# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 02:07:19 2021
#   Inital geometry file: a 86 line input string
#   Ligand name: 4-[(3-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2ncccc2Cl
#
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
 NLM  NLM  '4-[(3-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid'  ligand  30  21  .  2021-08-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NLM
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
 NLM  N12   N   NC1   0  -0.856  23.5812   1.2161   7.0015
 NLM  C13   C   CR6   0   0.629  22.3950   1.0034   7.6817
 NLM  C15   C   CR16  0  -0.044  21.1947   1.2665   9.6047
 NLM  C17   C   CR16  0  -0.092  20.1669   0.1391   7.7845
 NLM  C20   C   CR16  0  -0.210  25.9360  -0.3002   8.7294
 NLM  C21   C   CR16  0  -0.214  26.3074  -1.1267   9.7748
 NLM  C05   C   CR6   0  -0.214  26.1203  -0.6860  11.0779
 NLM  C06   C   CR16  0  -0.222  25.5787   0.5586  11.3607
 NLM  C07   C   CR16  0  -0.194  25.1953   1.3802  10.3122
 NLM  C08   C   CR6   0  -0.178  25.3772   0.9384   9.0131
 NLM  C16   C   CR16  0  -0.355  20.0907   0.6172   9.0862
 NLM  C18   C   CR6   0  -0.174  21.3301   0.3319   7.0693
 NLM  N14   N   N     0  -0.446  22.3159   1.4509   8.9180
 NLM  O03   O   OS    0  -0.630  27.5648  -2.6969  11.9519
 NLM  O10   O   OS    0  -0.640  25.9175   1.8488   6.6140
 NLM  O11   O   OS    0  -0.619  24.5469   3.2801   8.1488
 NLM  S09   S   S     0   1.397  24.9083   1.9727   7.6487
 NLM  CL1   CL  CL    0  -0.097  21.4724  -0.2410   5.4473
 NLM  O1    O   OS    0  -0.625  26.8077  -0.9561  13.5972
 NLM  H121  H   HNC1  0   0.438  23.7422   0.7612   6.1112
 NLM  H151  H   HCR6  0   0.278  21.1844   1.6563  10.6151
 NLM  H171  H   HCR6  0   0.301  19.3312  -0.3763   7.3312
 NLM  H201  H   HCR6  0   0.305  26.0855  -0.6338   7.7115
 NLM  H211  H   HCR6  0   0.304  26.7414  -2.0933   9.5612
 NLM  H061  H   HCR6  0   0.303  25.4477   0.8987  12.3785
 NLM  H071  H   HCR6  0   0.299  24.7628   2.3473  10.5209
 NLM  H161  H   HCR6  0   0.283  19.1954   0.4850   9.6760
 NLM  O2    O   OS    0  -0.705  25.2593  -2.6369  12.6155
 NLM  H1    H   H     0   0.508  24.5728  -2.1749  13.1253
 NLM  S02   S   S     0   1.471  26.5731  -1.7558  12.4152

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
 NLM  CL1  C18   single    1.726  0.020  1.726
 NLM  O10  S09   double    1.451  0.020  1.451
 NLM  N12  S09   single    1.659  0.020  1.659
 NLM  N12  C13   single    1.384  0.020  1.384
 NLM  C18  C17   aromatic  1.379  0.020  1.379
 NLM  C18  C13   aromatic  1.400  0.020  1.400
 NLM  S09  O11   double    1.446  0.020  1.446
 NLM  S09  C08   single    1.775  0.020  1.775
 NLM  C17  C16   aromatic  1.389  0.020  1.389
 NLM  C13  N14   aromatic  1.317  0.020  1.317
 NLM  C20  C08   aromatic  1.388  0.020  1.388
 NLM  C20  C21   aromatic  1.383  0.020  1.383
 NLM  C08  C07   aromatic  1.384  0.020  1.384
 NLM  C16  C15   aromatic  1.382  0.020  1.382
 NLM  N14  C15   aromatic  1.328  0.020  1.328
 NLM  C21  C05   aromatic  1.388  0.020  1.388
 NLM  C07  C06   aromatic  1.386  0.020  1.386
 NLM  C05  C06   aromatic  1.386  0.020  1.386
 NLM  C05  S02   single    1.771  0.020  1.771
 NLM  O03  S02   double    1.444  0.020  1.444
 NLM  S02  O1    double    1.446  0.020  1.446
 NLM  N12  H121  single    0.860  0.020  1.020
 NLM  C15  H151  single    0.930  0.020  1.080
 NLM  C17  H171  single    0.930  0.020  1.080
 NLM  C20  H201  single    0.930  0.020  1.080
 NLM  C21  H211  single    0.930  0.020  1.080
