# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 02:10:19 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OC)c(\C=C\[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1
#
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
 6FS  6FS  N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine  ligand  55  31  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6FS
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
 6FS  C1   C  CR16   0  -0.520   6.2834   0.9539  -0.1095
 6FS  C2   C  CR6    0   0.413   4.9407   1.2238   0.0824
 6FS  C3   C  CR6    0  -0.140   3.9701   0.1885   0.1164
 6FS  C5   C  CR16   0  -0.570   5.7871  -1.4154  -0.2481
 6FS  C6   C  CR6    0   0.455   6.7007  -0.3674  -0.2740
 6FS  C7   C  CH3    0  -0.444   8.5276  -1.8434  -0.6400
 6FS  C8   C  CH3    0  -0.442   3.8891  -3.4470  -0.1641
 6FS  C10  C  CH3    0  -0.438   5.3783   3.5577   0.2346
 6FS  C11  C  C1     0  -0.526   1.4877  -0.2235   0.3875
 6FS  C12  C  CH2    0  -0.711  -0.9076   0.4332  -0.9192
 6FS  C13  C  CR16   0  -0.310  -2.6595   2.2178  -0.8744
 6FS  C14  C  CR16   0  -0.375  -3.9873   2.6150  -0.7143
 6FS  C15  C  CR6    0   0.306  -4.9738   1.6838  -0.4507
 6FS  C16  C  CR6    0   0.302  -4.6513   0.3082  -0.3329
 6FS  C19  C  CH3    0  -0.432  -6.6921   3.3236  -0.3701
 6FS  C21  C  C      0   0.408  -6.6607  -2.6410   0.8104
 6FS  O7   O  OC    -1  -0.611  -6.5686  -3.8650   1.0075
 6FS  S1   S  S      0   1.219  -0.0753   0.5117   0.6822
 6FS  C18  C  CR6    0   0.117  -2.3258   0.8797  -0.7734
 6FS  O8   O  O      0  -0.600  -7.6520  -1.9124   1.0114
 6FS  O4   O  OS     0  -0.682  -0.8108  -0.3498   1.6097
 6FS  O3   O  O2     0  -0.466   4.4745   2.4672   0.2459
 6FS  C17  C  CR16   0  -0.376  -3.3183  -0.0612  -0.4922
 6FS  C9   C  C1     0  -0.148   2.5851   0.5464   0.3261
 6FS  O1   O  O2     0  -0.463   8.0141  -0.5364  -0.4533
 6FS  C4   C  CR6    0   0.429   4.4384  -1.1303  -0.0551
 6FS  C20  C  CH2    0  -0.429  -5.3831  -1.9565   0.2809
 6FS  O5   O  OS     0  -0.676   0.0887   1.9239   1.0353
 6FS  O2   O  O2     0  -0.467   3.5120  -2.0888  -0.0194
 6FS  H1   H  HCR6   0   0.290   7.0273   1.7371  -0.1374
 6FS  H5   H  HCR6   0   0.307   6.1150  -2.4352  -0.3802
 6FS  H72  H  HCH3   0   0.235   8.3329  -2.4848   0.2225
 6FS  H71  H  HCH3   0   0.236   8.1183  -2.3155  -1.5359
 6FS  H73  H  HCH3   0   0.267   9.6020  -1.7347  -0.7609
 6FS  H82  H  HCH3   0   0.270   2.9717  -4.0243  -0.0896
 6FS  H81  H  HCH3   0   0.238   4.3502  -3.6378  -1.1354
 6FS  H83  H  HCH3   0   0.237   4.5719  -3.7636   0.6270
 6FS  H10  H  HCH3   0   0.267   4.7799   4.4501   0.3967
 6FS  H9M  H  HCH3   0   0.235   6.1199   3.4764   1.0321
 6FS  H9L  H  HCH3   0   0.235   5.8927   3.6457  -0.7246
 6FS  H11  H  H      0   0.319   1.4417  -1.2949   0.2710
 6FS  H9N  H  HCH2   0   0.314  -0.3310   1.0651  -1.5956
 6FS  H12  H  HCH2   0   0.312  -0.8309  -0.6008  -1.2594
 6FS  H13  H  HCR6   0   0.244  -1.9019   2.9618  -1.0832
 6FS  H14  H  HCR6   0   0.273  -4.2282   3.6660  -0.8021
 6FS  H9P  H  HCH3   0   0.227  -6.2255   3.9379   0.4047
 6FS  H19  H  HCH3   0   0.227  -6.4661   3.7582  -1.3474
 6FS  H9O  H  HCH3   0   0.259  -7.7693   3.3336  -0.2228
 6FS  H17  H  HCR6   0   0.258  -3.0393  -1.1036  -0.4079
