# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 07:06:59 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Sc2ccc(cc2C(O)=O)[S](=O)(=O)N(C)C(C)C)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
 KBS  KBS  '2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid'  peptide  47  26  .  2022-03-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KBS
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
 KBS  C1   C  CR16  0  -0.248  -1.9065   1.2383   0.6426
 KBS  C2   C  CR6   0   0.393   5.1496  -1.2651  -0.1859
 KBS  C3   C  CR6   0  -0.077  -0.7353   1.9040   0.2859
 KBS  C4   C  CR6   0  -0.111   0.4792   1.1928   0.2032
 KBS  C5   C  CR6   0  -0.240   3.1634   0.6956  -0.2013
 KBS  C8   C  CH3   0  -0.659  -3.4187  -0.5007  -2.2886
 KBS  C9   C  CH3   0  -0.636  -5.7587  -1.2373  -1.6983
 KBS  C10  C  CR16  0  -0.190   3.4614  -0.0131  -1.3573
 KBS  C11  C  CR16  0  -0.377   4.4449  -0.9926  -1.3581
 KBS  N1   N  N     0  -0.551  -3.9349  -1.6270  -0.1144
 KBS  C12  C  CR6   0  -0.190  -1.8907  -0.1153   0.9141
 KBS  C13  C  CR16  0  -0.217   0.4658  -0.1753   0.4885
 KBS  C14  C  CR16  0  -0.333   4.8575  -0.5457   0.9778
 KBS  C15  C  CR16  0  -0.193   3.8777   0.4261   0.9662
 KBS  C16  C  CH3   0  -0.439   6.4531  -2.9521  -1.2267
 KBS  C17  C  C     0   0.549  -0.7810   3.3566   0.0078
 KBS  C19  C  CR16  0  -0.217  -0.6973  -0.8253   0.8438
 KBS  O1   O  OS    0  -0.649  -4.3697   0.0360   1.7077
 KBS  O2   O  OS    0  -0.652  -3.0703  -2.0596   2.1853
 KBS  O4   O  O     0  -0.430   0.1932   4.0074  -0.2862
 KBS  S1   S  S     0   1.378  -3.3992  -0.9627   1.2898
 KBS  S2   S  S2    0   0.137   1.9797   2.0097  -0.2403
 KBS  H1   H  HCR6  0   0.296  -2.8313   1.7928   0.7154
 KBS  H2   H  HCH3  0   0.241  -2.2694  -2.7018  -0.9220
 KBS  H3   H  HCH3  0   0.275  -3.2753  -3.5915   0.2403
 KBS  H4   H  HCH3  0   0.267  -3.8779  -3.2736  -1.3709
 KBS  H5   H  HCH1  0   0.265  -4.6295   0.2472  -0.6963
 KBS  H6   H  HCH3  0   0.249  -3.7797   0.2827  -2.9546
 KBS  H7   H  HCH3  0   0.238  -2.4431  -0.1919  -1.9113
 KBS  H8   H  HCH3  0   0.232  -3.2826  -1.4014  -2.8888
 KBS  H9   H  HCH3  0   0.240  -6.4949  -1.3139  -0.8990
 KBS  H10  H  HCH3  0   0.237  -6.1489  -0.5589  -2.4570
 KBS  H11  H  HCH3  0   0.225  -5.6524  -2.2193  -2.1625
 KBS  H12  H  HCR6  0   0.277   2.9224   0.1931  -2.2732
 KBS  H13  H  HCR6  0   0.288   4.6474  -1.5253  -2.2772
 KBS  H16  H  HCR6  0   0.287   1.3776  -0.7516   0.4443
 KBS  H17  H  HCR6  0   0.272   5.4096  -0.7537   1.8858
 KBS  H18  H  HCR6  0   0.276   3.6626   0.9782   1.8722
 KBS  H19  H  HCH3  0   0.263   7.2443  -3.6313  -0.9199
 KBS  H20  H  HCH3  0   0.233   5.6042  -3.5388  -1.5861
 KBS  H21  H  HCH3  0   0.233   6.8229  -2.3250  -2.0418
 KBS  H23  H  HCR6  0   0.295  -0.6568  -1.8823   1.0708
