# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 01:33:14 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1\C=C\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
 EH2  EH2  '2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid'  ligand  26  16  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EH2
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
 EH2  C4   C  CR6   0  -0.123  -2.4307   0.3107  -0.0159
 EH2  C5   C  C1    0  -0.236   1.0489  -0.9338  -0.1688
 EH2  C7   C  CR6   0   0.125  -1.3676  -0.5918   0.2027
 EH2  C8   C  CR15  0  -0.461   4.6825   0.3590   0.4237
 EH2  C13  C  CR16  0  -0.249  -3.7417  -0.1694  -0.0772
 EH2  C15  C  CR16  0  -0.253  -4.0235  -1.5163   0.0618
 EH2  C1   C  C     0   0.519  -2.1879   1.7629  -0.2194
 EH2  C11  C  CR15  0  -0.173   4.7673  -0.8006  -0.2846
 EH2  C14  C  CR16  0  -0.314  -1.6814  -1.9482   0.3418
 EH2  C16  C  CR16  0  -0.227  -2.9828  -2.4107   0.2652
 EH2  C2   C  C1    0  -0.303   0.0404  -0.1946   0.3151
 EH2  C3   C  CR5   0  -0.164   2.4559  -0.6242  -0.0532
 EH2  C9   C  CR15  0  -0.243   3.4947  -1.3625  -0.5588
 EH2  O10  O  OH1   0  -0.595  -3.2932   2.4284  -0.5360
 EH2  O12  O  O     0  -0.436  -1.1159   2.3117  -0.1220
 EH2  S6   S  S2    0   0.206   3.0560   0.7761   0.7670
 EH2  H1   H  H     0   0.267   0.8360  -1.8429  -0.7226
 EH2  H3   H  HCR6  0   0.273  -4.5618   0.5144  -0.2405
 EH2  H4   H  HCR6  0   0.267  -5.0472  -1.8620   0.0139
 EH2  H5   H  HCR5  0   0.270   5.7032  -1.2392  -0.5988
 EH2  H6   H  HCR6  0   0.265  -0.8853  -2.6524   0.5445
 EH2  H7   H  HCR6  0   0.269  -3.1832  -3.4677   0.3820
 EH2  H8   H  H     0   0.264   0.2584   0.7351   0.8224
 EH2  H9   H  HCR5  0   0.267   3.3440  -2.2806  -1.1098
 EH2  H10  H  HOH1  0   0.488  -3.0854   3.3686  -0.6409
 EH2  H2   H  HCR5  0   0.299   5.4873   0.9934   0.7621

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
 EH2  C8   S6   aromatic  1.714  0.020  1.714
 EH2  C8   C11  aromatic  1.362  0.020  1.362
 EH2  S6   C3   aromatic  1.730  0.020  1.730
 EH2  C11  C9   aromatic  1.418  0.020  1.418
 EH2  C14  C16  aromatic  1.383  0.020  1.383
 EH2  C14  C7   aromatic  1.399  0.020  1.399
 EH2  C3   C9   aromatic  1.371  0.020  1.371
 EH2  C3   C5   single    1.445  0.020  1.445
 EH2  C16  C15  aromatic  1.387  0.020  1.387
 EH2  C2   C5   double    1.341  0.020  1.341
 EH2  C2   C7   single    1.467  0.020  1.467
 EH2  C7   C4   aromatic  1.411  0.020  1.411
 EH2  C15  C13  aromatic  1.383  0.020  1.383
 EH2  C4   C13  aromatic  1.398  0.020  1.398
 EH2  C4   C1   single    1.486  0.020  1.486
 EH2  C1   O12  double    1.208  0.020  1.208
 EH2  C1   O10  single    1.329  0.020  1.329
 EH2  C5   H1   single    0.930  0.020  1.080
 EH2  C8   H2   single    0.930  0.020  1.080
 EH2  C13  H3   single    0.930  0.020  1.080
 EH2  C15  H4   single    0.930  0.020  1.080
 EH2  C11  H5   single    0.930  0.020  1.080
 EH2  C14  H6   single    0.930  0.020  1.080
 EH2  C16  H7   single    0.930  0.020  1.080
 EH2  C2   H8   single    0.930  0.020  1.080
 EH2  C9   H9   single    0.930  0.020  1.080
 EH2  O10  H10  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
 EH2  C1   C4   C13  118.87  3.000
 EH2  C1   C4   C7   121.53  3.000
 EH2  C13  C4   C7   119.58  3.000
 EH2  H1   C5   C3   114.27  3.000
 EH2  H1   C5   C2   119.89  3.000
 EH2  C3   C5   C2   125.82  3.000
 EH2  C2   C7   C14  118.04  3.000
 EH2  C2   C7   C4   124.15  3.000
 EH2  C14  C7   C4   117.80  3.000
 EH2  H2   C8   S6   120.13  3.000
