# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 06:24:31 2021
#   Inital geometry file: a 141 line input string
#   Ligand name: 4-octylphenyl 6-O-sulfo-alpha-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCc1ccc(O[C@H]2O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)cc1
#
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
 OGS  OGS  '4-octylphenyl 6-O-sulfo-alpha-D-glucopyranoside'  ligand  62  30  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OGS
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
 OGS  C01  C  CH1   0   0.017   9.1605  13.2577   1.8797
 OGS  C02  C  CH1   0  -0.025   8.0489  14.2013   2.3049
 OGS  C03  C  CH1   0  -0.004   7.9316  15.3034   1.2480
 OGS  C04  C  CH1   0   0.215   9.2826  15.9810   1.0167
 OGS  C06  C  CH1   0  -0.001  10.4530  14.0580   1.7596
 OGS  C08  C  CR6   0   0.365  10.5329  17.6986   2.1062
 OGS  C09  C  CR16  0  -0.333  10.5830  18.5652   3.1953
 OGS  C10  C  CR16  0  -0.299  11.5339  19.5704   3.2417
 OGS  C11  C  CR6   0   0.122  12.4565  19.7468   2.2114
 OGS  C12  C  CR16  0  -0.305  12.3862  18.8742   1.1323
 OGS  C13  C  CR16  0  -0.346  11.4455  17.8525   1.0682
 OGS  C14  C  CH2   0  -0.503  13.4658  20.8595   2.2505
 OGS  C15  C  CH2   0  -0.409  12.9292  22.1661   1.6639
 OGS  C16  C  CH2   0  -0.416  13.9627  23.2848   1.6885
 OGS  C17  C  CH2   0  -0.409  13.4499  24.5948   1.1038
 OGS  C18  C  CH2   0  -0.417  14.4903  25.7081   1.1326
 OGS  C19  C  CH2   0  -0.417  13.9822  27.0192   0.5436
 OGS  C20  C  CH2   0  -0.427  15.0203  28.1388   0.5265
 OGS  C21  C  CH3   0  -0.668  15.4406  28.6151   1.9115
 OGS  C22  C  CH2   0  -0.260  11.6806  13.2373   1.4396
 OGS  O05  O  O2    0  -0.494  10.2742  15.0321   0.7484
 OGS  O07  O  O2    0  -0.497   9.5718  16.7366   2.1571
 OGS  O23  O  OC2   0  -0.576  11.4384  12.3248   0.3474
 OGS  O24  O  OH1   0  -0.698   9.3566  12.2027   2.8138
 OGS  O25  O  OH1   0  -0.664   6.9956  16.2830   1.6063
 OGS  O26  O  OH1   0  -0.671   6.8634  13.4476   2.4029
 OGS  O28  O  OS    0  -0.631  11.5485  10.1746  -0.7364
 OGS  O29  O  OS    0  -0.746  10.2355  10.3566   1.2813
 OGS  O30  O  OS    0  -0.640  12.6965  10.4951   1.4549
 OGS  S27  S  S     0   1.644  11.5777  10.7505   0.5794
 OGS  H1   H  HCH1  0   0.255   8.9025  12.8398   0.8970
 OGS  H2   H  HCH1  0   0.246   8.3067  14.6447   3.2757
 OGS  H3   H  HCH1  0   0.249   7.6617  14.8277   0.2955
 OGS  H4   H  HCH1  0   0.271   9.2360  16.6218   0.1296
 OGS  H5   H  HCH1  0   0.267  10.6761  14.5325   2.7251
 OGS  H6   H  HCR6  0   0.261   9.8748  18.4442   4.0057
 OGS  H7   H  HCR6  0   0.248  11.5561  20.2302   4.1015
 OGS  H8   H  HCR6  0   0.249  13.0939  18.9754   0.3176
 OGS  H9   H  HCR6  0   0.280  11.4653  17.1855   0.2183
 OGS  H10  H  HCH2  0   0.234  13.7822  21.0333   3.2830
 OGS  H11  H  HCH2  0   0.235  14.3623  20.5624   1.6990
 OGS  H12  H  HCH2  0   0.218  12.6024  21.9899   0.6341
 OGS  H13  H  HCH2  0   0.218  12.0380  22.4751   2.2202
 OGS  H14  H  HCH2  0   0.210  14.8543  22.9657   1.1372
 OGS  H15  H  HCH2  0   0.209  14.2887  23.4521   2.7209
 OGS  H16  H  HCH2  0   0.207  12.5591  24.9155   1.6554
 OGS  H17  H  HCH2  0   0.207  13.1238  24.4287   0.0712
 OGS  H18  H  HCH2  0   0.205  15.3817  25.3871   0.5815