 KBS  OXT  O  OH1   0  -0.591  -1.9949   3.8732   0.1120
 KBS  HXT  H  HOH1  0   0.494  -1.9681   4.8240  -0.0725
 KBS  O3   O  O2    0  -0.464   6.1174  -2.1866  -0.0840
 KBS  C6   C  CH3   0  -0.544  -3.2889  -2.8559  -0.5575
 KBS  C7   C  CH1   0  -0.132  -4.4308  -0.7158  -1.1676

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
 KBS  C1   C12  aromatic  1.381  0.020  1.381
 KBS  C1   C3   aromatic  1.394  0.020  1.394
 KBS  C2   O3   single    1.340  0.020  1.340
 KBS  C2   C14  aromatic  1.399  0.020  1.399
 KBS  C2   C11  aromatic  1.395  0.020  1.395
 KBS  C3   C4   aromatic  1.410  0.020  1.410
 KBS  C3   C17  single    1.480  0.020  1.480
 KBS  C4   C13  aromatic  1.398  0.020  1.398
 KBS  C4   S2   single    1.765  0.020  1.765
 KBS  C5   C10  aromatic  1.388  0.020  1.388
 KBS  C5   C15  aromatic  1.395  0.020  1.395
 KBS  C5   S2   single    1.769  0.020  1.769
 KBS  C6   N1   single    1.457  0.020  1.457
 KBS  C7   C8   single    1.526  0.020  1.526
 KBS  C7   C9   single    1.522  0.020  1.522
 KBS  C7   N1   single    1.478  0.020  1.478
 KBS  C10  C11  aromatic  1.388  0.020  1.388
 KBS  N1   S1   single    1.643  0.020  1.643
 KBS  C12  C19  aromatic  1.390  0.020  1.390
 KBS  C12  S1   single    1.770  0.020  1.770
 KBS  C13  C19  aromatic  1.379  0.020  1.379
 KBS  C14  C15  aromatic  1.380  0.020  1.380
 KBS  C16  O3   single    1.416  0.020  1.416
 KBS  C17  O4   double    1.208  0.020  1.208
 KBS  O1   S1   double    1.454  0.020  1.454
 KBS  O2   S1   double    1.454  0.020  1.454
 KBS  C1   H1   single    0.930  0.020  1.080
 KBS  C6   H2   single    0.970  0.020  1.090
 KBS  C6   H3   single    0.970  0.020  1.090
 KBS  C6   H4   single    0.970  0.020  1.090
 KBS  C7   H5   single    0.970  0.020  1.090
 KBS  C8   H6   single    0.970  0.020  1.090
 KBS  C8   H7   single    0.970  0.020  1.090
 KBS  C8   H8   single    0.970  0.020  1.090
 KBS  C9   H9   single    0.970  0.020  1.090
 KBS  C9   H10  single    0.970  0.020  1.090
 KBS  C9   H11  single    0.970  0.020  1.090
 KBS  C10  H12  single    0.930  0.020  1.080
 KBS  C11  H13  single    0.930  0.020  1.080
 KBS  C13  H16  single    0.930  0.020  1.080
 KBS  C14  H17  single    0.930  0.020  1.080
 KBS  C15  H18  single    0.930  0.020  1.080
 KBS  C16  H19  single    0.970  0.020  1.090
 KBS  C16  H20  single    0.970  0.020  1.090
 KBS  C16  H21  single    0.970  0.020  1.090
 KBS  C19  H23  single    0.930  0.020  1.080
 KBS  C17  OXT  single    1.323  0.020  1.323
 KBS  OXT  HXT  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
 KBS  H1   C1   C12  119.97  3.000
 KBS  H1   C1   C3   119.43  3.000
 KBS  C12  C1   C3   120.60  3.000
 KBS  O3   C2   C14  116.18  3.000
 KBS  C14  C2   C11  119.55  3.000
 KBS  O3   C2   C11  124.27  3.000
