# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 19:30:21 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(cc1)c2oc(cc2)\C=C3/SC(=N)NC3=O
#
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
 C95  C95  '4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid'  ligand  31  22  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C95
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
 C95  O4    O  O      0  -0.590   5.4277   2.5857   0.0622
 C95  O3    O  OC    -1  -0.590   6.6150   0.6999  -0.0004
 C95  C16   C  CR6    0  -0.105   4.2619   0.5352   0.0156
 C95  C15   C  CR16   0  -0.275   3.0194   1.1627   0.0306
 C95  C14   C  CR16   0  -0.280   1.8426   0.4322   0.0221
 C95  C13   C  CR6    0  -0.010   1.8794  -0.9649  -0.0013
 C95  C18   C  CR16   0  -0.310   3.1256  -1.5991  -0.0175
 C95  C17   C  CR16   0  -0.266   4.2927  -0.8583  -0.0097
 C95  C4    C  CR5    0   0.428   0.6672  -1.7586  -0.0069
 C95  O2    O  O      0  -0.460  -0.5120  -1.1086  -0.0103
 C95  C3    C  CR15   0  -0.380   0.4391  -3.1091  -0.0080
 C95  C2    C  CR15   0  -0.309  -0.9608  -3.2820  -0.0122
 C95  C1    C  CR5    0   0.392  -1.5066  -2.0267  -0.0134
 C95  C6    C  C1     0  -0.364  -2.8541  -1.5801  -0.0162
 C95  C7    C  CR5    0  -0.275  -3.2777  -0.3039  -0.0158
 C95  S1    S  S2     0   0.151  -2.2965   1.1465  -0.0120
 C95  C9    C  CR5    0   0.315  -3.7317   2.1798  -0.0123
 C95  N3    N  N      0  -0.615  -3.6177   3.4333  -0.0093
 C95  N2    N  NR15   0  -0.688  -4.8641   1.3948  -0.0160
 C95  C19   C  C      0   0.398   5.5509   1.3468   0.0268
 C95  C8    C  CR5    0   0.625  -4.7158   0.0344  -0.0178
 C95  O1    O  O      0  -0.430  -5.6320  -0.7578  -0.0201
 C95  H15   H  HCR6   0   0.249   2.9699   2.2430   0.0493
 C95  H17   H  HCR6   0   0.249   5.2458  -1.3695  -0.0226
 C95  H14   H  HCR6   0   0.250   0.8977   0.9598   0.0356
 C95  H18   H  HCR6   0   0.248   3.1865  -2.6801  -0.0364
 C95  HA    H  HCR5   0   0.274   1.1841  -3.8874  -0.0044
 C95  H2    H  HCR5   0   0.280  -1.5084  -4.2109  -0.0134
 C95  H6    H  H      0   0.299  -3.6066  -2.3597  -0.0182
 C95  H3N1  H  HNR5   0   0.433  -5.7849   1.8147  -0.0170
 C95  H3N2  H  H      0   0.357  -4.5160   3.9058  -0.0105

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
 C95  C16  C15   aromatic  1.392  0.020  1.392
 C95  C15  C14   aromatic  1.385  0.020  1.385
 C95  C14  C13   aromatic  1.398  0.020  1.398
 C95  C13  C18   aromatic  1.398  0.020  1.398
 C95  C16  C17   aromatic  1.394  0.020  1.394
 C95  C18  C17   aromatic  1.382  0.020  1.382
 C95  C13  C4    single    1.449  0.020  1.449
 C95  C4   O2    aromatic  1.346  0.020  1.346
 C95  C4   C3    aromatic  1.370  0.020  1.370
 C95  C3   C2    aromatic  1.411  0.020  1.411
 C95  O2   C1    aromatic  1.354  0.020  1.354
 C95  C2   C1    aromatic  1.369  0.020  1.369
 C95  C1   C6    single    1.420  0.020  1.420
