# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 09:31:38 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: (3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1ccc2NC(=O)C(=N/N=C\3NC(=O)C(/S\3)=C/c4occc4)/c2c1
#
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
 1HF  1HF  '(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid'  ligand  38  28  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1HF
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
 1HF  C9   C  CR5   0  -0.293   3.7033   1.2849   0.0668
 1HF  C10  C  C1    0  -0.332   5.0436   1.3918   0.0433
 1HF  C13  C  CR15  0   0.034   6.6091  -1.7519  -0.1175
 1HF  C6   C  CR5   0   0.029  -1.0200  -1.6774   0.0222
 1HF  C4   C  CR16  0  -0.282  -2.9564   0.0642   0.0680
 1HF  C3   C  CR6   0  -0.245  -4.3458   0.1459   0.0698
 1HF  N1   N  N     0  -0.325   0.0896   0.2462   0.0907
 1HF  C2   C  CR16  0  -0.217  -5.1537  -0.9879   0.0395
 1HF  C    C  CR56  0   0.414  -3.2070  -2.3398  -0.0018
 1HF  C1   C  CR16  0  -0.291  -4.5874  -2.2524   0.0031
 1HF  C5   C  CR56  0   0.045  -2.3906  -1.1957   0.0324
 1HF  N    N  N     0  -0.231   0.1177  -1.0989   0.0441
 1HF  C7   C  CR5   0   0.404   1.2817   0.7328   0.0901
 1HF  C8   C  CR5   0   0.526  -1.0898  -3.1772  -0.0230
 1HF  O    O  O     0  -0.414  -0.1758  -3.9657  -0.0447
 1HF  N2   N  NR15  0  -0.767  -2.4275  -3.4737  -0.0336
 1HF  S    S  S2    0   0.201   2.7604  -0.1984   0.0261
 1HF  C11  C  CR5   0   0.387   5.9858   0.3313  -0.0196
 1HF  C12  C  CR5   0   0.632   2.8351   2.4729   0.1295
 1HF  O1   O  O     0  -0.414   3.1862   3.6282   0.1680
 1HF  N3   N  NR15  0  -0.685   1.5194   2.0619   0.1376
 1HF  O2   O  O     0  -0.419   5.5373  -0.9467  -0.0581
 1HF  C14  C  CR15  0  -0.334   7.7548  -1.0215  -0.1180
 1HF  C15  C  CR15  0  -0.322   7.3531   0.3354  -0.0541
 1HF  S1   S  S     0   1.470  -5.1031   1.7277   0.1023
 1HF  O3   O  OS    0  -0.637  -4.1550   2.7156   0.5775
 1HF  O4   O  OS    0  -0.715  -5.3098   1.9159  -1.4755
 1HF  O5   O  OS    0  -0.639  -6.4035   1.6485   0.7383
 1HF  H9   H  H     0   0.307   5.4636   2.3905   0.0740
 1HF  H12  H  HCR5  0   0.296   6.4171  -2.8121  -0.1525
 1HF  H4   H  HCR6  0   0.294  -2.3321   0.9447   0.0976
 1HF  H6   H  HCR6  0   0.298  -6.2312  -0.8960   0.0496
 1HF  H7   H  HCR6  0   0.293  -5.2127  -3.1337  -0.0190
 1HF  H1   H  HNR5  0   0.427  -2.7893  -4.4157  -0.0628
 1HF  H8   H  HNR5  0   0.441   0.7542   2.7238   0.1757
 1HF  H11  H  HCR5  0   0.279   8.7595  -1.4076  -0.1600
 1HF  H10  H  HCR5  0   0.282   7.9856   1.2082  -0.0360
 1HF  H2   H  H     0   0.504  -5.8443   2.7057  -1.6713

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
 1HF  C1   C2   aromatic  1.386  0.020  1.386
 1HF  C1   C    aromatic  1.383  0.020  1.383
 1HF  N2   C    single    1.376  0.020  1.376
 1HF  N2   C8   single    1.370  0.020  1.370
 1HF  C2   C3   aromatic  1.392  0.020  1.392
 1HF  C    C5   aromatic  1.406  0.020  1.406
 1HF  O    C8   double    1.207  0.020  1.207
 1HF  C8   C6   single    1.502  0.020  1.502
 1HF  O3   S1   double    1.449  0.020  1.449
 1HF  C3   S1   single    1.754  0.020  1.754
 1HF  C3   C4   aromatic  1.392  0.020  1.392
 1HF  C5   C6   single    1.453  0.020  1.453
