# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 17:13:40 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: methyl 4-[(4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-phenyl)carbonylamino]butanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)CCCNC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(=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
 J92  J92  'methyl 4-[(4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-phenyl)carbonylamino]butanoate'  ligand  53  28  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J92
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
 J92  O29  O   O     0  -0.450  -6.9083  -0.0795   1.1209
 J92  C28  C   C     0   0.603  -6.8795   0.9751   0.5381
 J92  O30  O   O2    0  -0.456  -7.9531   1.7291   0.3384
 J92  C31  C   CH3   0  -0.424  -9.2014   1.2453   0.8339
 J92  C27  C   CH2   0  -0.582  -5.6489   1.6045  -0.0570
 J92  C26  C   CH2   0  -0.471  -4.3951   0.7696   0.1396
 J92  C25  C   CH2   0  -0.240  -3.1959   1.4483  -0.5008
 J92  N23  N   NH1   0  -0.643  -2.0013   0.6503  -0.3129
 J92  C21  C   C     0   0.519  -0.8843   0.8533  -1.0220
 J92  O22  O   O     0  -0.478  -0.7754   1.7265  -1.8713
 J92  C11  C   CR6   0  -0.011   0.2483  -0.0797  -0.7374
 J92  C12  C   CR16  0  -0.293  -0.0073  -1.4299  -0.5544
 J92  C7   C   CR6   0  -0.149   1.0169  -2.3420  -0.3540
 J92  S4   S   S     0   1.381   0.6011  -4.0484  -0.1011
 J92  O5   O   OS    0  -0.655   1.2695  -4.5331   1.0935
 J92  O6   O   OS    0  -0.644  -0.8492  -4.1345  -0.1765
 J92  N1   N   NC2   0  -0.883   1.3210  -4.7716  -1.3849
 J92  C10  C   CR6   0  -0.127   1.5743   0.3853  -0.7290
 J92  C9   C   CR16  0  -0.178   2.6007  -0.5368  -0.5298
 J92  C8   C   CR6   0  -0.007   2.3289  -1.8784  -0.3396
 J92  CL1  CL  CL    0  -0.079   3.6641  -2.9382  -0.1136
 J92  S14  S   S2    0   0.108   1.8965   2.0921  -0.9721
 J92  C15  C   CH1   0  -0.430   3.5891   2.3473  -0.3387
 J92  C20  C   CH2   0  -0.416   3.9563   3.7784  -0.7347
 J92  C19  C   CH2   0  -0.434   5.3602   4.1261  -0.2468
 J92  C18  C   CH2   0  -0.431   5.4974   3.9179   1.2571
 J92  C17  C   CH2   0  -0.435   5.1064   2.4983   1.6513
 J92  C16  C   CH2   0  -0.404   3.6977   2.1554   1.1690
 J92  H1   H   HCH3  0   0.238  -9.4745   0.2990   0.3677
 J92  H2   H   HCH3  0   0.238  -9.1808   1.1194   1.9161
 J92  H3   H   HCH3  0   0.251  -9.9385   1.9991   0.5733
 J92  H4   H   HCH2  0   0.280  -5.8358   1.7728  -1.1221
 J92  H5   H   HCH2  0   0.281  -5.5234   2.5999   0.3805
 J92  H6   H   HCH2  0   0.245  -4.2094   0.6240   1.2069
 J92  H7   H   HCH2  0   0.247  -4.5294  -0.2207  -0.3010
 J92  H8   H   HCH2  0   0.245  -3.3663   1.5773  -1.5708
 J92  H9   H   HCH2  0   0.239  -3.0556   2.4482  -0.0771
 J92  H10  H   HNH1  0   0.411  -1.9711   0.0324   0.4829
 J92  H11  H   HCR6  0   0.295  -1.0287  -1.7844  -0.5862
 J92  H12  H   HNC2  0   0.423   0.7427  -4.7994  -2.2167
 J92  H13  H   HNC2  0   0.424   1.7150  -5.6782  -1.1611
 J92  H14  H   HCR6  0   0.299   3.6341  -0.2237  -0.5386
