# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 15:09:20 2022
#   Inital geometry file: a 100 line input string
#   Ligand name: methyl 4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=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
 84O  84O  "methyl 4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzoate"  ligand  40  22  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_84O
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
 84O  C1   C   CR16  0  -0.174  26.1548   5.6277   9.8185
 84O  C2   C   CR6   0  -0.044  25.5181   4.4498   9.4950
 84O  C3   C   CR6   0  -0.097  24.5643   3.8970  10.3465
 84O  C4   C   CR16  0  -0.269  24.2786   4.5578  11.5228
 84O  C5   C   CR6   0  -0.066  24.9080   5.7502  11.8719
 84O  C6   C   CR6   0  -0.118  25.8727   6.3080  11.0078
 84O  C7   C   C     0   0.603  24.5378   6.4174  13.1422
 84O  C10  C   CH3   0  -0.421  23.3107   6.2234  15.1408
 84O  CL1  CL  CL    0  -0.081  25.9290   3.6893   8.0069
 84O  S11  S   S     0   1.379  23.7443   2.3754   9.9098
 84O  O13  O   OS    0  -0.646  22.9507   2.6425   8.7259
 84O  N14  N   NC2   0  -0.882  22.7051   2.0102  11.1100
 84O  O12  O   OS    0  -0.646  24.7567   1.3373   9.8934
 84O  O9   O   O2    0  -0.456  23.7635   5.6668  13.9065
 84O  O8   O   O     0  -0.430  24.9034   7.5268  13.4447
 84O  S16  S   S2    0   0.130  26.6732   7.8168  11.3985
 84O  C17  C   CH1   0  -0.437  28.0167   7.9717  10.1737
 84O  C22  C   CH2   0  -0.402  29.1638   7.0061  10.4523
 84O  C21  C   CH2   0  -0.433  30.3178   7.2453   9.4819
 84O  C20  C   CH2   0  -0.430  30.7987   8.6903   9.5443
 84O  C19  C   CH2   0  -0.433  29.6492   9.6608   9.2980
 84O  C18  C   CH2   0  -0.413  28.4932   9.4218  10.2665
 84O  H1   H   HCR6  0   0.302  26.8740   6.0164   9.1150
 84O  H2   H   HCR6  0   0.283  23.5403   4.1436  12.1937
 84O  H3   H   HCH3  0   0.256  22.7029   5.4537  15.6063
 84O  H4   H   HCH3  0   0.243  24.1459   6.4714  15.7949
 84O  H5   H   HCH3  0   0.243  22.7043   7.1135  14.9751
 84O  H6   H   HNC2  0   0.427  23.1168   1.7344  11.9941
 84O  H7   H   HNC2  0   0.427  21.8981   2.6147  11.2060
 84O  H8   H   HCH1  0   0.280  27.6170   7.8215   9.1667
 84O  H9   H   HCH2  0   0.245  28.8282   5.9689  10.3887
 84O  H10  H   HCH2  0   0.229  29.5079   7.1615  11.4796
 84O  H11  H   HCH2  0   0.217  29.9893   7.0121   8.4636
 84O  H12  H   HCH2  0   0.236  31.1357   6.5590   9.7111
 84O  H13  H   HCH2  0   0.213  31.2302   8.8857  10.5315
 84O  H14  H   HCH2  0   0.231  31.5952   8.8576   8.8159
 84O  H15  H   HCH2  0   0.237  29.9934  10.6928   9.3930
 84O  H16  H   HCH2  0   0.218  29.2874   9.5458   8.2709
 84O  H17  H   HCH2  0   0.231  28.8240   9.6351  11.2886
 84O  H18  H   HCH2  0   0.249  27.6693  10.1038  10.0457

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
 84O  CL1  C2   single    1.721  0.020  1.721
 84O  O13  S11  double    1.450  0.020  1.450
 84O  C21  C20  single    1.524  0.020  1.524
 84O  C21  C22  single    1.527  0.020  1.527
 84O  C19  C20  single    1.524  0.020  1.524
 84O  C19  C18  single    1.527  0.020  1.527
 84O  C2   C1   aromatic  1.377  0.020  1.377
 84O  C2   C3   aromatic  1.393  0.020  1.393
 84O  C1   C6   aromatic  1.399  0.020  1.399
 84O  O12  S11  double    1.450  0.020  1.450
 84O  S11  C3   single    1.783  0.020  1.783
 84O  S11  N14  single    1.629  0.020  1.629
 84O  C17  C18  single    1.529  0.020  1.529
 84O  C17  C22  single    1.525  0.020  1.525
 84O  C17  S16  single    1.825  0.020  1.825
 84O  C3   C4   aromatic  1.379  0.020  1.379
 84O  C6   S16  single    1.752  0.020  1.752
 84O  C6   C5   aromatic  1.410  0.020  1.410
 84O  C4   C5   aromatic  1.393  0.020  1.393
