# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 20:36:25 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  20  14  .  2022-07-25  2022-07-26
;
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  -2.5548  -0.3385  -0.0041
 JL4  C02   C  CR5    0   0.056   3.4758  -0.5402  -0.0210
 JL4  N03   N  N      0  -0.402   2.2676  -0.9954   0.0017
 JL4  C04   C  CR5    0   0.367   1.3362   0.0114  -0.0368
 JL4  C05   C  CR15   0  -0.579   1.8601   1.2695  -0.0905
 JL4  S06   S  S2     0   0.227   3.5693   1.1889  -0.0927
 JL4  C07   C  CR5    0  -0.245  -0.0729  -0.3396  -0.0169
 JL4  C08   C  CR15   0  -0.218  -0.6084  -1.6008   0.0345
 JL4  C09   C  CR15   0  -0.197  -2.0246  -1.5947   0.0411
 JL4  S11   S  S2     0   0.215  -1.3162   0.8541  -0.0558
 JL4  C12   C  C      0   0.394  -3.9877   0.1151  -0.0137
 JL4  O13   O  O      0  -0.584  -4.8521  -0.7775   0.0189
 JL4  O14   O  OC    -1  -0.598  -4.1517   1.3499  -0.0549
 JL4  H013  H  HCH3   0   0.267   5.2968  -1.2449  -0.8958
 JL4  H011  H  HCH3   0   0.267   5.3351  -1.1306   0.8583
 JL4  H012  H  HCH3   0   0.267   4.4219  -2.4303   0.0809
 JL4  H051  H  HCR5   0   0.303   1.3413   2.2154  -0.1277
 JL4  H081  H  HCR5   0   0.258  -0.0028  -2.4955   0.0660
 JL4  H091  H  HCR5   0   0.256  -2.6325  -2.4877   0.0786
 JL4  C01   C  CH3    0  -0.731   4.7019  -1.3819   0.0074

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  1.364  0.020  1.364
 JL4  C10  S11   aromatic  1.720  0.020  1.720
 JL4  C10  C12   single    1.503  0.020  1.503
 JL4  C01  C02   single    1.488  0.020  1.488
 JL4  C02  N03   aromatic  1.291  0.020  1.291
 JL4  C02  S06   aromatic  1.733  0.020  1.733
 JL4  N03  C04   aromatic  1.372  0.020  1.372
 JL4  C04  C05   aromatic  1.364  0.020  1.364
 JL4  C04  C07   single    1.452  0.020  1.452
 JL4  C05  S06   aromatic  1.711  0.020  1.711
 JL4  C07  C08   aromatic  1.371  0.020  1.371
 JL4  C07  S11   aromatic  1.724  0.020  1.724
 JL4  C08  C09   aromatic  1.416  0.020  1.416
 JL4  C12  O13   deloc     1.243  0.020  1.243
 JL4  C12  O14   deloc     1.246  0.020  1.246
 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

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   118.49  3.000
 JL4  C12   C10  C09   130.44  3.000
 JL4  S11   C10  C09   111.08  3.000
 JL4  S06   C02  N03   113.76  3.000
 JL4  S06   C02  C01   121.39  3.000
 JL4  N03   C02  C01   124.85  3.000
 JL4  C04   N03  C02   112.09  3.000
 JL4  C07   C04  C05   126.60  3.000
 JL4  C07   C04  N03   118.74  3.000
 JL4  C05   C04  N03   114.66  3.000
 JL4  H051  C05  S06   121.42  3.000
 JL4  H051  C05  C04   128.69  3.000
 JL4  S06   C05  C04   109.89  3.000
 JL4  C05   S06  C02    89.60  3.000
 JL4  S11   C07  C08   110.86  3.000
 JL4  S11   C07  C04   122.14  3.000
 JL4  C08   C07  C04   127.00  3.000
 JL4  H081  C08  C09   124.31  3.000
 JL4  H081  C08  C07   122.93  3.000
 JL4  C09   C08  C07   112.75  3.000
 JL4  H091  C09  C08   123.98  3.000
 JL4  H091  C09  C10   122.91  3.000
 JL4  C08   C09  C10   113.10  3.000
 JL4  C07   S11  C10    92.21  3.000
 JL4  O14   C12  O13   128.37  3.000
 JL4  O14   C12  C10   115.13  3.000
 JL4  O13   C12  C10   116.49  3.000
 JL4  H012  C01  H011  108.60  3.000
 JL4  H012  C01  H013  108.52  3.000
 JL4  H011  C01  H013  107.50  3.000
 JL4  H012  C01  C02   109.54  3.000
 JL4  H011  C01  C02   111.30  3.000
 JL4  H013  C01  C02   111.28  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  Var_01    O13   C12  C10  C09   -0.32  30.0  2
 JL4  Var_02    H013  C01  C02  N03  118.26  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

