# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 17:44:06 2022
#   Inital geometry file: a 100 line input string
#   Ligand name: methyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1cc(c(SC2CCCCC2)cc1Cl)[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
 7VZ  7VZ  "methyl 2-chloranyl-4-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 GRAND
;

data_comp_7VZ
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
 7VZ  CL   CL  CL    0  -0.081   1.4976  4.0892  38.1453
 7VZ  C10  C   CR6   0  -0.064   2.7384  3.5961  37.0595
 7VZ  C11  C   CR6   0   0.025   2.4615  3.1333  35.7727
 7VZ  C14  C   C     0   0.575   1.0754  2.9417  35.2593
 7VZ  O16  O   O2    0  -0.450   1.0329  3.0393  33.9415
 7VZ  C17  C   CH3   0  -0.421  -0.2207  2.7872  33.3038
 7VZ  O15  O   O     0  -0.419   0.1190  2.7067  35.9495
 7VZ  C9   C   CR16  0  -0.167   4.0426  3.7024  37.5163
 7VZ  C8   C   CR6   0  -0.124   5.1177  3.3556  36.7077
 7VZ  C7   C   CR6   0  -0.143   4.8445  2.9041  35.4111
 7VZ  S4   S   S     0   1.375   6.2065  2.4878  34.3306
 7VZ  O6   O   OS    0  -0.645   6.8799  3.7241  33.9793
 7VZ  N1   N   NC2   0  -0.881   5.5928  1.8844  32.9462
 7VZ  O5   O   OS    0  -0.649   6.9265  1.4051  34.9772
 7VZ  C12  C   CR16  0  -0.266   3.5434  2.7988  34.9615
 7VZ  S21  S   S2    0   0.069   6.7713  3.4320  37.3068
 7VZ  C22  C   CH1   0  -0.386   6.8293  5.0241  38.2128
 7VZ  C23  C   CH2   0  -0.436   8.2571  5.0961  38.7862
 7VZ  C24  C   CH2   0  -0.452   8.6871  6.5506  38.9381
 7VZ  C25  C   CH2   0  -0.425   8.8019  7.2279  37.5656
 7VZ  C26  C   CH2   0  -0.446   7.7622  6.6845  36.5734
 7VZ  C27  C   CH2   0  -0.430   6.5132  6.2173  37.3066
 7VZ  H1   H   HCH3  0   0.256  -0.0372  2.8919  32.2391
 7VZ  H2   H   HCH3  0   0.244  -0.5763  1.7791  33.5149
 7VZ  H3   H   HCH3  0   0.244  -0.9745  3.5089  33.6162
 7VZ  H4   H   HCR6  0   0.305   4.2141  4.0484  38.5263
 7VZ  H5   H   HNC2  0   0.426   5.1177  0.9920  33.0149
 7VZ  H6   H   HNC2  0   0.427   5.1331  2.5464  32.3325
 7VZ  H7   H   HCR6  0   0.285   3.3507  2.4430  33.9594
 7VZ  H8   H   HCH1  0   0.294   6.1210  4.9800  39.0413
 7VZ  H9   H   HCH2  0   0.257   8.2970  4.5646  39.7376
 7VZ  H10  H   HCH2  0   0.235   8.9683  4.5957  38.1199
 7VZ  H11  H   HCH2  0   0.226   7.9629  7.0777  39.5655
 7VZ  H12  H   HCH2  0   0.241   9.6399  6.6016  39.4677
 7VZ  H13  H   HCH2  0   0.224   9.8054  7.0741  37.1627
 7VZ  H14  H   HCH2  0   0.225   8.6795  8.3068  37.6823
 7VZ  H15  H   HCH2  0   0.221   8.1747  5.8425  36.0098
 7VZ  H16  H   HCH2  0   0.238   7.5076  7.4462  35.8349
 7VZ  H17  H   HCH2  0   0.243   6.1277  7.0292  37.9307
 7VZ  H18  H   HCH2  0   0.251   5.7096  5.9765  36.6080

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
