# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 16:01:44 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: 2-bromanylethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)CCBr
#
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
 9SB  9SB  '2-bromanylethanesulfonic acid'  ligand  11  7  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9SB
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
 9SB  C1   C   CH2    0  -0.505  -0.5135   0.6325   0.0105
 9SB  C2   C   CH2    0  -0.617   0.4132  -0.5572   0.0248
 9SB  BR1  BR  BR     0  -0.142  -2.3965   0.0481   0.0064
 9SB  S2   S   S      0   1.396   2.1457  -0.0240   0.0272
 9SB  O1S  O   OS     0  -0.762   2.3075   0.7827   1.2515
 9SB  O2S  O   OS    -1  -0.755   2.9233  -1.2758   0.0423
 9SB  O3S  O   OS     0  -0.761   2.3174   0.7600  -1.2105
 9SB  H1   H   HCH2   0   0.295  -0.3901   1.2554   0.8939
 9SB  H2   H   HCH2   0   0.295  -0.3816   1.2407  -0.8819
 9SB  H3   H   HCH2   0   0.278   0.2637  -1.1703   0.9145
 9SB  H4   H   HCH2   0   0.278   0.2713  -1.1858  -0.8553

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
 9SB  O3S  S2   deloc   1.475  0.020  1.475
 9SB  S2   C2   single  1.813  0.020  1.813
 9SB  S2   O1S  deloc   1.475  0.020  1.475
 9SB  S2   O2S  deloc   1.474  0.020  1.474
 9SB  C2   C1   single  1.508  0.020  1.508
 9SB  C1   BR1  single  1.972  0.020  1.972
 9SB  C1   H1   single  0.970  0.020  1.090
 9SB  C1   H2   single  0.970  0.020  1.090
 9SB  C2   H3   single  0.970  0.020  1.090
 9SB  C2   H4   single  0.970  0.020  1.090

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
 9SB  H2   C1  H1   109.40  3.000
 9SB  H2   C1  BR1  106.25  3.000
 9SB  H1   C1  BR1  106.24  3.000
 9SB  H2   C1  C2   111.98  3.000
 9SB  H1   C1  C2   111.98  3.000
 9SB  BR1  C1  C2   110.68  3.000
 9SB  H4   C2  H3   108.45  3.000
 9SB  H4   C2  S2   107.15  3.000
 9SB  H3   C2  S2   107.17  3.000
 9SB  H4   C2  C1   111.53  3.000
 9SB  H3   C2  C1   111.53  3.000
 9SB  S2   C2  C1   110.81  3.000
 9SB  O3S  S2  O2S  113.49  3.000
 9SB  O2S  S2  O1S  113.46  3.000
 9SB  O3S  S2  O1S  113.14  3.000
 9SB  O2S  S2  C2   104.74  3.000
 9SB  O1S  S2  C2   105.47  3.000
 9SB  O3S  S2  C2   105.46  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
 9SB  Var_01  O3S  S2  C2  C1   -60.01  30.0  3
 9SB  Var_02  S2   C2  C1  BR1  179.95  30.0  3

