# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 15:01:57 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 2,4,6-tri(propan-2-yl)benzenesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cc(C(C)C)c(c(c1)C(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
 75D  75D  '2,4,6-tri(propan-2-yl)benzenesulfonic acid'  ligand  42  19  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_75D
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
 75D  OAI  O  OS     0  -0.761  -2.9657  -0.7369  -0.8802
 75D  SAS  S  S      0   1.402  -2.4028  -0.3329   0.4221
 75D  OAG  O  OS     0  -0.728  -3.0195   0.8918   0.9637
 75D  OAH  O  OS    -1  -0.740  -2.4090  -1.4086   1.4314
 75D  CAO  C  CR6    0  -0.451  -0.6471   0.0086   0.1114
 75D  CAM  C  CR6    0   0.225  -0.1440   1.3169   0.0177
 75D  CAQ  C  CH1    0  -0.320  -0.9770   2.5802  -0.1406
 75D  CAD  C  CH3    0  -0.641  -0.9459   3.4231   1.1328
 75D  CAC  C  CH3    0  -0.647  -0.5176   3.4009  -1.3490
 75D  CAJ  C  CR16   0  -0.424   1.2407   1.4927   0.0238
 75D  CAL  C  CR6    0   0.234   2.1308   0.4340   0.0548
 75D  CAP  C  CH1    0  -0.327   3.6224   0.6664   0.1081
 75D  CAB  C  CH3    0  -0.644   4.2103   0.1382   1.4168
 75D  CAA  C  CH3    0  -0.647   4.3356   0.0584  -1.0987
 75D  CAK  C  CR16   0  -0.408   1.5994  -0.8477   0.0083
 75D  CAN  C  CR6    0   0.245   0.2314  -1.0906   0.0146
 75D  CAR  C  CH1    0  -0.324  -0.1929  -2.5438  -0.1457
 75D  CAF  C  CH3    0  -0.642   0.3842  -3.1306  -1.4366
 75D  CAE  C  CH3    0  -0.642   0.2065  -3.3826   1.0661
 75D  H1   H  HCH1   0   0.247  -2.0095   2.3069  -0.3268
 75D  H2   H  HCH3   0   0.213   0.0691   3.7480   1.3713
 75D  H3   H  HCH3   0   0.221  -1.5608   4.3180   1.0177
 75D  H4   H  HCH3   0   0.231  -1.3302   2.8603   1.9825
 75D  H5   H  HCH3   0   0.228  -0.5093   2.8011  -2.2604
 75D  H6   H  HCH3   0   0.228  -1.2041   4.2346  -1.5064
 75D  H7   H  HCH3   0   0.216   0.4800   3.8236  -1.2212
 75D  H8   H  HCR6   0   0.239   1.6371   2.5016  -0.0015
 75D  H9   H  HCH1   0   0.237   3.7835   1.7486   0.0815
 75D  H10  H  HCH3   0   0.219   4.0872  -0.9436   1.4995
 75D  H11  H  HCH3   0   0.229   5.2788   0.3523   1.4749
 75D  H12  H  HCH3   0   0.231   3.7278   0.5947   2.2817
 75D  H13  H  HCH3   0   0.232   3.9380   0.4492  -2.0358
 75D  H14  H  HCH3   0   0.230   5.4031   0.2821  -1.0661
 75D  H15  H  HCH3   0   0.218   4.2314  -1.0281  -1.1196
 75D  H16  H  HCR6   0   0.238   2.2741  -1.6953  -0.0355
 75D  H17  H  HCH1   0   0.243  -1.2713  -2.6091  -0.2431
 75D  H18  H  HCH3   0   0.215   1.4741  -3.1763  -1.4279
 75D  H19  H  HCH3   0   0.227   0.0178  -4.1492  -1.5775
 75D  H20  H  HCH3   0   0.228   0.0803  -2.5461  -2.3063
 75D  H21  H  HCH3   0   0.212   1.2896  -3.4063   1.2020
 75D  H22  H  HCH3   0   0.234  -0.2409  -2.9879   1.9772
 75D  H23  H  HCH3   0   0.222  -0.1305  -4.4139   0.9438

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
 75D  CAA  CAP  single    1.528  0.020  1.528
 75D  CAB  CAP  single    1.529  0.020  1.529
 75D  CAP  CAL  single    1.511  0.020  1.511
 75D  CAL  CAJ  aromatic  1.383  0.020  1.383
