# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 08:44:21 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: N-{(5R)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(/C[C@H]1SC(=S)N(N[S](=O)(=O)c2ccccc2)C1=O)=C\c3ccccc3
#
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
 5X  5X  N-{(5R)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}benzenesulfonamide  ligand  45  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5X
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
 5X  S19   S  S     0   1.388  -4.1144   0.0051   0.1309
 5X  O20   O  OS    0  -0.635  -5.3632   0.2454  -0.5627
 5X  O21   O  OS    0  -0.616  -4.0728  -0.6726   1.4077
 5X  N22   N  NC1   0  -0.549  -3.2554  -0.9796  -0.9507
 5X  C24   C  CR6   0  -0.218  -3.1958   1.5020   0.2799
 5X  C25   C  CR16  0  -0.210  -3.3899   2.5131  -0.6520
 5X  C26   C  CR16  0  -0.243  -2.6290   3.6654  -0.5501
 5X  C27   C  CR16  0  -0.229  -1.6850   3.7928   0.4622
 5X  C29   C  CR16  0  -0.237  -1.5044   2.7739   1.3869
 5X  C30   C  CR16  0  -0.249  -2.2650   1.6171   1.3045
 5X  C1    C  CH2   0  -0.505   1.1276   0.2821   0.1113
 5X  C2    C  C     0   0.139   2.5868   0.0162   0.3693
 5X  N1    N  NR5   0  -0.371  -1.9479  -1.2087  -0.6349
 5X  C9    C  CR5   0   0.051  -1.5783  -2.3559   0.0372
 5X  C14   C  CR15  0  -0.556   0.4241  -0.8377  -0.6678
 5X  C7    C  CR5   0   0.652  -0.9379  -0.3877  -1.1360
 5X  S1    S  S2    0   0.194   0.1334  -2.3628   0.2875
 5X  S2    S  S1    0  -0.160  -2.5631  -3.5426   0.5364
 5X  O1    O  O     0  -0.369  -1.1579   0.5433  -1.8571
 5X  C3    C  C1    0  -0.334   3.4914   0.7915  -0.2429
 5X  C4    C  CH3   0  -0.770   2.9165  -1.0808   1.3376
 5X  C5    C  CR6   0   0.104   4.9550   0.7225  -0.1508
 5X  C6    C  CR16  0  -0.314   5.6598  -0.4827  -0.1016
 5X  C8    C  CR16  0  -0.305   5.6850   1.9155  -0.1540
 5X  C10   C  CR16  0  -0.241   7.0684   1.9073  -0.0693
 5X  C11   C  CR16  0  -0.239   7.0456  -0.4924  -0.0226
 5X  C13   C  CR16  0  -0.268   7.7547   0.7010   0.0012
 5X  H22   H  HNC1  0   0.438  -3.3918  -0.7357  -1.9288
 5X  H25   H  HCR6  0   0.289  -4.1211   2.4133  -1.4424
 5X  H26   H  HCR6  0   0.277  -2.7740   4.4661  -1.2623
 5X  H27   H  HCR6  0   0.276  -1.0919   4.6948   0.5330
 5X  H29   H  HCR6  0   0.279  -0.7740   2.8770   2.1778
 5X  H30   H  HCR6  0   0.297  -2.1358   0.8316   2.0366
 5X  H11A  H  HCH2  0   0.273   0.5944   0.4532   1.0511
 5X  H12   H  HCH2  0   0.286   1.0311   1.1897  -0.4873
 5X  H14   H  HCR5  0   0.369   1.0088  -1.0979  -1.5542
 5X  H3    H  H     0   0.250   3.1164   1.6043  -0.8591
 5X  H41   H  HCH3  0   0.250   2.9391  -2.0643   0.8597
 5X  H42   H  HCH3  0   0.267   3.8903  -0.9359   1.8030
 5X  H43   H  HCH3  0   0.255   2.1703  -1.1299   2.1323
 5X  H6    H  HCR6  0   0.261   5.1259  -1.4224  -0.1543
