# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 01:34:47 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3CC(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
 BKW  BKW  '2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]ethanoic acid'  ligand  44  27  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BKW
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
 BKW  OP3  O  OC    -1  -0.617   3.4940  -2.8302   1.8469
 BKW  CZ   C  C      0   0.446   3.8896  -1.6833   1.5699
 BKW  OP2  O  O      0  -0.598   5.0483  -1.3271   1.2995
 BKW  C34  C  CH2    0  -0.724   2.8049  -0.5755   1.6387
 BKW  C29  C  CR6    0   0.273   3.2313   0.7219   1.0316
 BKW  C30  C  CR16   0  -0.309   3.8571   1.6675   1.8422
 BKW  C31  C  CR16   0  -0.225   4.2976   2.8842   1.3484
 BKW  C32  C  CR16   0  -0.267   4.1224   3.1976   0.0076
 BKW  C33  C  CR16   0  -0.241   3.5027   2.2843  -0.8271
 BKW  C28  C  CR6    0  -0.261   3.0644   1.0663  -0.3144
 BKW  S1   S  S      0   1.206   2.3146  -0.0573  -1.4707
 BKW  OS1  O  OS     0  -0.656   2.3700   0.5649  -2.7927
 BKW  OS2  O  OS     0  -0.645   2.8913  -1.3883  -1.3120
 BKW  C1   C  CR6    0  -0.200   0.6073  -0.1276  -0.9999
 BKW  C6   C  CR16   0  -0.194  -0.1521   1.0346  -1.0463
 BKW  C5   C  CR16   0  -0.306  -1.4946   0.9777  -0.7239
 BKW  C4   C  CR6    0   0.115  -2.1043  -0.2326  -0.3759
 BKW  C3   C  CR16   0  -0.312  -1.3192  -1.3867  -0.3525
 BKW  C2   C  CR16   0  -0.227   0.0307  -1.3414  -0.6601
 BKW  C7   C  CR6    0   0.066  -3.5378  -0.2839  -0.0403
 BKW  C12  C  CR16   0  -0.292  -4.0251  -1.1760   0.9206
 BKW  C11  C  CR16   0  -0.327  -5.3661  -1.2233   1.2422
 BKW  C10  C  CR6    0   0.378  -6.2749  -0.3752   0.6039
 BKW  O13  O  O2     0  -0.467  -7.5601  -0.4870   0.9782
 BKW  C14  C  CH3    0  -0.438  -8.5186   0.3644   0.3803
 BKW  C9   C  CR16   0  -0.368  -5.8084   0.5165  -0.3596
 BKW  C8   C  CR16   0  -0.293  -4.4559   0.5544  -0.6673
 BKW  H2   H  HCH2   0   0.249   1.8734  -0.9516   1.2180
 BKW  H3   H  HCH2   0   0.262   2.5916  -0.4024   2.6980
 BKW  H4   H  HCR6   0   0.259   3.9961   1.4372   2.8913
 BKW  H5   H  HCR6   0   0.266   4.7781   3.5912   2.0122
 BKW  H6   H  HCR6   0   0.266   4.4630   4.1451  -0.3869
 BKW  H7   H  HCR6   0   0.280   3.3620   2.5237  -1.8716
 BKW  H8   H  HCR6   0   0.285   0.2929   1.9856  -1.3101
 BKW  H9   H  HCR6   0   0.269  -2.0723   1.8926  -0.7275
 BKW  H10  H  HCR6   0   0.267  -1.7631  -2.3430  -0.1096
 BKW  H11  H  HCR6   0   0.289   0.6202  -2.2479  -0.6340
 BKW  H12  H  HCR6   0   0.260  -3.3441  -1.8318   1.4481
 BKW  H13  H  HCR6   0   0.267  -5.7202  -1.9116   1.9995
 BKW  H14  H  HCH3   0   0.231  -8.2973   1.4194   0.5611
 BKW  H15  H  HCH3   0   0.231  -8.5955   0.1996  -0.6974
 BKW  H16  H  HCH3   0   0.262  -9.4739   0.1232   0.8395
 BKW  H17  H  HCR6   0   0.283  -6.4786   1.1834  -0.8838