 6FS  H9   H  H      0   0.281   2.4207   1.6085   0.4644
 6FS  H9Q  H  HCH2   0   0.225  -4.6168  -2.0231   1.0682
 6FS  H20  H  HCH2   0   0.223  -4.9970  -2.5362  -0.5643
 6FS  H15  H  HNH1   0   0.359  -6.5164  -0.2574   0.2853
 6FS  O6   O  O2     0  -0.482  -6.2855   1.9739  -0.2883
 6FS  N1   N  NH1    0  -0.679  -5.6480  -0.5974  -0.0996

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
 6FS  C19  O6   single    1.412  0.020  1.412
 6FS  O6   C15  single    1.353  0.020  1.353
 6FS  N1   C20  single    1.436  0.020  1.436
 6FS  N1   C16  single    1.367  0.020  1.367
 6FS  C20  C21  single    1.543  0.020  1.543
 6FS  C15  C16  aromatic  1.418  0.020  1.418
 6FS  C15  C14  aromatic  1.382  0.020  1.382
 6FS  O5   S1   double    1.465  0.020  1.465
 6FS  C16  C17  aromatic  1.392  0.020  1.392
 6FS  O8   C21  deloc     1.247  0.020  1.247
 6FS  C14  C13  aromatic  1.395  0.020  1.395
 6FS  C21  O7   deloc     1.243  0.020  1.243
 6FS  C17  C18  aromatic  1.396  0.020  1.396
 6FS  C13  C18  aromatic  1.383  0.020  1.383
 6FS  C18  C12  single    1.494  0.020  1.494
 6FS  S1   C12  single    1.807  0.020  1.807
 6FS  S1   O4   double    1.464  0.020  1.464
 6FS  S1   C11  single    1.752  0.020  1.752
 6FS  C10  O3   single    1.416  0.020  1.416
 6FS  O3   C2   single    1.338  0.020  1.338
 6FS  C9   C11  double    1.342  0.020  1.342
 6FS  C9   C3   single    1.446  0.020  1.446
 6FS  C2   C3   aromatic  1.420  0.020  1.420
 6FS  C2   C1   aromatic  1.383  0.020  1.383
 6FS  C3   C4   aromatic  1.410  0.020  1.410
 6FS  C1   C6   aromatic  1.395  0.020  1.395
 6FS  C4   O2   single    1.334  0.020  1.334
 6FS  C4   C5   aromatic  1.392  0.020  1.392
 6FS  O2   C8   single    1.417  0.020  1.417
 6FS  C6   C5   aromatic  1.391  0.020  1.391
 6FS  C6   O1   single    1.336  0.020  1.336
 6FS  O1   C7   single    1.417  0.020  1.417
 6FS  C1   H1   single    0.930  0.020  1.080
 6FS  C5   H5   single    0.930  0.020  1.080
 6FS  C7   H72  single    0.970  0.020  1.090
 6FS  C7   H71  single    0.970  0.020  1.090
 6FS  C7   H73  single    0.970  0.020  1.090
 6FS  C8   H82  single    0.970  0.020  1.090
 6FS  C8   H81  single    0.970  0.020  1.090
 6FS  C8   H83  single    0.970  0.020  1.090
 6FS  C10  H10  single    0.970  0.020  1.090
 6FS  C10  H9M  single    0.970  0.020  1.090
 6FS  C10  H9L  single    0.970  0.020  1.090
 6FS  C11  H11  single    0.930  0.020  1.080
 6FS  C12  H9N  single    0.970  0.020  1.090
 6FS  C12  H12  single    0.970  0.020  1.090
 6FS  C13  H13  single    0.930  0.020  1.080
 6FS  C14  H14  single    0.930  0.020  1.080
 6FS  C19  H9P  single    0.970  0.020  1.090
 6FS  C19  H19  single    0.970  0.020  1.090
 6FS  C19  H9O  single    0.970  0.020  1.090
 6FS  C17  H17  single    0.930  0.020  1.080
 6FS  C9   H9   single    0.930  0.020  1.080
 6FS  C20  H9Q  single    0.970  0.020  1.090
 6FS  C20  H20  single    0.970  0.020  1.090
 6FS  N1   H15  single    0.890  0.020  1.040

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
 6FS  H1   C1   C6   118.52  3.000
 6FS  H1   C1   C2   122.04  3.000
 6FS  C6   C1   C2   119.44  3.000
 6FS  O3   C2   C3   115.89  3.000
 6FS  C3   C2   C1   121.65  3.000
 6FS  O3   C2   C1   122.45  3.000
