# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 22:38:49 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 3-trimethylsilylpropane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[Si](C)(C)CCC[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
 H3B  H3B  '3-trimethylsilylpropane-1-sulfonic acid'  ligand  26  11  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H3B
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
 H3B  C10  C   CH3    0  -0.983  -2.9371   1.5020   1.1558
 H3B  C06  C   CH2    0  -0.717  -1.2915  -0.0302  -0.9668
 H3B  C07  C   CH2    0  -0.432  -0.0098  -0.0225  -0.1327
 H3B  C08  C   CH3    0  -0.982  -2.9661  -1.5739   1.1255
 H3B  C09  C   CH3    0  -0.971  -4.3554  -0.0007  -1.1357
 H3B  C11  C   CH2    0  -0.618   1.2349  -0.0263  -1.0075
 H3B  O03  O   OS    -1  -0.773   3.8496   0.0093  -1.0765
 H3B  O04  O   OS     0  -0.774   2.7242   1.2638   0.7220
 H3B  O05  O   OS     0  -0.774   2.7619  -1.1980   0.7763
 H3B  S01  S   S      0   1.397   2.7693   0.0153  -0.0679
 H3B  SI1  SI  SI     0   1.060  -2.8877  -0.0256   0.0492
 H3B  H1   H   HCH3   0   0.239  -2.8731   2.4222   0.5716
 H3B  H2   H   HCH3   0   0.238  -3.8662   1.5393   1.7280
 H3B  H3   H   HCH3   0   0.238  -2.1122   1.5065   1.8707
 H3B  H4   H   HCH2   0   0.231  -1.3028   0.8405  -1.6328
 H3B  H5   H   HCH2   0   0.231  -1.3002  -0.9076  -1.6239
 H3B  H6   H   HCH2   0   0.227   0.0122   0.8588   0.5133
 H3B  H7   H   HCH2   0   0.226   0.0159  -0.8926   0.5282
 H3B  H8   H   HCH3   0   0.238  -3.8982  -1.6079   1.6932
 H3B  H9   H   HCH3   0   0.238  -2.9143  -2.4832   0.5233
 H3B  H10  H   HCH3   0   0.238  -2.1446  -1.6060   1.8437
 H3B  H11  H   HCH3   0   0.239  -4.3328   0.8860  -1.7723
 H3B  H12  H   HCH3   0   0.239  -4.3491  -0.8756  -1.7886
 H3B  H13  H   HCH3   0   0.239  -5.3057   0.0034  -0.5983
 H3B  H14  H   HCH2   0   0.253   1.2639  -0.9205  -1.6353
 H3B  H15  H   HCH2   0   0.252   1.2422   0.8421  -1.6711

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
 H3B  O04  S01  deloc   1.478  0.020  1.478
 H3B  O05  S01  deloc   1.478  0.020  1.478
 H3B  C06  C07  single  1.529  0.020  1.529
 H3B  C06  SI1  single  1.892  0.020  1.892
 H3B  S01  C11  single  1.800  0.020  1.800
 H3B  S01  O03  deloc   1.478  0.020  1.478
 H3B  C11  C07  single  1.521  0.020  1.521
 H3B  C09  SI1  single  1.886  0.020  1.886
 H3B  C10  SI1  single  1.887  0.020  1.887
 H3B  SI1  C08  single  1.887  0.020  1.887
 H3B  C10  H1   single  0.970  0.020  1.090
 H3B  C10  H2   single  0.970  0.020  1.090
 H3B  C10  H3   single  0.970  0.020  1.090
 H3B  C06  H4   single  0.970  0.020  1.090
 H3B  C06  H5   single  0.970  0.020  1.090
 H3B  C07  H6   single  0.970  0.020  1.090
 H3B  C07  H7   single  0.970  0.020  1.090
 H3B  C08  H8   single  0.970  0.020  1.090
 H3B  C08  H9   single  0.970  0.020  1.090
 H3B  C08  H10  single  0.970  0.020  1.090
 H3B  C09  H11  single  0.970  0.020  1.090
 H3B  C09  H12  single  0.970  0.020  1.090
 H3B  C09  H13  single  0.970  0.020  1.090
 H3B  C11  H14  single  0.970  0.020  1.090
 H3B  C11  H15  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
 H3B  H3   C10  H2   107.44  3.000
 H3B  H3   C10  H1   107.62  3.000
 H3B  H2   C10  H1   107.55  3.000
 H3B  H3   C10  SI1  111.57  3.000
 H3B  H2   C10  SI1  110.93  3.000
 H3B  H1   C10  SI1  111.53  3.000
 H3B  H5   C06  H4   105.75  3.000
 H3B  H5   C06  SI1  108.49  3.000
 H3B  H4   C06  SI1  108.40  3.000
 H3B  H5   C06  C07  109.74  3.000
 H3B  H4   C06  C07  109.63  3.000
 H3B  SI1  C06  C07  114.46  3.000
 H3B  H7   C07  H6   106.50  3.000
 H3B  H7   C07  C11  109.05  3.000
 H3B  H6   C07  C11  108.99  3.000
 H3B  H7   C07  C06  110.22  3.000
 H3B  H6   C07  C06  110.08  3.000
 H3B  C11  C07  C06  111.84  3.000
 H3B  H10  C08  H9   107.61  3.000
 H3B  H10  C08  H8   107.42  3.000
 H3B  H9   C08  H8   107.54  3.000
 H3B  H10  C08  SI1  111.60  3.000
 H3B  H9   C08  SI1  111.52  3.000
 H3B  H8   C08  SI1  110.95  3.000
 H3B  H13  C09  H12  107.60  3.000
 H3B  H13  C09  H11  107.58  3.000
 H3B  H12  C09  H11  107.58  3.000
 H3B  H13  C09  SI1  111.60  3.000
 H3B  H12  C09  SI1  111.13  3.000
 H3B  H11  C09  SI1  111.15  3.000
 H3B  H15  C11  H14  107.53  3.000
 H3B  H15  C11  S01  107.03  3.000
 H3B  H14  C11  S01  107.23  3.000
 H3B  H15  C11  C07  110.64  3.000
 H3B  H14  C11  C07  110.74  3.000
 H3B  S01  C11  C07  113.40  3.000
 H3B  O05  S01  O04  112.83  3.000
 H3B  O05  S01  O03  112.96  3.000
 H3B  O04  S01  O03  112.98  3.000
 H3B  O03  S01  C11  105.47  3.000
 H3B  O05  S01  C11  105.96  3.000
 H3B  O04  S01  C11  105.81  3.000
 H3B  C09  SI1  C08  109.68  3.000
 H3B  C08  SI1  C06  109.83  3.000
 H3B  C09  SI1  C06  108.61  3.000
 H3B  C08  SI1  C10  109.19  3.000
 H3B  C09  SI1  C10  109.71  3.000
 H3B  C06  SI1  C10  109.81  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
 H3B  Var_01  C07  C06  SI1  C10    58.89  30.0  3
 H3B  Var_02  S01  C11  C07  C06   178.86  30.0  1
 H3B  Var_03  O04  S01  C11  C07   -59.91  30.0  3
 H3B  Var_04  SI1  C06  C07  C11  -179.99  30.0  1
 H3B  Var_05  H11  C09  SI1  C10    60.17  30.0  3
 H3B  Var_06  H8   C08  SI1  C10    61.60  30.0  3
 H3B  Var_07  H1   C10  SI1  C06    58.36  30.0  3