 OGS  H19  H  HCH2  0   0.212  14.8145  25.8633   2.1665
 OGS  H20  H  HCH2  0   0.205  13.0989  27.3496   1.1017
 OGS  H21  H  HCH2  0   0.214  13.6412  26.8377  -0.4807
 OGS  H22  H  HCH2  0   0.209  15.9017  27.8027  -0.0294
 OGS  H23  H  HCH2  0   0.220  14.6178  28.9872  -0.0338
 OGS  H24  H  HCH3  0   0.227  16.1600  29.4321   1.8468
 OGS  H25  H  HCH3  0   0.215  14.5807  28.9781   2.4784
 OGS  H26  H  HCH3  0   0.220  15.9041  27.8184   2.4945
 OGS  H27  H  HCH2  0   0.278  12.0075  12.7088   2.3353
 OGS  H28  H  HCH2  0   0.295  12.4971  13.8915   1.1345
 OGS  H29  H  HOH1  0   0.487   8.4933  11.9295   3.1579
 OGS  H30  H  HOH1  0   0.463   6.1244  15.9916   1.3223
 OGS  H31  H  HOH1  0   0.467   6.2817  13.8600   3.0482
 OGS  H32  H  H     0   0.512   9.9150  11.0051   2.0028

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
 OGS  O28  S27  double    1.437  0.020  1.437
 OGS  O30  S27  double    1.443  0.020  1.443
 OGS  S27  O23  single    1.597  0.020  1.597
 OGS  S27  O29  single    1.565  0.020  1.565
 OGS  O23  C22  single    1.444  0.020  1.444
 OGS  C19  C20  single    1.527  0.020  1.527
 OGS  C19  C18  single    1.524  0.020  1.524
 OGS  C21  C20  single    1.524  0.020  1.524
 OGS  O05  C04  single    1.398  0.020  1.398
 OGS  O05  C06  single    1.415  0.020  1.415
 OGS  C04  C03  single    1.529  0.020  1.529
 OGS  C04  O07  single    1.398  0.020  1.398
 OGS  C22  C06  single    1.511  0.020  1.511
 OGS  C03  O25  single    1.401  0.020  1.401
 OGS  C03  C02  single    1.532  0.020  1.532
 OGS  C17  C18  single    1.524  0.020  1.524
 OGS  C17  C16  single    1.523  0.020  1.523
 OGS  C12  C13  aromatic  1.390  0.020  1.390
 OGS  C12  C11  aromatic  1.390  0.020  1.390
 OGS  C13  C08  aromatic  1.391  0.020  1.391
 OGS  C06  C01  single    1.525  0.020  1.525
 OGS  C01  C02  single    1.519  0.020  1.519
 OGS  C01  O24  single    1.423  0.020  1.423
 OGS  C14  C11  single    1.503  0.020  1.503
 OGS  C14  C15  single    1.529  0.020  1.529
 OGS  C11  C10  aromatic  1.394  0.020  1.394
 OGS  C08  O07  single    1.361  0.020  1.361
 OGS  C08  C09  aromatic  1.393  0.020  1.393
 OGS  C02  O26  single    1.408  0.020  1.408
 OGS  C16  C15  single    1.523  0.020  1.523
 OGS  C10  C09  aromatic  1.384  0.020  1.384
 OGS  C01  H1   single    0.970  0.020  1.090
 OGS  C02  H2   single    0.970  0.020  1.090
 OGS  C03  H3   single    0.970  0.020  1.090
 OGS  C04  H4   single    0.970  0.020  1.090
 OGS  C06  H5   single    0.970  0.020  1.090
 OGS  C09  H6   single    0.930  0.020  1.080
 OGS  C10  H7   single    0.930  0.020  1.080
 OGS  C12  H8   single    0.930  0.020  1.080
 OGS  C13  H9   single    0.930  0.020  1.080
 OGS  C14  H10  single    0.970  0.020  1.090
 OGS  C14  H11  single    0.970  0.020  1.090
 OGS  C15  H12  single    0.970  0.020  1.090
 OGS  C15  H13  single    0.970  0.020  1.090
 OGS  C16  H14  single    0.970  0.020  1.090
 OGS  C16  H15  single    0.970  0.020  1.090
 OGS  C17  H16  single    0.970  0.020  1.090
 OGS  C17  H17  single    0.970  0.020  1.090
 OGS  C18  H18  single    0.970  0.020  1.090
 OGS  C18  H19  single    0.970  0.020  1.090
 OGS  C19  H20  single    0.970  0.020  1.090
 OGS  C19  H21  single    0.970  0.020  1.090
