# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:44:05 2022
#   Inital geometry file: a 52 line input string
#   Ligand name: 1-benzothiophene-7-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc2ccsc12
#
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
 KZ2  KZ2  '1-benzothiophene-7-carboxylic acid'  ligand  17  12  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KZ2
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
 KZ2  C7  C  CR16   0  -0.245  86.6911  42.0047  110.8784
 KZ2  C6  C  CR16   0  -0.333  86.9124  42.9729  111.8373
 KZ2  C8  C  CR16   0  -0.324  85.6741  41.0589  111.0432
 KZ2  C3  C  CR15   0  -0.476  85.2166  43.6277  115.0192
 KZ2  C1  C  CR6    0  -0.102  84.8542  41.0557  112.1603
 KZ2  C2  C  CR56   0  -0.238  85.0868  42.0401  113.1250
 KZ2  C5  C  CR56   0   0.192  86.1063  43.0007  112.9805
 KZ2  O1  O  OC    -1  -0.580  83.0691  40.1649  113.3807
 KZ2  C   C  C      0   0.411  83.7463  40.0316  112.3399
 KZ2  O   O  O      0  -0.577  83.6156  39.1696  111.4552
 KZ2  C4  C  CR15   0  -0.211  86.1578  43.9070  114.0920
 KZ2  S   S  S2     0   0.199  84.2181  42.2692  114.6108
 KZ2  H1  H  HCR6   0   0.247  87.3092  41.9751  109.9902
 KZ2  H2  H  HCR6   0   0.250  87.7001  43.7058  111.7118
 KZ2  H3  H  HCR6   0   0.244  85.5138  40.3065  110.2822
 KZ2  H4  H  HCR5   0   0.283  85.0461  44.1579  115.9449
 KZ2  H6  H  HCR5   0   0.260  86.8694  44.7173  114.1728

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
 KZ2  C7  C8  aromatic  1.399  0.020  1.399
 KZ2  C7  C6  aromatic  1.380  0.020  1.380
 KZ2  C8  C1  aromatic  1.386  0.020  1.386
 KZ2  O   C   deloc     1.242  0.020  1.242
 KZ2  C6  C5  aromatic  1.399  0.020  1.399
 KZ2  C1  C   single    1.519  0.020  1.519
 KZ2  C1  C2  aromatic  1.398  0.020  1.398
 KZ2  C   O1  deloc     1.249  0.020  1.249
 KZ2  C5  C2  aromatic  1.408  0.020  1.408
 KZ2  C5  C4  aromatic  1.435  0.020  1.435
 KZ2  C2  S   aromatic  1.736  0.020  1.736
 KZ2  C4  C3  aromatic  1.350  0.020  1.350
 KZ2  S   C3  aromatic  1.735  0.020  1.735
 KZ2  C7  H1  single    0.930  0.020  1.080
 KZ2  C6  H2  single    0.930  0.020  1.080
 KZ2  C8  H3  single    0.930  0.020  1.080
 KZ2  C3  H4  single    0.930  0.020  1.080
 KZ2  C4  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
 KZ2  H1  C7  C8  119.56  3.000
 KZ2  H1  C7  C6  119.84  3.000
 KZ2  C8  C7  C6  120.60  3.000
 KZ2  H2  C6  C5  120.01  3.000
 KZ2  H2  C6  C7  120.71  3.000
 KZ2  C5  C6  C7  119.28  3.000
 KZ2  H3  C8  C1  118.53  3.000
 KZ2  H3  C8  C7  119.67  3.000
 KZ2  C1  C8  C7  121.79  3.000
 KZ2  H4  C3  S   119.68  3.000
 KZ2  H4  C3  C4  126.65  3.000
 KZ2  S   C3  C4  113.67  3.000
 KZ2  C   C1  C2  120.96  3.000
 KZ2  C2  C1  C8  117.15  3.000
 KZ2  C   C1  C8  121.89  3.000
 KZ2  S   C2  C5  111.10  3.000
 KZ2  S   C2  C1  126.89  3.000
 KZ2  C5  C2  C1  122.01  3.000
 KZ2  C4  C5  C2  112.16  3.000
 KZ2  C4  C5  C6  128.67  3.000
 KZ2  C2  C5  C6  119.17  3.000
 KZ2  O   C   O1  127.64  3.000
 KZ2  O1  C   C1  114.96  3.000
 KZ2  O   C   C1  117.41  3.000
 KZ2  H6  C4  C5  123.69  3.000
 KZ2  H6  C4  C3  124.21  3.000
 KZ2  C5  C4  C3  112.10  3.000
 KZ2  C2  S   C3   90.96  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
 KZ2  CONST_01  C2  C1  C8  C7    0.00   0.0  0
 KZ2  CONST_02  C2  C5  C6  C7    0.00   0.0  0
 KZ2  CONST_03  C4  C5  C6  C7  180.00   0.0  0
 KZ2  CONST_04  C1  C8  C7  C6    0.00   0.0  0
 KZ2  CONST_05  C1  C2  C5  C6    0.00   0.0  0
 KZ2  CONST_06  S   C2  C5  C6  180.00   0.0  0
 KZ2  CONST_07  C3  C4  C5  C6  180.00   0.0  0
 KZ2  CONST_08  C5  C6  C7  C8    0.00   0.0  0
 KZ2  CONST_09  C5  C2  C1  C8    0.00   0.0  0
 KZ2  CONST_10  S   C2  C1  C8  180.00   0.0  0
 KZ2  CONST_11  C2  C5  C4  C3    0.00   0.0  0
 KZ2  CONST_12  C1  C2  S   C3  180.00   0.0  0
 KZ2  CONST_13  C5  C2  S   C3    0.00   0.0  0
 KZ2  CONST_14  C4  C5  C2  C1  180.00   0.0  0
 KZ2  CONST_15  C4  C3  S   C2    0.00   0.0  0
 KZ2  CONST_16  S   C3  C4  C5    0.00   0.0  0
 KZ2  CONST_17  S   C2  C5  C4    0.00   0.0  0
 KZ2  CONST_18  C   C1  C8  C7  180.00   0.0  0
 KZ2  CONST_19  C   C1  C2  C5  180.00   0.0  0
 KZ2  CONST_20  S   C2  C1  C     0.00   0.0  0
 KZ2  CONST_21  H3  C8  C7  C6  180.00   0.0  0
 KZ2  CONST_22  H6  C4  C5  C6    0.00   0.0  0
 KZ2  CONST_23  H2  C6  C7  C8  180.00   0.0  0
 KZ2  CONST_24  H1  C7  C8  C1  180.00   0.0  0
 KZ2  CONST_25  H4  C3  S   C2  180.00   0.0  0
 KZ2  Var_01    O   C   C1  C8    1.48  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
 KZ2  plan-1  C7  0.020
 KZ2  plan-1  C6  0.020
 KZ2  plan-1  C8  0.020
 KZ2  plan-1  C3  0.020
 KZ2  plan-1  C1  0.020
 KZ2  plan-1  C2  0.020
 KZ2  plan-1  C5  0.020
 KZ2  plan-1  C   0.020
 KZ2  plan-1  C4  0.020
 KZ2  plan-1  S   0.020
 KZ2  plan-1  H1  0.020
 KZ2  plan-1  H2  0.020
 KZ2  plan-1  H3  0.020
 KZ2  plan-1  H4  0.020
 KZ2  plan-1  H6  0.020
 KZ2  plan-2  C1  0.020
 KZ2  plan-2  O1  0.020
 KZ2  plan-2  C   0.020
 KZ2  plan-2  O   0.020

