# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 16:10:08 2022
#   Inital geometry file: a 102 line input string
#   Ligand name: methyl 4-chloranyl-2-(phenylsulfonyl)-5-sulfamoyl-benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1cc(c(Cl)cc1[S](=O)(=O)c2ccccc2)[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
 84Z  84Z  "methyl 4-chloranyl-2-(phenylsulfonyl)-5-sulfamoyl-benzoate"  ligand  36  24  .  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_84Z
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
 84Z  O18  O   OS    0  -0.634  27.5939   7.4025  12.9025
 84Z  S16  S   S     0   1.204  27.7158   7.2986  11.4544
 84Z  O17  O   OS    0  -0.624  28.9861   6.8830  10.8749
 84Z  C19  C   CR6   0  -0.149  27.2492   8.8359  10.7104
 84Z  C24  C   CR16  0  -0.238  27.0441   9.9435  11.5187
 84Z  C23  C   CR16  0  -0.242  26.7377  11.1579  10.9220
 84Z  C22  C   CR16  0  -0.232  26.6368  11.2512   9.5409
 84Z  C21  C   CR16  0  -0.241  26.8542  10.1337   8.7441
 84Z  C20  C   CR16  0  -0.213  27.1752   8.9177   9.3252
 84Z  C3   C   CR6   0  -0.209  26.4901   6.1080  10.9047
 84Z  C2   C   CR16  0  -0.177  26.8336   5.3028   9.8323
 84Z  C4   C   CR6   0   0.098  25.3087   5.8982  11.6085
 84Z  C12  C   C     0   0.514  24.8439   6.7280  12.7644
 84Z  O14  O   O2    0  -0.434  24.7660   7.9972  12.4321
 84Z  C15  C   CH3   0  -0.434  24.3379   8.9208  13.4379
 84Z  O13  O   O     0  -0.412  24.5163   6.2564  13.8193
 84Z  C5   C   CR16  0  -0.275  24.4861   4.8481  11.2263
 84Z  C6   C   CR6   0  -0.072  24.8041   4.0516  10.1398
 84Z  C1   C   CR6   0  -0.045  25.9767   4.2913   9.4326
 84Z  CL1  CL  CL    0  -0.068  26.4190   3.3405   8.0732
 84Z  S7   S   S     0   1.386  23.7343   2.6958   9.6519
 84Z  O8   O   OS    0  -0.637  24.4896   1.4838   9.8915
 84Z  O9   O   OS    0  -0.636  23.2346   3.0172   8.3312
 84Z  N10  N   NC2   0  -0.880  22.4628   2.6809  10.6617
 84Z  H1   H   HCR6  0   0.288  27.1194   9.8703  12.5946
 84Z  H2   H   HCR6  0   0.275  26.5743  12.0298  11.5407
 84Z  H3   H   HCR6  0   0.274  26.3884  12.1989   9.0817
 84Z  H4   H   HCR6  0   0.276  26.7790  10.2088   7.6679
 84Z  H5   H   HCR6  0   0.291  27.3490   8.0532   8.6970
 84Z  H6   H   HCR6  0   0.323  27.7667   5.4489   9.3055
 84Z  H7   H   HCH3  0   0.259  24.3162   9.8931  12.9561
 84Z  H8   H   HCH3  0   0.255  23.3426   8.6701  13.8024
 84Z  H9   H   HCH3  0   0.249  25.0388   8.9406  14.2717
 84Z  H10  H   HCR6  0   0.298  23.5762   4.6656  11.7825
 84Z  H11  H   HNC2  0   0.432  22.6429   2.3951  11.6171
 84Z  H12  H   HNC2  0   0.431  21.8030   3.4446  10.5728

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
 84Z  CL1  C1   single    1.717  0.020  1.717
 84Z  O9   S7   double    1.448  0.020  1.448
