# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 11:21:59 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 2-oxo-2H-1,3-benzoxathiol-5-yl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Oc1ccc2OC(=O)Sc2c1
#
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
 B5C  B5C  '2-oxo-2H-1,3-benzoxathiol-5-yl acetate'  ligand  20  14  .  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_B5C
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
 B5C  C10  C  CR5   0   0.392  -3.2583  -0.0165  -0.0198
 B5C  C13  C  CR56  0  -0.263  -0.8126  -0.3558   0.3008
 B5C  C01  C  CH3   0  -0.773   4.9514  -0.5307   0.0154
 B5C  C02  C  C     0   0.546   3.5420  -0.2993  -0.4225
 B5C  C05  C  CR6   0   0.374   1.4415   0.3527   0.3715
 B5C  C06  C  CR16  0  -0.311   1.0619   1.6461   0.0407
 B5C  C07  C  CR16  0  -0.319  -0.2764   1.9535  -0.1622
 B5C  C08  C  CR56  0   0.491  -1.1949   0.9351  -0.0287
 B5C  C14  C  CR16  0  -0.332   0.5176  -0.6716   0.5061
 B5C  O03  O  O     0  -0.416   3.1064  -0.4199  -1.5324
 B5C  O04  O  O2    0  -0.492   2.7700   0.0852   0.6205
 B5C  O09  O  O     0  -0.425  -2.5348   1.1046  -0.2011
 B5C  O11  O  O     0  -0.375  -4.4432  -0.0456  -0.1316
 B5C  S12  S  S2    0   0.182  -2.2161  -1.3859   0.3935
 B5C  H1   H  HCH3  0   0.269   5.5504  -0.8895  -0.8163
 B5C  H2   H  HCH3  0   0.282   5.3836   0.3971   0.3919
 B5C  H3   H  HCH3  0   0.279   4.9854  -1.2580   0.8263
 B5C  H4   H  HCR6  0   0.291   1.8102   2.4217  -0.0495
 B5C  H5   H  HCR6  0   0.299  -0.5859   2.9575  -0.4171
 B5C  H6   H  HCR6  0   0.301   0.8270  -1.6740   0.7695

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
 B5C  O09  C08  single    1.362  0.020  1.362
 B5C  O09  C10  single    1.347  0.020  1.347
 B5C  C07  C08  aromatic  1.378  0.020  1.378
 B5C  C07  C06  aromatic  1.388  0.020  1.388
 B5C  O11  C10  double    1.191  0.020  1.191
 B5C  C08  C13  aromatic  1.386  0.020  1.386
 B5C  C10  S12  single    1.770  0.020  1.770
 B5C  C06  C05  aromatic  1.388  0.020  1.388
 B5C  C13  S12  single    1.743  0.020  1.743
 B5C  C13  C14  aromatic  1.382  0.020  1.382
 B5C  C05  C14  aromatic  1.386  0.020  1.386
 B5C  C05  O04  single    1.378  0.020  1.378
 B5C  O04  C02  single    1.353  0.020  1.353
 B5C  C02  O03  double    1.198  0.020  1.198
 B5C  C02  C01  single    1.494  0.020  1.494
 B5C  C01  H1   single    0.970  0.020  1.090
 B5C  C01  H2   single    0.970  0.020  1.090
 B5C  C01  H3   single    0.970  0.020  1.090
 B5C  C06  H4   single    0.930  0.020  1.080
 B5C  C07  H5   single    0.930  0.020  1.080
 B5C  C14  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
 B5C  S12  C10  O11  126.09  3.000
 B5C  S12  C10  O09  111.06  3.000
 B5C  O11  C10  O09  122.85  3.000
 B5C  S12  C13  C14  129.18  3.000
 B5C  C14  C13  C08  120.89  3.000
 B5C  S12  C13  C08  109.93  3.000
 B5C  H3   C01  H2   107.37  3.000
 B5C  H3   C01  H1   109.40  3.000
 B5C  H2   C01  H1   109.08  3.000
 B5C  H3   C01  C02  110.54  3.000
 B5C  H2   C01  C02  110.08  3.000
 B5C  H1   C01  C02  110.31  3.000
 B5C  O04  C02  O03  122.34  3.000
 B5C  O03  C02  C01  126.78  3.000
 B5C  O04  C02  C01  110.87  3.000
 B5C  O04  C05  C14  118.80  3.000
 B5C  O04  C05  C06  119.19  3.000
 B5C  C14  C05  C06  121.97  3.000
 B5C  H4   C06  C07  119.74  3.000
 B5C  H4   C06  C05  119.93  3.000
 B5C  C07  C06  C05  120.33  3.000
 B5C  H5   C07  C08  121.23  3.000
 B5C  H5   C07  C06  121.07  3.000
 B5C  C08  C07  C06  117.70  3.000
 B5C  O09  C08  C07  123.48  3.000
 B5C  C07  C08  C13  121.84  3.000
 B5C  O09  C08  C13  114.68  3.000
 B5C  H6   C14  C05  121.19  3.000
 B5C  H6   C14  C13  121.54  3.000
 B5C  C05  C14  C13  117.27  3.000
 B5C  C05  O04  C02  117.77  3.000
 B5C  C08  O09  C10  114.08  3.000
 B5C  C13  S12  C10   90.26  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
 B5C  CONST_01  C06  C07  C08  C13     0.00   0.0  0
 B5C  CONST_02  C06  C05  C14  C13     0.00   0.0  0
 B5C  CONST_03  C08  C07  C06  C05     0.00   0.0  0
 B5C  CONST_04  C08  C13  C14  C05     0.00   0.0  0
 B5C  CONST_05  C14  C13  C08  C07     0.00   0.0  0
 B5C  CONST_06  C14  C05  C06  C07     0.00   0.0  0
 B5C  CONST_07  O04  C05  C14  C13   180.00   0.0  0
 B5C  CONST_08  O04  C05  C06  C07   180.00   0.0  0
 B5C  CONST_09  H5   C07  C08  C13   180.00   0.0  0
 B5C  CONST_10  H6   C14  C05  C06   180.00   0.0  0
 B5C  CONST_11  H4   C06  C07  C08   180.00   0.0  0
 B5C  Var_01    C07  C08  O09  C10  -179.76  30.0  1
 B5C  Var_02    C08  C13  S12  C10     0.01  30.0  1
 B5C  Var_03    O09  C10  S12  C13     0.01  30.0  1
 B5C  Var_04    S12  C10  O09  C08    -0.02  30.0  1
 B5C  Var_05    C06  C05  O04  C02   -90.74  30.0  2
 B5C  Var_06    O03  C02  O04  C05    -0.54  30.0  3
 B5C  Var_07    H1   C01  C02  O03    -3.23  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
 B5C  plan-1  C10  0.020
 B5C  plan-1  O09  0.020
 B5C  plan-1  O11  0.020
 B5C  plan-1  S12  0.020
 B5C  plan-2  C13  0.020
 B5C  plan-2  C05  0.020
 B5C  plan-2  C06  0.020
 B5C  plan-2  C07  0.020
 B5C  plan-2  C08  0.020
 B5C  plan-2  C14  0.020
 B5C  plan-2  O04  0.020
 B5C  plan-2  O09  0.020
 B5C  plan-2  S12  0.020
 B5C  plan-2  H4   0.020
 B5C  plan-2  H5   0.020
 B5C  plan-2  H6   0.020
 B5C  plan-3  C01  0.020
 B5C  plan-3  C02  0.020
 B5C  plan-3  O03  0.020
 B5C  plan-3  O04  0.020

