# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 21:02:29 2022
#   Inital geometry file: a 68 line input string
#   Ligand name: (4~{S})-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H]1CSC(=N1)c2ccccc2O
#
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
 J9F  J9F  "(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid"  ligand  23  15  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_J9F
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
 J9F  O01  O  OH1    0  -0.629  92.8087  105.3065  89.1244
 J9F  C02  C  CR6    0   0.360  93.8021  104.5695  89.6128
 J9F  C03  C  CR16   0  -0.344  94.5169  103.7472  88.7385
 J9F  C04  C  CR16   0  -0.240  95.5548  102.9627  89.2047
 J9F  C05  C  CR16   0  -0.271  95.9098  102.9753  90.5518
 J9F  C06  C  CR16   0  -0.312  95.2100  103.7871  91.4220
 J9F  C07  C  CR6    0  -0.083  94.1549  104.5901  90.9800
 J9F  C08  C  C      0   0.188  93.4008  105.4360  91.8969
 J9F  N09  N  N      0  -0.470  92.4722  106.2148  91.5056
 J9F  C10  C  CH1    0  -0.247  91.7407  106.8357  92.5858
 J9F  C11  C  C      0   0.424  90.4058  106.0716  92.8896
 J9F  O13  O  O      0  -0.580  90.0435  105.2082  92.0777
 J9F  C14  C  CH2    0  -0.575  92.6675  106.8933  93.8044
 J9F  S15  S  S2     0   0.028  93.7083  105.4119  93.6414
 J9F  H9   H  HOH1   0   0.469  92.4153  105.8239  89.8820
 J9F  H2   H  HCR6   0   0.262  94.2447  103.7347  87.6906
 J9F  H3   H  HCR6   0   0.261  96.0961  102.3342  88.5094
 J9F  H4   H  HCR6   0   0.256  96.7231  102.3614  90.9131
 J9F  H5   H  HCR6   0   0.258  95.4921  103.8036  92.4681
 J9F  H6   H  HCH1   0   0.266  91.4672  107.8546  92.2958
 J9F  H7   H  HCH2   0   0.287  93.3116  107.7729  93.7995
 J9F  H8   H  HCH2   0   0.287  92.1148  106.8638  94.7391
 J9F  O1   O  OC    -1  -0.594  89.8262  106.4519  93.9223

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
 J9F  C03  C04  aromatic  1.382  0.020  1.382
 J9F  C03  C02  aromatic  1.397  0.020  1.397
 J9F  C04  C05  aromatic  1.393  0.020  1.393
 J9F  O01  C02  single    1.330  0.020  1.330
 J9F  C02  C07  aromatic  1.412  0.020  1.412
 J9F  C05  C06  aromatic  1.381  0.020  1.381
 J9F  C07  C06  aromatic  1.398  0.020  1.398
 J9F  C07  C08  single    1.458  0.020  1.458
 J9F  N09  C08  double    1.273  0.020  1.273
 J9F  N09  C10  single    1.445  0.020  1.445
 J9F  C08  S15  single    1.772  0.020  1.772
 J9F  C10  C14  single    1.532  0.020  1.532
 J9F  C10  C11  single    1.568  0.020  1.568
 J9F  C14  S15  single    1.818  0.020  1.818
 J9F  C11  O13  deloc     1.239  0.020  1.239
 J9F  O01  H9   single    0.850  0.020  0.980
 J9F  C03  H2   single    0.930  0.020  1.080
 J9F  C04  H3   single    0.930  0.020  1.080
 J9F  C05  H4   single    0.930  0.020  1.080
 J9F  C06  H5   single    0.930  0.020  1.080
 J9F  C10  H6   single    0.970  0.020  1.090
 J9F  C14  H7   single    0.970  0.020  1.090
 J9F  C14  H8   single    0.970  0.020  1.090
 J9F  C11  O1   deloc     1.244  0.020  1.244