 75D  CAL  CAK  aromatic  1.388  0.020  1.388
 75D  CAJ  CAM  aromatic  1.396  0.020  1.396
 75D  CAK  CAN  aromatic  1.389  0.020  1.389
 75D  CAD  CAQ  single    1.527  0.020  1.527
 75D  CAM  CAQ  single    1.521  0.020  1.521
 75D  CAM  CAO  aromatic  1.405  0.020  1.405
 75D  CAC  CAQ  single    1.531  0.020  1.531
 75D  CAN  CAO  aromatic  1.410  0.020  1.410
 75D  CAN  CAR  single    1.522  0.020  1.522
 75D  CAE  CAR  single    1.527  0.020  1.527
 75D  CAO  SAS  single    1.815  0.020  1.815
 75D  CAR  CAF  single    1.531  0.020  1.531
 75D  SAS  OAI  deloc     1.475  0.020  1.475
 75D  SAS  OAG  deloc     1.474  0.020  1.474
 75D  SAS  OAH  deloc     1.475  0.020  1.475
 75D  CAQ  H1   single    0.970  0.020  1.090
 75D  CAD  H2   single    0.970  0.020  1.090
 75D  CAD  H3   single    0.970  0.020  1.090
 75D  CAD  H4   single    0.970  0.020  1.090
 75D  CAC  H5   single    0.970  0.020  1.090
 75D  CAC  H6   single    0.970  0.020  1.090
 75D  CAC  H7   single    0.970  0.020  1.090
 75D  CAJ  H8   single    0.930  0.020  1.080
 75D  CAP  H9   single    0.970  0.020  1.090
 75D  CAB  H10  single    0.970  0.020  1.090
 75D  CAB  H11  single    0.970  0.020  1.090
 75D  CAB  H12  single    0.970  0.020  1.090
 75D  CAA  H13  single    0.970  0.020  1.090
 75D  CAA  H14  single    0.970  0.020  1.090
 75D  CAA  H15  single    0.970  0.020  1.090
 75D  CAK  H16  single    0.930  0.020  1.080
 75D  CAR  H17  single    0.970  0.020  1.090
 75D  CAF  H18  single    0.970  0.020  1.090
 75D  CAF  H19  single    0.970  0.020  1.090
 75D  CAF  H20  single    0.970  0.020  1.090
 75D  CAE  H21  single    0.970  0.020  1.090
 75D  CAE  H22  single    0.970  0.020  1.090
 75D  CAE  H23  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
 75D  CAO  SAS  OAH  104.97  3.000
 75D  OAH  SAS  OAG  110.65  3.000
 75D  CAO  SAS  OAG  108.13  3.000
 75D  OAH  SAS  OAI  113.75  3.000
 75D  OAG  SAS  OAI  113.09  3.000
 75D  CAO  SAS  OAI  105.63  3.000
 75D  CAN  CAO  CAM  119.88  3.000
 75D  CAN  CAO  SAS  117.88  3.000
 75D  CAM  CAO  SAS  122.20  3.000
 75D  CAJ  CAM  CAQ  116.04  3.000
 75D  CAQ  CAM  CAO  125.74  3.000
 75D  CAJ  CAM  CAO  118.18  3.000
 75D  H1   CAQ  CAC  106.58  3.000
 75D  H1   CAQ  CAD  107.55  3.000
 75D  CAC  CAQ  CAD  110.86  3.000
 75D  H1   CAQ  CAM  109.27  3.000
 75D  CAC  CAQ  CAM  111.28  3.000
 75D  CAD  CAQ  CAM  111.12  3.000
 75D  H4   CAD  H3   107.88  3.000
 75D  H4   CAD  H2   108.13  3.000
 75D  H3   CAD  H2   107.61  3.000
 75D  H4   CAD  CAQ  110.98  3.000
 75D  H3   CAD  CAQ  110.67  3.000
 75D  H2   CAD  CAQ  111.42  3.000
 75D  H7   CAC  H6   107.22  3.000
 75D  H7   CAC  H5   107.70  3.000
 75D  H6   CAC  H5   107.71  3.000
 75D  H7   CAC  CAQ  112.93  3.000
 75D  H6   CAC  CAQ  109.54  3.000
 75D  H5   CAC  CAQ  111.52  3.000
 75D  H8   CAJ  CAL  118.51  3.000
 75D  H8   CAJ  CAM  118.67  3.000
 75D  CAL  CAJ  CAM  122.81  3.000
 75D  CAK  CAL  CAP  121.41  3.000
 75D  CAK  CAL  CAJ  117.36  3.000
 75D  CAP  CAL  CAJ  121.22  3.000
 75D  H9   CAP  CAA  107.80  3.000
 75D  H9   CAP  CAB  107.81  3.000
 75D  CAA  CAP  CAB  111.04  3.000
