# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 10:12:43 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc2cc(sc12)[B-](O)(O)O
#
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
 HCH  HCH  (7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide  ligand  23  16  .  2021-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HCH
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
 HCH  C01  C  CR6    0  -0.112   2.2432  -0.1148   0.1231
 HCH  C02  C  C      0   0.398   2.8512   1.2628   0.3059
 HCH  O03  O  OC    -1  -0.594   4.0925   1.3377   0.3747
 HCH  O04  O  O      0  -0.584   2.0395   2.2082   0.3707
 HCH  C05  C  CR56   0  -0.261   0.8587  -0.2933   0.0388
 HCH  S06  S  S2     0   0.113  -0.3846   0.9166   0.1113
 HCH  C07  C  CR5    0  -0.350  -1.6631  -0.2534  -0.0834
 HCH  B08  B  B     -1   0.455  -3.2138   0.2792  -0.0123
 HCH  O09  O  OB     0  -0.745  -3.9831  -0.6157  -0.8918
 HCH  O10  O  OB     0  -0.735  -3.6928   0.2699   1.3768
 HCH  O11  O  OB     0  -0.743  -3.2963   1.6905  -0.4061
 HCH  C12  C  CR15   0  -0.349  -1.1517  -1.5061  -0.2018
 HCH  C13  C  CR56   0   0.225   0.2817  -1.5691  -0.1361
 HCH  C14  C  CR16   0  -0.350   1.1196  -2.6866  -0.2214
 HCH  C15  C  CR16   0  -0.252   2.4889  -2.5196  -0.1354
 HCH  C16  C  CR16   0  -0.333   3.0406  -1.2472   0.0340
 HCH  H2   H  H      0   0.427  -4.9100  -0.3606  -0.8575
 HCH  H3   H  H      0   0.423  -3.4938  -0.5838   1.7670
 HCH  H4   H  H      0   0.423  -2.9292   1.8025  -1.2856
 HCH  H5   H  HCR5   0   0.225  -1.7666  -2.3874  -0.3406
 HCH  H6   H  HCR6   0   0.240   0.6941  -3.6743  -0.3552
 HCH  H7   H  HCR6   0   0.241   3.1427  -3.3804  -0.2003
 HCH  H8   H  HCR6   0   0.237   4.1148  -1.1331   0.0954

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
 HCH  O10  B08  single    1.469  0.020  1.469
 HCH  O09  B08  single    1.472  0.020  1.472
 HCH  B08  O11  single    1.468  0.020  1.468
 HCH  B08  C07  single    1.641  0.020  1.641
 HCH  C12  C07  aromatic  1.358  0.020  1.358
 HCH  C12  C13  aromatic  1.436  0.020  1.436
 HCH  C07  S06  aromatic  1.744  0.020  1.744
 HCH  C13  C14  aromatic  1.399  0.020  1.399
 HCH  C13  C05  aromatic  1.411  0.020  1.411
 HCH  C14  C15  aromatic  1.382  0.020  1.382
 HCH  S06  C05  aromatic  1.736  0.020  1.736
 HCH  C05  C01  aromatic  1.398  0.020  1.398
 HCH  C15  C16  aromatic  1.397  0.020  1.397
 HCH  C01  C16  aromatic  1.388  0.020  1.388
 HCH  C01  C02  single    1.517  0.020  1.517
 HCH  O04  C02  deloc     1.248  0.020  1.248
 HCH  C02  O03  deloc     1.245  0.020  1.245
 HCH  O09  H2   single    0.850  0.020  0.980
 HCH  O10  H3   single    0.850  0.020  0.980
 HCH  O11  H4   single    0.850  0.020  0.980
 HCH  C12  H5   single    0.930  0.020  1.080
 HCH  C14  H6   single    0.930  0.020  1.080
 HCH  C15  H7   single    0.930  0.020  1.080
 HCH  C16  H8   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
 HCH  C16  C01  C05  117.44  3.000
 HCH  C16  C01  C02  121.23  3.000
 HCH  C05  C01  C02  121.33  3.000
 HCH  O04  C02  O03  126.87  3.000
 HCH  O03  C02  C01  117.44  3.000
 HCH  O04  C02  C01  115.70  3.000
