# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 14:25:17 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1c(Cl)sc2ccc(Cl)cc12
#
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
 JQE  JQE  '2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid'  ligand  21  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JQE
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
 JQE  C1   C   CR5   0  -0.408  -1.7492  -1.0443  -0.3057
 JQE  C2   C   CR5   0   0.393  -0.9762   0.0527  -0.4640
 JQE  C12  C   CR6   0  -0.065   2.7564   0.0788  -0.0159
 JQE  C14  C   CR16  0  -0.208   2.9519  -1.2649   0.3147
 JQE  S3   S   S2    0   0.207  -0.8910  -2.4894   0.1235
 JQE  C4   C   CR56  0   0.074   0.4057  -0.2651  -0.2234
 JQE  C5   C   CR56  0  -0.140   0.6046  -1.6142   0.1069
 JQE  C6   C   CH2   0  -0.689  -1.4544   1.4118  -0.8337
 JQE  C7   C   C     0   0.529  -1.4785   2.3521   0.3486
 JQE  C8   C   CR16  0  -0.228   1.5065   0.5939  -0.2825
 JQE  CL9  CL  CL    0  -0.054  -3.4436  -1.1248  -0.4841
 JQE  C10  C   CR16  0  -0.272   1.8705  -2.1211   0.3770
 JQE  O11  O   OH1   0  -0.666  -1.8693   3.5663  -0.0134
 JQE  O13  O   O     0  -0.369  -1.1849   2.0493   1.4754
 JQE  CL5  CL  CL    0  -0.093   4.1353   1.1262  -0.0880
 JQE  H1   H   HCR6  0   0.306   3.9465  -1.6349   0.5210
 JQE  H2   H   HCH2  0   0.326  -0.8195   1.8423  -1.6140
 JQE  H3   H   HCH2  0   0.312  -2.4576   1.3858  -1.2594
 JQE  H4   H   HCR6  0   0.290   1.3848   1.6381  -0.5396
 JQE  H5   H   HCR6  0   0.266   2.0163  -3.1623   0.6309
 JQE  H6   H   HOH1  0   0.489  -1.8871   4.1547   0.7566

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
 JQE  S3   C5   aromatic  1.733  0.020  1.733
 JQE  S3   C1   aromatic  1.735  0.020  1.735
 JQE  C10  C5   aromatic  1.390  0.020  1.390
 JQE  C10  C14  aromatic  1.381  0.020  1.381
 JQE  C5   C4   aromatic  1.403  0.020  1.403
 JQE  C14  C12  aromatic  1.398  0.020  1.398
 JQE  C1   CL9  single    1.706  0.020  1.706
 JQE  C1   C2   aromatic  1.351  0.020  1.351
 JQE  C4   C2   aromatic  1.438  0.020  1.438
 JQE  C4   C8   aromatic  1.398  0.020  1.398
 JQE  C12  C8   aromatic  1.378  0.020  1.378
 JQE  C12  CL5  single    1.733  0.020  1.733
 JQE  C2   C6   single    1.487  0.020  1.487
 JQE  C6   C7   single    1.511  0.020  1.511
 JQE  C7   O13  double    1.203  0.020  1.203
 JQE  C7   O11  single    1.326  0.020  1.326
 JQE  C14  H1   single    0.930  0.020  1.080
 JQE  C6   H2   single    0.970  0.020  1.090
 JQE  C6   H3   single    0.970  0.020  1.090
 JQE  C8   H4   single    0.930  0.020  1.080
 JQE  C10  H5   single    0.930  0.020  1.080
 JQE  O11  H6   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
 JQE  CL9  C1   S3   118.56  3.000
 JQE  CL9  C1   C2   126.47  3.000
 JQE  S3   C1   C2   114.97  3.000
 JQE  C6   C2   C4   123.53  3.000
 JQE  C6   C2   C1   125.94  3.000
 JQE  C4   C2   C1   110.53  3.000
 JQE  CL5  C12  C8   119.19  3.000
 JQE  CL5  C12  C14  118.66  3.000
 JQE  C8   C12  C14  122.15  3.000
 JQE  H1   C14  C10  119.99  3.000
