HCR6   0   0.261    0.6518  -0.7805   0.5086
 SWH  H19   H  HCR6   0   0.272   -2.4684   2.2848  -1.7736
 SWH  H32   H  HCR6   0   0.292   -1.7028  -1.1753   0.6644
 SWH  H221  H  HCH2   0   0.243   -3.8111  -1.6333  -0.2069
 SWH  H222  H  HCH2   0   0.244   -3.8303  -0.6651   1.2757
 SWH  H24   H  HCR6   0   0.235   -5.7922  -1.5282  -1.7754
 SWH  H31   H  HCR6   0   0.234   -5.8626   0.3909   2.0455
 SWH  H25   H  HCR6   0   0.224   -8.2155  -1.3043  -1.9339
 SWH  H30   H  HCR6   0   0.222   -8.2942   0.5942   1.8988
 SWH  H28   H  H      0   0.422  -10.3189  -2.2662  -0.2426
 SWH  H29   H  H      0   0.424  -10.2525   1.5175   0.7914
 SWH  HX0   H  H      0   0.424  -11.4192   0.1496  -1.5617

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
 SWH  O1   C2    double    1.200  0.020  1.200
 SWH  C2   N3    single    1.372  0.020  1.372
 SWH  C2   S14   single    1.772  0.020  1.772
 SWH  N3   C4    single    1.460  0.020  1.460
 SWH  N3   C12   single    1.382  0.020  1.382
 SWH  C4   C5    single    1.505  0.020  1.505
 SWH  C5   C6    aromatic  1.393  0.020  1.393
 SWH  C5   C11   aromatic  1.390  0.020  1.390
 SWH  C6   C7    aromatic  1.386  0.020  1.386
 SWH  C7   C8    aromatic  1.382  0.020  1.382
 SWH  C8   F9    single    1.342  0.020  1.342
 SWH  C8   C10   aromatic  1.380  0.020  1.380
 SWH  C10  C11   aromatic  1.388  0.020  1.388
 SWH  C12  O13   double    1.209  0.020  1.209
 SWH  C12  C15   single    1.475  0.020  1.475
 SWH  S14  C15   single    1.753  0.020  1.753
 SWH  C15  C16   double    1.343  0.020  1.343
 SWH  C16  C17   single    1.447  0.020  1.447
 SWH  C17  C18   aromatic  1.404  0.020  1.404
 SWH  C17  C33   aromatic  1.397  0.020  1.397
 SWH  C18  C19   aromatic  1.376  0.020  1.376
 SWH  C19  C20   aromatic  1.400  0.020  1.400
 SWH  C20  O21   single    1.337  0.020  1.337
 SWH  C20  C32   aromatic  1.396  0.020  1.396
 SWH  O21  C22   single    1.430  0.020  1.430
 SWH  C22  C23   single    1.495  0.020  1.495
 SWH  C23  C24   aromatic  1.393  0.020  1.393
 SWH  C23  C31   aromatic  1.390  0.020  1.390
 SWH  C24  C25   aromatic  1.388  0.020  1.388
 SWH  C25  C26   aromatic  1.401  0.020  1.401
 SWH  C26  B27   single    1.646  0.020  1.646
 SWH  C26  C30   aromatic  1.398  0.020  1.398
 SWH  B27  O28   single    1.475  0.020  1.475
 SWH  B27  O29   single    1.468  0.020  1.468
 SWH  B27  OX0   single    1.475  0.020  1.475
 SWH  C30  C31   aromatic  1.390  0.020  1.390
 SWH  C32  C33   aromatic  1.384  0.020  1.384
 SWH  C4   H41C  single    0.970  0.020  1.090
 SWH  C4   H42C  single    0.970  0.020  1.090
 SWH  C6   H6    single    0.930  0.020  1.080
 SWH  C11  H11   single    0.930  0.020  1.080
 SWH  C7   H7    single    0.930  0.020  1.080