 BKW  H18  H  HCR6   0   0.261  -4.1246   1.2446  -1.4332

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
 BKW  C31  C32  aromatic  1.388  0.020  1.388
 BKW  C31  C30  aromatic  1.385  0.020  1.385
 BKW  C32  C33  aromatic  1.384  0.020  1.384
 BKW  C30  C29  aromatic  1.394  0.020  1.394
 BKW  C33  C28  aromatic  1.392  0.020  1.392
 BKW  C29  C28  aromatic  1.399  0.020  1.399
 BKW  C29  C34  single    1.495  0.020  1.495
 BKW  C28  S1   single    1.778  0.020  1.778
 BKW  OS2  S1   double    1.459  0.020  1.459
 BKW  OP2  CZ   deloc     1.242  0.020  1.242
 BKW  C34  CZ   single    1.552  0.020  1.552
 BKW  S1   OS1  double    1.462  0.020  1.462
 BKW  S1   C1   single    1.772  0.020  1.772
 BKW  CZ   OP3  deloc     1.244  0.020  1.244
 BKW  C2   C1   aromatic  1.386  0.020  1.386
 BKW  C2   C3   aromatic  1.385  0.020  1.385
 BKW  C1   C6   aromatic  1.389  0.020  1.389
 BKW  C3   C4   aromatic  1.396  0.020  1.396
 BKW  C6   C5   aromatic  1.382  0.020  1.382
 BKW  C4   C5   aromatic  1.399  0.020  1.399
 BKW  C4   C7   single    1.473  0.020  1.473
 BKW  C8   C9   aromatic  1.388  0.020  1.388
 BKW  C8   C7   aromatic  1.392  0.020  1.392
 BKW  C9   C10  aromatic  1.393  0.020  1.393
 BKW  C7   C12  aromatic  1.399  0.020  1.399
 BKW  C10  O13  single    1.343  0.020  1.343
 BKW  C10  C11  aromatic  1.397  0.020  1.397
 BKW  C12  C11  aromatic  1.380  0.020  1.380
 BKW  O13  C14  single    1.415  0.020  1.415
 BKW  C34  H2   single    0.970  0.020  1.090
 BKW  C34  H3   single    0.970  0.020  1.090
 BKW  C30  H4   single    0.930  0.020  1.080
 BKW  C31  H5   single    0.930  0.020  1.080
 BKW  C32  H6   single    0.930  0.020  1.080
 BKW  C33  H7   single    0.930  0.020  1.080
 BKW  C6   H8   single    0.930  0.020  1.080
 BKW  C5   H9   single    0.930  0.020  1.080
 BKW  C3   H10  single    0.930  0.020  1.080
 BKW  C2   H11  single    0.930  0.020  1.080
 BKW  C12  H12  single    0.930  0.020  1.080
 BKW  C11  H13  single    0.930  0.020  1.080
 BKW  C14  H14  single    0.970  0.020  1.090
 BKW  C14  H15  single    0.970  0.020  1.090
 BKW  C14  H16  single    0.970  0.020  1.090
 BKW  C9   H17  single    0.930  0.020  1.080
 BKW  C8   H18  single    0.930  0.020  1.080

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
 BKW  C34  CZ   OP2  117.19  3.000
 BKW  C34  CZ   OP3  115.20  3.000
 BKW  OP2  CZ   OP3  127.55  3.000
 BKW  H3   C34  H2   105.18  3.000
 BKW  H3   C34  C29  108.15  3.000
 BKW  H2   C34  C29  112.76  3.000
 BKW  H3   C34  CZ   106.98  3.000
 BKW  H2   C34  CZ   109.52  3.000
 BKW  C29  C34  CZ   113.72  3.000
 BKW  C28  C29  C30  116.48  3.000
 BKW  C28  C29  C34  124.78  3.000
 BKW  C30  C29  C34  118.74  3.000
 BKW  H4   C30  C31  119.43  3.000
 BKW  H4   C30  C29  118.47  3.000
 BKW  C31  C30  C29  122.10  3.000
 BKW  H5   C31  C32  120.06  3.000