 C95  C6   C7    double    1.345  0.020  1.345
 C95  C7   S1    single    1.751  0.020  1.751
 C95  S1   C9    single    1.769  0.020  1.769
 C95  C9   N3    double    1.259  0.020  1.259
 C95  C9   N2    single    1.378  0.020  1.378
 C95  O4   C19   deloc     1.245  0.020  1.245
 C95  O3   C19   deloc     1.246  0.020  1.246
 C95  C16  C19   single    1.523  0.020  1.523
 C95  C7   C8    single    1.477  0.020  1.477
 C95  N2   C8    single    1.368  0.020  1.368
 C95  C8   O1    double    1.211  0.020  1.211
 C95  C15  H15   single    0.930  0.020  1.080
 C95  C17  H17   single    0.930  0.020  1.080
 C95  C14  H14   single    0.930  0.020  1.080
 C95  C18  H18   single    0.930  0.020  1.080
 C95  C3   HA    single    0.930  0.020  1.080
 C95  C2   H2    single    0.930  0.020  1.080
 C95  C6   H6    single    0.930  0.020  1.080
 C95  N2   H3N1  single    0.860  0.020  1.020
 C95  N3   H3N2  single    0.890  0.020  1.040

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
 C95  C19   C16  C17  120.93  3.000
 C95  C19   C16  C15  121.00  3.000
 C95  C17   C16  C15  118.07  3.000
 C95  H15   C15  C14  119.21  3.000
 C95  H15   C15  C16  119.43  3.000
 C95  C14   C15  C16  121.36  3.000
 C95  H14   C14  C13  120.69  3.000
 C95  H14   C14  C15  118.99  3.000
 C95  C13   C14  C15  120.32  3.000
 C95  C4    C13  C18  119.80  3.000
 C95  C4    C13  C14  121.71  3.000
 C95  C18   C13  C14  118.49  3.000
 C95  H18   C18  C17  119.18  3.000
 C95  H18   C18  C13  120.21  3.000
 C95  C17   C18  C13  120.61  3.000
 C95  H17   C17  C18  119.38  3.000
 C95  H17   C17  C16  119.48  3.000
 C95  C18   C17  C16  121.14  3.000
 C95  C3    C4   O2   109.28  3.000
 C95  C3    C4   C13  132.80  3.000
 C95  O2    C4   C13  117.92  3.000
 C95  C1    O2   C4   108.42  3.000
 C95  HA    C3   C2   126.71  3.000
 C95  HA    C3   C4   126.67  3.000
 C95  C2    C3   C4   106.62  3.000
 C95  H2    C2   C1   125.98  3.000
 C95  H2    C2   C3   127.55  3.000
 C95  C1    C2   C3   106.46  3.000
 C95  C6    C1   C2   131.84  3.000
 C95  C6    C1   O2   118.95  3.000
 C95  C2    C1   O2   109.21  3.000
 C95  H6    C6   C7   117.65  3.000
 C95  H6    C6   C1   115.65  3.000
 C95  C7    C6   C1   126.70  3.000
 C95  C8    C7   S1   110.84  3.000
 C95  C8    C7   C6   121.60  3.000
 C95  S1    C7   C6   127.56  3.000
 C95  C9    S1   C7    91.67  3.000
 C95  N2    C9   N3   129.93  3.000
 C95  N2    C9   S1   109.52  3.000
 C95  N3    C9   S1   120.55  3.000
 C95  H3N2  N3   C9   112.54  3.000
 C95  H3N1  N2   C8   120.73  3.000
 C95  H3N1  N2   C9   120.76  3.000
 C95  C8    N2   C9   118.51  3.000
 C95  C16   C19  O3   116.49  3.000
 C95  C16   C19  O4   116.52  3.000
 C95  O3    C19  O4   127.00  3.000
 C95  O1    C8   N2   124.63  3.000
 C95  O1    C8   C7   125.92  3.000
 C95  N2    C8   C7   109.46  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
 C95  CONST_01  C13   C14  C15  C16    0.00   0.0  0
