# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 09:11:15 2021
#   Inital geometry file: a 111 line input string
#   Ligand name: N-[4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}pyridin-3-yl)phenyl]methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Nc1ccc(cc1)c2cncc(/C=C/3SC(=N)NC/3=O)c2
#
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
 UHJ  UHJ  N-[4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}pyridin-3-yl)phenyl]methanesulfonamide  ligand  39  25  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UHJ
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
 UHJ  C01   C  CH3   0  -0.796  13.9110  -11.3461   -6.6934
 UHJ  C06   C  CR6   0   0.262  14.8069   -8.2365   -7.2540
 UHJ  C07   C  CR16  0  -0.264  13.9368   -8.0856   -8.3286
 UHJ  C08   C  CR16  0  -0.305  13.0795   -6.9998   -8.3827
 UHJ  C09   C  CR6   0   0.087  13.0572   -6.0560   -7.3562
 UHJ  C10   C  CR16  0  -0.309  13.9347   -6.2198   -6.2843
 UHJ  C11   C  CR16  0  -0.236  14.8094   -7.2915   -6.2338
 UHJ  C12   C  CR6   0   0.027  12.1316   -4.9113   -7.4050
 UHJ  C13   C  CR16  0  -0.272  10.8373   -5.0436   -7.8925
 UHJ  C14   C  CR6   0   0.077   9.9858   -3.9404   -7.9191
 UHJ  C15   C  C1    0  -0.264   8.6197   -3.9483   -8.4106
 UHJ  C16   C  CR5   0  -0.298   8.0165   -4.8208   -9.2262
 UHJ  C18   C  CR5   0   0.302   7.1758   -6.5503  -10.8840
 UHJ  C21   C  CR5   0   0.637   6.5985   -4.6299   -9.6374
 UHJ  C23   C  CR16  0  -0.085  10.4875   -2.7385   -7.4093
 UHJ  C25   C  CR16  0  -0.099  12.5191   -3.6484   -6.9556
 UHJ  N05   N  NC1   0  -0.818  15.7098   -9.3285   -7.2089
 UHJ  N19   N  N     0  -0.590   6.9367   -7.4730  -11.7014
 UHJ  N20   N  NR15  0  -0.667   6.2462   -5.6020  -10.5245
 UHJ  N24   N  N     0  -0.390  11.7176   -2.5928   -6.9500
 UHJ  O03   O  OS    0  -0.662  16.5170  -11.5190   -6.3491
 UHJ  O04   O  OS    0  -0.653  15.1963  -10.0021   -4.8409
 UHJ  O22   O  O     0  -0.421   5.8681   -3.7467   -9.2515
 UHJ  S02   S  S     0   1.317  15.4226  -10.5845   -6.1518
 UHJ  S17   S  S2    0   0.116   8.6896   -6.2365  -10.0062
 UHJ  H013  H  HCH3  0   0.312  13.6839  -12.1627   -6.0100
 UHJ  H011  H  HCH3  0   0.293  13.1066  -10.6142   -6.6715
 UHJ  H012  H  HCH3  0   0.297  14.0464  -11.7308   -7.7015
 UHJ  H071  H  HCR6  0   0.277  13.9337   -8.8132   -9.1307
 UHJ  H081  H  HCR6  0   0.261  12.4324   -6.8867   -9.2434
 UHJ  H101  H  HCR6  0   0.265  13.9322   -5.5102   -5.4670
 UHJ  H111  H  HCR6  0   0.272  15.4992   -7.3855   -5.4076
 UHJ  H131  H  HCR6  0   0.266  10.4907   -6.0244   -8.1917
 UHJ  H151  H  H     0   0.288   8.0088   -3.1093   -8.0926