 BKW  H5   C31  C30  119.77  3.000
 BKW  C32  C31  C30  120.17  3.000
 BKW  H6   C32  C33  119.95  3.000
 BKW  H6   C32  C31  120.69  3.000
 BKW  C33  C32  C31  119.35  3.000
 BKW  H7   C33  C28  120.58  3.000
 BKW  H7   C33  C32  119.67  3.000
 BKW  C28  C33  C32  119.75  3.000
 BKW  S1   C28  C33  116.49  3.000
 BKW  S1   C28  C29  121.35  3.000
 BKW  C33  C28  C29  122.14  3.000
 BKW  C1   S1   OS2  108.40  3.000
 BKW  C1   S1   OS1  107.07  3.000
 BKW  OS2  S1   OS1  118.13  3.000
 BKW  C1   S1   C28  104.98  3.000
 BKW  OS1  S1   C28  107.64  3.000
 BKW  OS2  S1   C28  109.82  3.000
 BKW  C2   C1   C6   120.89  3.000
 BKW  C6   C1   S1   118.98  3.000
 BKW  C2   C1   S1   120.04  3.000
 BKW  H8   C6   C5   119.49  3.000
 BKW  H8   C6   C1   121.23  3.000
 BKW  C5   C6   C1   119.27  3.000
 BKW  H9   C5   C4   119.97  3.000
 BKW  H9   C5   C6   118.89  3.000
 BKW  C4   C5   C6   121.13  3.000
 BKW  C7   C4   C3   120.97  3.000
 BKW  C7   C4   C5   120.72  3.000
 BKW  C3   C4   C5   118.31  3.000
 BKW  H10  C3   C2   118.59  3.000
 BKW  H10  C3   C4   120.25  3.000
 BKW  C2   C3   C4   121.15  3.000
 BKW  H11  C2   C3   119.89  3.000
 BKW  H11  C2   C1   120.87  3.000
 BKW  C3   C2   C1   119.24  3.000
 BKW  C8   C7   C12  117.62  3.000
 BKW  C12  C7   C4   121.18  3.000
 BKW  C8   C7   C4   121.20  3.000
 BKW  H12  C12  C11  118.49  3.000
 BKW  H12  C12  C7   120.12  3.000
 BKW  C11  C12  C7   121.37  3.000
 BKW  H13  C11  C10  119.51  3.000
 BKW  H13  C11  C12  120.17  3.000
 BKW  C10  C11  C12  120.32  3.000
 BKW  C9   C10  O13  124.50  3.000
 BKW  O13  C10  C11  116.39  3.000
 BKW  C9   C10  C11  119.11  3.000
 BKW  C14  O13  C10  118.71  3.000
 BKW  H16  C14  H15  108.74  3.000
 BKW  H16  C14  H14  108.80  3.000
 BKW  H15  C14  H14  108.84  3.000
 BKW  H16  C14  O13  106.46  3.000
 BKW  H15  C14  O13  111.94  3.000
 BKW  H14  C14  O13  111.96  3.000
 BKW  H17  C9   C8   118.68  3.000
 BKW  H17  C9   C10  121.51  3.000
 BKW  C8   C9   C10  119.81  3.000
 BKW  H18  C8   C9   118.19  3.000
 BKW  H18  C8   C7   120.03  3.000
 BKW  C9   C8   C7   121.77  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
 BKW  CONST_01  C32  C31  C30  C29     0.00   0.0  0
 BKW  CONST_02  C32  C33  C28  C29     0.00   0.0  0
 BKW  CONST_03  C33  C32  C31  C30     0.00   0.0  0
 BKW  CONST_04  C33  C28  C29  C30     0.00   0.0  0
 BKW  CONST_05  C28  C33  C32  C31     0.00   0.0  0
 BKW  CONST_06  C28  C29  C30  C31     0.00   0.0  0
 BKW  CONST_07  C4   C3   C2   C1      0.00   0.0  0
 BKW  CONST_08  C4   C5   C6   C1      0.00   0.0  0
 BKW  CONST_09  C3   C2   C1   C6      0.00   0.0  0
 BKW  CONST_10  C3   C4   C5   C6      0.00   0.0  0
 BKW  CONST_11  C7   C4   C5   C6    180.00   0.0  0
 BKW  CONST_12  C2   C1   C6   C5      0.00   0.0  0
 BKW  CONST_13  C2   C3   C4   C5      0.00   0.0  0
 BKW  CONST_16  C9   C8   C7   C4    180.00   0.0  0
