# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 22:25:16 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 2-(thiophen-2-yl)-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1csc(n1)c2sccc2
#
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
 JLG  JLG  '2-(thiophen-2-yl)-1,3-thiazole-4-carboxylic acid'  ligand  18  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JLG
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
 JLG  C10   C  CR15  0  -0.245   2.6538   1.1319  -0.0394
 JLG  O01   O  O     0  -0.433  -4.2820  -0.3447   0.0386
 JLG  O03   O  OH1   0  -0.584  -2.8561  -2.0695   0.0442
 JLG  C04   C  CR5   0   0.216  -1.9582   0.0768   0.0068
 JLG  C05   C  CR15  0  -0.497  -2.0330   1.4373  -0.0076
 JLG  S06   S  S2    0   0.291  -0.4645   2.0985  -0.0328
 JLG  C07   C  CR5   0   0.072   0.1945   0.4908  -0.0204
 JLG  N08   N  N     0  -0.399  -0.7009  -0.4451  -0.0007
 JLG  C09   C  CR5   0  -0.226   1.6147   0.2406  -0.0329
 JLG  C11   C  CR15  0  -0.166   3.9170   0.4924  -0.0501
 JLG  C12   C  CR15  0  -0.460   3.8118  -0.8669  -0.0516
 JLG  S13   S  S2    0   0.263   2.1832  -1.3869  -0.0406
 JLG  H101  H  HCR5  0   0.274   2.5264   2.2060  -0.0359
 JLG  H1    H  HOH1  0   0.491  -3.6686  -2.5977   0.0633
 JLG  H051  H  HCR5  0   0.327  -2.9112   2.0633  -0.0054
 JLG  H111  H  HCR5  0   0.277   4.8597   1.0193  -0.0551
 JLG  H121  H  HCR5  0   0.305   4.6101  -1.5926  -0.0585
 JLG  C02   C  C     0   0.493  -3.1577  -0.7833   0.0310

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
 JLG  C12  C11   aromatic  1.363  0.020  1.363
 JLG  C12  S13   aromatic  1.710  0.020  1.710
 JLG  C11  C10   aromatic  1.416  0.020  1.416
 JLG  S13  C09   aromatic  1.724  0.020  1.724
 JLG  C10  C09   aromatic  1.369  0.020  1.369
 JLG  C09  C07   single    1.442  0.020  1.442
 JLG  C07  N08   aromatic  1.295  0.020  1.295
 JLG  C07  S06   aromatic  1.738  0.020  1.738
 JLG  N08  C04   aromatic  1.361  0.020  1.361
 JLG  S06  C05   aromatic  1.702  0.020  1.702
 JLG  C04  C05   aromatic  1.363  0.020  1.363
 JLG  C04  C02   single    1.476  0.020  1.476
 JLG  O01  C02   double    1.207  0.020  1.207
 JLG  C02  O03   single    1.321  0.020  1.321
 JLG  C10  H101  single    0.930  0.020  1.080
 JLG  O03  H1    single    0.850  0.020  0.980
 JLG  C05  H051  single    0.930  0.020  1.080
 JLG  C11  H111  single    0.930  0.020  1.080
 JLG  C12  H121  single    0.930  0.020  1.080

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
 JLG  H101  C10  C11  123.62  3.000
 JLG  H101  C10  C09  123.86  3.000
 JLG  C11   C10  C09  112.53  3.000
 JLG  H1    O03  C02  109.84  3.000
 JLG  N08   C04  C05  115.68  3.000
 JLG  C05   C04  C02  122.50  3.000
 JLG  N08   C04  C02  121.82  3.000
 JLG  H051  C05  S06  121.66  3.000