 1HF  C5   C4   aromatic  1.382  0.020  1.382
 1HF  C6   N    double    1.276  0.020  1.276
 1HF  S1   O5   double    1.450  0.020  1.450
 1HF  S1   O4   single    1.602  0.020  1.602
 1HF  N    N1   single    1.346  0.020  1.346
 1HF  N1   C7   double    1.288  0.020  1.288
 1HF  C7   S    single    1.749  0.020  1.749
 1HF  C7   N3   single    1.351  0.020  1.351
 1HF  S    C9   single    1.758  0.020  1.758
 1HF  N3   C12  single    1.378  0.020  1.378
 1HF  O2   C13  aromatic  1.342  0.020  1.342
 1HF  O2   C11  aromatic  1.355  0.020  1.355
 1HF  C13  C14  aromatic  1.359  0.020  1.359
 1HF  C9   C12  single    1.473  0.020  1.473
 1HF  C9   C10  double    1.345  0.020  1.345
 1HF  C12  O1   double    1.208  0.020  1.208
 1HF  C11  C10  single    1.420  0.020  1.420
 1HF  C11  C15  aromatic  1.368  0.020  1.368
 1HF  C14  C15  aromatic  1.416  0.020  1.416
 1HF  C10  H9   single    0.930  0.020  1.080
 1HF  C13  H12  single    0.930  0.020  1.080
 1HF  C4   H4   single    0.930  0.020  1.080
 1HF  C2   H6   single    0.930  0.020  1.080
 1HF  C1   H7   single    0.930  0.020  1.080
 1HF  N2   H1   single    0.860  0.020  1.020
 1HF  N3   H8   single    0.860  0.020  1.020
 1HF  C14  H11  single    0.930  0.020  1.080
 1HF  C15  H10  single    0.930  0.020  1.080
 1HF  O4   H2   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
 1HF  C12  C9   S    111.43  3.000
 1HF  C12  C9   C10  121.61  3.000
 1HF  S    C9   C10  126.95  3.000
 1HF  H9   C10  C11  115.61  3.000
 1HF  H9   C10  C9   117.32  3.000
 1HF  C11  C10  C9   127.07  3.000
 1HF  H12  C13  C14  132.76  3.000
 1HF  H12  C13  O2   116.70  3.000
 1HF  C14  C13  O2   110.54  3.000
 1HF  C8   C6   N    119.64  3.000
 1HF  N    C6   C5   133.66  3.000
 1HF  C8   C6   C5   106.70  3.000
 1HF  H4   C4   C5   120.50  3.000
 1HF  H4   C4   C3   121.96  3.000
 1HF  C5   C4   C3   117.54  3.000
 1HF  S1   C3   C2   118.96  3.000
 1HF  S1   C3   C4   118.95  3.000
 1HF  C2   C3   C4   122.09  3.000
 1HF  C7   N1   N    111.00  3.000
 1HF  H6   C2   C1   119.00  3.000
 1HF  H6   C2   C3   120.57  3.000
 1HF  C1   C2   C3   120.42  3.000
 1HF  N2   C    C5   110.00  3.000
 1HF  C5   C    C1   121.87  3.000
 1HF  N2   C    C1   128.12  3.000
 1HF  H7   C1   C    121.72  3.000
 1HF  H7   C1   C2   120.53  3.000
 1HF  C    C1   C2   117.74  3.000
 1HF  C    C5   C4   120.33  3.000
 1HF  C4   C5   C6   133.54  3.000
 1HF  C    C5   C6   106.13  3.000
 1HF  N1   N    C6   115.78  3.000
 1HF  N3   C7   S    112.11  3.000
 1HF  N3   C7   N1   122.32  3.000
 1HF  S    C7   N1   125.57  3.000
 1HF  N2   C8   O    126.70  3.000
 1HF  O    C8   C6   128.13  3.000
 1HF  N2   C8   C6   105.17  3.000
 1HF  H1   N2   C8   123.51  3.000
 1HF  H1   N2   C    124.50  3.000
 1HF  C8   N2   C    111.99  3.000
 1HF  C7   S    C9    90.19  3.000
 1HF  C15  C11  O2   109.45  3.000
 1HF  C15  C11  C10  131.47  3.000
 1HF  O2   C11  C10  119.08  3.000
 1HF  N3   C12  O1   124.22  3.000
 1HF  O1   C12  C9   126.98  3.000
 1HF  N3   C12  C9   108.81  3.000
 1HF  H8   N3   C12  121.78  3.000
 1HF  H8   N3   C7   120.76  3.000
 1HF  C12  N3   C7   117.46  3.000
 1HF  C11  O2   C13  107.63  3.000
 1HF  H11  C14  C15  127.56  3.000