 SWH  C10  H10   single    0.930  0.020  1.080
 SWH  C16  H16   single    0.930  0.020  1.080
 SWH  C18  H18   single    0.930  0.020  1.080
 SWH  C33  H33   single    0.930  0.020  1.080
 SWH  C19  H19   single    0.930  0.020  1.080
 SWH  C32  H32   single    0.930  0.020  1.080
 SWH  C22  H221  single    0.970  0.020  1.090
 SWH  C22  H222  single    0.970  0.020  1.090
 SWH  C24  H24   single    0.930  0.020  1.080
 SWH  C31  H31   single    0.930  0.020  1.080
 SWH  C25  H25   single    0.930  0.020  1.080
 SWH  C30  H30   single    0.930  0.020  1.080
 SWH  O28  H28   single    0.850  0.020  0.980
 SWH  O29  H29   single    0.850  0.020  0.980
 SWH  OX0  HX0   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
 SWH  S14   C2   N3    110.60  3.000
 SWH  S14   C2   O1    123.57  3.000
 SWH  N3    C2   O1    125.83  3.000
 SWH  C12   N3   C4    122.72  3.000
 SWH  C12   N3   C2    117.01  3.000
 SWH  C4    N3   C2    120.25  3.000
 SWH  H42C  C4   H41C  107.31  3.000
 SWH  H42C  C4   C5    111.06  3.000
 SWH  H41C  C4   C5    110.95  3.000
 SWH  H42C  C4   N3    108.37  3.000
 SWH  H41C  C4   N3    106.83  3.000
 SWH  C5    C4   N3    112.09  3.000
 SWH  C11   C5   C6    118.89  3.000
 SWH  C11   C5   C4    120.75  3.000
 SWH  C6    C5   C4    120.36  3.000
 SWH  H6    C6   C7    118.91  3.000
 SWH  H6    C6   C5    120.10  3.000
 SWH  C7    C6   C5    120.99  3.000
 SWH  H7    C7   C8    120.58  3.000
 SWH  H7    C7   C6    120.94  3.000
 SWH  C8    C7   C6    118.48  3.000
 SWH  C10   C8   F9    118.99  3.000
 SWH  C10   C8   C7    122.15  3.000
 SWH  F9    C8   C7    118.86  3.000
 SWH  H10   C10  C11   120.95  3.000
 SWH  H10   C10  C8    120.58  3.000
 SWH  C11   C10  C8    118.47  3.000
 SWH  H11   C11  C10   119.10  3.000
 SWH  H11   C11  C5    119.89  3.000
 SWH  C10   C11  C5    121.02  3.000
 SWH  C15   C12  O13   125.92  3.000
 SWH  C15   C12  N3    110.39  3.000
 SWH  O13   C12  N3    123.69  3.000
 SWH  C15   S14  C2     91.47  3.000
 SWH  C16   C15  S14   128.28  3.000
 SWH  C16   C15  C12   121.16  3.000
 SWH  S14   C15  C12   110.49  3.000
 SWH  H16   C16  C17   115.09  3.000
 SWH  H16   C16  C15   114.91  3.000
 SWH  C17   C16  C15   129.97  3.000
 SWH  C33   C17  C18   117.46  3.000
 SWH  C33   C17  C16   124.69  3.000
 SWH  C18   C17  C16   117.86  3.000
 SWH  H18   C18  C19   119.04  3.000
 SWH  H18   C18  C17   119.32  3.000
 SWH  C19   C18  C17   121.63  3.000
 SWH  H19   C19  C20   119.53  3.000
 SWH  H19   C19  C18   120.34  3.000
 SWH  C20   C19  C18   120.13  3.000
 SWH  C32   C20  O21   124.49  3.000
 SWH  C32   C20  C19   119.13  3.000
 SWH  O21   C20  C19   116.38  3.000
 SWH  C22   O21  C20   118.98  3.000
 SWH  H222  C22  H221  107.96  3.000
 SWH  H222  C22  C23   110.61  3.000
