# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 17:55:18 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-chloranyl-~{N}-oxidanyl-1-benzothiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)c1sc2cccc(Cl)c2c1
#
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
 FF2  FF2  4-chloranyl-~{N}-oxidanyl-1-benzothiophene-2-carboxamide  ligand  20  14  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FF2
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
 FF2  O01  O   O     0  -0.443   2.8882  -1.7181   0.4561
 FF2  C02  C   C     0   0.519   2.6550  -0.5714   0.1302
 FF2  N03  N   NH1   0  -0.392   3.6044   0.3367  -0.1951
 FF2  O04  O   OH1   0  -0.534   4.8879  -0.1009  -0.3290
 FF2  C05  C   CR5   0  -0.323   1.2728  -0.0394   0.1007
 FF2  C06  C   CR15  0  -0.215   0.1645  -0.8177   0.0481
 FF2  C07  C   CR56  0   0.352  -1.0394  -0.0528   0.0299
 FF2  C08  C   CR6   0  -0.142  -2.3732  -0.4767  -0.0268
 FF2  CL1  CL  CL    0  -0.115  -2.7160  -2.1687  -0.0972
 FF2  C10  C   CR16  0  -0.214  -3.4011   0.4378  -0.0274
 FF2  C11  C   CR16  0  -0.278  -3.1159   1.8082   0.0294
 FF2  C12  C   CR16  0  -0.265  -1.8180   2.2713   0.0853
 FF2  C13  C   CR56  0  -0.243  -0.7915   1.3307   0.0828
 FF2  S14  S   S2    0   0.264   0.9036   1.6588   0.1578
 FF2  H1   H   HNH1  0   0.419   3.3904   1.1295  -0.7870
 FF2  H2   H   HOH1  0   0.482   5.3554   0.2156   0.4545
 FF2  H3   H   HCR5  0   0.282   0.2015  -1.8967   0.0131
 FF2  H4   H   HCR6  0   0.287  -4.4283   0.1028  -0.0720
 FF2  H5   H   HCR6  0   0.279  -3.9354   2.5136   0.0279
 FF2  H6   H   HCR6  0   0.281  -1.6071   3.3311   0.1275

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
 FF2  C12  C11  aromatic  1.379  0.020  1.379
 FF2  C12  C13  aromatic  1.392  0.020  1.392
 FF2  C11  C10  aromatic  1.401  0.020  1.401
 FF2  S14  C13  aromatic  1.728  0.020  1.728
 FF2  S14  C05  aromatic  1.739  0.020  1.739
 FF2  C13  C07  aromatic  1.407  0.020  1.407
 FF2  C10  C08  aromatic  1.376  0.020  1.376
 FF2  N03  O04  single    1.363  0.020  1.363
 FF2  N03  C02  single    1.353  0.020  1.353
 FF2  C07  C08  aromatic  1.401  0.020  1.401
 FF2  C07  C06  aromatic  1.427  0.020  1.427
 FF2  C05  C02  single    1.481  0.020  1.481
 FF2  C05  C06  aromatic  1.355  0.020  1.355
 FF2  C08  CL1  single    1.728  0.020  1.728
 FF2  C02  O01  double    1.215  0.020  1.215
 FF2  N03  H1   single    0.890  0.020  1.040
 FF2  O04  H2   single    0.850  0.020  0.980
 FF2  C06  H3   single    0.930  0.020  1.080
 FF2  C10  H4   single    0.930  0.020  1.080
 FF2  C11  H5   single    0.930  0.020  1.080
 FF2  C12  H6   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
 FF2  C05  C02  N03  114.13  3.000
 FF2  C05  C02  O01  121.57  3.000
 FF2  N03  C02  O01  124.28  3.000
 FF2  H1   N03  O04  113.15  3.000
 FF2  H1   N03  C02  121.18  3.000
 FF2  O04  N03  C02  117.96  3.000
 FF2  H2   O04  N03  105.73  3.000
 FF2  S14  C05  C06  112.86  3.000