 OGS  C20  H22  single    0.970  0.020  1.090
 OGS  C20  H23  single    0.970  0.020  1.090
 OGS  C21  H24  single    0.970  0.020  1.090
 OGS  C21  H25  single    0.970  0.020  1.090
 OGS  C21  H26  single    0.970  0.020  1.090
 OGS  C22  H27  single    0.970  0.020  1.090
 OGS  C22  H28  single    0.970  0.020  1.090
 OGS  O24  H29  single    0.850  0.020  0.980
 OGS  O25  H30  single    0.850  0.020  0.980
 OGS  O26  H31  single    0.850  0.020  0.980
 OGS  O29  H32  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
 OGS  H1   C01  O24  109.73  3.000
 OGS  H1   C01  C06  109.16  3.000
 OGS  O24  C01  C06  108.91  3.000
 OGS  H1   C01  C02  108.35  3.000
 OGS  O24  C01  C02  112.20  3.000
 OGS  C06  C01  C02  108.44  3.000
 OGS  H2   C02  O26  110.62  3.000
 OGS  H2   C02  C03  109.72  3.000
 OGS  O26  C02  C03  111.64  3.000
 OGS  H2   C02  C01  109.06  3.000
 OGS  O26  C02  C01  107.65  3.000
 OGS  C03  C02  C01  108.06  3.000
 OGS  H3   C03  O25  111.12  3.000
 OGS  H3   C03  C04  106.13  3.000
 OGS  O25  C03  C04  108.61  3.000
 OGS  H3   C03  C02  107.79  3.000
 OGS  O25  C03  C02  112.19  3.000
 OGS  C04  C03  C02  110.83  3.000
 OGS  H4   C04  O07  110.68  3.000
 OGS  H4   C04  O05  105.77  3.000
 OGS  O07  C04  O05  112.11  3.000
 OGS  H4   C04  C03  110.13  3.000
 OGS  O07  C04  C03  107.39  3.000
 OGS  O05  C04  C03  110.79  3.000
 OGS  H5   C06  O05  110.86  3.000
 OGS  H5   C06  C22  104.81  3.000
 OGS  O05  C06  C22  108.98  3.000
 OGS  H5   C06  C01  109.24  3.000
 OGS  C22  C06  C01  114.85  3.000
 OGS  O05  C06  C01  108.09  3.000
 OGS  O07  C08  C13  124.72  3.000
 OGS  O07  C08  C09  115.85  3.000
 OGS  C13  C08  C09  119.43  3.000
 OGS  H6   C09  C10  120.34  3.000
 OGS  H6   C09  C08  119.49  3.000
 OGS  C10  C09  C08  120.17  3.000
 OGS  H7   C10  C11  119.70  3.000
 OGS  H7   C10  C09  118.85  3.000
 OGS  C11  C10  C09  121.44  3.000
 OGS  C14  C11  C12  121.28  3.000
 OGS  C14  C11  C10  121.26  3.000
 OGS  C12  C11  C10  117.44  3.000
 OGS  H8   C12  C13  118.41  3.000
 OGS  H8   C12  C11  119.47  3.000
 OGS  C13  C12  C11  122.11  3.000
 OGS  H9   C13  C12  118.52  3.000
 OGS  H9   C13  C08  122.06  3.000
 OGS  C12  C13  C08  119.40  3.000
 OGS  H11  C14  H10  106.38  3.000
 OGS  H11  C14  C15  109.04  3.000
 OGS  H10  C14  C15  109.14  3.000
 OGS  H11  C14  C11  109.65  3.000
 OGS  H10  C14  C11  109.66  3.000
 OGS  C15  C14  C11  112.76  3.000
 OGS  H13  C15  H12  106.28  3.000
 OGS  H13  C15  C16  109.68  3.000
 OGS  H12  C15  C16  109.63  3.000
 OGS  H13  C15  C14  109.38  3.000
 OGS  H12  C15  C14  109.15  3.000
 OGS  C16  C15  C14  112.53  3.000
 OGS  H15  C16  H14  106.05  3.000
 OGS  H15  C16  C17  109.31  3.000
 OGS  H14  C16  C17  109.34  3.000
 OGS  H15  C16  C15  109.22  3.000
 OGS  H14  C16  C15  109.27  3.000
 OGS  C17  C16  C15  113.39  3.000
 OGS  H17  C17  H16  106.07  3.000
 OGS  H17  C17  C18  109.38  3.000
 OGS  H16  C17  C18  109.36  3.000
 OGS  H17  C17  C16  109.37  3.000
 OGS  H16  C17  C16  109.40  3.000
 OGS  C18  C17  C16  113.02  3.000
 OGS  H19  C18  H18  106.00  3.000
 OGS  H19  C18  C19  109.98  3.000
 OGS  H18  C18  C19  109.18  3.000
 OGS  H19  C18  C17  108.88  3.000
 OGS  H18  C18  C17  109.37  3.000
 OGS  C19  C18  C17  113.17  3.000
 OGS  H21  C19  H20  105.99  3.000