 JLG  H051  C05  C04  128.62  3.000
 JLG  S06   C05  C04  109.72  3.000
 JLG  C07   S06  C05   89.43  3.000
 JLG  C09   C07  N08  123.75  3.000
 JLG  N08   C07  S06  113.98  3.000
 JLG  C09   C07  S06  122.28  3.000
 JLG  C07   N08  C04  111.20  3.000
 JLG  S13   C09  C07  119.25  3.000
 JLG  C07   C09  C10  129.39  3.000
 JLG  S13   C09  C10  111.36  3.000
 JLG  H111  C11  C12  123.63  3.000
 JLG  H111  C11  C10  123.95  3.000
 JLG  C12   C11  C10  112.43  3.000
 JLG  H121  C12  S13  120.03  3.000
 JLG  H121  C12  C11  127.85  3.000
 JLG  S13   C12  C11  112.13  3.000
 JLG  C12   S13  C09   91.55  3.000
 JLG  C04   C02  O03  112.45  3.000
 JLG  O03   C02  O01  124.50  3.000
 JLG  C04   C02  O01  123.05  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
 JLG  CONST_01  S13   C12  C11  C10    0.00   0.0  0
 JLG  CONST_02  C12   S13  C09  C10    0.00   0.0  0
 JLG  CONST_03  N08   C07  C09  C10  180.00   0.0  0
 JLG  CONST_04  S06   C07  C09  C10    0.00   0.0  0
 JLG  CONST_05  C09   C07  N08  C04  180.00   0.0  0
 JLG  CONST_06  S06   C07  N08  C04    0.00   0.0  0
 JLG  CONST_07  C07   S06  C05  C04    0.00   0.0  0
 JLG  CONST_08  C09   C07  S06  C05  180.00   0.0  0
 JLG  CONST_09  N08   C07  S06  C05    0.00   0.0  0
 JLG  CONST_10  C07   N08  C04  C05    0.00   0.0  0
 JLG  CONST_11  S13   C09  C07  S06  180.00   0.0  0
 JLG  CONST_12  N08   C04  C05  S06    0.00   0.0  0
 JLG  CONST_13  C12   S13  C09  C07  180.00   0.0  0
 JLG  CONST_14  C11   C10  C09  C07  180.00   0.0  0
 JLG  CONST_15  S13   C09  C07  N08    0.00   0.0  0
 JLG  CONST_16  C11   C12  S13  C09    0.00   0.0  0
 JLG  CONST_17  C12   C11  C10  C09    0.00   0.0  0
 JLG  CONST_18  S13   C09  C10  C11    0.00   0.0  0
 JLG  CONST_19  C07   N08  C04  C02  180.00   0.0  0
 JLG  CONST_20  S06   C05  C04  C02  180.00   0.0  0
 JLG  CONST_21  H121  C12  C11  C10  180.00   0.0  0
 JLG  CONST_22  H101  C10  C09  C07    0.00   0.0  0
 JLG  CONST_23  H051  C05  S06  C07  180.00   0.0  0
 JLG  CONST_24  H111  C11  C10  C09  180.00   0.0  0
 JLG  CONST_25  H1    O03  C02  C04  180.00   0.0  0
 JLG  Var_01    N08   C04  C02  O01  179.96  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
 JLG  plan-1  C04   0.020
 JLG  plan-1  C05   0.020
 JLG  plan-1  S06   0.020
 JLG  plan-1  C07   0.020
 JLG  plan-1  N08   0.020
 JLG  plan-1  C09   0.020
 JLG  plan-1  H051  0.020
 JLG  plan-1  C02   0.020
 JLG  plan-2  C10   0.020
 JLG  plan-2  C07   0.020
 JLG  plan-2  C09   0.020
 JLG  plan-2  C11   0.020
 JLG  plan-2  C12   0.020
 JLG  plan-2  S13   0.020
 JLG  plan-2  H101  0.020
 JLG  plan-2  H111  0.020
 JLG  plan-2  H121  0.020
 JLG  plan-3  O01   0.020
 JLG  plan-3  O03   0.020
 JLG  plan-3  C04   0.020
 JLG  plan-3  H1    0.020
 JLG  plan-3  C02   0.020

