# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 11:11:57 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  14  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 PERFECT
;

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   0.193   0.9267   1.3849  -0.0287
 60P  C02   C  CR5    0  -0.393  -0.1364   0.0277  -0.0373
 60P  C03   C  CR5    0   0.158   0.5574  -1.1544   0.0148
 60P  C04   C  CR15   0  -0.224   1.9660  -0.9349   0.0614
 60P  C05   C  CR15   0  -0.469   2.3097   0.3836   0.0441
 60P  C06   C  CH3    0  -0.711  -0.0419  -2.5275   0.0201
 60P  C07   C  C      0   0.390  -1.6086   0.3140  -0.0979
 60P  O08   O  O      0  -0.580  -2.3795  -0.6626  -0.1101
 60P  O09   O  OC    -1  -0.606  -1.9123   1.5244  -0.1308
 60P  H041  H  HCR5   0   0.256   2.6896  -1.7382   0.1070
 60P  H051  H  HCR5   0   0.284   3.3035   0.8048   0.0711
 60P  H061  H  HCH3   0   0.237  -0.5854  -2.7325  -0.9020
 60P  H062  H  HCH3   0   0.227   0.7382  -3.2811   0.1238
 60P  H063  H  HCH3   0   0.238  -0.7505  -2.6563   0.8366

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    1.498  0.020  1.498
 60P  C04  C03   aromatic  1.426  0.020  1.426
 60P  C04  C05   aromatic  1.363  0.020  1.363
 60P  C03  C02   aromatic  1.372  0.020  1.372
 60P  C05  S01   aromatic  1.709  0.020  1.709
 60P  O08  C07   deloc     1.244  0.020  1.244
 60P  C02  C07   single    1.501  0.020  1.501
 60P  C02  S01   aromatic  1.724  0.020  1.724
 60P  C07  O09   deloc     1.248  0.020  1.248
 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

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    92.18  3.000
 60P  C07   C02  C03   131.46  3.000
 60P  C07   C02  S01   117.06  3.000
 60P  C03   C02  S01   111.49  3.000
 60P  C06   C03  C04   122.41  3.000
 60P  C04   C03  C02   111.60  3.000
 60P  C06   C03  C02   125.99  3.000
 60P  H041  C04  C05   123.39  3.000
 60P  H041  C04  C03   123.19  3.000
 60P  C05   C04  C03   113.42  3.000
 60P  H051  C05  C04   127.53  3.000
 60P  H051  C05  S01   121.16  3.000
 60P  C04   C05  S01   111.31  3.000
 60P  H063  C06  H062  108.23  3.000
 60P  H063  C06  H061  106.72  3.000
 60P  H062  C06  H061  107.91  3.000
 60P  H063  C06  C03   111.80  3.000
 60P  H062  C06  C03   110.36  3.000
 60P  H061  C06  C03   111.64  3.000
 60P  O09   C07  O08   127.59  3.000
 60P  O09   C07  C02   115.13  3.000
 60P  O08   C07  C02   117.28  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
 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  Var_01    O08   C07  C02  S01  179.70  30.0  2
 60P  Var_02    H061  C06  C03  C02   63.20  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