 7VZ  N1   S4   single    1.630  0.020  1.630
 7VZ  O6   S4   double    1.451  0.020  1.451
 7VZ  C17  O16  single    1.429  0.020  1.429
 7VZ  O16  C14  single    1.322  0.020  1.322
 7VZ  S4   C7   single    1.788  0.020  1.788
 7VZ  S4   O5   double    1.452  0.020  1.452
 7VZ  C12  C7   aromatic  1.381  0.020  1.381
 7VZ  C12  C11  aromatic  1.393  0.020  1.393
 7VZ  C7   C8   aromatic  1.400  0.020  1.400
 7VZ  C14  C11  single    1.490  0.020  1.490
 7VZ  C14  O15  double    1.203  0.020  1.203
 7VZ  C11  C10  aromatic  1.395  0.020  1.395
 7VZ  C8   S21  single    1.760  0.020  1.760
 7VZ  C8   C9   aromatic  1.389  0.020  1.389
 7VZ  C10  C9   aromatic  1.386  0.020  1.386
 7VZ  C10  CL   single    1.721  0.020  1.721
 7VZ  S21  C22  single    1.833  0.020  1.833
 7VZ  C26  C27  single    1.522  0.020  1.522
 7VZ  C26  C25  single    1.536  0.020  1.536
 7VZ  C27  C22  single    1.531  0.020  1.531
 7VZ  C22  C23  single    1.540  0.020  1.540
 7VZ  C23  C24  single    1.524  0.020  1.524
 7VZ  C25  C24  single    1.535  0.020  1.535
 7VZ  C17  H1   single    0.970  0.020  1.090
 7VZ  C17  H2   single    0.970  0.020  1.090
 7VZ  C17  H3   single    0.970  0.020  1.090
 7VZ  C9   H4   single    0.930  0.020  1.080
 7VZ  N1   H5   single    0.890  0.020  1.040
 7VZ  N1   H6   single    0.890  0.020  1.040
 7VZ  C12  H7   single    0.930  0.020  1.080
 7VZ  C22  H8   single    0.970  0.020  1.090
 7VZ  C23  H9   single    0.970  0.020  1.090
 7VZ  C23  H10  single    0.970  0.020  1.090
 7VZ  C24  H11  single    0.970  0.020  1.090
 7VZ  C24  H12  single    0.970  0.020  1.090
 7VZ  C25  H13  single    0.970  0.020  1.090
 7VZ  C25  H14  single    0.970  0.020  1.090
 7VZ  C26  H15  single    0.970  0.020  1.090
 7VZ  C26  H16  single    0.970  0.020  1.090
 7VZ  C27  H17  single    0.970  0.020  1.090
 7VZ  C27  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
 7VZ  C9   C10  C11  121.08  3.000
 7VZ  C9   C10  CL   116.65  3.000
 7VZ  C11  C10  CL   122.27  3.000
 7VZ  C12  C11  C14  119.39  3.000
 7VZ  C14  C11  C10  123.02  3.000
 7VZ  C12  C11  C10  117.55  3.000
 7VZ  O15  C14  O16  124.12  3.000
 7VZ  O15  C14  C11  124.53  3.000
 7VZ  O16  C14  C11  111.33  3.000
 7VZ  C17  O16  C14  117.39  3.000
 7VZ  H3   C17  H2   109.36  3.000
 7VZ  H3   C17  H1   109.53  3.000
 7VZ  H2   C17  H1   109.54  3.000
 7VZ  H3   C17  O16  111.24  3.000
 7VZ  H2   C17  O16  111.29  3.000
 7VZ  H1   C17  O16  105.81  3.000
 7VZ  H4   C9   C8   120.06  3.000
 7VZ  H4   C9   C10  118.79  3.000
 7VZ  C8   C9   C10  121.14  3.000
 7VZ  S21  C8   C7   120.83  3.000
 7VZ  S21  C8   C9   121.20  3.000
 7VZ  C7   C8   C9   117.94  3.000
 7VZ  C12  C7   S4   120.22  3.000
 7VZ  C12  C7   C8   120.68  3.000
 7VZ  S4   C7   C8   119.09  3.000