 BKW  CONST_17  C11  C12  C7   C4    180.00   0.0  0
 BKW  CONST_20  C7   C4   C3   C2    180.00   0.0  0
 BKW  CONST_21  C10  C9   C8   C7      0.00   0.0  0
 BKW  CONST_22  C10  C11  C12  C7      0.00   0.0  0
 BKW  CONST_23  C9   C8   C7   C12     0.00   0.0  0
 BKW  CONST_24  C9   C10  C11  C12     0.00   0.0  0
 BKW  CONST_25  C8   C9   C10  C11     0.00   0.0  0
 BKW  CONST_26  C8   C7   C12  C11     0.00   0.0  0
 BKW  CONST_27  C31  C30  C29  C34   180.00   0.0  0
 BKW  CONST_28  C33  C28  C29  C34   180.00   0.0  0
 BKW  CONST_29  S1   C28  C29  C30   180.00   0.0  0
 BKW  CONST_30  S1   C28  C33  C32   180.00   0.0  0
 BKW  CONST_31  C3   C2   C1   S1    180.00   0.0  0
 BKW  CONST_32  C5   C6   C1   S1    180.00   0.0  0
 BKW  CONST_33  O13  C10  C11  C12   180.00   0.0  0
 BKW  CONST_34  C8   C9   C10  O13   180.00   0.0  0
 BKW  CONST_35  H5   C31  C30  C29   180.00   0.0  0
 BKW  CONST_36  H7   C33  C28  C29   180.00   0.0  0
 BKW  CONST_37  H6   C32  C31  C30   180.00   0.0  0
 BKW  CONST_38  H4   C30  C31  C32   180.00   0.0  0
 BKW  CONST_39  H10  C3   C2   C1    180.00   0.0  0
 BKW  CONST_40  H9   C5   C6   C1    180.00   0.0  0
 BKW  CONST_41  H11  C2   C1   C6    180.00   0.0  0
 BKW  CONST_42  H8   C6   C5   C4    180.00   0.0  0
 BKW  CONST_43  H18  C8   C7   C4      0.00   0.0  0
 BKW  CONST_44  H12  C12  C7   C4      0.00   0.0  0
 BKW  CONST_45  H17  C9   C8   C7    180.00   0.0  0
 BKW  CONST_46  H13  C11  C12  C7    180.00   0.0  0
 BKW  Var_01    C1   S1   C28  C29    69.80  30.0  2
 BKW  Var_02    C2   C1   S1   C28  -121.75  30.0  2
 BKW  Var_03    C30  C29  C34  CZ    -90.20  30.0  2
 BKW  Var_04    C9   C10  O13  C14    -1.04  30.0  2
 BKW  Var_05    C29  C34  CZ   OP3  -167.87  30.0  2
 BKW  Var_06    H14  C14  O13  C10   -59.93  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
 BKW  plan-1  C34  0.020
 BKW  plan-1  C29  0.020
 BKW  plan-1  C30  0.020
 BKW  plan-1  C31  0.020
 BKW  plan-1  C32  0.020
 BKW  plan-1  C33  0.020
 BKW  plan-1  C28  0.020
 BKW  plan-1  S1   0.020
 BKW  plan-1  H4   0.020
 BKW  plan-1  H5   0.020
 BKW  plan-1  H6   0.020
 BKW  plan-1  H7   0.020
 BKW  plan-2  S1   0.020
 BKW  plan-2  C1   0.020
 BKW  plan-2  C6   0.020
 BKW  plan-2  C5   0.020
 BKW  plan-2  C4   0.020
 BKW  plan-2  C3   0.020
 BKW  plan-2  C2   0.020
 BKW  plan-2  C7   0.020
 BKW  plan-2  H8   0.020
 BKW  plan-2  H9   0.020
 BKW  plan-2  H10  0.020
 BKW  plan-2  H11  0.020
 BKW  plan-3  C4   0.020
 BKW  plan-3  C7   0.020
 BKW  plan-3  C12  0.020
 BKW  plan-3  C11  0.020
 BKW  plan-3  C10  0.020
 BKW  plan-3  O13  0.020
 BKW  plan-3  C9   0.020
 BKW  plan-3  C8   0.020
 BKW  plan-3  H12  0.020
 BKW  plan-3  H13  0.020
 BKW  plan-3  H17  0.020
 BKW  plan-3  H18  0.020
 BKW  plan-4  OP3  0.020
 BKW  plan-4  CZ   0.020
 BKW  plan-4  OP2  0.020
 BKW  plan-4  C34  0.020