 KBS  C17  C3   C4   120.72  3.000
 KBS  C17  C3   C1   119.41  3.000
 KBS  C4   C3   C1   119.87  3.000
 KBS  S2   C4   C13  120.83  3.000
 KBS  S2   C4   C3   120.90  3.000
 KBS  C13  C4   C3   118.27  3.000
 KBS  S2   C5   C15  120.30  3.000
 KBS  S2   C5   C10  120.30  3.000
 KBS  C15  C5   C10  119.23  3.000
 KBS  H8   C8   H7   108.21  3.000
 KBS  H8   C8   H6   107.38  3.000
 KBS  H7   C8   H6   107.71  3.000
 KBS  H8   C8   C7   111.76  3.000
 KBS  H7   C8   C7   112.28  3.000
 KBS  H6   C8   C7   109.31  3.000
 KBS  H11  C9   H10  107.39  3.000
 KBS  H11  C9   H9   108.34  3.000
 KBS  H10  C9   H9   108.21  3.000
 KBS  H11  C9   C7   111.82  3.000
 KBS  H10  C9   C7   109.98  3.000
 KBS  H9   C9   C7   110.97  3.000
 KBS  H12  C10  C11  119.13  3.000
 KBS  H12  C10  C5   120.02  3.000
 KBS  C11  C10  C5   120.85  3.000
 KBS  H13  C11  C10  118.74  3.000
 KBS  H13  C11  C2   121.56  3.000
 KBS  C10  C11  C2   119.70  3.000
 KBS  S1   N1   C7   117.97  3.000
 KBS  S1   N1   C6   117.14  3.000
 KBS  C7   N1   C6   116.86  3.000
 KBS  S1   C12  C19  119.84  3.000
 KBS  S1   C12  C1   120.09  3.000
 KBS  C19  C12  C1   120.03  3.000
 KBS  H16  C13  C19  118.12  3.000
 KBS  H16  C13  C4   120.41  3.000
 KBS  C19  C13  C4   121.47  3.000
 KBS  H17  C14  C15  120.29  3.000
 KBS  H17  C14  C2   119.49  3.000
 KBS  C15  C14  C2   120.22  3.000
 KBS  H18  C15  C14  119.55  3.000
 KBS  H18  C15  C5   120.01  3.000
 KBS  C14  C15  C5   120.44  3.000
 KBS  H21  C16  H20  109.01  3.000
 KBS  H21  C16  H19  108.83  3.000
 KBS  H20  C16  H19  108.83  3.000
 KBS  H21  C16  O3   111.84  3.000
 KBS  H20  C16  O3   111.81  3.000
 KBS  H19  C16  O3   106.42  3.000
 KBS  OXT  C17  O4   123.28  3.000
 KBS  OXT  C17  C3   113.38  3.000
 KBS  O4   C17  C3   123.35  3.000
 KBS  H23  C19  C13  118.88  3.000
 KBS  H23  C19  C12  121.36  3.000
 KBS  C13  C19  C12  119.76  3.000
 KBS  O2   S1   O1   119.49  3.000
 KBS  O2   S1   C12  107.40  3.000
 KBS  O1   S1   C12  107.51  3.000
 KBS  O2   S1   N1   107.17  3.000
 KBS  O1   S1   N1   107.80  3.000
 KBS  C12  S1   N1   106.86  3.000
 KBS  C5   S2   C4   102.68  3.000
 KBS  HXT  OXT  C17  110.04  3.000
 KBS  C16  O3   C2   118.79  3.000
 KBS  H4   C6   H3   107.23  3.000
 KBS  H4   C6   H2   108.04  3.000
 KBS  H3   C6   H2   109.19  3.000
 KBS  H4   C6   N1   108.13  3.000
 KBS  H3   C6   N1   110.71  3.000
 KBS  H2   C6   N1   113.31  3.000
 KBS  H5   C7   N1   107.32  3.000
 KBS  H5   C7   C9   107.12  3.000
 KBS  N1   C7   C9   109.26  3.000
 KBS  H5   C7   C8   108.30  3.000
 KBS  N1   C7   C8   112.83  3.000
 KBS  C9   C7   C8   111.77  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
 KBS  CONST_01  C13  C19  C12  C1      0.00   0.0  0
 KBS  CONST_02  C13  C4   C3   C1      0.00   0.0  0