 84O  C5   C7   single    1.482  0.020  1.482
 84O  C7   O8   double    1.207  0.020  1.207
 84O  C7   O9   single    1.322  0.020  1.322
 84O  O9   C10  single    1.428  0.020  1.428
 84O  C1   H1   single    0.930  0.020  1.080
 84O  C4   H2   single    0.930  0.020  1.080
 84O  C10  H3   single    0.970  0.020  1.090
 84O  C10  H4   single    0.970  0.020  1.090
 84O  C10  H5   single    0.970  0.020  1.090
 84O  N14  H6   single    0.890  0.020  1.040
 84O  N14  H7   single    0.890  0.020  1.040
 84O  C17  H8   single    0.970  0.020  1.090
 84O  C22  H9   single    0.970  0.020  1.090
 84O  C22  H10  single    0.970  0.020  1.090
 84O  C21  H11  single    0.970  0.020  1.090
 84O  C21  H12  single    0.970  0.020  1.090
 84O  C20  H13  single    0.970  0.020  1.090
 84O  C20  H14  single    0.970  0.020  1.090
 84O  C19  H15  single    0.970  0.020  1.090
 84O  C19  H16  single    0.970  0.020  1.090
 84O  C18  H17  single    0.970  0.020  1.090
 84O  C18  H18  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
 84O  H1   C1   C6   120.92  3.000
 84O  H1   C1   C2   117.60  3.000
 84O  C6   C1   C2   121.48  3.000
 84O  CL1  C2   C3   121.11  3.000
 84O  C3   C2   C1   120.82  3.000
 84O  CL1  C2   C1   118.07  3.000
 84O  S11  C3   C4   121.50  3.000
 84O  C4   C3   C2   118.24  3.000
 84O  S11  C3   C2   120.26  3.000
 84O  H2   C4   C5   118.78  3.000
 84O  H2   C4   C3   119.19  3.000
 84O  C5   C4   C3   122.03  3.000
 84O  C7   C5   C6   121.20  3.000
 84O  C7   C5   C4   119.17  3.000
 84O  C6   C5   C4   119.62  3.000
 84O  S16  C6   C5   121.10  3.000
 84O  C5   C6   C1   117.81  3.000
 84O  S16  C6   C1   121.08  3.000
 84O  O8   C7   O9   123.68  3.000
 84O  O9   C7   C5   112.72  3.000
 84O  O8   C7   C5   123.59  3.000
 84O  H5   C10  H4   109.39  3.000
 84O  H5   C10  H3   109.44  3.000
 84O  H4   C10  H3   109.46  3.000
 84O  H5   C10  O9   111.32  3.000
 84O  H4   C10  O9   111.39  3.000
 84O  H3   C10  O9   105.77  3.000
 84O  O12  S11  N14  107.05  3.000
 84O  N14  S11  O13  107.08  3.000
 84O  O12  S11  O13  120.32  3.000
 84O  N14  S11  C3   107.71  3.000
 84O  O12  S11  C3   107.02  3.000
 84O  O13  S11  C3   107.13  3.000
 84O  H7   N14  H6   113.79  3.000
 84O  H7   N14  S11  116.37  3.000
 84O  H6   N14  S11  116.40  3.000
 84O  C10  O9   C7   117.67  3.000
 84O  C17  S16  C6   105.06  3.000
 84O  H8   C17  C18  107.45  3.000
 84O  H8   C17  C22  110.86  3.000
 84O  C18  C17  C22  110.79  3.000
 84O  H8   C17  S16  109.71  3.000
 84O  C22  C17  S16  112.18  3.000
 84O  C18  C17  S16  105.62  3.000
 84O  H10  C22  H9   106.63  3.000
 84O  H10  C22  C21  109.67  3.000
 84O  H9   C22  C21  110.12  3.000
 84O  H10  C22  C17  108.55  3.000
 84O  H9   C22  C17  111.08  3.000
 84O  C21  C22  C17  110.69  3.000
 84O  H12  C21  H11  106.62  3.000
 84O  H12  C21  C20  110.54  3.000
 84O  H11  C21  C20  109.55  3.000
 84O  H12  C21  C22  109.53  3.000
 84O  H11  C21  C22  109.32  3.000
 84O  C20  C21  C22  111.16  3.000
 84O  H14  C20  H13  106.65  3.000
 84O  H14  C20  C19  110.16  3.000
 84O  H13  C20  C19  109.22  3.000
 84O  H14  C20  C21  110.36  3.000
 84O  H13  C20  C21  109.29  3.000
 84O  C19  C20  C21  111.04  3.000
 84O  H16  C19  H15  106.55  3.000
 84O  H16  C19  C18  109.17  3.000
 84O  H15  C19  C18  109.35  3.000
 84O  H16  C19  C20  109.50  3.000
 84O  H15  C19  C20  110.48  3.000
 84O  C18  C19  C20  111.64  3.000
 84O  H18  C18  H17  107.15  3.000
 84O  H18  C18  C19  110.20  3.000
 84O  H17  C18  C19  109.44  3.000
 84O  H18  C18  C17  110.17  3.000
 84O  H17  C18  C17  109.59  3.000
 84O  C19  C18  C17  110.23  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