 6FS  C4   C3   C9   124.57  3.000
 6FS  C4   C3   C2   116.88  3.000
 6FS  C9   C3   C2   118.55  3.000
 6FS  H5   C5   C4   120.32  3.000
 6FS  H5   C5   C6   120.68  3.000
 6FS  C4   C5   C6   119.00  3.000
 6FS  O1   C6   C5   123.57  3.000
 6FS  O1   C6   C1   115.43  3.000
 6FS  C5   C6   C1   121.00  3.000
 6FS  H73  C7   H71  108.81  3.000
 6FS  H73  C7   H72  108.83  3.000
 6FS  H71  C7   H72  109.09  3.000
 6FS  H73  C7   O1   106.31  3.000
 6FS  H71  C7   O1   111.78  3.000
 6FS  H72  C7   O1   111.90  3.000
 6FS  H83  C8   H81  109.26  3.000
 6FS  H83  C8   H82  108.92  3.000
 6FS  H81  C8   H82  108.95  3.000
 6FS  H83  C8   O2   111.73  3.000
 6FS  H81  C8   O2   111.75  3.000
 6FS  H82  C8   O2   106.11  3.000
 6FS  H9L  C10  H9M  109.12  3.000
 6FS  H9L  C10  H10  108.92  3.000
 6FS  H9M  C10  H10  109.03  3.000
 6FS  H9L  C10  O3   111.69  3.000
 6FS  H9M  C10  O3   111.73  3.000
 6FS  H10  C10  O3   106.24  3.000
 6FS  H11  C11  C9   126.85  3.000
 6FS  H11  C11  S1   113.38  3.000
 6FS  C9   C11  S1   119.77  3.000
 6FS  H12  C12  H9N  108.57  3.000
 6FS  H12  C12  C18  112.36  3.000
 6FS  H9N  C12  C18  112.91  3.000
 6FS  H12  C12  S1   106.57  3.000
 6FS  H9N  C12  S1   106.32  3.000
 6FS  C18  C12  S1   109.75  3.000
 6FS  H13  C13  C18  120.70  3.000
 6FS  H13  C13  C14  119.52  3.000
 6FS  C18  C13  C14  119.79  3.000
 6FS  H14  C14  C15  120.74  3.000
 6FS  H14  C14  C13  118.63  3.000
 6FS  C15  C14  C13  120.63  3.000
 6FS  O6   C15  C16  114.74  3.000
 6FS  C16  C15  C14  120.48  3.000
 6FS  O6   C15  C14  124.78  3.000
 6FS  N1   C16  C17  122.82  3.000
 6FS  C17  C16  C15  117.75  3.000
 6FS  N1   C16  C15  119.42  3.000
 6FS  H9O  C19  H19  108.80  3.000
 6FS  H9O  C19  H9P  108.76  3.000
 6FS  H19  C19  H9P  108.78  3.000
 6FS  H9O  C19  O6   106.63  3.000
 6FS  H19  C19  O6   111.86  3.000
 6FS  H9P  C19  O6   111.91  3.000
 6FS  C20  C21  O8   117.03  3.000
 6FS  O8   C21  O7   127.50  3.000
 6FS  C20  C21  O7   115.46  3.000
 6FS  O5   S1   O4   118.09  3.000
 6FS  O4   S1   C12  107.73  3.000
 6FS  O5   S1   C12  107.89  3.000
 6FS  O4   S1   C11  107.93  3.000
 6FS  C12  S1   C11  104.10  3.000
 6FS  O5   S1   C11  110.19  3.000
 6FS  C17  C18  C13  119.69  3.000
 6FS  C13  C18  C12  120.74  3.000
 6FS  C17  C18  C12  119.54  3.000
 6FS  C10  O3   C2   119.49  3.000
 6FS  H17  C17  C18  118.78  3.000
 6FS  H17  C17  C16  119.56  3.000
 6FS  C18  C17  C16  121.66  3.000
 6FS  H9   C9   C11  115.62  3.000
 6FS  H9   C9   C3   113.99  3.000
 6FS  C11  C9   C3   130.39  3.000
 6FS  C7   O1   C6   119.38  3.000
 6FS  O2   C4   C5   121.98  3.000
 6FS  C5   C4   C3   122.03  3.000
 6FS  O2   C4   C3   116.00  3.000
 6FS  H20  C20  H9Q  105.93  3.000
 6FS  H20  C20  N1   111.20  3.000
 6FS  H9Q  C20  N1   112.04  3.000
 6FS  H20  C20  C21  108.78  3.000
 6FS  H9Q  C20  C21  107.70  3.000
 6FS  N1   C20  C21  110.98  3.000
 6FS  C4   O2   C8   120.09  3.000
 6FS  C19  O6   C15  118.50  3.000
 6FS  H15  N1   C20  112.13  3.000
 6FS  H15  N1   C16  118.00  3.000
 6FS  C20  N1   C16  122.53  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