 5X  H8    H  HCR6  0   0.252   5.1568   2.8598  -0.2176
 5X  H10   H  HCR6  0   0.256   7.6129   2.8428  -0.0628
 5X  H11   H  HCR6  0   0.257   7.5731  -1.4370   0.0102
 5X  H13   H  HCR6  0   0.257   8.8351   0.6916   0.0613

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
 5X  S19  O20   double    1.449  0.020  1.449
 5X  S19  O21   double    1.446  0.020  1.446
 5X  S19  N22   single    1.696  0.020  1.696
 5X  S19  C24   single    1.763  0.020  1.763
 5X  N22  N1    single    1.364  0.020  1.364
 5X  N22  H22   single    0.890  0.020  1.040
 5X  C24  C25   aromatic  1.389  0.020  1.389
 5X  C24  C30   aromatic  1.389  0.020  1.389
 5X  C25  C26   aromatic  1.385  0.020  1.385
 5X  C25  H25   single    0.930  0.020  1.080
 5X  C26  C27   aromatic  1.390  0.020  1.390
 5X  C26  H26   single    0.930  0.020  1.080
 5X  C27  C29   aromatic  1.388  0.020  1.388
 5X  C27  H27   single    0.930  0.020  1.080
 5X  C29  C30   aromatic  1.387  0.020  1.387
 5X  C29  H29   single    0.930  0.020  1.080
 5X  C30  H30   single    0.930  0.020  1.080
 5X  C1   C2    single    1.506  0.020  1.506
 5X  C1   C14   single    1.535  0.020  1.535
 5X  C1   H11A  single    0.970  0.020  1.090
 5X  C1   H12   single    0.970  0.020  1.090
 5X  C2   C3    double    1.340  0.020  1.340
 5X  C2   C4    single    1.500  0.020  1.500
 5X  N1   C9    single    1.380  0.020  1.380
 5X  N1   C7    single    1.395  0.020  1.395
 5X  C9   S1    single    1.730  0.020  1.730
 5X  C9   S2    double    1.621  0.020  1.621
 5X  C14  C7    single    1.509  0.020  1.509
 5X  C14  S1    single    1.823  0.020  1.823
 5X  C14  H14   single    0.970  0.020  1.090
 5X  C7   O1    double    1.198  0.020  1.198
 5X  C3   C5    single    1.468  0.020  1.468
 5X  C3   H3    single    0.930  0.020  1.080
 5X  C4   H41   single    0.970  0.020  1.090
 5X  C4   H42   single    0.970  0.020  1.090
 5X  C4   H43   single    0.970  0.020  1.090
 5X  C5   C6    aromatic  1.397  0.020  1.397
 5X  C5   C8    aromatic  1.399  0.020  1.399
 5X  C6   C11   aromatic  1.388  0.020  1.388
 5X  C6   H6    single    0.930  0.020  1.080
 5X  C8   C10   aromatic  1.386  0.020  1.386
 5X  C8   H8    single    0.930  0.020  1.080
 5X  C10  C13   aromatic  1.390  0.020  1.390
 5X  C10  H10   single    0.930  0.020  1.080
 5X  C11  C13   aromatic  1.388  0.020  1.388
 5X  C11  H11   single    0.930  0.020  1.080
 5X  C13  H13   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
 5X  C24   S19  N22   106.44  3.000
 5X  C24   S19  O21   107.96  3.000
 5X  N22   S19  O21   106.04  3.000
 5X  C24   S19  O20   110.42  3.000
 5X  N22   S19  O20   103.15  3.000
 5X  O21   S19  O20   121.69  3.000
 5X  H22   N22  N1    113.03  3.000
 5X  H22   N22  S19   113.95  3.000
 5X  N1    N22  S19   115.80  3.000