 84Z  C21  C20  aromatic  1.385  0.020  1.385
 84Z  C21  C22  aromatic  1.390  0.020  1.390
 84Z  C1   C2   aromatic  1.385  0.020  1.385
 84Z  C1   C6   aromatic  1.390  0.020  1.390
 84Z  C20  C19  aromatic  1.390  0.020  1.390
 84Z  C2   C3   aromatic  1.384  0.020  1.384
 84Z  O8   S7   double    1.448  0.020  1.448
 84Z  C22  C23  aromatic  1.388  0.020  1.388
 84Z  S7   C6   single    1.795  0.020  1.795
 84Z  S7   N10  single    1.624  0.020  1.624
 84Z  C6   C5   aromatic  1.384  0.020  1.384
 84Z  O17  S16  double    1.457  0.020  1.457
 84Z  C19  S16  single    1.771  0.020  1.771
 84Z  C19  C24  aromatic  1.386  0.020  1.386
 84Z  C3   S16  single    1.795  0.020  1.795
 84Z  C3   C4   aromatic  1.391  0.020  1.391
 84Z  C23  C24  aromatic  1.387  0.020  1.387
 84Z  C5   C4   aromatic  1.388  0.020  1.388
 84Z  S16  O18  double    1.457  0.020  1.457
 84Z  C4   C12  single    1.497  0.020  1.497
 84Z  O14  C12  single    1.314  0.020  1.314
 84Z  O14  C15  single    1.431  0.020  1.431
 84Z  C12  O13  double    1.201  0.020  1.201
 84Z  C24  H1   single    0.930  0.020  1.080
 84Z  C23  H2   single    0.930  0.020  1.080
 84Z  C22  H3   single    0.930  0.020  1.080
 84Z  C21  H4   single    0.930  0.020  1.080
 84Z  C20  H5   single    0.930  0.020  1.080
 84Z  C2   H6   single    0.930  0.020  1.080
 84Z  C15  H7   single    0.970  0.020  1.090
 84Z  C15  H8   single    0.970  0.020  1.090
 84Z  C15  H9   single    0.970  0.020  1.090
 84Z  C5   H10  single    0.930  0.020  1.080
 84Z  N10  H11  single    0.890  0.020  1.040
 84Z  N10  H12  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
 84Z  C3   S16  C19  105.50  3.000
 84Z  C3   S16  O17  106.52  3.000
 84Z  C19  S16  O17  108.08  3.000
 84Z  C3   S16  O18  107.13  3.000
 84Z  C19  S16  O18  109.50  3.000
 84Z  O17  S16  O18  119.25  3.000
 84Z  C20  C19  C24  121.76  3.000
 84Z  C24  C19  S16  119.18  3.000
 84Z  C20  C19  S16  118.95  3.000
 84Z  H1   C24  C23  120.18  3.000
 84Z  H1   C24  C19  121.06  3.000
 84Z  C23  C24  C19  118.76  3.000
 84Z  H2   C23  C22  120.27  3.000
 84Z  H2   C23  C24  119.54  3.000
 84Z  C22  C23  C24  120.19  3.000
 84Z  H3   C22  C21  119.80  3.000
 84Z  H3   C22  C23  119.86  3.000
 84Z  C21  C22  C23  120.34  3.000
 84Z  H4   C21  C20  119.63  3.000
 84Z  H4   C21  C22  120.26  3.000
 84Z  C20  C21  C22  120.11  3.000
 84Z  H5   C20  C21  119.65  3.000
 84Z  H5   C20  C19  121.53  3.000
 84Z  C21  C20  C19  118.82  3.000
 84Z  C4   C3   C2   121.00  3.000
 84Z  C4   C3   S16  121.67  3.000
 84Z  C2   C3   S16  116.98  3.000
 84Z  H6   C2   C1   119.48  3.000
 84Z  H6   C2   C3   120.85  3.000
 84Z  C1   C2   C3   119.67  3.000
 84Z  C5   C4   C12  116.62  3.000