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
 J9F  H9   O01  C02  107.63  3.000
 J9F  C07  C02  C03  119.12  3.000
 J9F  C07  C02  O01  122.29  3.000
 J9F  C03  C02  O01  118.59  3.000
 J9F  H2   C03  C04  120.58  3.000
 J9F  H2   C03  C02  118.94  3.000
 J9F  C04  C03  C02  120.48  3.000
 J9F  H3   C04  C05  119.93  3.000
 J9F  H3   C04  C03  119.25  3.000
 J9F  C05  C04  C03  120.82  3.000
 J9F  H4   C05  C06  120.30  3.000
 J9F  H4   C05  C04  120.65  3.000
 J9F  C06  C05  C04  119.05  3.000
 J9F  H5   C06  C07  119.54  3.000
 J9F  H5   C06  C05  119.05  3.000
 J9F  C07  C06  C05  121.41  3.000
 J9F  C08  C07  C06  121.67  3.000
 J9F  C08  C07  C02  119.22  3.000
 J9F  C06  C07  C02  119.11  3.000
 J9F  S15  C08  N09  115.94  3.000
 J9F  S15  C08  C07  121.44  3.000
 J9F  N09  C08  C07  122.61  3.000
 J9F  C10  N09  C08  113.72  3.000
 J9F  H6   C10  C14  109.09  3.000
 J9F  H6   C10  C11  107.00  3.000
 J9F  C14  C10  C11  112.29  3.000
 J9F  H6   C10  N09  109.19  3.000
 J9F  C11  C10  N09  111.50  3.000
 J9F  C14  C10  N09  107.73  3.000
 J9F  O1   C11  O13  128.37  3.000
 J9F  O1   C11  C10  114.12  3.000
 J9F  O13  C11  C10  117.48  3.000
 J9F  H8   C14  H7   109.05  3.000
 J9F  H8   C14  S15  110.26  3.000
 J9F  H7   C14  S15  108.59  3.000
 J9F  H8   C14  C10  112.06  3.000
 J9F  H7   C14  C10  112.59  3.000
 J9F  S15  C14  C10  104.15  3.000
 J9F  C14  S15  C08   88.73  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
 J9F  CONST_01  C05  C04  C03  C02    0.00   0.0  0
 J9F  CONST_02  C05  C06  C07  C02    0.00   0.0  0
 J9F  CONST_03  C06  C05  C04  C03    0.00   0.0  0
 J9F  CONST_04  C06  C07  C02  C03    0.00   0.0  0
 J9F  CONST_05  C07  C02  C03  C04    0.00   0.0  0
 J9F  CONST_06  C07  C06  C05  C04    0.00   0.0  0
 J9F  CONST_07  C08  C07  C02  C03  180.00   0.0  0
 J9F  CONST_08  C08  C07  C06  C05  180.00   0.0  0
 J9F  CONST_09  C04  C03  C02  O01  180.00   0.0  0
 J9F  CONST_10  C06  C07  C02  O01  180.00   0.0  0
 J9F  CONST_11  C08  C07  C02  O01    0.00   0.0  0
 J9F  CONST_12  H3   C04  C03  C02  180.00   0.0  0
 J9F  CONST_13  H5   C06  C07  C02  180.00   0.0  0
 J9F  CONST_14  H4   C05  C04  C03  180.00   0.0  0
 J9F  CONST_15  H5   C06  C05  C04  180.00   0.0  0
 J9F  CONST_16  H2   C03  C04  C05  180.00   0.0  0
 J9F  CONST_17  H3   C04  C05  C06  180.00   0.0  0
 J9F  CONST_18  H2   C03  C02  C07  180.00   0.0  0
 J9F  CONST_19  H4   C05  C06  C07  180.00   0.0  0
 J9F  CONST_20  H5   C06  C07  C08    0.00   0.0  0
 J9F  Var_01    N09  C08  C07  C02   -3.61  30.0  2
 J9F  Var_02    S15  C08  C07  C02  175.13  30.0  2
 J9F  Var_03    N09  C08  C07  C06  177.09  30.0  2
 J9F  Var_04    S15  C08  C07  C06   -4.17  30.0  2
 J9F  Var_05    C10  N09  C08  C07  172.59  30.0  1
 J9F  Var_06    C14  S15  C08  C07  168.94  30.0  1
 J9F  Var_07    C10  C14  S15  C08   24.48  30.0  1
 J9F  Var_08    C14  S15  C08  N09  -12.24  30.0  1
 J9F  Var_09    S15  C08  N09  C10   -6.21  30.0  1
 J9F  Var_10    H7   C14  S15  C08  -95.70  30.0  1
 J9F  Var_11    H8   C14  S15  C08  144.87  30.0  1

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
 J9F  chir_01  C10  N09  C14  C11  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
 J9F  plan-1  O01  0.020
 J9F  plan-1  C02  0.020
 J9F  plan-1  C03  0.020
 J9F  plan-1  C04  0.020
 J9F  plan-1  C05  0.020
 J9F  plan-1  C06  0.020
 J9F  plan-1  C07  0.020
 J9F  plan-1  C08  0.020
 J9F  plan-1  H2   0.020
 J9F  plan-1  H3   0.020
 J9F  plan-1  H4   0.020
 J9F  plan-1  H5   0.020
 J9F  plan-2  C10  0.020
 J9F  plan-2  C11  0.020
 J9F  plan-2  O13  0.020
 J9F  plan-2  O1   0.020