 5X  C30   C24  C25   121.89  3.000
 5X  C30   C24  S19   118.81  3.000
 5X  C25   C24  S19   119.26  3.000
 5X  H25   C25  C26   120.14  3.000
 5X  H25   C25  C24   121.19  3.000
 5X  C26   C25  C24   118.67  3.000
 5X  H26   C26  C27   120.19  3.000
 5X  H26   C26  C25   119.61  3.000
 5X  C27   C26  C25   120.21  3.000
 5X  H27   C27  C29   119.81  3.000
 5X  H27   C27  C26   119.77  3.000
 5X  C29   C27  C26   120.42  3.000
 5X  H29   C29  C30   119.56  3.000
 5X  H29   C29  C27   120.34  3.000
 5X  C30   C29  C27   120.09  3.000
 5X  H30   C30  C29   120.00  3.000
 5X  H30   C30  C24   121.28  3.000
 5X  C29   C30  C24   118.71  3.000
 5X  H12   C1   H11A  107.33  3.000
 5X  H12   C1   C14   106.72  3.000
 5X  H11A  C1   C14   109.07  3.000
 5X  H12   C1   C2    109.06  3.000
 5X  H11A  C1   C2    110.66  3.000
 5X  C14   C1   C2    113.73  3.000
 5X  C4    C2   C3    124.75  3.000
 5X  C4    C2   C1    116.93  3.000
 5X  C3    C2   C1    118.29  3.000
 5X  C7    N1   C9    118.06  3.000
 5X  C7    N1   N22   120.80  3.000
 5X  C9    N1   N22   120.59  3.000
 5X  S2    C9   S1    123.62  3.000
 5X  S2    C9   N1    126.58  3.000
 5X  S1    C9   N1    109.80  3.000
 5X  H14   C14  S1    108.12  3.000
 5X  H14   C14  C7    107.59  3.000
 5X  S1    C14  C7    105.56  3.000
 5X  H14   C14  C1    109.88  3.000
 5X  S1    C14  C1    114.67  3.000
 5X  C7    C14  C1    110.71  3.000
 5X  O1    C7   C14   125.76  3.000
 5X  O1    C7   N1    122.73  3.000
 5X  C14   C7   N1    111.51  3.000
 5X  C14   S1   C9     94.51  3.000
 5X  H3    C3   C5    114.50  3.000
 5X  H3    C3   C2    117.32  3.000
 5X  C5    C3   C2    128.12  3.000
 5X  H43   C4   H42   107.83  3.000
 5X  H43   C4   H41   106.97  3.000
 5X  H42   C4   H41   106.73  3.000
 5X  H43   C4   C2    110.65  3.000
 5X  H42   C4   C2    112.04  3.000
 5X  H41   C4   C2    112.34  3.000
 5X  C8    C5   C6    118.21  3.000
 5X  C8    C5   C3    118.69  3.000
 5X  C6    C5   C3    123.07  3.000
 5X  H6    C6   C11   119.30  3.000
 5X  H6    C6   C5    119.90  3.000
 5X  C11   C6   C5    120.77  3.000
 5X  H8    C8   C10   119.68  3.000
 5X  H8    C8   C5    119.27  3.000
 5X  C10   C8   C5    121.05  3.000
 5X  H10   C10  C13   120.10  3.000
 5X  H10   C10  C8    119.82  3.000
 5X  C13   C10  C8    120.08  3.000
 5X  H11   C11  C13   120.04  3.000
 5X  H11   C11  C6    119.63  3.000
 5X  C13   C11  C6    120.33  3.000
 5X  H13   C13  C11   120.23  3.000
 5X  H13   C13  C10   120.23  3.000
 5X  C11   C13  C10   119.54  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
 5X  CONST_01  C27  C26  C25  C24    0.00   0.0  0
 5X  CONST_02  C27  C29  C30  C24    0.00   0.0  0
 5X  CONST_03  C29  C30  C24  C25    0.00   0.0  0
 5X  CONST_04  C29  C27  C26  C25    0.00   0.0  0
 5X  CONST_05  C30  C24  C25  C26    0.00   0.0  0