 J92  H15  H   HCH1  0   0.278   4.2698   1.6693  -0.8616
 J92  H16  H   HCH2  0   0.251   3.8941   3.8965  -1.8188
 J92  H17  H   HCH2  0   0.231   3.2348   4.4744  -0.2929
 J92  H18  H   HCH2  0   0.219   6.0906   3.5006  -0.7700
 J92  H19  H   HCH2  0   0.238   5.5898   5.1602  -0.5121
 J92  H20  H   HCH2  0   0.233   6.5202   4.1314   1.5758
 J92  H21  H   HCH2  0   0.213   4.8519   4.6306   1.7810
 J92  H22  H   HCH2  0   0.217   5.8212   1.7894   1.2193
 J92  H23  H   HCH2  0   0.238   5.1613   2.3727   2.7349
 J92  H24  H   HCH2  0   0.229   2.9695   2.8085   1.6596
 J92  H25  H   HCH2  0   0.246   3.4434   1.1327   1.4544

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
 J92  C31  O30  single    1.428  0.020  1.428
 J92  O30  C28  single    1.327  0.020  1.327
 J92  C28  O29  double    1.205  0.020  1.205
 J92  C28  C27  single    1.505  0.020  1.505
 J92  C27  C26  single    1.519  0.020  1.519
 J92  C26  C25  single    1.520  0.020  1.520
 J92  C25  N23  single    1.449  0.020  1.449
 J92  O22  C21  double    1.223  0.020  1.223
 J92  N23  C21  single    1.339  0.020  1.339
 J92  C21  C11  single    1.495  0.020  1.495
 J92  C11  C12  aromatic  1.386  0.020  1.386
 J92  C11  C10  aromatic  1.405  0.020  1.405
 J92  C12  C7   aromatic  1.386  0.020  1.386
 J92  S14  C10  single    1.754  0.020  1.754
 J92  S14  C15  single    1.825  0.020  1.825
 J92  N1   S4   single    1.640  0.020  1.640
 J92  C10  C9   aromatic  1.394  0.020  1.394
 J92  C20  C19  single    1.526  0.020  1.526
 J92  C20  C15  single    1.530  0.020  1.530
 J92  C19  C18  single    1.524  0.020  1.524
 J92  C16  C15  single    1.524  0.020  1.524
 J92  C16  C17  single    1.528  0.020  1.528
 J92  C7   S4   single    1.774  0.020  1.774
 J92  C7   C8   aromatic  1.392  0.020  1.392
 J92  S4   O6   double    1.455  0.020  1.455
 J92  S4   O5   double    1.452  0.020  1.452
 J92  C9   C8   aromatic  1.382  0.020  1.382
 J92  C8   CL1  single    1.720  0.020  1.720
 J92  C17  C18  single    1.524  0.020  1.524
 J92  C31  H1   single    0.970  0.020  1.090
 J92  C31  H2   single    0.970  0.020  1.090
 J92  C31  H3   single    0.970  0.020  1.090
 J92  C27  H4   single    0.970  0.020  1.090
 J92  C27  H5   single    0.970  0.020  1.090
 J92  C26  H6   single    0.970  0.020  1.090
 J92  C26  H7   single    0.970  0.020  1.090
 J92  C25  H8   single    0.970  0.020  1.090
 J92  C25  H9   single    0.970  0.020  1.090
 J92  N23  H10  single    0.860  0.020  1.020
 J92  C12  H11  single    0.930  0.020  1.080
 J92  N1   H12  single    0.890  0.020  1.040
 J92  N1   H13  single    0.890  0.020  1.040
 J92  C9   H14  single    0.930  0.020  1.080
 J92  C15  H15  single    0.970  0.020  1.090
 J92  C20  H16  single    0.970  0.020  1.090
 J92  C20  H17  single    0.970  0.020  1.090
 J92  C19  H18  single    0.970  0.020  1.090
 J92  C19  H19  single    0.970  0.020  1.090
 J92  C18  H20  single    0.970  0.020  1.090
 J92  C18  H21  single    0.970  0.020  1.090