 1HF  H11  C14  C13  126.43  3.000
 1HF  C15  C14  C13  106.01  3.000
 1HF  H10  C15  C14  127.58  3.000
 1HF  H10  C15  C11  126.05  3.000
 1HF  C14  C15  C11  106.37  3.000
 1HF  O5   S1   O4   108.83  3.000
 1HF  O4   S1   O3   109.10  3.000
 1HF  O5   S1   O3   118.69  3.000
 1HF  O4   S1   C3    98.24  3.000
 1HF  O5   S1   C3   110.25  3.000
 1HF  O3   S1   C3   109.77  3.000
 1HF  H2   O4   S1   111.35  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
 1HF  CONST_01  C15  C11  O2   C13     0.00   0.0  0
 1HF  CONST_02  C11  C15  C14  C13     0.00   0.0  0
 1HF  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 1HF  CONST_04  C1   C    C5   C4      0.00   0.0  0
 1HF  CONST_05  C    C1   C2   C3      0.00   0.0  0
 1HF  CONST_06  C    C5   C4   C3      0.00   0.0  0
 1HF  CONST_07  C5   C    C1   C2      0.00   0.0  0
 1HF  CONST_08  C5   C4   C3   C2      0.00   0.0  0
 1HF  CONST_09  C14  C13  O2   C11     0.00   0.0  0
 1HF  CONST_10  C15  C14  C13  O2      0.00   0.0  0
 1HF  CONST_11  C14  C15  C11  O2      0.00   0.0  0
 1HF  CONST_12  C7   N3   C12  C9      0.00   0.0  0
 1HF  CONST_13  C    N2   C8   C6      0.00   0.0  0
 1HF  CONST_14  C12  N3   C7   S       0.00   0.0  0
 1HF  CONST_15  C13  O2   C11  C10   180.00   0.0  0
 1HF  CONST_16  C14  C15  C11  C10   180.00   0.0  0
 1HF  CONST_17  S1   C3   C2   C1    180.00   0.0  0
 1HF  CONST_18  S1   C3   C4   C5    180.00   0.0  0
 1HF  CONST_19  C12  N3   C7   N1    180.00   0.0  0
 1HF  CONST_20  O    C8   N2   C     180.00   0.0  0
 1HF  CONST_21  O1   C12  N3   C7    180.00   0.0  0
 1HF  CONST_22  H10  C15  C14  C13   180.00   0.0  0
 1HF  CONST_23  H4   C4   C5   C6      0.00   0.0  0
 1HF  CONST_24  H6   C2   C3   C4    180.00   0.0  0
 1HF  CONST_25  H7   C1   C2   C3    180.00   0.0  0
 1HF  CONST_26  H12  C13  O2   C11   180.00   0.0  0
 1HF  CONST_27  H11  C14  C15  C11   180.00   0.0  0
 1HF  CONST_28  H8   N3   C12  C9    180.00   0.0  0
 1HF  CONST_29  H1   N2   C8   C6    180.00   0.0  0
 1HF  CONST_30  S    C7   N1   N       0.00   0.0  0
 1HF  CONST_31  N3   C7   N1   N     180.00   0.0  0
 1HF  Var_01    O2   C11  C10  C9     -0.21  30.0  1
 1HF  Var_02    C11  C10  C9   S       0.01  30.0  2
 1HF  Var_03    O3   S1   C3   C4    -19.48  30.0  2
 1HF  Var_04    C8   C6   N    N1   -179.70  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
 1HF  plan-1  C9   0.020
 1HF  plan-1  C10  0.020
 1HF  plan-1  N1   0.020
 1HF  plan-1  N    0.020
 1HF  plan-1  C7   0.020
 1HF  plan-1  S    0.020
 1HF  plan-1  C12  0.020
 1HF  plan-1  O1   0.020
 1HF  plan-1  N3   0.020
 1HF  plan-1  H8   0.020
 1HF  plan-2  C10  0.020
 1HF  plan-2  C13  0.020
 1HF  plan-2  C11  0.020
 1HF  plan-2  O2   0.020
 1HF  plan-2  C14  0.020
 1HF  plan-2  C15  0.020
 1HF  plan-2  H12  0.020
 1HF  plan-2  H11  0.020
 1HF  plan-2  H10  0.020
 1HF  plan-3  C6   0.020
 1HF  plan-3  C4   0.020
 1HF  plan-3  C3   0.020
 1HF  plan-3  C2   0.020
 1HF  plan-3  C    0.020
 1HF  plan-3  C1   0.020
 1HF  plan-3  C5   0.020
 1HF  plan-3  N    0.020
 1HF  plan-3  C8   0.020
 1HF  plan-3  O    0.020
 1HF  plan-3  N2   0.020
 1HF  plan-3  S1   0.020
 1HF  plan-3  H4   0.020
 1HF  plan-3  H6   0.020
 1HF  plan-3  H7   0.020
 1HF  plan-3  H1   0.020

