# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 14:41:27 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: (5Z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C/1NC(=S)SC/1=C/c2ccc(OCC#C)cc2
#
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
 HV4  HV4  (5Z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one  ligand  27  18  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HV4
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
 HV4  C17  C  CSP   0   0.285  -6.4151  -1.0847   0.1670
 HV4  C01  C  CR16  0  -0.276  -1.4308   2.0651  -0.2237
 HV4  C02  C  CR16  0  -0.331  -2.7702   1.7535  -0.1958
 HV4  C03  C  CR6   0   0.397  -3.1727   0.4284  -0.0068
 HV4  C04  C  CR16  0  -0.352  -2.2083  -0.5677   0.1481
 HV4  C05  C  CR16  0  -0.298  -0.8655  -0.2372   0.1186
 HV4  C06  C  CR6   0   0.150  -0.4392   1.0816  -0.0664
 HV4  C07  C  C1    0  -0.248   0.9372   1.5149  -0.1099
 HV4  C08  C  CR5   0  -0.330   2.0897   0.8323   0.0170
 HV4  C09  C  CR5   0   0.644   3.3922   1.5200  -0.0680
 HV4  C11  C  CR5   0   0.058   4.0765  -0.7023   0.3016
 HV4  C16  C  CH2   0  -0.349  -4.9612  -1.1180   0.1796
 HV4  C18  C  CSP1  0  -0.511  -7.6150  -1.0828   0.1596
 HV4  N10  N  NR15  0  -0.633   4.4053   0.5922   0.1007
 HV4  O14  O  O     0  -0.409   3.5848   2.6973  -0.2538
 HV4  O15  O  O2    0  -0.458  -4.4958   0.2115   0.0115
 HV4  S12  S  S2    0   0.189   2.3432  -0.8802   0.2942
 HV4  S13  S  S1    0  -0.208   5.1081  -1.9488   0.5219
 HV4  H1   H  HCR6  0   0.272  -1.1366   3.0965  -0.3726
 HV4  H2   H  HCR6  0   0.278  -3.5165   2.5273  -0.3191
 HV4  H3   H  HCR6  0   0.299  -2.4787  -1.6039   0.2949
 HV4  H4   H  HCR6  0   0.263  -0.1632  -1.0491   0.2418
 HV4  H5   H  H     0   0.287   1.0700   2.5804  -0.2727
 HV4  H6   H  HCH2  0   0.278  -4.6105  -1.5409   1.1271
 HV4  H7   H  HCH2  0   0.278  -4.5989  -1.7643  -0.6267
 HV4  H8   H  H     0   0.283  -8.6813  -1.0771   0.1521
 HV4  H9   H  HNR5  0   0.441   5.3782   0.8727   0.0710

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
 HV4  C07  C06  single    1.444  0.020  1.444
 HV4  C07  C08  double    1.345  0.020  1.345
 HV4  O14  C09  double    1.207  0.020  1.207
 HV4  C16  C17  single    1.454  0.020  1.454
 HV4  C16  O15  single    1.419  0.020  1.419
 HV4  C06  C01  aromatic  1.405  0.020  1.405
 HV4  C06  C05  aromatic  1.398  0.020  1.398
 HV4  C01  C02  aromatic  1.375  0.020  1.375
 HV4  C05  C04  aromatic  1.383  0.020  1.383
 HV4  C17  C18  triple    1.200  0.020  1.200
 HV4  C09  C08  single    1.475  0.020  1.475
 HV4  C09  N10  single    1.384  0.020  1.384
 HV4  C08  S12  single    1.753  0.020  1.753
 HV4  C02  C03  aromatic  1.398  0.020  1.398
 HV4  C04  C03  aromatic  1.395  0.020  1.395
 HV4  C03  O15  single    1.341  0.020  1.341
 HV4  N10  C11  single    1.351  0.020  1.351
 HV4  S12  C11  single    1.742  0.020  1.742
 HV4  C11  S13  double    1.633  0.020  1.633
 HV4  C01  H1   single    0.929  0.020  1.085
 HV4  C02  H2   single    0.929  0.020  1.085
 HV4  C04  H3   single    0.929  0.020  1.085
 HV4  C05  H4   single    0.929  0.020  1.085
 HV4  C07  H5   single    0.930  0.020  1.086
 HV4  C16  H6   single    0.939  0.020  1.096
 HV4  C16  H7   single    0.939  0.020  1.096
 HV4  C18  H8   single    0.913  0.020  1.066