 7VZ  O5   S4   N1   106.79  3.000
 7VZ  O5   S4   O6   120.86  3.000
 7VZ  N1   S4   O6   106.53  3.000
 7VZ  O5   S4   C7   106.39  3.000
 7VZ  O6   S4   C7   107.55  3.000
 7VZ  N1   S4   C7   108.22  3.000
 7VZ  H6   N1   H5   113.81  3.000
 7VZ  H6   N1   S4   116.33  3.000
 7VZ  H5   N1   S4   116.42  3.000
 7VZ  H7   C12  C7   119.68  3.000
 7VZ  H7   C12  C11  118.72  3.000
 7VZ  C7   C12  C11  121.60  3.000
 7VZ  C22  S21  C8   103.63  3.000
 7VZ  H8   C22  C27  110.30  3.000
 7VZ  H8   C22  C23  108.72  3.000
 7VZ  C27  C22  C23  112.04  3.000
 7VZ  H8   C22  S21  108.65  3.000
 7VZ  C23  C22  S21  104.71  3.000
 7VZ  C27  C22  S21  112.20  3.000
 7VZ  H10  C23  H9   106.52  3.000
 7VZ  H10  C23  C24  108.26  3.000
 7VZ  H9   C23  C24  111.58  3.000
 7VZ  H10  C23  C22  110.73  3.000
 7VZ  H9   C23  C22  109.63  3.000
 7VZ  C24  C23  C22  110.07  3.000
 7VZ  H12  C24  H11  106.09  3.000
 7VZ  H12  C24  C25  110.37  3.000
 7VZ  H11  C24  C25  110.48  3.000
 7VZ  H12  C24  C23  109.83  3.000
 7VZ  H11  C24  C23  109.29  3.000
 7VZ  C25  C24  C23  110.68  3.000
 7VZ  H14  C25  H13  106.35  3.000
 7VZ  H14  C25  C26  110.03  3.000
 7VZ  H13  C25  C26  109.49  3.000
 7VZ  H14  C25  C24  109.39  3.000
 7VZ  H13  C25  C24  109.66  3.000
 7VZ  C26  C25  C24  111.77  3.000
 7VZ  H16  C26  H15  106.06  3.000
 7VZ  H16  C26  C27  110.42  3.000
 7VZ  H15  C26  C27  108.75  3.000
 7VZ  H16  C26  C25  110.37  3.000
 7VZ  H15  C26  C25  110.47  3.000
 7VZ  C27  C26  C25  110.66  3.000
 7VZ  H18  C27  H17  105.62  3.000
 7VZ  H18  C27  C26  111.32  3.000
 7VZ  H17  C27  C26  109.64  3.000
 7VZ  H18  C27  C22  111.03  3.000
 7VZ  H17  C27  C22  108.26  3.000
 7VZ  C26  C27  C22  110.79  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
 7VZ  CONST_01  C7   C12  C11  C10     0.00   0.0  0
 7VZ  CONST_02  C7   C8   C9   C10     0.00   0.0  0
 7VZ  CONST_03  C8   C7   C12  C11     0.00   0.0  0
 7VZ  CONST_04  C8   C9   C10  C11     0.00   0.0  0
 7VZ  CONST_05  C12  C7   C8   C9      0.00   0.0  0
 7VZ  CONST_06  C12  C11  C10  C9      0.00   0.0  0
 7VZ  CONST_07  C12  C11  C10  CL    180.00   0.0  0
 7VZ  CONST_08  C8   C9   C10  CL    180.00   0.0  0
 7VZ  CONST_09  S21  C8   C9   C10   180.00   0.0  0
 7VZ  CONST_10  S4   C7   C12  C11   180.00   0.0  0
 7VZ  CONST_11  C7   C12  C11  C14   180.00   0.0  0
 7VZ  CONST_12  C9   C10  C11  C14   180.00   0.0  0
 7VZ  CONST_13  S4   C7   C8   C9    180.00   0.0  0
 7VZ  CONST_14  S21  C8   C7   C12   180.00   0.0  0
 7VZ  CONST_15  H7   C12  C11  C10   180.00   0.0  0
 7VZ  CONST_16  H4   C9   C10  C11   180.00   0.0  0
 7VZ  CONST_17  H7   C12  C7   C8    180.00   0.0  0
 7VZ  CONST_18  H4   C9   C8   C7    180.00   0.0  0
 7VZ  Var_01    C25  C26  C27  C22   -64.87  30.0  1