 UHJ  H231  H  HCR6  0   0.277   9.8506   -1.8598   -7.3850
 UHJ  H251  H  HCR6  0   0.272  13.5275   -3.4869   -6.5897
 UHJ  H051  H  HNC1  0   0.422  16.0006   -9.6713   -8.1194
 UHJ  H191  H  H     0   0.367   7.7299   -8.0828  -11.8588
 UHJ  H201  H  HNR5  0   0.434   5.3190   -5.6342  -10.9282

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
 UHJ  N19  C18   double    1.256  0.020  1.256
 UHJ  C18  N20   single    1.376  0.020  1.376
 UHJ  C18  S17   single    1.778  0.020  1.778
 UHJ  N20  C21   single    1.362  0.020  1.362
 UHJ  S17  C16   single    1.751  0.020  1.751
 UHJ  C21  O22   double    1.209  0.020  1.209
 UHJ  C21  C16   single    1.489  0.020  1.489
 UHJ  C16  C15   double    1.338  0.020  1.338
 UHJ  C07  C08   aromatic  1.385  0.020  1.385
 UHJ  C07  C06   aromatic  1.391  0.020  1.391
 UHJ  C15  C14   single    1.452  0.020  1.452
 UHJ  C08  C09   aromatic  1.395  0.020  1.395
 UHJ  C14  C13   aromatic  1.394  0.020  1.394
 UHJ  C14  C23   aromatic  1.399  0.020  1.399
 UHJ  C13  C12   aromatic  1.389  0.020  1.389
 UHJ  N05  C06   single    1.418  0.020  1.418
 UHJ  N05  S02   single    1.667  0.020  1.667
 UHJ  C06  C11   aromatic  1.391  0.020  1.391
 UHJ  O03  S02   double    1.452  0.020  1.452
 UHJ  C23  N24   aromatic  1.321  0.020  1.321
 UHJ  C12  C09   single    1.473  0.020  1.473
 UHJ  C12  C25   aromatic  1.395  0.020  1.395
 UHJ  C09  C10   aromatic  1.395  0.020  1.395
 UHJ  N24  C25   aromatic  1.325  0.020  1.325
 UHJ  O04  S02   double    1.452  0.020  1.452
 UHJ  S02  C01   single    1.777  0.020  1.777
 UHJ  C11  C10   aromatic  1.384  0.020  1.384
 UHJ  C01  H013  single    0.970  0.020  1.090
 UHJ  C01  H011  single    0.970  0.020  1.090
 UHJ  C01  H012  single    0.970  0.020  1.090
 UHJ  C07  H071  single    0.930  0.020  1.080
 UHJ  C08  H081  single    0.930  0.020  1.080
 UHJ  C10  H101  single    0.930  0.020  1.080
 UHJ  C11  H111  single    0.930  0.020  1.080
 UHJ  C13  H131  single    0.930  0.020  1.080
 UHJ  C15  H151  single    0.930  0.020  1.080
 UHJ  C23  H231  single    0.930  0.020  1.080
 UHJ  C25  H251  single    0.930  0.020  1.080
 UHJ  N05  H051  single    0.890  0.020  1.040
 UHJ  N19  H191  single    0.890  0.020  1.040
 UHJ  N20  H201  single    0.860  0.020  1.020

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
 UHJ  H012  C01  H011  110.41  3.000
 UHJ  H012  C01  H013  110.03  3.000
 UHJ  H011  C01  H013  109.74  3.000
 UHJ  H012  C01  S02   109.16  3.000
 UHJ  H011  C01  S02   109.54  3.000
 UHJ  H013  C01  S02   107.91  3.000
 UHJ  N05   C06  C11   119.93  3.000
 UHJ  C11   C06  C07   119.61  3.000
