# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 00:03:22 2022
#   Inital geometry file: a 49 line input string
#   Ligand name: (1R)-1-hydroxybutane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@H](O)[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
 UKM  UKM  "(1R)-1-hydroxybutane-1-sulfonic acid"  ligand  18  9  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UKM
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
 UKM  C01  C  CH1    0  -0.149   99.8968  25.0254  56.3513
 UKM  C02  C  CH2    0  -0.437   98.4195  25.2346  56.6155
 UKM  C03  C  CH2    0  -0.419   97.6639  23.9405  56.9016
 UKM  C08  C  CH3    0  -0.660   96.1657  24.1754  57.0345
 UKM  O05  O  OS     0  -0.764  102.1701  26.2093  55.8506
 UKM  O06  O  OS    -1  -0.761  100.4920  27.4892  57.1255
 UKM  O07  O  OS     0  -0.760  100.1612  27.0817  54.7090
 UKM  O09  O  OH1    0  -0.656  100.4982  24.4393  57.4689
 UKM  S04  S  S      0   1.387  100.7475  26.6000  55.9753
 UKM  H1   H  HCH1   0   0.223  100.0226  24.4087  55.4489
 UKM  H2   H  HCH2   0   0.226   98.2907  25.9299  57.4496
 UKM  H3   H  HCH2   0   0.229   97.9857  25.7176  55.7362
 UKM  H4   H  HCH2   0   0.213   97.8514  23.2213  56.0985
 UKM  H5   H  HCH2   0   0.221   98.0429  23.4836  57.8181
 UKM  H6   H  HCH3   0   0.227   95.6374  23.2509  57.2697
 UKM  H7   H  HCH3   0   0.217   95.9467  24.8918  57.8283
 UKM  H8   H  HCH3   0   0.217   95.7442  24.5719  56.1091
 UKM  H9   H  HOH1   0   0.448  101.4304  24.2943  57.2719

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
 UKM  O07  S04  deloc   1.476  0.020  1.476
 UKM  O05  S04  deloc   1.481  0.020  1.481
 UKM  S04  C01  single  1.829  0.020  1.829
 UKM  S04  O06  deloc   1.476  0.020  1.476
 UKM  C01  C02  single  1.515  0.020  1.515
 UKM  C01  O09  single  1.398  0.020  1.398
 UKM  C02  C03  single  1.526  0.020  1.526
 UKM  C03  C08  single  1.522  0.020  1.522
 UKM  C01  H1   single  0.970  0.020  1.090
 UKM  C02  H2   single  0.970  0.020  1.090
 UKM  C02  H3   single  0.970  0.020  1.090
 UKM  C03  H4   single  0.970  0.020  1.090
 UKM  C03  H5   single  0.970  0.020  1.090
 UKM  C08  H6   single  0.970  0.020  1.090
 UKM  C08  H7   single  0.970  0.020  1.090
 UKM  C08  H8   single  0.970  0.020  1.090
 UKM  O09  H9   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
 UKM  H1   C01  S04  105.12  3.000
 UKM  H1   C01  O09  111.81  3.000
 UKM  S04  C01  O09  108.98  3.000
 UKM  H1   C01  C02  109.38  3.000
 UKM  O09  C01  C02  109.75  3.000
 UKM  S04  C01  C02  111.75  3.000
 UKM  H3   C02  H2   106.61  3.000
 UKM  H3   C02  C03  109.22  3.000
 UKM  H2   C02  C03  109.75  3.000
 UKM  H3   C02  C01  107.92  3.000
 UKM  H2   C02  C01  109.61  3.000
 UKM  C03  C02  C01  113.48  3.000
 UKM  H5   C03  H4   106.36  3.000
 UKM  H5   C03  C08  109.44  3.000
 UKM  H4   C03  C08  109.52  3.000
 UKM  H5   C03  C02  109.90  3.000
 UKM  H4   C03  C02  109.58  3.000
 UKM  C08  C03  C02  111.89  3.000
 UKM  H8   C08  H7   107.50  3.000
 UKM  H8   C08  H6   107.68  3.000
 UKM  H7   C08  H6   107.60  3.000
 UKM  H8   C08  C03  111.23  3.000
 UKM  H7   C08  C03  111.24  3.000
 UKM  H6   C08  C03  111.40  3.000
 UKM  H9   O09  C01  108.41  3.000
 UKM  O07  S04  O06  113.77  3.000
 UKM  O06  S04  O05  113.01  3.000
 UKM  O07  S04  O05  113.30  3.000
 UKM  O06  S04  C01  106.14  3.000
 UKM  O05  S04  C01  103.71  3.000
 UKM  O07  S04  C01  105.81  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
 UKM  Var_01  C08  C03  C02  C01  -174.75  30.0  3
 UKM  Var_02  H4   C03  C02  C01   -53.07  30.0  3
 UKM  Var_03  H5   C03  C02  C01    63.45  30.0  3
 UKM  Var_04  H6   C08  C03  C02  -178.22  30.0  3
 UKM  Var_05  H7   C08  C03  C02   -58.17  30.0  3
 UKM  Var_06  H8   C08  C03  C02    61.63  30.0  3
 UKM  Var_07  H2   C02  C03  C08    62.24  30.0  1
 UKM  Var_08  H3   C02  C03  C08   -54.30  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 UKM  chir_01  C01  S04  C02  O09  positiv