 5X  CONST_06  C30  C29  C27  C26    0.00   0.0  0
 5X  CONST_07  C13  C11  C6   C5     0.00   0.0  0
 5X  CONST_08  C13  C10  C8   C5     0.00   0.0  0
 5X  CONST_09  C10  C8   C5   C6     0.00   0.0  0
 5X  CONST_10  C10  C13  C11  C6     0.00   0.0  0
 5X  CONST_11  C11  C6   C5   C8     0.00   0.0  0
 5X  CONST_12  C11  C13  C10  C8     0.00   0.0  0
 5X  CONST_13  C14  C7   N1   C9     0.00   0.0  0
 5X  CONST_14  C26  C25  C24  S19  180.00   0.0  0
 5X  CONST_15  C29  C30  C24  S19  180.00   0.0  0
 5X  CONST_16  C11  C6   C5   C3   180.00   0.0  0
 5X  CONST_17  C10  C8   C5   C3   180.00   0.0  0
 5X  CONST_18  C14  C7   N1   N22  180.00   0.0  0
 5X  CONST_19  O1   C7   N1   C9   180.00   0.0  0
 5X  CONST_20  H26  C26  C25  C24  180.00   0.0  0
 5X  CONST_21  H29  C29  C30  C24  180.00   0.0  0
 5X  CONST_22  H30  C30  C24  C25  180.00   0.0  0
 5X  CONST_23  H27  C27  C26  C25  180.00   0.0  0
 5X  CONST_24  H25  C25  C26  C27  180.00   0.0  0
 5X  CONST_25  H11  C11  C6   C5   180.00   0.0  0
 5X  CONST_26  H10  C10  C8   C5   180.00   0.0  0
 5X  CONST_27  H8   C8   C5   C6   180.00   0.0  0
 5X  CONST_28  H13  C13  C11  C6   180.00   0.0  0
 5X  CONST_29  H6   C6   C5   C8   180.00   0.0  0
 5X  CONST_30  O1   C7   N1   N22    0.00   0.0  0
 5X  CONST_31  C5   C3   C2   C1   180.00   0.0  0
 5X  CONST_32  C5   C3   C2   C4     0.00   0.0  0
 5X  CONST_33  H3   C3   C2   C1     0.00   0.0  0
 5X  Var_01    S1   C9   N1   C7     8.30  30.0  1
 5X  Var_02    S2   C9   S1   C14  175.22  30.0  1
 5X  Var_03    C9   N1   N22  S19   96.38  30.0  2
 5X  Var_04    C25  C24  S19  O20  -26.28  30.0  2
 5X  Var_05    N1   N22  S19  C24   54.65  30.0  3
 5X  Var_06    C6   C5   C3   C2    39.10  30.0  2
 5X  Var_07    C3   C2   C1   C14  112.54  30.0  3
 5X  Var_08    H41  C4   C2   C1    85.26  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 5X  chir_01  C14  C1  C7  S1  positiv

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
 5X  plan-1  S19  0.020
 5X  plan-1  C24  0.020
 5X  plan-1  C25  0.020
 5X  plan-1  C26  0.020
 5X  plan-1  C27  0.020
 5X  plan-1  C29  0.020
 5X  plan-1  C30  0.020
 5X  plan-1  H25  0.020
 5X  plan-1  H26  0.020
 5X  plan-1  H27  0.020
 5X  plan-1  H29  0.020
 5X  plan-1  H30  0.020
 5X  plan-2  C3   0.020
 5X  plan-2  C5   0.020
 5X  plan-2  C6   0.020
 5X  plan-2  C8   0.020
 5X  plan-2  C10  0.020
 5X  plan-2  C11  0.020
 5X  plan-2  C13  0.020
 5X  plan-2  H6   0.020
 5X  plan-2  H8   0.020
 5X  plan-2  H10  0.020
 5X  plan-2  H11  0.020
 5X  plan-2  H13  0.020
 5X  plan-3  N22  0.020
 5X  plan-3  N1   0.020
 5X  plan-3  C9   0.020
 5X  plan-3  C14  0.020
 5X  plan-3  C7   0.020
 5X  plan-3  O1   0.020
 5X  plan-4  C1   0.020
 5X  plan-4  C2   0.020
 5X  plan-4  C3   0.020
 5X  plan-4  C4   0.020
 5X  plan-4  C5   0.020
 5X  plan-4  H3   0.020