 HV4  N10  H9   single    0.868  0.020  1.013

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
 HV4  C18  C17  C16  180.00  3.000
 HV4  H1   C01  C06  119.36  3.000
 HV4  H1   C01  C02  118.89  3.000
 HV4  C06  C01  C02  121.75  3.000
 HV4  H2   C02  C03  119.65  3.000
 HV4  H2   C02  C01  120.48  3.000
 HV4  C03  C02  C01  119.86  3.000
 HV4  O15  C03  C04  124.41  3.000
 HV4  O15  C03  C02  116.06  3.000
 HV4  C04  C03  C02  119.53  3.000
 HV4  H3   C04  C05  118.35  3.000
 HV4  H3   C04  C03  121.78  3.000
 HV4  C05  C04  C03  119.87  3.000
 HV4  H4   C05  C06  121.71  3.000
 HV4  H4   C05  C04  116.67  3.000
 HV4  C06  C05  C04  121.61  3.000
 HV4  C07  C06  C05  125.29  3.000
 HV4  C05  C06  C01  117.37  3.000
 HV4  C07  C06  C01  117.34  3.000
 HV4  H5   C07  C08  114.03  3.000
 HV4  H5   C07  C06  114.55  3.000
 HV4  C08  C07  C06  131.42  3.000
 HV4  S12  C08  C09  109.68  3.000
 HV4  S12  C08  C07  129.37  3.000
 HV4  C09  C08  C07  120.95  3.000
 HV4  O14  C09  N10  123.76  3.000
 HV4  N10  C09  C08  109.07  3.000
 HV4  O14  C09  C08  127.18  3.000
 HV4  S13  C11  S12  123.44  3.000
 HV4  S13  C11  N10  126.72  3.000
 HV4  S12  C11  N10  109.84  3.000
 HV4  H7   C16  H6   107.65  3.000
 HV4  H7   C16  O15  110.93  3.000
 HV4  H6   C16  O15  111.06  3.000
 HV4  H7   C16  C17  109.75  3.000
 HV4  H6   C16  C17  109.66  3.000
 HV4  O15  C16  C17  107.78  3.000
 HV4  H8   C18  C17  180.00  3.000
 HV4  H9   N10  C11  120.24  3.000
 HV4  H9   N10  C09  120.92  3.000
 HV4  C11  N10  C09  118.84  3.000
 HV4  C16  O15  C03  118.48  3.000
 HV4  C11  S12  C08   92.57  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
 HV4  CONST_01  C04  C05  C06  C01    0.00   0.0  0
 HV4  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 HV4  CONST_03  C05  C06  C01  C02    0.00   0.0  0
 HV4  CONST_04  C05  C04  C03  C02    0.00   0.0  0
 HV4  CONST_05  C06  C01  C02  C03    0.00   0.0  0
 HV4  CONST_06  C06  C05  C04  C03    0.00   0.0  0
 HV4  CONST_07  C11  N10  C09  C08    0.00   0.0  0
 HV4  CONST_08  O15  C03  C02  C01  180.00   0.0  0
 HV4  CONST_09  C07  C06  C01  C02  180.00   0.0  0
 HV4  CONST_10  C07  C06  C05  C04  180.00   0.0  0
 HV4  CONST_11  O15  C03  C04  C05  180.00   0.0  0
 HV4  CONST_12  O14  C09  N10  C11  180.00   0.0  0
 HV4  CONST_13  H4   C05  C06  C01  180.00   0.0  0
 HV4  CONST_14  H3   C04  C03  C02  180.00   0.0  0
 HV4  CONST_15  H1   C01  C02  C03  180.00   0.0  0
 HV4  CONST_16  H2   C02  C03  C04  180.00   0.0  0
 HV4  CONST_17  H9   N10  C09  C08  180.00   0.0  0
 HV4  Var_01    C08  C07  C06  C01  179.37  30.0  3
 HV4  Var_02    C09  C08  C07  C06  179.98  30.0  2
 HV4  Var_03    H6   C16  O15  C03   59.76  30.0  1
 HV4  Var_04    O15  C16  C17  C18  179.24  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
 HV4  plan-1  C07  0.020
 HV4  plan-1  C08  0.020
 HV4  plan-1  C09  0.020
 HV4  plan-1  C11  0.020
 HV4  plan-1  N10  0.020
 HV4  plan-1  O14  0.020
 HV4  plan-1  S12  0.020
 HV4  plan-1  S13  0.020
 HV4  plan-1  H9   0.020
 HV4  plan-2  C01  0.020
 HV4  plan-2  C02  0.020
 HV4  plan-2  C03  0.020
 HV4  plan-2  C04  0.020
 HV4  plan-2  C05  0.020
 HV4  plan-2  C06  0.020
 HV4  plan-2  C07  0.020
 HV4  plan-2  O15  0.020
 HV4  plan-2  H1   0.020
 HV4  plan-2  H2   0.020
 HV4  plan-2  H3   0.020
 HV4  plan-2  H4   0.020