 SWH  H221  C22  C23   110.97  3.000
 SWH  H222  C22  O21   109.90  3.000
 SWH  H221  C22  O21   109.56  3.000
 SWH  C23   C22  O21   107.85  3.000
 SWH  C31   C23  C24   118.22  3.000
 SWH  C31   C23  C22   120.85  3.000
 SWH  C24   C23  C22   120.92  3.000
 SWH  H24   C24  C25   119.87  3.000
 SWH  H24   C24  C23   119.62  3.000
 SWH  C25   C24  C23   120.51  3.000
 SWH  H25   C25  C26   119.48  3.000
 SWH  H25   C25  C24   118.07  3.000
 SWH  C26   C25  C24   122.45  3.000
 SWH  C30   C26  B27   122.08  3.000
 SWH  C30   C26  C25   115.83  3.000
 SWH  B27   C26  C25   121.99  3.000
 SWH  OX0   B27  O29   112.54  3.000
 SWH  OX0   B27  O28   112.69  3.000
 SWH  O29   B27  O28   103.58  3.000
 SWH  OX0   B27  C26   105.96  3.000
 SWH  O29   B27  C26   111.96  3.000
 SWH  O28   B27  C26   110.24  3.000
 SWH  H28   O28  B27   109.19  3.000
 SWH  H29   O29  B27   109.31  3.000
 SWH  H30   C30  C31   118.27  3.000
 SWH  H30   C30  C26   119.32  3.000
 SWH  C31   C30  C26   122.41  3.000
 SWH  H31   C31  C30   119.88  3.000
 SWH  H31   C31  C23   119.53  3.000
 SWH  C30   C31  C23   120.58  3.000
 SWH  H32   C32  C33   118.46  3.000
 SWH  H32   C32  C20   121.49  3.000
 SWH  C33   C32  C20   120.04  3.000
 SWH  H33   C33  C32   117.13  3.000
 SWH  H33   C33  C17   121.24  3.000
 SWH  C32   C33  C17   121.58  3.000
 SWH  HX0   OX0  B27   108.80  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
 SWH  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 SWH  CONST_02  C8   C10  C11  C5      0.00   0.0  0
 SWH  CONST_03  C10  C11  C5   C6      0.00   0.0  0
 SWH  CONST_04  C10  C8   C7   C6      0.00   0.0  0
 SWH  CONST_05  C11  C5   C6   C7      0.00   0.0  0
 SWH  CONST_06  C11  C10  C8   C7      0.00   0.0  0
 SWH  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 SWH  CONST_08  C20  C32  C33  C17     0.00   0.0  0
 SWH  CONST_09  C32  C33  C17  C18     0.00   0.0  0
 SWH  CONST_10  C32  C20  C19  C18     0.00   0.0  0
 SWH  CONST_11  C33  C17  C18  C19     0.00   0.0  0
 SWH  CONST_12  C33  C32  C20  C19     0.00   0.0  0
 SWH  CONST_13  C26  C25  C24  C23     0.00   0.0  0
 SWH  CONST_14  C26  C30  C31  C23     0.00   0.0  0
 SWH  CONST_15  C30  C31  C23  C24     0.00   0.0  0
 SWH  CONST_16  C30  C26  C25  C24     0.00   0.0  0
 SWH  CONST_17  C31  C23  C24  C25     0.00   0.0  0
 SWH  CONST_18  C31  C30  C26  C25     0.00   0.0  0
 SWH  CONST_19  C15  C12  N3   C2      0.00   0.0  0
 SWH  CONST_20  C7   C6   C5   C4    180.00   0.0  0
 SWH  CONST_21  C10  C11  C5   C4    180.00   0.0  0
 SWH  CONST_22  F9   C8   C7   C6    180.00   0.0  0
 SWH  CONST_23  C11  C10  C8   F9    180.00   0.0  0
 SWH  CONST_24  C19  C18  C17  C16   180.00   0.0  0
 SWH  CONST_25  C32  C33  C17  C16   180.00   0.0  0
