# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 19:05:31 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 3-methylthiophene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccsc1C(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
 60P  60P  '3-methylthiophene-2-carboxylic acid'  ligand  15  9  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_60P
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
 60P  S01   S  S2    0   0.265   0.9241   1.3783  -0.0298
 60P  C02   C  CR5   0  -0.384  -0.1432   0.0223  -0.0435
 60P  C03   C  CR5   0   0.202   0.5400  -1.1730  -0.0053
 60P  C04   C  CR15  0  -0.213   1.9422  -0.9572   0.0349
 60P  C05   C  CR15  0  -0.442   2.2869   0.3623   0.0265
 60P  C06   C  CH3   0  -0.722  -0.0681  -2.5386  -0.0063
 60P  C07   C  C     0   0.513  -1.5875   0.2154  -0.0902
 60P  O08   O  O     0  -0.438  -2.4009  -0.6787  -0.1069
 60P  O09   O  OH1   0  -0.606  -1.9128   1.5056  -0.1122
 60P  H041  H  HCR5  0   0.275   2.6641  -1.7607   0.0692
 60P  H051  H  HCR5  0   0.306   3.2810   0.7824   0.0511
 60P  H061  H  HCH3  0   0.253  -0.6515  -2.7151  -0.9097
 60P  H062  H  HCH3  0   0.247   0.7100  -3.2975   0.0481
 60P  H063  H  HCH3  0   0.253  -0.7402  -2.6793   0.8395
 60P  H1    H  HOH1  0   0.490  -2.8757   1.6077  -0.1425

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
 60P  C06  C03   single    1.495  0.020  1.495
 60P  C04  C03   aromatic  1.419  0.020  1.419
 60P  C04  C05   aromatic  1.364  0.020  1.364
 60P  C03  C02   aromatic  1.377  0.020  1.377
 60P  C05  S01   aromatic  1.701  0.020  1.701
 60P  O08  C07   double    1.209  0.020  1.209
 60P  C02  C07   single    1.458  0.020  1.458
 60P  C02  S01   aromatic  1.726  0.020  1.726
 60P  C07  O09   single    1.331  0.020  1.331
 60P  C04  H041  single    0.930  0.020  1.080
 60P  C05  H051  single    0.930  0.020  1.080
 60P  C06  H061  single    0.970  0.020  1.090
 60P  C06  H062  single    0.970  0.020  1.090
 60P  C06  H063  single    0.970  0.020  1.090
 60P  O09  H1    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
 60P  C05   S01  C02    91.52  3.000
 60P  C07   C02  C03   127.39  3.000
 60P  C07   C02  S01   120.59  3.000
 60P  C03   C02  S01   112.02  3.000
 60P  C06   C03  C04   122.74  3.000
 60P  C04   C03  C02   111.03  3.000
 60P  C06   C03  C02   126.23  3.000
 60P  H041  C04  C05   123.41  3.000
 60P  H041  C04  C03   123.21  3.000
 60P  C05   C04  C03   113.37  3.000
 60P  H051  C05  C04   127.53  3.000
 60P  H051  C05  S01   120.41  3.000
 60P  C04   C05  S01   112.06  3.000
 60P  H063  C06  H062  108.20  3.000
 60P  H063  C06  H061  107.00  3.000
 60P  H062  C06  H061  108.13  3.000
 60P  H063  C06  C03   111.62  3.000
 60P  H062  C06  C03   110.25  3.000
 60P  H061  C06  C03   111.48  3.000
 60P  O09   C07  O08   123.53  3.000
 60P  O09   C07  C02   111.79  3.000
 60P  O08   C07  C02   124.68  3.000
 60P  H1    O09  C07   110.22  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
 60P  CONST_01  C03   C04  C05  S01    0.00   0.0  0
 60P  CONST_02  C04   C03  C02  S01    0.00   0.0  0
 60P  CONST_03  C05   C04  C03  C02    0.00   0.0  0
 60P  CONST_04  C04   C05  S01  C02    0.00   0.0  0
 60P  CONST_05  C05   S01  C02  C03    0.00   0.0  0
 60P  CONST_06  C06   C03  C02  S01  180.00   0.0  0
 60P  CONST_07  C07   C02  C03  C04  180.00   0.0  0
 60P  CONST_08  C06   C03  C04  C05  180.00   0.0  0
 60P  CONST_09  C07   C02  S01  C05  180.00   0.0  0
 60P  CONST_10  H041  C04  C05  S01  180.00   0.0  0
 60P  CONST_11  H051  C05  S01  C02  180.00   0.0  0
 60P  CONST_12  H1    O09  C07  C02  180.00   0.0  0
 60P  Var_01    O08   C07  C02  S01  179.75  30.0  2
 60P  Var_02    H061  C06  C03  C02   60.96  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
 60P  plan-1  S01   0.020
 60P  plan-1  C02   0.020
 60P  plan-1  C03   0.020
 60P  plan-1  C04   0.020
 60P  plan-1  C05   0.020
 60P  plan-1  C06   0.020
 60P  plan-1  C07   0.020
 60P  plan-1  H041  0.020
 60P  plan-1  H051  0.020
 60P  plan-2  C02   0.020
 60P  plan-2  C07   0.020
 60P  plan-2  O08   0.020
 60P  plan-2  O09   0.020
 60P  plan-2  H1    0.020

