# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 16:35:16 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  43  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 PERFECT
;

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  -0.639  -2.7847  -1.1766  -1.1005
 75D  SAS  S  S     0   1.437  -2.3911  -0.2854  -0.0231
 75D  OAG  O  OS    0  -0.625  -3.1871   0.9134   0.1473
 75D  OAH  O  OS    0  -0.709  -2.4189  -1.0754   1.3757
 75D  CAO  C  CR6   0  -0.466  -0.6355   0.0263  -0.0811
 75D  CAM  C  CR6   0   0.250  -0.1212   1.3374  -0.1483
 75D  CAQ  C  CH1   0  -0.327  -0.9344   2.6221  -0.2152
 75D  CAD  C  CH3   0  -0.637  -1.2044   3.1365   1.2009
 75D  CAC  C  CH3   0  -0.662  -0.2745   3.7138  -1.0592
 75D  CAJ  C  CR16  0  -0.435   1.2639   1.4754  -0.1177
 75D  CAL  C  CR6   0   0.264   2.1308   0.3986  -0.0487
 75D  CAP  C  CH1   0  -0.333   3.6241   0.6060   0.0161
 75D  CAB  C  CH3   0  -0.645   4.1773   0.1301   1.3599
 75D  CAA  C  CH3   0  -0.648   4.3402  -0.0761  -1.1486
 75D  CAK  C  CR16  0  -0.415   1.5823  -0.8744  -0.0383
 75D  CAN  C  CR6   0   0.301   0.2137  -1.1022  -0.0591
 75D  CAR  C  CH1   0  -0.340  -0.2064  -2.5668  -0.0627
 75D  CAF  C  CH3   0  -0.641   0.3151  -3.2686  -1.3180
 75D  CAE  C  CH3   0  -0.641   0.2611  -3.2744   1.2092
 75D  H1   H  HCH1  0   0.258  -1.8874   2.4176  -0.6905
 75D  H2   H  HCH3  0   0.220  -0.2721   3.4232   1.6918
 75D  H3   H  HCH3  0   0.231  -1.8479   4.0172   1.1698
 75D  H4   H  HCH3  0   0.231  -1.6943   2.3868   1.8206
 75D  H5   H  HCH3  0   0.237   0.0009   3.3511  -2.0501
 75D  H6   H  HCH3  0   0.241  -0.9832   4.5326  -1.1895
 75D  H7   H  HCH3  0   0.222   0.6150   4.1377  -0.5924
 75D  H8   H  HCR6  0   0.249   1.6876   2.4702  -0.1495
 75D  H9   H  HCH1  0   0.246   3.8073   1.6818  -0.0612
 75D  H10  H  HCH3  0   0.221   4.0437  -0.9460   1.4866
 75D  H11  H  HCH3  0   0.235   5.2457   0.3387   1.4289
 75D  H12  H  HCH3  0   0.235   3.6819   0.6286   2.1936
 75D  H13  H  HCH3  0   0.236   3.9651   0.2759  -2.1099
 75D  H14  H  HCH3  0   0.236   5.4105   0.1300  -1.1085
 75D  H15  H  HCH3  0   0.221   4.2158  -1.1599  -1.1169
 75D  H16  H  HCR6  0   0.254   2.2454  -1.7304  -0.0129
 75D  H17  H  HCH1  0   0.251  -1.2843  -2.6667  -0.0967
 75D  H18  H  HCH3  0   0.223   1.4047  -3.2813  -1.3653
 75D  H19  H  HCH3  0   0.235  -0.0244  -4.3053  -1.3296
 75D  H20  H  HCH3  0   0.235  -0.0562  -2.7851  -2.2220
 75D  H21  H  HCH3  0   0.222   1.3484  -3.2978   1.2925
 75D  H22  H  HCH3  0   0.235  -0.1352  -2.7881   2.1006
 75D  H23  H  HCH3  0   0.234  -0.0882  -4.3079   1.2078
 75D  H24  H  H     0   0.502  -3.2327  -1.6021   1.4650

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    1.509  0.020  1.509
 75D  CAL  CAJ  aromatic  1.384  0.020  1.384
 75D  CAL  CAK  aromatic  1.386  0.020  1.386
 75D  CAJ  CAM  aromatic  1.392  0.020  1.392
 75D  CAK  CAN  aromatic  1.388  0.020  1.388
 75D  CAD  CAQ  single    1.531  0.020  1.531
 75D  CAM  CAQ  single    1.522  0.020  1.522
 75D  CAM  CAO  aromatic  1.410  0.020  1.410
 75D  CAC  CAQ  single    1.530  0.020  1.530
 75D  CAN  CAO  aromatic  1.413  0.020  1.413
 75D  CAN  CAR  single    1.524  0.020  1.524
 75D  CAE  CAR  single    1.529  0.020  1.529
 75D  CAO  SAS  single    1.784  0.020  1.784
 75D  CAR  CAF  single    1.530  0.020  1.530
 75D  SAS  OAI  double    1.453  0.020  1.453
 75D  SAS  OAG  double    1.449  0.020  1.449
 75D  SAS  OAH  single    1.607  0.020  1.607