 J92  C17  H22  single    0.970  0.020  1.090
 J92  C17  H23  single    0.970  0.020  1.090
 J92  C16  H24  single    0.970  0.020  1.090
 J92  C16  H25  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
 J92  C27  C28  O30  111.37  3.000
 J92  C27  C28  O29  125.22  3.000
 J92  O30  C28  O29  123.41  3.000
 J92  C31  O30  C28  117.56  3.000
 J92  H3   C31  H2   109.35  3.000
 J92  H3   C31  H1   109.26  3.000
 J92  H2   C31  H1   109.23  3.000
 J92  H3   C31  O30  105.96  3.000
 J92  H2   C31  O30  111.55  3.000
 J92  H1   C31  O30  111.41  3.000
 J92  H5   C27  H4   105.59  3.000
 J92  H5   C27  C26  110.70  3.000
 J92  H4   C27  C26  110.57  3.000
 J92  H5   C27  C28  108.42  3.000
 J92  H4   C27  C28  108.03  3.000
 J92  C26  C27  C28  113.19  3.000
 J92  H7   C26  H6   107.10  3.000
 J92  H7   C26  C25  109.39  3.000
 J92  H6   C26  C25  109.69  3.000
 J92  H7   C26  C27  110.16  3.000
 J92  H6   C26  C27  109.87  3.000
 J92  C25  C26  C27  110.57  3.000
 J92  H9   C25  H8   106.95  3.000
 J92  H9   C25  N23  110.31  3.000
 J92  H8   C25  N23  108.72  3.000
 J92  H9   C25  C26  110.24  3.000
 J92  H8   C25  C26  110.05  3.000
 J92  N23  C25  C26  110.49  3.000
 J92  H10  N23  C21  119.09  3.000
 J92  H10  N23  C25  117.69  3.000
 J92  C21  N23  C25  122.40  3.000
 J92  C11  C21  O22  120.69  3.000
 J92  C11  C21  N23  115.90  3.000
 J92  O22  C21  N23  123.40  3.000
 J92  C10  C11  C12  119.70  3.000
 J92  C10  C11  C21  120.64  3.000
 J92  C12  C11  C21  119.56  3.000
 J92  H11  C12  C7   119.10  3.000
 J92  H11  C12  C11  119.30  3.000
 J92  C7   C12  C11  121.59  3.000
 J92  C8   C7   S4   122.67  3.000
 J92  C8   C7   C12  118.62  3.000
 J92  S4   C7   C12  118.71  3.000
 J92  N1   S4   O6   111.77  3.000
 J92  O6   S4   O5   118.80  3.000
 J92  N1   S4   O5   107.14  3.000
 J92  O5   S4   C7   109.29  3.000
 J92  O6   S4   C7   106.45  3.000
 J92  N1   S4   C7   102.10  3.000
 J92  H13  N1   H12  112.25  3.000
 J92  H13  N1   S4   113.09  3.000
 J92  H12  N1   S4   113.83  3.000
 J92  S14  C10  C9   121.88  3.000
 J92  C9   C10  C11  118.47  3.000
 J92  S14  C10  C11  119.64  3.000
 J92  H14  C9   C8   118.09  3.000
 J92  H14  C9   C10  120.77  3.000
 J92  C8   C9   C10  121.13  3.000
 J92  CL1  C8   C9   117.63  3.000
 J92  CL1  C8   C7   121.88  3.000
 J92  C9   C8   C7   120.49  3.000
 J92  C15  S14  C10  104.97  3.000
 J92  H15  C15  C16  110.52  3.000
 J92  H15  C15  C20  107.86  3.000
 J92  C16  C15  C20  110.91  3.000
 J92  H15  C15  S14  108.94  3.000
 J92  C16  C15  S14  113.07  3.000
 J92  C20  C15  S14  105.28  3.000
 J92  H17  C20  H16  107.10  3.000
 J92  H17  C20  C19  109.39  3.000
 J92  H16  C20  C19  110.18  3.000
 J92  H17  C20  C15  109.38  3.000
 J92  H16  C20  C15  110.15  3.000
 J92  C19  C20  C15  110.56  3.000
 J92  H19  C19  H18  106.54  3.000
 J92  H19  C19  C18  110.49  3.000
 J92  H18  C19  C18  109.48  3.000
 J92  H19  C19  C20  109.36  3.000
 J92  H18  C19  C20  109.31  3.000
 J92  C18  C19  C20  111.53  3.000
 J92  H21  C18  H20  106.57  3.000