 FF2  C06  C05  C02  123.88  3.000
 FF2  S14  C05  C02  123.25  3.000
 FF2  H3   C06  C07  124.34  3.000
 FF2  H3   C06  C05  123.15  3.000
 FF2  C07  C06  C05  112.50  3.000
 FF2  C13  C07  C08  117.85  3.000
 FF2  C08  C07  C06  129.93  3.000
 FF2  C13  C07  C06  112.22  3.000
 FF2  C10  C08  CL1  120.18  3.000
 FF2  CL1  C08  C07  119.14  3.000
 FF2  C10  C08  C07  120.68  3.000
 FF2  H4   C10  C11  119.87  3.000
 FF2  H4   C10  C08  120.26  3.000
 FF2  C11  C10  C08  119.88  3.000
 FF2  H5   C11  C12  119.62  3.000
 FF2  H5   C11  C10  118.94  3.000
 FF2  C12  C11  C10  121.44  3.000
 FF2  H6   C12  C13  121.22  3.000
 FF2  H6   C12  C11  120.94  3.000
 FF2  C13  C12  C11  117.84  3.000
 FF2  S14  C13  C12  126.50  3.000
 FF2  S14  C13  C07  111.18  3.000
 FF2  C12  C13  C07  122.32  3.000
 FF2  C13  S14  C05   91.23  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
 FF2  CONST_01  C12  C13  S14  C05  180.00   0.0  0
 FF2  CONST_02  C07  C13  S14  C05    0.00   0.0  0
 FF2  CONST_03  C13  C07  C06  C05    0.00   0.0  0
 FF2  CONST_04  C08  C07  C06  C05  180.00   0.0  0
 FF2  CONST_05  C12  C13  C07  C06  180.00   0.0  0
 FF2  CONST_06  S14  C13  C07  C06    0.00   0.0  0
 FF2  CONST_07  C10  C08  C07  C06  180.00   0.0  0
 FF2  CONST_08  C13  S14  C05  C06    0.00   0.0  0
 FF2  CONST_09  C11  C12  C13  C07    0.00   0.0  0
 FF2  CONST_10  C11  C10  C08  C07    0.00   0.0  0
 FF2  CONST_11  S14  C05  C06  C07    0.00   0.0  0
 FF2  CONST_12  C12  C11  C10  C08    0.00   0.0  0
 FF2  CONST_13  C12  C13  C07  C08    0.00   0.0  0
 FF2  CONST_14  S14  C13  C07  C08  180.00   0.0  0
 FF2  CONST_15  C13  C12  C11  C10    0.00   0.0  0
 FF2  CONST_16  C13  C07  C08  C10    0.00   0.0  0
 FF2  CONST_17  S14  C13  C12  C11  180.00   0.0  0
 FF2  CONST_18  C13  S14  C05  C02  180.00   0.0  0
 FF2  CONST_19  C07  C06  C05  C02  180.00   0.0  0
 FF2  CONST_20  CL1  C08  C07  C06    0.00   0.0  0
 FF2  CONST_21  C11  C10  C08  CL1  180.00   0.0  0
 FF2  CONST_22  C13  C07  C08  CL1  180.00   0.0  0
 FF2  CONST_23  H6   C12  C13  C07  180.00   0.0  0
 FF2  CONST_24  H4   C10  C08  C07  180.00   0.0  0
 FF2  CONST_25  H5   C11  C10  C08  180.00   0.0  0
 FF2  CONST_26  H3   C06  C07  C08    0.00   0.0  0
 FF2  CONST_27  C05  C02  N03  O04  180.00   0.0  0
 FF2  CONST_29  O04  N03  C02  O01    0.00   0.0  0
 FF2  Var_01    S14  C05  C02  O01  159.38  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
 FF2  plan-1  C02  0.020
 FF2  plan-1  C05  0.020
 FF2  plan-1  C06  0.020
 FF2  plan-1  C07  0.020
 FF2  plan-1  C08  0.020
 FF2  plan-1  CL1  0.020
 FF2  plan-1  C10  0.020
 FF2  plan-1  C11  0.020
 FF2  plan-1  C12  0.020
 FF2  plan-1  C13  0.020
 FF2  plan-1  S14  0.020
 FF2  plan-1  H3   0.020
 FF2  plan-1  H4   0.020
 FF2  plan-1  H5   0.020
 FF2  plan-1  H6   0.020
 FF2  plan-2  O01  0.020
 FF2  plan-2  C02  0.020
 FF2  plan-2  N03  0.020
 FF2  plan-2  O04  0.020
 FF2  plan-2  C05  0.020
 FF2  plan-2  H1   0.020