 75D  H9   CAP  CAL  107.26  3.000
 75D  CAB  CAP  CAL  110.90  3.000
 75D  CAA  CAP  CAL  111.83  3.000
 75D  H12  CAB  H11  107.99  3.000
 75D  H12  CAB  H10  107.75  3.000
 75D  H11  CAB  H10  107.50  3.000
 75D  H12  CAB  CAP  111.35  3.000
 75D  H11  CAB  CAP  110.75  3.000
 75D  H10  CAB  CAP  111.33  3.000
 75D  H15  CAA  H14  107.34  3.000
 75D  H15  CAA  H13  107.78  3.000
 75D  H14  CAA  H13  107.99  3.000
 75D  H15  CAA  CAP  111.51  3.000
 75D  H14  CAA  CAP  110.58  3.000
 75D  H13  CAA  CAP  111.46  3.000
 75D  H16  CAK  CAN  118.44  3.000
 75D  H16  CAK  CAL  119.01  3.000
 75D  CAN  CAK  CAL  122.55  3.000
 75D  CAR  CAN  CAK  116.15  3.000
 75D  CAR  CAN  CAO  125.28  3.000
 75D  CAK  CAN  CAO  118.51  3.000
 75D  H17  CAR  CAE  107.34  3.000
 75D  H17  CAR  CAF  106.02  3.000
 75D  CAE  CAR  CAF  111.10  3.000
 75D  H17  CAR  CAN  110.12  3.000
 75D  CAF  CAR  CAN  110.47  3.000
 75D  CAE  CAR  CAN  111.59  3.000
 75D  H20  CAF  H19  107.67  3.000
 75D  H20  CAF  H18  107.88  3.000
 75D  H19  CAF  H18  107.29  3.000
 75D  H20  CAF  CAR  111.21  3.000
 75D  H19  CAF  CAR  109.88  3.000
 75D  H18  CAF  CAR  112.70  3.000
 75D  H23  CAE  H22  108.01  3.000
 75D  H23  CAE  H21  107.43  3.000
 75D  H22  CAE  H21  108.13  3.000
 75D  H23  CAE  CAR  110.45  3.000
 75D  H22  CAE  CAR  110.94  3.000
 75D  H21  CAE  CAR  111.73  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
 75D  CONST_01  CAL  CAJ  CAM  CAO     0.00   0.0  0
 75D  CONST_02  CAL  CAK  CAN  CAO     0.00   0.0  0
 75D  CONST_03  CAK  CAL  CAJ  CAM     0.00   0.0  0
 75D  CONST_04  CAK  CAN  CAO  CAM     0.00   0.0  0
 75D  CONST_05  CAN  CAK  CAL  CAJ     0.00   0.0  0
 75D  CONST_06  CAN  CAO  CAM  CAJ     0.00   0.0  0
 75D  CONST_07  CAJ  CAM  CAO  SAS   180.00   0.0  0
 75D  CONST_08  CAK  CAN  CAO  SAS   180.00   0.0  0
 75D  CONST_09  CAP  CAL  CAJ  CAM   180.00   0.0  0
 75D  CONST_10  CAR  CAN  CAO  CAM   180.00   0.0  0
 75D  CONST_11  CAL  CAJ  CAM  CAQ   180.00   0.0  0
 75D  CONST_12  CAN  CAO  CAM  CAQ   180.00   0.0  0
 75D  CONST_13  CAR  CAN  CAK  CAL   180.00   0.0  0
 75D  CONST_14  CAN  CAK  CAL  CAP   180.00   0.0  0
 75D  CONST_15  H8   CAJ  CAM  CAO   180.00   0.0  0
 75D  CONST_16  H16  CAK  CAN  CAO   180.00   0.0  0
 75D  Var_01    CAM  CAO  SAS  OAI   103.43  30.0  2
 75D  Var_02    CAD  CAQ  CAM  CAO   109.69  30.0  2
 75D  Var_03    CAE  CAR  CAN  CAO  -115.27  30.0  2
 75D  Var_04    CAA  CAP  CAL  CAJ  -119.79  30.0  2
 75D  Var_05    H2   CAD  CAQ  CAM    61.37  30.0  3
 75D  Var_06    H5   CAC  CAQ  CAM    54.23  30.0  3
 75D  Var_07    H13  CAA  CAP  CAL    56.94  30.0  3
 75D  Var_08    H10  CAB  CAP  CAL    63.31  30.0  3
 75D  Var_09    H21  CAE  CAR  CAN   -62.04  30.0  3
 75D  Var_10    H18  CAF  CAR  CAN    64.34  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
 75D  plan-1  SAS  0.020
 75D  plan-1  CAO  0.020
 75D  plan-1  CAM  0.020
 75D  plan-1  CAQ  0.020
 75D  plan-1  CAJ  0.020
 75D  plan-1  CAL  0.020
 75D  plan-1  CAP  0.020
 75D  plan-1  CAK  0.020
 75D  plan-1  CAN  0.020
 75D  plan-1  CAR  0.020
 75D  plan-1  H8   0.020
 75D  plan-1  H16  0.020