 84Z  C12  C4   C3   124.81  3.000
 84Z  C5   C4   C3   118.57  3.000
 84Z  O13  C12  O14  125.81  3.000
 84Z  O13  C12  C4   123.04  3.000
 84Z  O14  C12  C4   111.00  3.000
 84Z  C15  O14  C12  117.60  3.000
 84Z  H9   C15  H8   109.62  3.000
 84Z  H9   C15  H7   109.65  3.000
 84Z  H8   C15  H7   109.66  3.000
 84Z  H9   C15  O14  110.93  3.000
 84Z  H8   C15  O14  111.11  3.000
 84Z  H7   C15  O14  105.79  3.000
 84Z  H10  C5   C6   119.97  3.000
 84Z  H10  C5   C4   118.99  3.000
 84Z  C6   C5   C4   121.03  3.000
 84Z  S7   C6   C1   119.66  3.000
 84Z  S7   C6   C5   120.74  3.000
 84Z  C1   C6   C5   119.59  3.000
 84Z  CL1  C1   C6   121.64  3.000
 84Z  C6   C1   C2   120.08  3.000
 84Z  CL1  C1   C2   118.28  3.000
 84Z  N10  S7   O9   107.39  3.000
 84Z  N10  S7   O8   107.33  3.000
 84Z  O9   S7   O8   121.11  3.000
 84Z  N10  S7   C6   107.73  3.000
 84Z  O8   S7   C6   106.04  3.000
 84Z  O9   S7   C6   106.62  3.000
 84Z  H12  N10  H11  114.27  3.000
 84Z  H12  N10  S7   116.65  3.000
 84Z  H11  N10  S7   116.73  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
 84Z  CONST_01  C22  C21  C20  C19     0.00   0.0  0
 84Z  CONST_02  C22  C23  C24  C19     0.00   0.0  0
 84Z  CONST_03  C21  C20  C19  C24     0.00   0.0  0
 84Z  CONST_04  C21  C22  C23  C24     0.00   0.0  0
 84Z  CONST_05  C20  C21  C22  C23     0.00   0.0  0
 84Z  CONST_06  C20  C19  C24  C23     0.00   0.0  0
 84Z  CONST_07  C6   C1   C2   C3      0.00   0.0  0
 84Z  CONST_08  C6   C5   C4   C3      0.00   0.0  0
 84Z  CONST_09  C5   C6   C1   C2      0.00   0.0  0
 84Z  CONST_10  C5   C4   C3   C2      0.00   0.0  0
 84Z  CONST_11  C1   C2   C3   C4      0.00   0.0  0
 84Z  CONST_12  C1   C6   C5   C4      0.00   0.0  0
 84Z  CONST_13  C21  C20  C19  S16   180.00   0.0  0
 84Z  CONST_14  C23  C24  C19  S16   180.00   0.0  0
 84Z  CONST_15  C1   C2   C3   S16   180.00   0.0  0
 84Z  CONST_16  C5   C4   C3   S16   180.00   0.0  0
 84Z  CONST_17  CL1  C1   C2   C3    180.00   0.0  0
 84Z  CONST_18  S7   C6   C1   C2    180.00   0.0  0
 84Z  CONST_19  C12  C4   C3   C2    180.00   0.0  0
 84Z  CONST_20  S7   C6   C5   C4    180.00   0.0  0
 84Z  CONST_21  C6   C5   C4   C12   180.00   0.0  0
 84Z  CONST_22  CL1  C1   C6   C5    180.00   0.0  0
 84Z  CONST_23  H4   C21  C20  C19   180.00   0.0  0
 84Z  CONST_24  H2   C23  C24  C19   180.00   0.0  0
 84Z  CONST_25  H5   C20  C19  C24   180.00   0.0  0
 84Z  CONST_26  H3   C22  C23  C24   180.00   0.0  0
 84Z  CONST_27  H4   C21  C22  C23   180.00   0.0  0
 84Z  CONST_28  H5   C20  C21  C22   180.00   0.0  0
 84Z  CONST_29  H1   C24  C23  C22   180.00   0.0  0
 84Z  CONST_30  H2   C23  C22  C21   180.00   0.0  0
 84Z  CONST_31  H3   C22  C21  C20   180.00   0.0  0