 SWH  CONST_26  O21  C20  C19  C18   180.00   0.0  0
 SWH  CONST_27  C33  C32  C20  O21   180.00   0.0  0
 SWH  CONST_28  C25  C24  C23  C22   180.00   0.0  0
 SWH  CONST_29  C30  C31  C23  C22   180.00   0.0  0
 SWH  CONST_30  B27  C26  C25  C24   180.00   0.0  0
 SWH  CONST_31  C31  C30  C26  B27   180.00   0.0  0
 SWH  CONST_32  O13  C12  N3   C2    180.00   0.0  0
 SWH  CONST_33  C15  C12  N3   C4    180.00   0.0  0
 SWH  CONST_34  H7   C7   C6   C5    180.00   0.0  0
 SWH  CONST_35  H10  C10  C11  C5    180.00   0.0  0
 SWH  CONST_36  H11  C11  C5   C6    180.00   0.0  0
 SWH  CONST_37  H6   C6   C7   C8    180.00   0.0  0
 SWH  CONST_38  H19  C19  C18  C17   180.00   0.0  0
 SWH  CONST_39  H32  C32  C33  C17   180.00   0.0  0
 SWH  CONST_40  H33  C33  C17  C18   180.00   0.0  0
 SWH  CONST_41  H18  C18  C19  C20   180.00   0.0  0
 SWH  CONST_42  H25  C25  C24  C23   180.00   0.0  0
 SWH  CONST_43  H30  C30  C31  C23   180.00   0.0  0
 SWH  CONST_44  H31  C31  C23  C24   180.00   0.0  0
 SWH  CONST_45  H24  C24  C25  C26   180.00   0.0  0
 SWH  CONST_46  O13  C12  N3   C4      0.00   0.0  0
 SWH  Var_01    C17  C16  C15  C12  -178.77   0.0  2
 SWH  Var_02    C5   C4   N3   C2     75.39  30.0  3
 SWH  Var_03    C6   C5   C4   N3     71.84  30.0  2
 SWH  Var_04    C18  C17  C16  C15   160.90  30.0  2
 SWH  Var_05    C23  C22  O21  C20   178.39  30.0  3
 SWH  Var_06    C24  C23  C22  O21    82.67  30.0  2
 SWH  Var_07    C32  C20  O21  C22    -0.94  30.0  2
 SWH  Var_08    O28  B27  C26  C25    79.15  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
 SWH  plan-1  O1   0.020
 SWH  plan-1  C2   0.020
 SWH  plan-1  N3   0.020
 SWH  plan-1  C4   0.020
 SWH  plan-1  C12  0.020
 SWH  plan-1  O13  0.020
 SWH  plan-1  S14  0.020
 SWH  plan-1  C15  0.020
 SWH  plan-1  C16  0.020
 SWH  plan-1  C17  0.020
 SWH  plan-1  H16  0.020
 SWH  plan-2  C4   0.020
 SWH  plan-2  C5   0.020
 SWH  plan-2  C6   0.020
 SWH  plan-2  C7   0.020
 SWH  plan-2  C8   0.020
 SWH  plan-2  F9   0.020
 SWH  plan-2  C10  0.020
 SWH  plan-2  C11  0.020
 SWH  plan-2  H6   0.020
 SWH  plan-2  H11  0.020
 SWH  plan-2  H7   0.020
 SWH  plan-2  H10  0.020
 SWH  plan-3  C16  0.020
 SWH  plan-3  C17  0.020
 SWH  plan-3  C18  0.020
 SWH  plan-3  C19  0.020
 SWH  plan-3  C20  0.020
 SWH  plan-3  O21  0.020
 SWH  plan-3  C32  0.020
 SWH  plan-3  C33  0.020
 SWH  plan-3  H18  0.020
 SWH  plan-3  H33  0.020
 SWH  plan-3  H19  0.020
 SWH  plan-3  H32  0.020
 SWH  plan-4  C22  0.020
 SWH  plan-4  C23  0.020
 SWH  plan-4  C24  0.020
 SWH  plan-4  C25  0.020
 SWH  plan-4  C26  0.020
 SWH  plan-4  B27  0.020
 SWH  plan-4  C30  0.020
 SWH  plan-4  C31  0.020
 SWH  plan-4  H24  0.020
 SWH  plan-4  H31  0.020
 SWH  plan-4  H25  0.020
 SWH  plan-4  H30  0.020