 EH2  H2   C8   C11  128.12  3.000
 EH2  S6   C8   C11  111.75  3.000
 EH2  H3   C13  C15  118.49  3.000
 EH2  H3   C13  C4   120.09  3.000
 EH2  C15  C13  C4   121.42  3.000
 EH2  H4   C15  C16  120.70  3.000
 EH2  H4   C15  C13  119.98  3.000
 EH2  C16  C15  C13  119.33  3.000
 EH2  O12  C1   O10  121.99  3.000
 EH2  O10  C1   C4   112.72  3.000
 EH2  O12  C1   C4   125.29  3.000
 EH2  H5   C11  C9   124.09  3.000
 EH2  H5   C11  C8   123.44  3.000
 EH2  C9   C11  C8   112.47  3.000
 EH2  H6   C14  C16  119.01  3.000
 EH2  H6   C14  C7   118.98  3.000
 EH2  C16  C14  C7   121.98  3.000
 EH2  H7   C16  C14  119.66  3.000
 EH2  H7   C16  C15  120.44  3.000
 EH2  C14  C16  C15  119.89  3.000
 EH2  H8   C2   C7   117.53  3.000
 EH2  H8   C2   C5   119.45  3.000
 EH2  C7   C2   C5   123.02  3.000
 EH2  S6   C3   C9   110.35  3.000
 EH2  C9   C3   C5   126.35  3.000
 EH2  S6   C3   C5   123.30  3.000
 EH2  H9   C9   C3   122.65  3.000
 EH2  H9   C9   C11  124.06  3.000
 EH2  C3   C9   C11  113.29  3.000
 EH2  H10  O10  C1   109.49  3.000
 EH2  C3   S6   C8    92.14  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
 EH2  CONST_01  C16  C14  C7   C4      0.00   0.0  0
 EH2  CONST_02  C16  C15  C13  C4      0.00   0.0  0
 EH2  CONST_03  C15  C16  C14  C7      0.00   0.0  0
 EH2  CONST_04  C15  C13  C4   C7      0.00   0.0  0
 EH2  CONST_05  C9   C3   S6   C8      0.00   0.0  0
 EH2  CONST_06  C3   C9   C11  C8      0.00   0.0  0
 EH2  CONST_07  C14  C16  C15  C13     0.00   0.0  0
 EH2  CONST_08  C14  C7   C4   C13     0.00   0.0  0
 EH2  CONST_09  C3   S6   C8   C11     0.00   0.0  0
 EH2  CONST_10  S6   C3   C9   C11     0.00   0.0  0
 EH2  CONST_11  S6   C8   C11  C9      0.00   0.0  0
 EH2  CONST_12  C8   S6   C3   C5    180.00   0.0  0
 EH2  CONST_13  C11  C9   C3   C5    180.00   0.0  0
 EH2  CONST_14  C2   C7   C4   C13   180.00   0.0  0
 EH2  CONST_15  C1   C4   C13  C15   180.00   0.0  0
 EH2  CONST_16  C14  C7   C4   C1    180.00   0.0  0
 EH2  CONST_17  C2   C7   C14  C16   180.00   0.0  0
 EH2  CONST_18  H6   C14  C7   C4    180.00   0.0  0
 EH2  CONST_19  H4   C15  C13  C4    180.00   0.0  0
 EH2  CONST_20  H7   C16  C14  C7    180.00   0.0  0
 EH2  CONST_21  H3   C13  C4   C7    180.00   0.0  0
 EH2  CONST_22  H9   C9   C11  C8    180.00   0.0  0
 EH2  CONST_23  H2   C8   S6   C3    180.00   0.0  0
 EH2  CONST_24  H5   C11  C9   C3    180.00   0.0  0
 EH2  CONST_25  H10  O10  C1   C4    180.00   0.0  0
 EH2  Var_01    C3   C5   C2   C7   -177.80   0.0  2
 EH2  Var_02    C5   C2   C7   C4   -143.42  30.0  2
 EH2  Var_03    O12  C1   C4   C7     -5.73  30.0  2
 EH2  Var_04    S6   C3   C5   C2      0.79  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
 EH2  plan-1  C5   0.020
 EH2  plan-1  C8   0.020
 EH2  plan-1  C11  0.020
 EH2  plan-1  C3   0.020
 EH2  plan-1  C9   0.020
 EH2  plan-1  S6   0.020
 EH2  plan-1  H5   0.020
 EH2  plan-1  H9   0.020
 EH2  plan-1  H2   0.020
 EH2  plan-2  C4   0.020
 EH2  plan-2  C7   0.020
 EH2  plan-2  C13  0.020
 EH2  plan-2  C15  0.020
 EH2  plan-2  C1   0.020
 EH2  plan-2  C14  0.020
 EH2  plan-2  C16  0.020
 EH2  plan-2  C2   0.020
 EH2  plan-2  H3   0.020
 EH2  plan-2  H4   0.020
 EH2  plan-2  H6   0.020
 EH2  plan-2  H7   0.020
 EH2  plan-3  C4   0.020
 EH2  plan-3  C1   0.020
 EH2  plan-3  O10  0.020
 EH2  plan-3  O12  0.020
 EH2  plan-3  H10  0.020
 EH2  plan-4  C5   0.020
 EH2  plan-4  C7   0.020
 EH2  plan-4  C2   0.020
 EH2  plan-4  C3   0.020
 EH2  plan-4  H1   0.020
 EH2  plan-4  H8   0.020