 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
 75D  OAH  H24  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
 75D  CAO  SAS  OAH   97.54  3.000
 75D  OAH  SAS  OAG  107.15  3.000
 75D  CAO  SAS  OAG  113.57  3.000
 75D  OAH  SAS  OAI  109.84  3.000
 75D  OAG  SAS  OAI  116.48  3.000
 75D  CAO  SAS  OAI  110.47  3.000
 75D  H24  OAH  SAS  111.12  3.000
 75D  CAN  CAO  CAM  121.63  3.000
 75D  CAN  CAO  SAS  116.84  3.000
 75D  CAM  CAO  SAS  121.53  3.000
 75D  CAJ  CAM  CAQ  116.67  3.000
 75D  CAQ  CAM  CAO  126.31  3.000
 75D  CAJ  CAM  CAO  117.00  3.000
 75D  H1   CAQ  CAC  105.78  3.000
 75D  H1   CAQ  CAD  108.29  3.000
 75D  CAC  CAQ  CAD  110.29  3.000
 75D  H1   CAQ  CAM  109.25  3.000
 75D  CAC  CAQ  CAM  113.34  3.000
 75D  CAD  CAQ  CAM  109.71  3.000
 75D  H4   CAD  H3   107.85  3.000
 75D  H4   CAD  H2   108.00  3.000
 75D  H3   CAD  H2   107.72  3.000
 75D  H4   CAD  CAQ  112.00  3.000
 75D  H3   CAD  CAQ  110.42  3.000
 75D  H2   CAD  CAQ  110.71  3.000
 75D  H7   CAC  H6   106.82  3.000
 75D  H7   CAC  H5   108.19  3.000
 75D  H6   CAC  H5   107.78  3.000
 75D  H7   CAC  CAQ  113.15  3.000
 75D  H6   CAC  CAQ  108.75  3.000
 75D  H5   CAC  CAQ  111.90  3.000
 75D  H8   CAJ  CAL  118.14  3.000
 75D  H8   CAJ  CAM  118.70  3.000
 75D  CAL  CAJ  CAM  123.17  3.000
 75D  CAK  CAL  CAP  121.16  3.000
 75D  CAK  CAL  CAJ  117.84  3.000
 75D  CAP  CAL  CAJ  121.00  3.000
 75D  H9   CAP  CAA  107.86  3.000
 75D  H9   CAP  CAB  107.91  3.000
 75D  CAA  CAP  CAB  111.19  3.000
 75D  H9   CAP  CAL  107.32  3.000
 75D  CAB  CAP  CAL  110.67  3.000
 75D  CAA  CAP  CAL  111.70  3.000
 75D  H12  CAB  H11  108.01  3.000
 75D  H12  CAB  H10  107.84  3.000
 75D  H11  CAB  H10  107.52  3.000
 75D  H12  CAB  CAP  111.43  3.000
 75D  H11  CAB  CAP  110.51  3.000
 75D  H10  CAB  CAP  111.38  3.000
 75D  H15  CAA  H14  107.36  3.000
 75D  H15  CAA  H13  107.88  3.000
 75D  H14  CAA  H13  108.00  3.000
 75D  H15  CAA  CAP  111.57  3.000
 75D  H14  CAA  CAP  110.33  3.000
 75D  H13  CAA  CAP  111.52  3.000
 75D  H16  CAK  CAN  118.32  3.000
 75D  H16  CAK  CAL  118.93  3.000
 75D  CAN  CAK  CAL  122.75  3.000
 75D  CAR  CAN  CAK  115.46  3.000
 75D  CAR  CAN  CAO  127.03  3.000
 75D  CAK  CAN  CAO  117.52  3.000
 75D  H17  CAR  CAE  106.72  3.000
 75D  H17  CAR  CAF  105.74  3.000
 75D  CAE  CAR  CAF  111.47  3.000
 75D  H17  CAR  CAN  111.30  3.000
 75D  CAF  CAR  CAN  110.42  3.000
 75D  CAE  CAR  CAN  111.02  3.000
 75D  H20  CAF  H19  107.85  3.000
 75D  H20  CAF  H18  108.03  3.000
 75D  H19  CAF  H18  107.42  3.000
 75D  H20  CAF  CAR  111.14  3.000
 75D  H19  CAF  CAR  109.79  3.000
 75D  H18  CAF  CAR  112.43  3.000
 75D  H23  CAE  H22  107.90  3.000
 75D  H23  CAE  H21  107.40  3.000
 75D  H22  CAE  H21  108.03  3.000
 75D  H23  CAE  CAR  109.84  3.000
 75D  H22  CAE  CAR  111.26  3.000
 75D  H21  CAE  CAR  112.23  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   124.40  30.0  3
 75D  Var_02    CAD  CAQ  CAM  CAO    90.33  30.0  2
 75D  Var_03    CAE  CAR  CAN  CAO  -118.07  30.0  2
 75D  Var_04    CAA  CAP  CAL  CAJ  -121.19  30.0  2
 75D  Var_05    H2   CAD  CAQ  CAM    64.90  30.0  3
 75D  Var_06    H5   CAC  CAQ  CAM    52.08  30.0  3
 75D  Var_07    H13  CAA  CAP  CAL    57.10  30.0  3
 75D  Var_08    H10  CAB  CAP  CAL    64.13  30.0  3
 75D  Var_09    H21  CAE  CAR  CAN   -63.16  30.0  3
 75D  Var_10    H18  CAF  CAR  CAN    62.70  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