 J92  H21  C18  C17  109.34  3.000
 J92  H20  C18  C17  110.28  3.000
 J92  H21  C18  C19  109.28  3.000
 J92  H20  C18  C19  110.21  3.000
 J92  C17  C18  C19  111.05  3.000
 J92  H23  C17  H22  106.50  3.000
 J92  H23  C17  C16  109.49  3.000
 J92  H22  C17  C16  109.39  3.000
 J92  H23  C17  C18  110.53  3.000
 J92  H22  C17  C18  109.47  3.000
 J92  C16  C17  C18  111.33  3.000
 J92  H25  C16  H24  106.67  3.000
 J92  H25  C16  C17  110.02  3.000
 J92  H24  C16  C17  109.76  3.000
 J92  H25  C16  C15  111.10  3.000
 J92  H24  C16  C15  108.72  3.000
 J92  C17  C16  C15  110.47  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
 J92  CONST_01  C8   C7   C12  C11     0.00   0.0  0
 J92  CONST_02  C8   C9   C10  C11     0.00   0.0  0
 J92  CONST_03  C9   C10  C11  C12     0.00   0.0  0
 J92  CONST_04  C9   C8   C7   C12     0.00   0.0  0
 J92  CONST_05  C10  C11  C12  C7      0.00   0.0  0
 J92  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 J92  CONST_07  C7   C12  C11  C21   180.00   0.0  0
 J92  CONST_08  C9   C10  C11  C21   180.00   0.0  0
 J92  CONST_09  S4   C7   C12  C11   180.00   0.0  0
 J92  CONST_10  S14  C10  C11  C12   180.00   0.0  0
 J92  CONST_11  CL1  C8   C7   C12   180.00   0.0  0
 J92  CONST_12  C9   C8   C7   S4    180.00   0.0  0
 J92  CONST_13  CL1  C8   C9   C10   180.00   0.0  0
 J92  CONST_14  S14  C10  C9   C8    180.00   0.0  0
 J92  CONST_15  H14  C9   C10  C11   180.00   0.0  0
 J92  CONST_16  H11  C12  C11  C10   180.00   0.0  0
 J92  CONST_17  C11  C21  N23  C25   180.00   0.0  0
 J92  CONST_18  H10  N23  C21  C11     0.00   0.0  0
 J92  CONST_19  O22  C21  N23  C25     0.00   0.0  0
 J92  Var_01    C18  C19  C20  C15   -55.73  30.0  1
 J92  Var_02    C18  C17  C16  C15    56.46  30.0  1
 J92  Var_03    C17  C18  C19  C20    55.06  30.0  1
 J92  Var_04    C16  C17  C18  C19   -55.34  30.0  1
 J92  Var_05    C12  C11  C21  N23    41.40  30.0  2
 J92  Var_06    N1   S4   C7   C12   117.86  30.0  2
 J92  Var_07    H12  N1   S4   C7    -87.34  30.0  3
 J92  Var_08    C26  C27  C28  O29     0.16  30.0  3
 J92  Var_09    C25  C26  C27  C28   179.13  30.0  3
 J92  Var_10    C27  C28  O30  C31   179.11  30.0  3
 J92  Var_11    N23  C25  C26  C27  -179.97  30.0  3
 J92  Var_12    C21  N23  C25  C26   164.47  30.0  3
 J92  Var_13    H1   C31  O30  C28   -61.40  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 J92  chir_01  C15  S14  C20  C16  negativ

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
 J92  plan-1  C21  0.020
 J92  plan-1  C11  0.020
 J92  plan-1  C12  0.020
 J92  plan-1  C7   0.020
 J92  plan-1  S4   0.020
 J92  plan-1  C10  0.020
 J92  plan-1  C9   0.020
 J92  plan-1  C8   0.020
 J92  plan-1  CL1  0.020
 J92  plan-1  S14  0.020
 J92  plan-1  H11  0.020
 J92  plan-1  H14  0.020
 J92  plan-2  C25  0.020
 J92  plan-2  N23  0.020
 J92  plan-2  C21  0.020
 J92  plan-2  O22  0.020
 J92  plan-2  C11  0.020
 J92  plan-2  H10  0.020
 J92  plan-3  O29  0.020
 J92  plan-3  C28  0.020
 J92  plan-3  O30  0.020
 J92  plan-3  C27  0.020