 JQE  H1   C14  C12  120.20  3.000
 JQE  C10  C14  C12  119.82  3.000
 JQE  C5   S3   C1    90.23  3.000
 JQE  C8   C4   C5   119.29  3.000
 JQE  C8   C4   C2   127.87  3.000
 JQE  C5   C4   C2   112.84  3.000
 JQE  C10  C5   C4   121.70  3.000
 JQE  C4   C5   S3   111.44  3.000
 JQE  C10  C5   S3   126.86  3.000
 JQE  H3   C6   H2   105.36  3.000
 JQE  H3   C6   C7   107.80  3.000
 JQE  H2   C6   C7   108.81  3.000
 JQE  H3   C6   C2   111.79  3.000
 JQE  H2   C6   C2   110.50  3.000
 JQE  C7   C6   C2   112.29  3.000
 JQE  O13  C7   O11  123.93  3.000
 JQE  O11  C7   C6   111.16  3.000
 JQE  O13  C7   C6   124.91  3.000
 JQE  H4   C8   C4   120.97  3.000
 JQE  H4   C8   C12  120.57  3.000
 JQE  C4   C8   C12  118.46  3.000
 JQE  H5   C10  C5   121.29  3.000
 JQE  H5   C10  C14  120.12  3.000
 JQE  C5   C10  C14  118.58  3.000
 JQE  H6   O11  C7   110.14  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
 JQE  CONST_01  C10  C5   S3   C1   180.00   0.0  0
 JQE  CONST_02  C4   C5   S3   C1     0.00   0.0  0
 JQE  CONST_03  C5   C4   C2   C1     0.00   0.0  0
 JQE  CONST_04  C8   C4   C2   C1   180.00   0.0  0
 JQE  CONST_05  C5   S3   C1   C2     0.00   0.0  0
 JQE  CONST_06  S3   C5   C4   C2     0.00   0.0  0
 JQE  CONST_07  C10  C5   C4   C2   180.00   0.0  0
 JQE  CONST_08  C12  C8   C4   C2   180.00   0.0  0
 JQE  CONST_09  C5   C10  C14  C12    0.00   0.0  0
 JQE  CONST_10  C5   C4   C8   C12    0.00   0.0  0
 JQE  CONST_11  S3   C5   C10  C14  180.00   0.0  0
 JQE  CONST_12  C4   C5   C10  C14    0.00   0.0  0
 JQE  CONST_13  C4   C8   C12  C14    0.00   0.0  0
 JQE  CONST_14  C8   C4   C5   S3   180.00   0.0  0
 JQE  CONST_15  C4   C2   C1   S3     0.00   0.0  0
 JQE  CONST_16  C10  C5   C4   C8     0.00   0.0  0
 JQE  CONST_17  C10  C14  C12  C8     0.00   0.0  0
 JQE  CONST_18  C6   C2   C1   S3   180.00   0.0  0
 JQE  CONST_19  CL9  C1   C2   C4   180.00   0.0  0
 JQE  CONST_20  CL5  C12  C8   C4   180.00   0.0  0
 JQE  CONST_21  CL9  C1   S3   C5   180.00   0.0  0
 JQE  CONST_22  C6   C2   C4   C5   180.00   0.0  0
 JQE  CONST_23  C8   C4   C2   C6     0.00   0.0  0
 JQE  CONST_24  CL5  C12  C14  C10  180.00   0.0  0
 JQE  CONST_25  H4   C8   C4   C2     0.00   0.0  0
 JQE  CONST_26  H5   C10  C14  C12  180.00   0.0  0
 JQE  CONST_27  H1   C14  C10  C5   180.00   0.0  0
 JQE  CONST_28  H6   O11  C7   C6   180.00   0.0  0
 JQE  Var_01    C7   C6   C2   C1   104.05  30.0  2
 JQE  Var_02    O13  C7   C6   C2    -1.95  30.0  3

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
 JQE  plan-1  C1   0.020
 JQE  plan-1  C2   0.020
 JQE  plan-1  C12  0.020
 JQE  plan-1  C14  0.020
 JQE  plan-1  S3   0.020
 JQE  plan-1  C4   0.020
 JQE  plan-1  C5   0.020
 JQE  plan-1  C6   0.020
 JQE  plan-1  C8   0.020
 JQE  plan-1  CL9  0.020
 JQE  plan-1  C10  0.020
 JQE  plan-1  CL5  0.020
 JQE  plan-1  H1   0.020
 JQE  plan-1  H4   0.020
 JQE  plan-1  H5   0.020
 JQE  plan-2  C6   0.020
 JQE  plan-2  C7   0.020
 JQE  plan-2  O11  0.020
 JQE  plan-2  O13  0.020
 JQE  plan-2  H6   0.020

