# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 30 07:35:06 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (E)-2-(5-bromo-2-hydroxyphenyl)ethenesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Br)cc1\C=C\[S](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
 TU0  TU0  '(E)-2-(5-bromo-2-hydroxyphenyl)ethenesulfonic acid'  ligand  21  14  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TU0
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
 TU0  BR   BR  BR    0  -0.041   3.4371  -1.1986   0.2535
 TU0  C4   C   CR6   0  -0.122   2.2056   0.2195   0.0672
 TU0  C3   C   CR16  0  -0.216   2.6721   1.5119  -0.1434
 TU0  C2   C   CR16  0  -0.368   1.7681   2.5498  -0.2648
 TU0  C5   C   CR16  0  -0.265   0.8516  -0.0325   0.1534
 TU0  C6   C   CR6   0   0.011  -0.0747   1.0058   0.0260
 TU0  C1   C   CR6   0   0.353   0.3979   2.3120  -0.1798
 TU0  O13  O   OH1   0  -0.611  -0.5042   3.2935  -0.3005
 TU0  C7   C   C1    0  -0.159  -1.5107   0.7676   0.1195
 TU0  C8   C   C1    0  -0.524  -2.0988  -0.4216  -0.0139
 TU0  S9   S   S     0   1.448  -3.8252  -0.5916   0.1870
 TU0  O10  O   OS    0  -0.711  -4.3422  -0.8859  -1.2989
 TU0  O11  O   OS    0  -0.646  -4.0795  -1.7580   1.0082
 TU0  O12  O   OS    0  -0.642  -4.4207   0.6822   0.5253
 TU0  H3   H   HCR6  0   0.291   3.7311   1.7206  -0.2106
 TU0  H5   H   HCR6  0   0.284   0.4988  -1.0370   0.3466
 TU0  H2   H   HCR6  0   0.291   2.1338   3.5561  -0.4309
 TU0  H7   H   H     0   0.301  -2.1322   1.6341   0.3119
 TU0  H13  H   HOH1  0   0.488  -0.0710   4.1509  -0.3844
 TU0  H8   H   H     0   0.333  -1.5862  -1.3502  -0.2357
 TU0  H10  H   H     0   0.504  -4.2304  -1.8175  -1.5502

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
 TU0  BR   C4   single    1.887  0.020  1.887
 TU0  C4   C3   aromatic  1.390  0.020  1.390
 TU0  C4   C5   aromatic  1.380  0.020  1.380
 TU0  C3   C2   aromatic  1.382  0.020  1.382
 TU0  C2   C1   aromatic  1.393  0.020  1.393
 TU0  C5   C6   aromatic  1.397  0.020  1.397
 TU0  C6   C1   aromatic  1.404  0.020  1.404
 TU0  C6   C7   single    1.459  0.020  1.459
 TU0  C1   O13  single    1.339  0.020  1.339
 TU0  C7   C8   double    1.333  0.020  1.333
 TU0  C8   S9   single    1.746  0.020  1.746
 TU0  S9   O10  single    1.601  0.020  1.601
 TU0  S9   O11  double    1.449  0.020  1.449
 TU0  S9   O12  double    1.446  0.020  1.446
 TU0  C3   H3   single    0.930  0.020  1.080
 TU0  C5   H5   single    0.930  0.020  1.080
 TU0  C2   H2   single    0.930  0.020  1.080
 TU0  C7   H7   single    0.930  0.020  1.080
 TU0  O13  H13  single    0.850  0.020  0.980
 TU0  C8   H8   single    0.930  0.020  1.080
 TU0  O10  H10  single    0.850  0.020  0.980

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
 TU0  C5   C4   C3   120.57  3.000
 TU0  C5   C4   BR   119.79  3.000
 TU0  C3   C4   BR   119.64  3.000
 TU0  H3   C3   C2   119.36  3.000
 TU0  H3   C3   C4   121.16  3.000
 TU0  C2   C3   C4   119.48  3.000
 TU0  H2   C2   C1   119.98  3.000
 TU0  H2   C2   C3   119.36  3.000
 TU0  C1   C2   C3   120.65  3.000
 TU0  H5   C5   C6   119.34  3.000
 TU0  H5   C5   C4   120.04  3.000
 TU0  C6   C5   C4   120.60  3.000
 TU0  C7   C6   C1   119.52  3.000
 TU0  C7   C6   C5   121.69  3.000
 TU0  C1   C6   C5   118.78  3.000
 TU0  O13  C1   C6   117.93  3.000
 TU0  O13  C1   C2   122.15  3.000
 TU0  C6   C1   C2   119.91  3.000
 TU0  H13  O13  C1   110.92  3.000
 TU0  H7   C7   C8   118.56  3.000
 TU0  H7   C7   C6   116.45  3.000
 TU0  C8   C7   C6   124.99  3.000
 TU0  H8   C8   S9   114.06  3.000
 TU0  H8   C8   C7   125.18  3.000
 TU0  S9   C8   C7   120.75  3.000
 TU0  O12  S9   O11  120.28  3.000
 TU0  O12  S9   O10  104.25  3.000
 TU0  O11  S9   O10  108.75  3.000
 TU0  O12  S9   C8   110.37  3.000
 TU0  O11  S9   C8   108.48  3.000
 TU0  O10  S9   C8   103.32  3.000
 TU0  H10  O10  S9   112.29  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
 TU0  CONST_01  C1   C2  C3  C4    0.00   0.0  0
 TU0  CONST_02  C1   C6  C5  C4    0.00   0.0  0
 TU0  CONST_03  C6   C5  C4  C3    0.00   0.0  0
 TU0  CONST_04  C6   C1  C2  C3    0.00   0.0  0
 TU0  CONST_05  C5   C4  C3  C2    0.00   0.0  0
 TU0  CONST_06  C5   C6  C1  C2    0.00   0.0  0
 TU0  CONST_07  C2   C3  C4  BR  180.00   0.0  0
 TU0  CONST_08  C6   C5  C4  BR  180.00   0.0  0
 TU0  CONST_09  C7   C6  C5  C4  180.00   0.0  0
 TU0  CONST_10  O13  C1  C2  C3  180.00   0.0  0
 TU0  CONST_11  C7   C6  C1  C2  180.00   0.0  0
 TU0  CONST_12  O13  C1  C6  C5  180.00   0.0  0
 TU0  CONST_13  H2   C2  C3  C4  180.00   0.0  0
 TU0  CONST_14  H5   C5  C4  C3  180.00   0.0  0
 TU0  CONST_15  H3   C3  C4  C5  180.00   0.0  0
 TU0  Var_01    C8   C7  C6  C5  -18.09  30.0  2
 TU0  Var_02    S9   C8  C7  C6  177.36   0.0  2
 TU0  Var_03    O10  S9  C8  C7  109.67  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
 TU0  plan-1  BR   0.020
 TU0  plan-1  C4   0.020
 TU0  plan-1  C3   0.020
 TU0  plan-1  C2   0.020
 TU0  plan-1  C5   0.020
 TU0  plan-1  C6   0.020
 TU0  plan-1  C1   0.020
 TU0  plan-1  O13  0.020
 TU0  plan-1  C7   0.020
 TU0  plan-1  H3   0.020
 TU0  plan-1  H5   0.020
 TU0  plan-1  H2   0.020
 TU0  plan-2  C6   0.020
 TU0  plan-2  C7   0.020
 TU0  plan-2  C8   0.020
 TU0  plan-2  S9   0.020
 TU0  plan-2  H7   0.020
 TU0  plan-2  H8   0.020

