# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 08:57:06 2021
#   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  18  12  .  2022-03-22  2022-11-17
;
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  -0.246  86.6805  41.9969  110.9208
 KZ2  C6  C  CR16  0  -0.305  86.8795  42.9616  111.8869
 KZ2  C8  C  CR16  0  -0.283  85.6828  41.0368  111.0805
 KZ2  C3  C  CR15  0  -0.465  85.1985  43.6084  115.0705
 KZ2  C1  C  CR6   0  -0.081  84.8655  41.0197  112.2021
 KZ2  C2  C  CR56  0  -0.223  85.0669  42.0014  113.1849
 KZ2  C5  C  CR56  0   0.196  86.0751  42.9741  113.0293
 KZ2  O1  O  OH1   0  -0.600  83.1048  40.0726  113.3979
 KZ2  C   C  C     0   0.534  83.8304  39.9658  112.2945
 KZ2  O   O  O     0  -0.436  83.6599  39.1058  111.4649
 KZ2  C4  C  CR15  0  -0.198  86.1266  43.8874  114.1330
 KZ2  S   S  S2    0   0.229  84.2176  42.2387  114.6784
 KZ2  H1  H  HCR6  0   0.268  87.2985  41.9810  110.0336
 KZ2  H2  H  HCR6  0   0.269  87.6540  43.7090  111.7692
 KZ2  H3  H  HCR6  0   0.271  85.5389  40.2866  110.3150
 KZ2  H4  H  HCR5  0   0.301  85.0227  44.1364  115.9959
 KZ2  H5  H  HOH1  0   0.494  82.4403  39.3680  113.4427
 KZ2  H6  H  HCR5  0   0.274  86.8317  44.7036  114.1995

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  1.394  0.020  1.394
 KZ2  C7  C6  aromatic  1.380  0.020  1.380
 KZ2  C8  C1  aromatic  1.388  0.020  1.388
 KZ2  O   C   double    1.207  0.020  1.207
 KZ2  C6  C5  aromatic  1.397  0.020  1.397
 KZ2  C1  C   single    1.480  0.020  1.480
 KZ2  C1  C2  aromatic  1.404  0.020  1.404
 KZ2  C   O1  single    1.325  0.020  1.325
 KZ2  C5  C2  aromatic  1.410  0.020  1.410
 KZ2  C5  C4  aromatic  1.433  0.020  1.433
 KZ2  C2  S   aromatic  1.734  0.020  1.734
 KZ2  C4  C3  aromatic  1.348  0.020  1.348
 KZ2  S   C3  aromatic  1.730  0.020  1.730
 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  O1  H5  single    0.850  0.020  0.980
 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  119.54  3.000
 KZ2  H1  C7  C6  120.16  3.000
 KZ2  C8  C7  C6  120.30  3.000
 KZ2  H2  C6  C5  119.64  3.000
 KZ2  H2  C6  C7  120.64  3.000
 KZ2  C5  C6  C7  119.72  3.000
 KZ2  H3  C8  C1  119.02  3.000
 KZ2  H3  C8  C7  119.47  3.000
 KZ2  C1  C8  C7  121.51  3.000
 KZ2  H4  C3  S   119.28  3.000
 KZ2  H4  C3  C4  127.35  3.000
 KZ2  S   C3  C4  113.36  3.000
 KZ2  C   C1  C2  123.69  3.000
 KZ2  C2  C1  C8  118.21  3.000
 KZ2  C   C1  C8  118.10  3.000
 KZ2  S   C2  C5  110.54  3.000
 KZ2  S   C2  C1  128.93  3.000
 KZ2  C5  C2  C1  120.53  3.000
 KZ2  C4  C5  C2  112.36  3.000
 KZ2  C4  C5  C6  127.92  3.000
 KZ2  C2  C5  C6  119.72  3.000
 KZ2  H5  O1  C   110.81  3.000
 KZ2  O   C   O1  123.54  3.000
 KZ2  O1  C   C1  112.18  3.000
 KZ2  O   C   C1  124.28  3.000
 KZ2  H6  C4  C5  123.51  3.000
 KZ2  H6  C4  C3  124.24  3.000
 KZ2  C5  C4  C3  112.26  3.000
 KZ2  C2  S   C3   91.48  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  CONST_26  H5  O1  C   C1  180.00   0.0  0
 KZ2  Var_01    O   C   C1  C8    1.03  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
 KZ2  plan-2  H5  0.020