 HCH  C13  C05  S06  110.02  3.000
 HCH  S06  C05  C01  128.13  3.000
 HCH  C13  C05  C01  121.85  3.000
 HCH  C07  S06  C05   93.03  3.000
 HCH  C12  C07  B08  131.21  3.000
 HCH  C12  C07  S06  110.64  3.000
 HCH  B08  C07  S06  118.04  3.000
 HCH  O11  B08  O10  103.97  3.000
 HCH  O11  B08  O09  113.27  3.000
 HCH  O10  B08  O09  112.99  3.000
 HCH  O11  B08  C07  110.71  3.000
 HCH  O09  B08  C07  105.71  3.000
 HCH  O10  B08  C07  110.30  3.000
 HCH  H2   O09  B08  108.73  3.000
 HCH  H3   O10  B08  108.82  3.000
 HCH  H4   O11  B08  109.67  3.000
 HCH  H5   C12  C13  122.45  3.000
 HCH  H5   C12  C07  123.21  3.000
 HCH  C13  C12  C07  114.35  3.000
 HCH  C14  C13  C12  129.04  3.000
 HCH  C14  C13  C05  118.99  3.000
 HCH  C12  C13  C05  111.97  3.000
 HCH  H6   C14  C15  120.45  3.000
 HCH  H6   C14  C13  120.02  3.000
 HCH  C15  C14  C13  119.54  3.000
 HCH  H7   C15  C16  119.53  3.000
 HCH  H7   C15  C14  119.89  3.000
 HCH  C16  C15  C14  120.58  3.000
 HCH  H8   C16  C15  119.66  3.000
 HCH  H8   C16  C01  118.74  3.000
 HCH  C15  C16  C01  121.60  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
 HCH  CONST_01  C12  C13  C05  C01  180.00   0.0  0
 HCH  CONST_02  C14  C13  C05  C01    0.00   0.0  0
 HCH  CONST_03  C07  S06  C05  C01  180.00   0.0  0
 HCH  CONST_04  C14  C15  C16  C01    0.00   0.0  0
 HCH  CONST_05  C07  C12  C13  C05    0.00   0.0  0
 HCH  CONST_06  C15  C14  C13  C05    0.00   0.0  0
 HCH  CONST_07  C12  C07  S06  C05    0.00   0.0  0
 HCH  CONST_08  C15  C16  C01  C05    0.00   0.0  0
 HCH  CONST_09  C13  C12  C07  S06    0.00   0.0  0
 HCH  CONST_10  C12  C13  C05  S06    0.00   0.0  0
 HCH  CONST_11  C14  C13  C05  S06  180.00   0.0  0
 HCH  CONST_12  C16  C01  C05  S06  180.00   0.0  0
 HCH  CONST_13  C14  C13  C12  C07  180.00   0.0  0
 HCH  CONST_14  C13  C05  S06  C07    0.00   0.0  0
 HCH  CONST_15  C15  C14  C13  C12  180.00   0.0  0
 HCH  CONST_16  C16  C15  C14  C13    0.00   0.0  0
 HCH  CONST_17  C16  C01  C05  C13    0.00   0.0  0
 HCH  CONST_18  C13  C05  C01  C02  180.00   0.0  0
 HCH  CONST_19  S06  C05  C01  C02    0.00   0.0  0
 HCH  CONST_20  C15  C16  C01  C02  180.00   0.0  0
 HCH  CONST_21  B08  C07  S06  C05  180.00   0.0  0
 HCH  CONST_22  C13  C12  C07  B08  180.00   0.0  0
 HCH  CONST_23  H7   C15  C16  C01  180.00   0.0  0
 HCH  CONST_24  H5   C12  C13  C05  180.00   0.0  0
 HCH  CONST_25  H6   C14  C13  C05  180.00   0.0  0
 HCH  CONST_26  H8   C16  C01  C05  180.00   0.0  0
 HCH  Var_01    C05  C01  C02  O03  179.86  30.0  2
 HCH  Var_02    O10  B08  C07  S06  -88.25  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
 HCH  plan-1  C01  0.020
 HCH  plan-1  C02  0.020
 HCH  plan-1  C05  0.020
 HCH  plan-1  S06  0.020
 HCH  plan-1  C07  0.020
 HCH  plan-1  B08  0.020
 HCH  plan-1  C12  0.020
 HCH  plan-1  C13  0.020
 HCH  plan-1  C14  0.020
 HCH  plan-1  C15  0.020
 HCH  plan-1  C16  0.020
 HCH  plan-1  H5   0.020
 HCH  plan-1  H6   0.020
 HCH  plan-1  H7   0.020
 HCH  plan-1  H8   0.020
 HCH  plan-2  C01  0.020
 HCH  plan-2  C02  0.020
 HCH  plan-2  O03  0.020
 HCH  plan-2  O04  0.020