 84O  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 84O  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 84O  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 84O  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 84O  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 84O  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 84O  CONST_07  S11  C3   C2   C1    180.00   0.0  0
 84O  CONST_08  C7   C5   C6   C1    180.00   0.0  0
 84O  CONST_09  S16  C6   C1   C2    180.00   0.0  0
 84O  CONST_10  C7   C5   C4   C3    180.00   0.0  0
 84O  CONST_11  CL1  C2   C3   C4    180.00   0.0  0
 84O  CONST_12  S16  C6   C5   C4    180.00   0.0  0
 84O  CONST_13  S11  C3   C4   C5    180.00   0.0  0
 84O  CONST_14  CL1  C2   C1   C6    180.00   0.0  0
 84O  CONST_15  H2   C4   C3   C2    180.00   0.0  0
 84O  CONST_16  H1   C1   C2   C3    180.00   0.0  0
 84O  CONST_17  H1   C1   C6   C5    180.00   0.0  0
 84O  CONST_18  H2   C4   C5   C6    180.00   0.0  0
 84O  Var_01    C20  C19  C18  C17   -56.09  30.0  1
 84O  Var_02    C20  C21  C22  C17    56.38  30.0  1
 84O  Var_03    C19  C20  C21  C22   -55.16  30.0  1
 84O  Var_04    C18  C19  C20  C21    55.31  30.0  1
 84O  Var_05    C17  S16  C6   C1    -10.93  30.0  2
 84O  Var_06    C17  S16  C6   C5    170.06  30.0  2
 84O  Var_07    H15  C19  C18  C17  -178.67  30.0  1
 84O  Var_08    H16  C19  C18  C17    65.11  30.0  1
 84O  Var_09    H11  C21  C22  C17   -64.68  30.0  1
 84O  Var_10    H12  C21  C22  C17   178.83  30.0  1
 84O  Var_11    H13  C20  C21  C22    65.39  30.0  1
 84O  Var_12    H14  C20  C21  C22  -177.62  30.0  1
 84O  Var_13    H15  C19  C20  C21   177.24  30.0  1
 84O  Var_14    H16  C19  C20  C21   -65.71  30.0  1
 84O  Var_15    H9   C22  C21  C20   179.60  30.0  1
 84O  Var_16    H10  C22  C21  C20   -63.36  30.0  1
 84O  Var_17    H17  C18  C19  C20    64.51  30.0  1
 84O  Var_18    H18  C18  C19  C20  -177.91  30.0  1
 84O  Var_19    H11  C21  C20  C19    65.77  30.0  1
 84O  Var_20    H12  C21  C20  C19  -177.02  30.0  1
 84O  Var_21    H13  C20  C19  C18   -65.28  30.0  1
 84O  Var_22    H14  C20  C19  C18   177.89  30.0  1
 84O  Var_23    O13  S11  C3   C2    -65.23  30.0  3
 84O  Var_24    O12  S11  C3   C2     65.06  30.0  3
 84O  Var_25    N14  S11  C3   C2    179.87  30.0  3
 84O  Var_26    O13  S11  C3   C4    114.73  30.0  3
 84O  Var_27    O12  S11  C3   C4   -114.98  30.0  3
 84O  Var_28    N14  S11  C3   C4     -0.17  30.0  3
 84O  Var_29    O8   C7   C5   C4   -170.43  30.0  2
 84O  Var_30    O9   C7   C5   C4      9.52  30.0  2
 84O  Var_31    O8   C7   C5   C6      8.88  30.0  2
 84O  Var_32    O9   C7   C5   C6   -171.17  30.0  2
 84O  Var_33    C10  O9   C7   C5   -178.19  30.0  3
 84O  Var_34    H6   N14  S11  C3    -69.16  30.0  3
 84O  Var_35    H7   N14  S11  C3     69.32  30.0  3
 84O  Var_36    O8   C7   O9   C10     1.75  30.0  1
 84O  Var_37    H3   C10  O9   C7   -179.79  30.0  3
 84O  Var_38    H4   C10  O9   C7    -60.95  30.0  3
 84O  Var_39    H5   C10  O9   C7     61.43  30.0  3
 84O  Var_40    H6   N14  S11  O13   175.91  30.0  3
 84O  Var_41    H7   N14  S11  O13   -45.61  30.0  3
 84O  Var_42    H6   N14  S11  O12    45.63  30.0  3
 84O  Var_43    H7   N14  S11  O12  -175.88  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
 84O  chir_01  C17  C18  C22  S16  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
 84O  plan-1  C1   0.020
 84O  plan-1  C2   0.020
 84O  plan-1  C3   0.020
 84O  plan-1  C4   0.020
 84O  plan-1  C5   0.020
 84O  plan-1  C6   0.020
 84O  plan-1  C7   0.020
 84O  plan-1  CL1  0.020
 84O  plan-1  S11  0.020
 84O  plan-1  S16  0.020
 84O  plan-1  H1   0.020
 84O  plan-1  H2   0.020
 84O  plan-2  C5   0.020
 84O  plan-2  C7   0.020
 84O  plan-2  O9   0.020
 84O  plan-2  O8   0.020