 UHJ  N05   C06  C07   120.44  3.000
 UHJ  H071  C07  C08   119.75  3.000
 UHJ  H071  C07  C06   120.08  3.000
 UHJ  C08   C07  C06   120.17  3.000
 UHJ  H081  C08  C09   120.32  3.000
 UHJ  H081  C08  C07   118.88  3.000
 UHJ  C09   C08  C07   120.79  3.000
 UHJ  C12   C09  C10   120.80  3.000
 UHJ  C10   C09  C08   118.43  3.000
 UHJ  C12   C09  C08   120.77  3.000
 UHJ  H101  C10  C11   118.78  3.000
 UHJ  H101  C10  C09   120.12  3.000
 UHJ  C11   C10  C09   121.10  3.000
 UHJ  H111  C11  C10   119.91  3.000
 UHJ  H111  C11  C06   120.20  3.000
 UHJ  C10   C11  C06   119.88  3.000
 UHJ  C25   C12  C13   117.25  3.000
 UHJ  C25   C12  C09   121.21  3.000
 UHJ  C13   C12  C09   121.54  3.000
 UHJ  H131  C13  C14   121.09  3.000
 UHJ  H131  C13  C12   118.78  3.000
 UHJ  C14   C13  C12   120.03  3.000
 UHJ  C23   C14  C15   117.75  3.000
 UHJ  C23   C14  C13   117.00  3.000
 UHJ  C15   C14  C13   125.24  3.000
 UHJ  H151  C15  C16   115.40  3.000
 UHJ  H151  C15  C14   115.23  3.000
 UHJ  C16   C15  C14   129.35  3.000
 UHJ  S17   C16  C21   110.29  3.000
 UHJ  C21   C16  C15   120.94  3.000
 UHJ  S17   C16  C15   128.72  3.000
 UHJ  S17   C18  N20   108.95  3.000
 UHJ  S17   C18  N19   127.82  3.000
 UHJ  N20   C18  N19   123.23  3.000
 UHJ  O22   C21  N20   124.94  3.000
 UHJ  O22   C21  C16   125.51  3.000
 UHJ  N20   C21  C16   109.55  3.000
 UHJ  H231  C23  N24   116.69  3.000
 UHJ  H231  C23  C14   119.56  3.000
 UHJ  N24   C23  C14   123.74  3.000
 UHJ  H251  C25  N24   116.24  3.000
 UHJ  H251  C25  C12   120.10  3.000
 UHJ  N24   C25  C12   123.66  3.000
 UHJ  H051  N05  S02   111.32  3.000
 UHJ  H051  N05  C06   114.45  3.000
 UHJ  S02   N05  C06   119.40  3.000
 UHJ  H191  N19  C18   113.24  3.000
 UHJ  H201  N20  C21   121.30  3.000
 UHJ  H201  N20  C18   119.53  3.000
 UHJ  C21   N20  C18   119.16  3.000
 UHJ  C25   N24  C23   118.28  3.000
 UHJ  O04   S02  O03   119.87  3.000
 UHJ  O04   S02  N05   107.29  3.000
 UHJ  O03   S02  N05   105.60  3.000
 UHJ  O04   S02  C01   108.33  3.000
 UHJ  O03   S02  C01   108.89  3.000
 UHJ  N05   S02  C01   106.04  3.000
 UHJ  C18   S17  C16    92.02  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
 UHJ  CONST_01  C09   C08  C07  C06     0.00   0.0  0
 UHJ  CONST_02  C09   C10  C11  C06     0.00   0.0  0
 UHJ  CONST_03  C12   C09  C08  C07   180.00   0.0  0
 UHJ  CONST_04  C10   C09  C08  C07     0.00   0.0  0
 UHJ  CONST_05  C10   C11  C06  C07     0.00   0.0  0
 UHJ  CONST_06  C11   C06  C07  C08     0.00   0.0  0
 UHJ  CONST_09  C11   C10  C09  C08     0.00   0.0  0
 UHJ  CONST_10  C14   C13  C12  C09   180.00   0.0  0