 6FS  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 6FS  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 6FS  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 6FS  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 6FS  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 6FS  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 6FS  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 6FS  CONST_08  C16  C17  C18  C13     0.00   0.0  0
 6FS  CONST_09  C17  C16  C15  C14     0.00   0.0  0
 6FS  CONST_10  C17  C18  C13  C14     0.00   0.0  0
 6FS  CONST_11  C18  C17  C16  C15     0.00   0.0  0
 6FS  CONST_12  C18  C13  C14  C15     0.00   0.0  0
 6FS  CONST_13  C9   C3   C2   C1    180.00   0.0  0
 6FS  CONST_14  O2   C4   C3   C2    180.00   0.0  0
 6FS  CONST_15  O1   C6   C1   C2    180.00   0.0  0
 6FS  CONST_16  C9   C3   C4   C5    180.00   0.0  0
 6FS  CONST_17  O3   C2   C1   C6    180.00   0.0  0
 6FS  CONST_18  O2   C4   C5   C6    180.00   0.0  0
 6FS  CONST_19  C16  C17  C18  C12   180.00   0.0  0
 6FS  CONST_20  C14  C13  C18  C12   180.00   0.0  0
 6FS  CONST_21  O6   C15  C14  C13   180.00   0.0  0
 6FS  CONST_22  N1   C16  C15  C14   180.00   0.0  0
 6FS  CONST_23  N1   C16  C17  C18   180.00   0.0  0
 6FS  CONST_24  C4   C3   C2   O3    180.00   0.0  0
 6FS  CONST_25  C17  C16  C15  O6    180.00   0.0  0
 6FS  CONST_26  C4   C5   C6   O1    180.00   0.0  0
 6FS  CONST_27  H5   C5   C6   C1    180.00   0.0  0
 6FS  CONST_28  H1   C1   C2   C3    180.00   0.0  0
 6FS  CONST_29  H17  C17  C18  C13   180.00   0.0  0
 6FS  CONST_30  H13  C13  C14  C15   180.00   0.0  0
 6FS  CONST_31  H14  C14  C15  C16   180.00   0.0  0
 6FS  CONST_32  C20  N1   C16  C15   180.00   0.0  0
 6FS  CONST_33  C20  N1   C16  C17     0.00   0.0  0
 6FS  Var_01    C11  C9   C3   C2    179.32  30.0  2
 6FS  Var_02    S1   C12  C18  C13    87.25  30.0  2
 6FS  Var_03    S1   C11  C9   C3    179.07   0.0  2
 6FS  Var_04    C18  C12  S1   C11   173.12  30.0  3
 6FS  Var_05    C21  C20  N1   C16   165.98  30.0  3
 6FS  Var_06    H10  C10  O3   C2   -179.25  30.0  3
 6FS  Var_07    H72  C7   O1   C6    -61.17  30.0  3
 6FS  Var_08    H9P  C19  O6   C15   -61.73  30.0  3
 6FS  Var_09    H82  C8   O2   C4    179.38  30.0  3
 6FS  Var_10    C9   C11  S1   C12   106.58  30.0  3
 6FS  Var_11    N1   C20  C21  O7    171.42  30.0  2

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
 6FS  plan-1  C1   0.020
 6FS  plan-1  C2   0.020
 6FS  plan-1  C3   0.020
 6FS  plan-1  C5   0.020
 6FS  plan-1  C6   0.020
 6FS  plan-1  O3   0.020
 6FS  plan-1  C9   0.020
 6FS  plan-1  O1   0.020
 6FS  plan-1  C4   0.020
 6FS  plan-1  O2   0.020
 6FS  plan-1  H1   0.020
 6FS  plan-1  H5   0.020
 6FS  plan-2  C12  0.020
 6FS  plan-2  C13  0.020
 6FS  plan-2  C14  0.020
 6FS  plan-2  C15  0.020
 6FS  plan-2  C16  0.020
 6FS  plan-2  C18  0.020
 6FS  plan-2  C17  0.020
 6FS  plan-2  H13  0.020
 6FS  plan-2  H14  0.020
 6FS  plan-2  H17  0.020
 6FS  plan-2  O6   0.020
 6FS  plan-2  N1   0.020
 6FS  plan-3  C16  0.020
 6FS  plan-3  C20  0.020
 6FS  plan-3  H15  0.020
 6FS  plan-3  N1   0.020
 6FS  plan-4  C21  0.020
 6FS  plan-4  O7   0.020
 6FS  plan-4  O8   0.020
 6FS  plan-4  C20  0.020
 6FS  plan-5  C3   0.020
 6FS  plan-5  C11  0.020
 6FS  plan-5  S1   0.020
 6FS  plan-5  C9   0.020
 6FS  plan-5  H11  0.020
 6FS  plan-5  H9   0.020