 C95  CONST_02  C13   C18  C17  C16    0.00   0.0  0
 C95  CONST_03  C18   C17  C16  C15    0.00   0.0  0
 C95  CONST_04  C18   C13  C14  C15    0.00   0.0  0
 C95  CONST_05  C4    C13  C14  C15  180.00   0.0  0
 C95  CONST_06  C17   C16  C15  C14    0.00   0.0  0
 C95  CONST_07  C17   C18  C13  C14    0.00   0.0  0
 C95  CONST_08  O2    C4   C13  C14    0.00   0.0  0
 C95  CONST_09  C3    C4   C13  C14  180.00   0.0  0
 C95  CONST_10  C1    O2   C4   C13  180.00   0.0  0
 C95  CONST_11  C2    C3   C4   C13  180.00   0.0  0
 C95  CONST_12  O2    C4   C13  C18  180.00   0.0  0
 C95  CONST_13  C3    C4   C13  C18    0.00   0.0  0
 C95  CONST_14  C4    C13  C18  C17  180.00   0.0  0
 C95  CONST_15  C2    C1   O2   C4     0.00   0.0  0
 C95  CONST_16  C1    C2   C3   C4     0.00   0.0  0
 C95  CONST_17  C2    C3   C4   O2     0.00   0.0  0
 C95  CONST_18  C3    C2   C1   O2     0.00   0.0  0
 C95  CONST_19  C1    O2   C4   C3     0.00   0.0  0
 C95  CONST_20  C9    N2   C8   C7     0.00   0.0  0
 C95  CONST_21  C8    N2   C9   S1     0.00   0.0  0
 C95  CONST_22  C19   C16  C15  C14  180.00   0.0  0
 C95  CONST_23  C19   C16  C17  C18  180.00   0.0  0
 C95  CONST_24  C6    C1   O2   C4   180.00   0.0  0
 C95  CONST_25  C6    C1   C2   C3   180.00   0.0  0
 C95  CONST_26  O1    C8   N2   C9   180.00   0.0  0
 C95  CONST_27  C8    N2   C9   N3   180.00   0.0  0
 C95  CONST_28  H14   C14  C15  C16  180.00   0.0  0
 C95  CONST_29  H18   C18  C17  C16  180.00   0.0  0
 C95  CONST_30  H17   C17  C16  C15  180.00   0.0  0
 C95  CONST_31  H15   C15  C14  C13  180.00   0.0  0
 C95  CONST_32  HA    C3   C4   C13    0.00   0.0  0
 C95  CONST_33  H2    C2   C3   C4   180.00   0.0  0
 C95  CONST_34  H3N1  N2   C8   C7   180.00   0.0  0
 C95  CONST_35  H3N2  N3   C9   S1   180.00   0.0  0
 C95  Var_01    C7    C6   C1   O2    -0.02  30.0  2
 C95  Var_02    S1    C7   C6   C1     0.01  30.0  2
 C95  Var_03    C15   C16  C19  O4     0.63  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
 C95  plan-1  C13   0.020
 C95  plan-1  C4    0.020
 C95  plan-1  O2    0.020
 C95  plan-1  C3    0.020
 C95  plan-1  C2    0.020
 C95  plan-1  C1    0.020
 C95  plan-1  C6    0.020
 C95  plan-1  HA    0.020
 C95  plan-1  H2    0.020
 C95  plan-2  C6    0.020
 C95  plan-2  C7    0.020
 C95  plan-2  S1    0.020
 C95  plan-2  C9    0.020
 C95  plan-2  N3    0.020
 C95  plan-2  N2    0.020
 C95  plan-2  C8    0.020
 C95  plan-2  O1    0.020
 C95  plan-2  H3N1  0.020
 C95  plan-2  H3N2  0.020
 C95  plan-3  C16   0.020
 C95  plan-3  C15   0.020
 C95  plan-3  C14   0.020
 C95  plan-3  C13   0.020
 C95  plan-3  C18   0.020
 C95  plan-3  C17   0.020
 C95  plan-3  C4    0.020
 C95  plan-3  C19   0.020
 C95  plan-3  H15   0.020
 C95  plan-3  H17   0.020
 C95  plan-3  H14   0.020
 C95  plan-3  H18   0.020
 C95  plan-4  O4    0.020
 C95  plan-4  O3    0.020
 C95  plan-4  C16   0.020
 C95  plan-4  C19   0.020

