# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 19:55:20 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 1-benzothiophen-2-ylboronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)c1sc2ccccc2c1
#
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
 BZB  BZB  '1-benzothiophen-2-ylboronic acid'  ligand  19  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BZB
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
 BZB  B     B  B     0   0.536  -0.2512   0.0088   2.7860
 BZB  O1    O  OH1   0  -0.631   0.9467   0.0099   3.4264
 BZB  O2    O  OH1   0  -0.626  -1.4768   0.0060   3.3694
 BZB  C1    C  CR5   0  -0.337  -0.2024   0.0102   1.2276
 BZB  C2    C  CR15  0  -0.275  -1.2362   0.0197   0.3457
 BZB  C8    C  CR56  0  -0.228   0.5780   0.0057  -1.1446
 BZB  C3    C  CR56  0   0.212  -0.8241   0.0173  -1.0247
 BZB  C7    C  CR16  0  -0.272   1.2033   0.0009  -2.3910
 BZB  S     S  S2    0   0.174   1.3337  -0.0017   0.4108
 BZB  C4    C  CR16  0  -0.317  -1.6077   0.0248  -2.1869
 BZB  C6    C  CR16  0  -0.268   0.4088   0.0083  -3.5202
 BZB  C5    C  CR16  0  -0.256  -0.9905   0.0202  -3.4193
 BZB  HO11  H  HOH1  0   0.489   0.9149   0.0077   4.3882
 BZB  HO21  H  HOH1  0   0.488  -1.4852   0.0070   4.3317
 BZB  HC21  H  HCR5  0   0.266  -2.2745   0.0282   0.6498
 BZB  HC71  H  HCR6  0   0.267   2.2823  -0.0079  -2.4740
 BZB  HC41  H  HCR6  0   0.258  -2.6878   0.0337  -2.1108
 BZB  HC61  H  HCR6  0   0.262   0.8733   0.0050  -4.4977
 BZB  HC51  H  HCR6  0   0.259  -1.5893   0.0259  -4.3205

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
 BZB  B   O1    single    1.358  0.020  1.358
 BZB  B   O2    single    1.357  0.020  1.357
 BZB  B   C1    single    1.559  0.020  1.559
 BZB  O1  HO11  single    0.850  0.020  0.980
 BZB  O2  HO21  single    0.850  0.020  0.980
 BZB  C1  C2    aromatic  1.359  0.020  1.359
 BZB  C1  S     aromatic  1.740  0.020  1.740
 BZB  C2  C3    aromatic  1.431  0.020  1.431
 BZB  C2  HC21  single    0.930  0.020  1.080
 BZB  C8  C3    aromatic  1.407  0.020  1.407
 BZB  C8  C7    aromatic  1.394  0.020  1.394
 BZB  C8  S     aromatic  1.729  0.020  1.729
 BZB  C3  C4    aromatic  1.402  0.020  1.402
 BZB  C7  C6    aromatic  1.381  0.020  1.381
 BZB  C7  HC71  single    0.930  0.020  1.080
 BZB  C4  C5    aromatic  1.378  0.020  1.378
 BZB  C4  HC41  single    0.930  0.020  1.080
 BZB  C6  C5    aromatic  1.403  0.020  1.403
 BZB  C6  HC61  single    0.930  0.020  1.080
 BZB  C5  HC51  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
 BZB  C1    B   O2  117.25  3.000
 BZB  C1    B   O1  116.34  3.000
 BZB  O2    B   O1  126.41  3.000
 BZB  HO11  O1  B   116.24  3.000
 BZB  HO21  O2  B   115.96  3.000
 BZB  S     C1  C2  111.54  3.000
 BZB  S     C1  B   119.79  3.000
 BZB  C2    C1  B   128.67  3.000
 BZB  HC21  C2  C3  123.06  3.000
 BZB  HC21  C2  C1  123.21  3.000
 BZB  C3    C2  C1  113.73  3.000
 BZB  S     C8  C7  127.44  3.000
 BZB  S     C8  C3  111.03  3.000
 BZB  C7    C8  C3  121.53  3.000
 BZB  C4    C3  C8  119.10  3.000
 BZB  C4    C3  C2  129.27  3.000
 BZB  C8    C3  C2  111.62  3.000
 BZB  HC71  C7  C6  120.73  3.000
 BZB  HC71  C7  C8  121.04  3.000
 BZB  C6    C7  C8  118.22  3.000
 BZB  C8    S   C1   92.08  3.000
 BZB  HC41  C4  C5  120.63  3.000
 BZB  HC41  C4  C3  119.97  3.000
 BZB  C5    C4  C3  119.40  3.000
 BZB  HC61  C6  C5  119.54  3.000
 BZB  HC61  C6  C7  119.45  3.000
 BZB  C5    C6  C7  121.01  3.000
 BZB  HC51  C5  C6  119.48  3.000
 BZB  HC51  C5  C4  119.79  3.000
 BZB  C6    C5  C4  120.73  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
 BZB  CONST_01  C8    C3  C2  C1     0.00   0.0  0
 BZB  CONST_02  C4    C3  C2  C1   180.00   0.0  0
 BZB  CONST_03  C3    C8  S   C1     0.00   0.0  0
 BZB  CONST_04  C7    C8  S   C1   180.00   0.0  0
 BZB  CONST_05  C8    S   C1  C2     0.00   0.0  0
 BZB  CONST_06  C7    C8  C3  C2   180.00   0.0  0
 BZB  CONST_07  S     C8  C3  C2     0.00   0.0  0
 BZB  CONST_08  C5    C4  C3  C2   180.00   0.0  0
 BZB  CONST_09  C5    C4  C3  C8     0.00   0.0  0
 BZB  CONST_10  C5    C6  C7  C8     0.00   0.0  0
 BZB  CONST_11  S     C1  C2  C3     0.00   0.0  0
 BZB  CONST_12  C6    C7  C8  C3     0.00   0.0  0
 BZB  CONST_13  C6    C5  C4  C3     0.00   0.0  0
 BZB  CONST_14  C4    C3  C8  C7     0.00   0.0  0
 BZB  CONST_15  C4    C5  C6  C7     0.00   0.0  0
 BZB  CONST_16  C4    C3  C8  S    180.00   0.0  0
 BZB  CONST_17  C6    C7  C8  S    180.00   0.0  0
 BZB  CONST_18  C3    C2  C1  B    180.00   0.0  0
 BZB  CONST_19  C8    S   C1  B    180.00   0.0  0
 BZB  CONST_20  HC41  C4  C3  C2     0.00   0.0  0
 BZB  CONST_21  HC21  C2  C3  C8   180.00   0.0  0
 BZB  CONST_22  HC61  C6  C7  C8   180.00   0.0  0
 BZB  CONST_23  HC71  C7  C8  C3   180.00   0.0  0
 BZB  CONST_24  HC51  C5  C4  C3   180.00   0.0  0
 BZB  Var_01    C2    C1  B   O1  -179.45  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
 BZB  plan-1  B     0.020
 BZB  plan-1  C1    0.020
 BZB  plan-1  C2    0.020
 BZB  plan-1  C8    0.020
 BZB  plan-1  C3    0.020
 BZB  plan-1  C7    0.020
 BZB  plan-1  S     0.020
 BZB  plan-1  C4    0.020
 BZB  plan-1  C6    0.020
 BZB  plan-1  C5    0.020
 BZB  plan-1  HC21  0.020
 BZB  plan-1  HC71  0.020
 BZB  plan-1  HC41  0.020
 BZB  plan-1  HC61  0.020
 BZB  plan-1  HC51  0.020