 7VZ  Var_02    C25  C24  C23  C22   -65.52  30.0  1
 7VZ  Var_03    C26  C25  C24  C23    33.61  30.0  1
 7VZ  Var_04    C27  C26  C25  C24    29.20  30.0  1
 7VZ  Var_05    C22  S21  C8   C9    -43.59  30.0  2
 7VZ  Var_06    C22  S21  C8   C7    138.34  30.0  2
 7VZ  Var_07    H15  C26  C27  C22    56.65  30.0  1
 7VZ  Var_08    H16  C26  C27  C22   172.63  30.0  1
 7VZ  Var_09    H11  C24  C23  C22    56.37  30.0  1
 7VZ  Var_10    H12  C24  C23  C22   172.37  30.0  1
 7VZ  Var_11    H13  C25  C24  C23   -88.00  30.0  1
 7VZ  Var_12    H14  C25  C24  C23   155.73  30.0  1
 7VZ  Var_13    H15  C26  C25  C24   -91.29  30.0  1
 7VZ  Var_14    H16  C26  C25  C24   151.73  30.0  1
 7VZ  Var_15    H17  C27  C26  C25    54.56  30.0  1
 7VZ  Var_16    H18  C27  C26  C25   171.06  30.0  1
 7VZ  Var_17    H9   C23  C24  C25   172.53  30.0  1
 7VZ  Var_18    H10  C23  C24  C25    55.63  30.0  1
 7VZ  Var_19    H11  C24  C25  C26   -87.57  30.0  1
 7VZ  Var_20    H12  C24  C25  C26   155.41  30.0  1
 7VZ  Var_21    H13  C25  C26  C27   150.92  30.0  1
 7VZ  Var_22    H14  C25  C26  C27   -92.54  30.0  1
 7VZ  Var_23    O16  C14  C11  C10   154.16  30.0  3
 7VZ  Var_24    O15  C14  C11  C10   -26.96  30.0  3
 7VZ  Var_25    C12  C11  C14  O16   -28.04  30.0  2
 7VZ  Var_26    C12  C11  C14  O15   150.84  30.0  2
 7VZ  Var_27    N1   S4   C7   C8    175.48  30.0  3
 7VZ  Var_28    O6   S4   C7   C8    -69.79  30.0  3
 7VZ  Var_29    O5   S4   C7   C8     61.04  30.0  3
 7VZ  Var_30    C12  C7   S4   O6    109.26  30.0  2
 7VZ  Var_31    C12  C7   S4   N1     -5.47  30.0  2
 7VZ  Var_32    C12  C7   S4   O5   -119.91  30.0  2
 7VZ  Var_33    C17  O16  C14  C11   175.89  30.0  2
 7VZ  Var_34    H5   N1   S4   C7    -67.01  30.0  3
 7VZ  Var_35    H6   N1   S4   C7     71.48  30.0  3
 7VZ  Var_36    O15  C14  O16  C17    -3.00  30.0  3
 7VZ  Var_37    H1   C17  O16  C14  -178.56  30.0  3
 7VZ  Var_38    H2   C17  O16  C14   -59.65  30.0  3
 7VZ  Var_39    H3   C17  O16  C14    62.56  30.0  3
 7VZ  Var_40    H5   N1   S4   O6    177.60  30.0  3
 7VZ  Var_41    H6   N1   S4   O6    -43.91  30.0  3
 7VZ  Var_42    H5   N1   S4   O5     47.17  30.0  3
 7VZ  Var_43    H6   N1   S4   O5   -174.34  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
 7VZ  chir_01  C22  S21  C27  C23  positiv

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
 7VZ  plan-1  CL   0.020
 7VZ  plan-1  C10  0.020
 7VZ  plan-1  C11  0.020
 7VZ  plan-1  C14  0.020
 7VZ  plan-1  C9   0.020
 7VZ  plan-1  C8   0.020
 7VZ  plan-1  C7   0.020
 7VZ  plan-1  S4   0.020
 7VZ  plan-1  C12  0.020
 7VZ  plan-1  S21  0.020
 7VZ  plan-1  H4   0.020
 7VZ  plan-1  H7   0.020
 7VZ  plan-2  C11  0.020
 7VZ  plan-2  C14  0.020
 7VZ  plan-2  O16  0.020
 7VZ  plan-2  O15  0.020