 84Z  CONST_32  H1   C24  C19  C20   180.00   0.0  0
 84Z  CONST_33  H10  C5   C4   C3    180.00   0.0  0
 84Z  CONST_34  H6   C2   C3   C4    180.00   0.0  0
 84Z  CONST_35  H6   C2   C1   C6    180.00   0.0  0
 84Z  CONST_36  H10  C5   C6   C1    180.00   0.0  0
 84Z  Var_01    C2   C3   S16  C19    98.28  30.0  2
 84Z  Var_02    C4   C3   S16  C19   -88.57  30.0  2
 84Z  Var_03    C3   S16  C19  C24   124.55  30.0  2
 84Z  Var_04    C3   S16  C19  C20   -59.18  30.0  2
 84Z  Var_05    C20  C19  S16  O18  -174.17  30.0  3
 84Z  Var_06    C24  C19  S16  O18     9.56  30.0  3
 84Z  Var_07    C2   C3   S16  O18  -145.11  30.0  2
 84Z  Var_08    C4   C3   S16  O18    28.04  30.0  2
 84Z  Var_09    C20  C19  S16  O17    54.46  30.0  3
 84Z  Var_10    C24  C19  S16  O17  -121.81  30.0  3
 84Z  Var_11    C2   C3   S16  O17   -16.44  30.0  2
 84Z  Var_12    C4   C3   S16  O17   156.71  30.0  2
 84Z  Var_13    O14  C12  C4   C3     56.06  30.0  2
 84Z  Var_14    O13  C12  C4   C3   -128.02  30.0  2
 84Z  Var_15    C5   C4   C12  O14  -123.89  30.0  2
 84Z  Var_16    C5   C4   C12  O13    52.02  30.0  2
 84Z  Var_17    O9   S7   C6   C5    116.12  30.0  2
 84Z  Var_18    O8   S7   C6   C5   -113.57  30.0  2
 84Z  Var_19    N10  S7   C6   C5      1.10  30.0  2
 84Z  Var_20    O9   S7   C6   C1    -64.95  30.0  2
 84Z  Var_21    O8   S7   C6   C1     65.36  30.0  2
 84Z  Var_22    N10  S7   C6   C1   -179.97  30.0  2
 84Z  Var_23    C15  O14  C12  C4   -179.80  30.0  1
 84Z  Var_24    H11  N10  S7   C6    -70.35  30.0  3
 84Z  Var_25    H12  N10  S7   C6     69.80  30.0  3
 84Z  Var_26    O13  C12  O14  C15     4.43  30.0  3
 84Z  Var_27    H7   C15  O14  C12  -178.45  30.0  3
 84Z  Var_28    H8   C15  O14  C12   -59.50  30.0  3
 84Z  Var_29    H9   C15  O14  C12    62.71  30.0  3
 84Z  Var_30    H11  N10  S7   O8     43.47  30.0  3
 84Z  Var_31    H12  N10  S7   O8   -176.39  30.0  3
 84Z  Var_32    H11  N10  S7   O9    175.15  30.0  3
 84Z  Var_33    H12  N10  S7   O9    -44.71  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
 84Z  plan-1  S16  0.020
 84Z  plan-1  C19  0.020
 84Z  plan-1  C24  0.020
 84Z  plan-1  C23  0.020
 84Z  plan-1  C22  0.020
 84Z  plan-1  C21  0.020
 84Z  plan-1  C20  0.020
 84Z  plan-1  H1   0.020
 84Z  plan-1  H2   0.020
 84Z  plan-1  H3   0.020
 84Z  plan-1  H4   0.020
 84Z  plan-1  H5   0.020
 84Z  plan-2  S16  0.020
 84Z  plan-2  C3   0.020
 84Z  plan-2  C2   0.020
 84Z  plan-2  C4   0.020
 84Z  plan-2  C12  0.020
 84Z  plan-2  C5   0.020
 84Z  plan-2  C6   0.020
 84Z  plan-2  C1   0.020
 84Z  plan-2  CL1  0.020
 84Z  plan-2  S7   0.020
 84Z  plan-2  H6   0.020
 84Z  plan-2  H10  0.020
 84Z  plan-3  C4   0.020
 84Z  plan-3  C12  0.020
 84Z  plan-3  O14  0.020
 84Z  plan-3  O13  0.020