 UHJ  CONST_11  N24   C25  C12  C09   180.00   0.0  0
 UHJ  CONST_14  C12   C09  C10  C11   180.00   0.0  0
 UHJ  CONST_15  C23   C14  C13  C12     0.00   0.0  0
 UHJ  CONST_16  C23   N24  C25  C12     0.00   0.0  0
 UHJ  CONST_17  N24   C23  C14  C13     0.00   0.0  0
 UHJ  CONST_18  N24   C25  C12  C13     0.00   0.0  0
 UHJ  CONST_19  C25   C12  C13  C14     0.00   0.0  0
 UHJ  CONST_20  C25   N24  C23  C14     0.00   0.0  0
 UHJ  CONST_21  C18   N20  C21  C16     0.00   0.0  0
 UHJ  CONST_22  S17   C18  N20  C21     0.00   0.0  0
 UHJ  CONST_23  N05   C06  C07  C08   180.00   0.0  0
 UHJ  CONST_24  N05   C06  C11  C10   180.00   0.0  0
 UHJ  CONST_25  C15   C14  C13  C12   180.00   0.0  0
 UHJ  CONST_26  N24   C23  C14  C15   180.00   0.0  0
 UHJ  CONST_27  O22   C21  N20  C18   180.00   0.0  0
 UHJ  CONST_28  N19   C18  N20  C21   180.00   0.0  0
 UHJ  CONST_29  H081  C08  C07  C06   180.00   0.0  0
 UHJ  CONST_30  H101  C10  C11  C06   180.00   0.0  0
 UHJ  CONST_31  H111  C11  C06  C07   180.00   0.0  0
 UHJ  CONST_32  H071  C07  C08  C09   180.00   0.0  0
 UHJ  CONST_33  H131  C13  C12  C09     0.00   0.0  0
 UHJ  CONST_34  H251  C25  C12  C09     0.00   0.0  0
 UHJ  CONST_35  H231  C23  C14  C13   180.00   0.0  0
 UHJ  CONST_36  H201  N20  C21  C16   180.00   0.0  0
 UHJ  CONST_40  H191  N19  C18  N20   180.00   0.0  0
 UHJ  Var_01    S17   C16  C15  C14    -1.48   0.0  2
 UHJ  Var_02    C16   C15  C14  C13   -19.61  30.0  2
 UHJ  Var_03    C06   N05  S02  C01    64.77  30.0  1
 UHJ  Var_04    H013  C01  S02  N05  -178.96  30.0  3

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
 UHJ  plan-1  C14   0.020
 UHJ  plan-1  C15   0.020
 UHJ  plan-1  C16   0.020
 UHJ  plan-1  C18   0.020
 UHJ  plan-1  C21   0.020
 UHJ  plan-1  N19   0.020
 UHJ  plan-1  N20   0.020
 UHJ  plan-1  O22   0.020
 UHJ  plan-1  S17   0.020
 UHJ  plan-1  H151  0.020
 UHJ  plan-1  H191  0.020
 UHJ  plan-1  H201  0.020
 UHJ  plan-2  C06   0.020
 UHJ  plan-2  C07   0.020
 UHJ  plan-2  C08   0.020
 UHJ  plan-2  C09   0.020
 UHJ  plan-2  C10   0.020
 UHJ  plan-2  C11   0.020
 UHJ  plan-2  C12   0.020
 UHJ  plan-2  N05   0.020
 UHJ  plan-2  H071  0.020
 UHJ  plan-2  H081  0.020
 UHJ  plan-2  H101  0.020
 UHJ  plan-2  H111  0.020
 UHJ  plan-3  C09   0.020
 UHJ  plan-3  C12   0.020
 UHJ  plan-3  C13   0.020
 UHJ  plan-3  C14   0.020
 UHJ  plan-3  C15   0.020
 UHJ  plan-3  C23   0.020
 UHJ  plan-3  C25   0.020
 UHJ  plan-3  N24   0.020
 UHJ  plan-3  H131  0.020
 UHJ  plan-3  H231  0.020
 UHJ  plan-3  H251  0.020
 UHJ  plan-4  C06   0.020
 UHJ  plan-4  N05   0.020
 UHJ  plan-4  S02   0.020
 UHJ  plan-4  H051  0.020

