# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 21:48:47 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1scc(n1)c2sc(cc2)C(O)=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
 JL4  JL4  '5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid'  ligand  21  14  .  2022-07-25  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_JL4
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
 JL4  C10   C  CR5   0  -0.323  -2.5151  -0.3635   0.0263
 JL4  C02   C  CR5   0   0.058   3.4939  -0.5500   0.0084
 JL4  N03   N  N     0  -0.399   2.2854  -1.0041   0.0199
 JL4  C04   C  CR5   0   0.374   1.3588   0.0054   0.0061
 JL4  C05   C  CR15  0  -0.568   1.8813   1.2647  -0.0168
 JL4  S06   S  S2    0   0.244   3.5876   1.1816  -0.0206
 JL4  C07   C  CR5   0  -0.233  -0.0488  -0.3498   0.0169
 JL4  C08   C  CR15  0  -0.208  -0.5744  -1.6186   0.0388
 JL4  C09   C  CR15  0  -0.148  -1.9826  -1.6236   0.0438
 JL4  S11   S  S2    0   0.286  -1.2858   0.8416   0.0031
 JL4  C12   C  C     0   0.516  -3.9362  -0.0263   0.0252
 JL4  O13   O  O     0  -0.434  -4.8209  -0.8483   0.0384
 JL4  O14   O  OH1   0  -0.601  -4.1342   1.2859   0.0075
 JL4  H013  H  HCH3  0   0.269   5.3172  -1.2283  -0.8805
 JL4  H011  H  HCH3  0   0.269   5.3490  -1.1673   0.8768
 JL4  H012  H  HCH3  0   0.269   4.4378  -2.4421   0.0567
 JL4  H051  H  HCR5  0   0.310   1.3640   2.2122  -0.0305
 JL4  H081  H  HCR5  0   0.274   0.0369  -2.5086   0.0499
 JL4  H091  H  HCR5  0   0.282  -2.5855  -2.5202   0.0603
 JL4  H3    H  HOH1  0   0.493  -5.0825   1.4854   0.0042
 JL4  C01   C  CH3   0  -0.731   4.7193  -1.3925   0.0161

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
 JL4  C10  C09   aromatic  1.368  0.020  1.368
 JL4  C10  S11   aromatic  1.722  0.020  1.722
 JL4  C10  C12   single    1.461  0.020  1.461
 JL4  C01  C02   single    1.487  0.020  1.487
 JL4  C02  N03   aromatic  1.291  0.020  1.291
 JL4  C02  S06   aromatic  1.734  0.020  1.734
 JL4  N03  C04   aromatic  1.370  0.020  1.370
 JL4  C04  C05   aromatic  1.364  0.020  1.364
 JL4  C04  C07   single    1.452  0.020  1.452
 JL4  C05  S06   aromatic  1.708  0.020  1.708
 JL4  C07  C08   aromatic  1.374  0.020  1.374
 JL4  C07  S11   aromatic  1.717  0.020  1.717
 JL4  C08  C09   aromatic  1.408  0.020  1.408
 JL4  C12  O13   double    1.208  0.020  1.208
 JL4  C12  O14   single    1.327  0.020  1.327
 JL4  C01  H013  single    0.970  0.020  1.090
 JL4  C01  H011  single    0.970  0.020  1.090
 JL4  C01  H012  single    0.970  0.020  1.090
 JL4  C05  H051  single    0.930  0.020  1.080
 JL4  C08  H081  single    0.930  0.020  1.080
 JL4  C09  H091  single    0.930  0.020  1.080
 JL4  O14  H3    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
 JL4  C12   C10  S11   122.21  3.000
 JL4  C12   C10  C09   126.26  3.000
 JL4  S11   C10  C09   111.53  3.000
 JL4  S06   C02  N03   113.69  3.000
 JL4  S06   C02  C01   121.42  3.000
 JL4  N03   C02  C01   124.89  3.000
 JL4  C04   N03  C02   111.94  3.000
 JL4  C07   C04  C05   126.69  3.000
 JL4  C07   C04  N03   118.38  3.000