 KBS  CONST_03  C5   C15  C14  C2      0.00   0.0  0
 KBS  CONST_04  C5   C10  C11  C2      0.00   0.0  0
 KBS  CONST_05  C19  C12  C1   C3      0.00   0.0  0
 KBS  CONST_06  C19  C13  C4   C3      0.00   0.0  0
 KBS  CONST_07  C12  C1   C3   C4      0.00   0.0  0
 KBS  CONST_08  C12  C19  C13  C4      0.00   0.0  0
 KBS  CONST_09  C14  C15  C5   C10     0.00   0.0  0
 KBS  CONST_10  C14  C2   C11  C10     0.00   0.0  0
 KBS  CONST_11  C15  C14  C2   C11     0.00   0.0  0
 KBS  CONST_12  C15  C5   C10  C11     0.00   0.0  0
 KBS  CONST_13  S2   C4   C3   C1    180.00   0.0  0
 KBS  CONST_14  S1   C12  C1   C3    180.00   0.0  0
 KBS  CONST_15  O3   C2   C11  C10   180.00   0.0  0
 KBS  CONST_16  S2   C5   C10  C11   180.00   0.0  0
 KBS  CONST_17  C17  C3   C1   C12   180.00   0.0  0
 KBS  CONST_18  C17  C3   C4   C13   180.00   0.0  0
 KBS  CONST_19  S1   C12  C19  C13   180.00   0.0  0
 KBS  CONST_20  S2   C5   C15  C14   180.00   0.0  0
 KBS  CONST_21  O3   C2   C14  C15   180.00   0.0  0
 KBS  CONST_22  S2   C4   C13  C19   180.00   0.0  0
 KBS  CONST_23  H23  C19  C12  C1    180.00   0.0  0
 KBS  CONST_24  H18  C15  C14  C2    180.00   0.0  0
 KBS  CONST_25  H12  C10  C11  C2    180.00   0.0  0
 KBS  CONST_26  H16  C13  C4   C3    180.00   0.0  0
 KBS  CONST_27  H1   C1   C3   C4    180.00   0.0  0
 KBS  CONST_28  H13  C11  C10  C5    180.00   0.0  0
 KBS  CONST_29  H17  C14  C15  C5    180.00   0.0  0
 KBS  CONST_30  HXT  OXT  C17  C3    180.00   0.0  0
 KBS  Var_01    C10  C5   S2   C4     93.04  30.0  2
 KBS  Var_02    C13  C4   S2   C5      0.52  30.0  2
 KBS  Var_03    N1   S1   C12  C1     95.49  30.0  2
 KBS  Var_04    O4   C17  C3   C1    178.80  30.0  2
 KBS  Var_05    C12  S1   N1   C6     78.43  30.0  3
 KBS  Var_06    H19  C16  O3   C2   -179.61  30.0  3
 KBS  Var_07    C8   C7   N1   C6    -45.74  30.0  2
 KBS  Var_08    H2   C6   N1   C7     76.56  30.0  3
 KBS  Var_09    H9   C9   C7   C8   -175.67  30.0  3
 KBS  Var_10    H6   C8   C7   C9     64.43  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
 KBS  plan-1  C1   0.020
 KBS  plan-1  C3   0.020
 KBS  plan-1  C4   0.020
 KBS  plan-1  C12  0.020
 KBS  plan-1  C13  0.020
 KBS  plan-1  C17  0.020
 KBS  plan-1  C19  0.020
 KBS  plan-1  S1   0.020
 KBS  plan-1  S2   0.020
 KBS  plan-1  H1   0.020
 KBS  plan-1  H16  0.020
 KBS  plan-1  H23  0.020
 KBS  plan-2  C2   0.020
 KBS  plan-2  C5   0.020
 KBS  plan-2  C10  0.020
 KBS  plan-2  C11  0.020
 KBS  plan-2  C14  0.020
 KBS  plan-2  C15  0.020
 KBS  plan-2  S2   0.020
 KBS  plan-2  H12  0.020
 KBS  plan-2  H13  0.020
 KBS  plan-2  H17  0.020
 KBS  plan-2  H18  0.020
 KBS  plan-2  O3   0.020
 KBS  plan-3  C3   0.020
 KBS  plan-3  C17  0.020
 KBS  plan-3  O4   0.020
 KBS  plan-3  OXT  0.020
 KBS  plan-3  HXT  0.020