 OGS  H21  C19  C20  108.84  3.000
 OGS  H20  C19  C20  109.42  3.000
 OGS  H21  C19  C18  108.83  3.000
 OGS  H20  C19  C18  109.34  3.000
 OGS  C20  C19  C18  114.10  3.000
 OGS  H23  C20  H22  105.93  3.000
 OGS  H23  C20  C21  108.95  3.000
 OGS  H22  C20  C21  109.60  3.000
 OGS  H23  C20  C19  108.93  3.000
 OGS  H22  C20  C19  109.14  3.000
 OGS  C21  C20  C19  113.99  3.000
 OGS  H26  C21  H25  107.46  3.000
 OGS  H26  C21  H24  107.37  3.000
 OGS  H25  C21  H24  107.53  3.000
 OGS  H26  C21  C20  112.01  3.000
 OGS  H25  C21  C20  111.02  3.000
 OGS  H24  C21  C20  111.23  3.000
 OGS  H28  C22  H27  107.24  3.000
 OGS  H28  C22  O23  107.06  3.000
 OGS  H27  C22  O23  111.44  3.000
 OGS  H28  C22  C06  110.00  3.000
 OGS  H27  C22  C06  109.45  3.000
 OGS  O23  C22  C06  111.54  3.000
 OGS  C06  O05  C04  114.80  3.000
 OGS  C08  O07  C04  119.84  3.000
 OGS  S27  O23  C22  119.89  3.000
 OGS  H29  O24  C01  108.63  3.000
 OGS  H30  O25  C03  108.53  3.000
 OGS  H31  O26  C02  109.05  3.000
 OGS  H32  O29  S27  115.21  3.000
 OGS  O30  S27  O29  110.38  3.000
 OGS  O29  S27  O28  107.00  3.000
 OGS  O30  S27  O28  120.02  3.000
 OGS  O29  S27  O23  103.79  3.000
 OGS  O30  S27  O23  109.28  3.000
 OGS  O28  S27  O23  105.09  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
 OGS  CONST_01  C11  C12  C13  C08     0.00   0.0  0
 OGS  CONST_02  C11  C10  C09  C08     0.00   0.0  0
 OGS  CONST_03  C12  C13  C08  C09     0.00   0.0  0
 OGS  CONST_04  C12  C11  C10  C09     0.00   0.0  0
 OGS  CONST_05  C13  C12  C11  C10     0.00   0.0  0
 OGS  CONST_06  C13  C08  C09  C10     0.00   0.0  0
 OGS  CONST_07  C14  C11  C10  C09   180.00   0.0  0
 OGS  CONST_08  O07  C08  C09  C10   180.00   0.0  0
 OGS  CONST_09  O07  C08  C13  C12   180.00   0.0  0
 OGS  CONST_10  C14  C11  C12  C13   180.00   0.0  0
 OGS  CONST_11  H8   C12  C13  C08   180.00   0.0  0
 OGS  CONST_12  H7   C10  C09  C08   180.00   0.0  0
 OGS  CONST_13  H9   C13  C08  C09   180.00   0.0  0
 OGS  CONST_14  H6   C09  C10  C11   180.00   0.0  0
 OGS  Var_01    C13  C08  O07  C04   -12.26  30.0  1
 OGS  Var_02    C15  C14  C11  C10   -86.99  30.0  1
 OGS  Var_03    C16  C15  C14  C11  -179.20  30.0  3
 OGS  Var_04    C17  C16  C15  C14   179.80  30.0  2
 OGS  Var_05    C18  C17  C16  C15   179.99  30.0  1
 OGS  Var_06    C19  C18  C17  C16   179.79  30.0  3
 OGS  Var_07    C20  C19  C18  C17  -178.40  30.0  2
 OGS  Var_08    C21  C20  C19  C18   -65.91  30.0  3
 OGS  Var_09    O28  S27  O23  C22  -168.41  30.0  2
 OGS  Var_10    H24  C21  C20  C19  -178.40  30.0  3
 OGS  Var_11    H27  C22  O23  S27     3.54  30.0  3

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
 OGS  chir_01  C01  C06  C02  O24  positiv
 OGS  chir_02  C02  O26  C01  C03  negativ
 OGS  chir_03  C03  O25  C02  C04  positiv
 OGS  chir_04  C04  O07  O05  C03  negativ
 OGS  chir_05  C06  O05  C22  C01  positiv

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
 OGS  plan-1  C08  0.020
 OGS  plan-1  C09  0.020
 OGS  plan-1  C10  0.020
 OGS  plan-1  C11  0.020
 OGS  plan-1  C12  0.020
 OGS  plan-1  C13  0.020
 OGS  plan-1  C14  0.020
 OGS  plan-1  O07  0.020
 OGS  plan-1  H6   0.020
 OGS  plan-1  H7   0.020
 OGS  plan-1  H8   0.020
 OGS  plan-1  H9   0.020