 JL4  C05   C04  N03   114.93  3.000
 JL4  H051  C05  S06   121.41  3.000
 JL4  H051  C05  C04   128.84  3.000
 JL4  S06   C05  C04   109.75  3.000
 JL4  C05   S06  C02    89.69  3.000
 JL4  S11   C07  C08   111.43  3.000
 JL4  S11   C07  C04   121.91  3.000
 JL4  C08   C07  C04   126.66  3.000
 JL4  H081  C08  C09   124.27  3.000
 JL4  H081  C08  C07   123.03  3.000
 JL4  C09   C08  C07   112.70  3.000
 JL4  H091  C09  C08   124.12  3.000
 JL4  H091  C09  C10   123.18  3.000
 JL4  C08   C09  C10   112.70  3.000
 JL4  C07   S11  C10    91.64  3.000
 JL4  O14   C12  O13   124.32  3.000
 JL4  O14   C12  C10   111.93  3.000
 JL4  O13   C12  C10   123.75  3.000
 JL4  H3    O14  C12   110.46  3.000
 JL4  H012  C01  H011  108.63  3.000
 JL4  H012  C01  H013  108.55  3.000
 JL4  H011  C01  H013  107.54  3.000
 JL4  H012  C01  C02   109.50  3.000
 JL4  H011  C01  C02   111.29  3.000
 JL4  H013  C01  C02   111.24  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
 JL4  CONST_01  C07   C08  C09  C10    0.00   0.0  0
 JL4  CONST_02  C04   C07  S11  C10  180.00   0.0  0
 JL4  CONST_03  C08   C07  S11  C10    0.00   0.0  0
 JL4  CONST_04  C05   C04  N03  C02    0.00   0.0  0
 JL4  CONST_05  C07   C04  N03  C02  180.00   0.0  0
 JL4  CONST_06  C04   C05  S06  C02    0.00   0.0  0
 JL4  CONST_07  C05   S06  C02  N03    0.00   0.0  0
 JL4  CONST_08  S06   C05  C04  N03    0.00   0.0  0
 JL4  CONST_09  C08   C07  C04  N03    0.00   0.0  0
 JL4  CONST_10  S11   C07  C04  N03  180.00   0.0  0
 JL4  CONST_11  S06   C02  N03  C04    0.00   0.0  0
 JL4  CONST_12  C09   C08  C07  C04  180.00   0.0  0
 JL4  CONST_13  C08   C07  C04  C05  180.00   0.0  0
 JL4  CONST_14  S11   C07  C04  C05    0.00   0.0  0
 JL4  CONST_15  C07   C04  C05  S06  180.00   0.0  0
 JL4  CONST_16  C09   C10  S11  C07    0.00   0.0  0
 JL4  CONST_17  S11   C10  C09  C08    0.00   0.0  0
 JL4  CONST_18  S11   C07  C08  C09    0.00   0.0  0
 JL4  CONST_19  C04   N03  C02  C01  180.00   0.0  0
 JL4  CONST_20  C05   S06  C02  C01  180.00   0.0  0
 JL4  CONST_21  C12   C10  S11  C07  180.00   0.0  0
 JL4  CONST_22  C12   C10  C09  C08  180.00   0.0  0
 JL4  CONST_23  H081  C08  C09  C10  180.00   0.0  0
 JL4  CONST_24  H051  C05  S06  C02  180.00   0.0  0
 JL4  CONST_25  H091  C09  C08  C07  180.00   0.0  0
 JL4  CONST_26  H3    O14  C12  C10  180.00   0.0  0
 JL4  Var_01    O13   C12  C10  C09   -0.11  30.0  2
 JL4  Var_02    H013  C01  C02  N03  118.65  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
 JL4  plan-1  C10   0.020
 JL4  plan-1  C04   0.020
 JL4  plan-1  C07   0.020
 JL4  plan-1  C08   0.020
 JL4  plan-1  C09   0.020
 JL4  plan-1  S11   0.020
 JL4  plan-1  C12   0.020
 JL4  plan-1  H081  0.020
 JL4  plan-1  H091  0.020
 JL4  plan-2  C02   0.020
 JL4  plan-2  N03   0.020
 JL4  plan-2  C04   0.020
 JL4  plan-2  C05   0.020
 JL4  plan-2  S06   0.020
 JL4  plan-2  C07   0.020
 JL4  plan-2  H051  0.020
 JL4  plan-2  C01   0.020
 JL4  plan-3  C10   0.020
 JL4  plan-3  C12   0.020
 JL4  plan-3  O13   0.020
 JL4  plan-3  O14   0.020
 JL4  plan-3  H3    0.020