 NLM  C06  H061  single    0.930  0.020  1.080
 NLM  C07  H071  single    0.930  0.020  1.080
 NLM  C16  H161  single    0.930  0.020  1.080
 NLM  S02  O2    single    1.594  0.020  1.594
 NLM  O2   H1    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
 NLM  H121  N12  S09  114.87  3.000
 NLM  H121  N12  C13  119.96  3.000
 NLM  S09   N12  C13  124.34  3.000
 NLM  N14   C13  C18  121.86  3.000
 NLM  N14   C13  N12  117.42  3.000
 NLM  C18   C13  N12  120.72  3.000
 NLM  H151  C15  N14  116.14  3.000
 NLM  H151  C15  C16  120.77  3.000
 NLM  N14   C15  C16  123.09  3.000
 NLM  H171  C17  C18  120.07  3.000
 NLM  H171  C17  C16  120.97  3.000
 NLM  C18   C17  C16  118.97  3.000
 NLM  H201  C20  C08  121.55  3.000
 NLM  H201  C20  C21  119.33  3.000
 NLM  C08   C20  C21  119.13  3.000
 NLM  H211  C21  C05  121.57  3.000
 NLM  H211  C21  C20  119.52  3.000
 NLM  C05   C21  C20  118.91  3.000
 NLM  S02   C05  C06  119.21  3.000
 NLM  S02   C05  C21  118.84  3.000
 NLM  C06   C05  C21  121.95  3.000
 NLM  H061  C06  C07  119.48  3.000
 NLM  H061  C06  C05  121.45  3.000
 NLM  C07   C06  C05  119.06  3.000
 NLM  H071  C07  C08  121.32  3.000
 NLM  H071  C07  C06  119.70  3.000
 NLM  C08   C07  C06  118.98  3.000
 NLM  S09   C08  C07  120.05  3.000
 NLM  C07   C08  C20  121.97  3.000
 NLM  S09   C08  C20  117.98  3.000
 NLM  H161  C16  C17  121.01  3.000
 NLM  H161  C16  C15  120.98  3.000
 NLM  C17   C16  C15  118.01  3.000
 NLM  CL1   C18  C17  120.70  3.000
 NLM  C17   C18  C13  118.80  3.000
 NLM  CL1   C18  C13  120.50  3.000
 NLM  C15   N14  C13  119.27  3.000
 NLM  O11   S09  O10  119.86  3.000
 NLM  O11   S09  C08  109.09  3.000
 NLM  O10   S09  C08  108.34  3.000
 NLM  C08   S09  N12  104.20  3.000
 NLM  O11   S09  N12  110.33  3.000
 NLM  O10   S09  N12  103.85  3.000
 NLM  H1    O2   S02  112.66  3.000
 NLM  O2    S02  O1   109.66  3.000
 NLM  O2    S02  O03  104.25  3.000
 NLM  O1    S02  O03  120.76  3.000
 NLM  O2    S02  C05  102.59  3.000
 NLM  O1    S02  C05  108.93  3.000
 NLM  O03   S02  C05  109.09  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
 NLM  CONST_01  C16   C17  C18  C13    0.00   0.0  0
 NLM  CONST_02  C16   C15  N14  C13    0.00   0.0  0
 NLM  CONST_03  C18   C17  C16  C15    0.00   0.0  0
 NLM  CONST_04  C18   C13  N14  C15    0.00   0.0  0
 NLM  CONST_05  N14   C13  C18  C17    0.00   0.0  0
 NLM  CONST_06  N14   C15  C16  C17    0.00   0.0  0
 NLM  CONST_07  C06   C07  C08  C20    0.00   0.0  0
 NLM  CONST_08  C06   C05  C21  C20    0.00   0.0  0
 NLM  CONST_09  C07   C08  C20  C21    0.00   0.0  0
 NLM  CONST_10  C07   C06  C05  C21    0.00   0.0  0
 NLM  CONST_11  C08   C20  C21  C05    0.00   0.0  0
 NLM  CONST_12  C08   C07  C06  C05    0.00   0.0  0
 NLM  CONST_13  C17   C18  C13  N12  180.00   0.0  0
 NLM  CONST_14  C15   N14  C13  N12  180.00   0.0  0
 NLM  CONST_15  S02   C05  C21  C20  180.00   0.0  0
 NLM  CONST_16  S09   C08  C20  C21  180.00   0.0  0
 NLM  CONST_17  S09   C08  C07  C06  180.00   0.0  0
 NLM  CONST_18  S02   C05  C06  C07  180.00   0.0  0
 NLM  CONST_19  CL1   C18  C17  C16  180.00   0.0  0
 NLM  CONST_20  CL1   C18  C13  N14  180.00   0.0  0
 NLM  CONST_21  H171  C17  C18  C13  180.00   0.0  0
 NLM  CONST_22  H151  C15  N14  C13  180.00   0.0  0
 NLM  CONST_23  H071  C07  C08  C20  180.00   0.0  0
 NLM  CONST_24  H061  C06  C05  C21  180.00   0.0  0
 NLM  CONST_25  H201  C20  C21  C05  180.00   0.0  0
 NLM  CONST_26  H211  C21  C05  C06  180.00   0.0  0
 NLM  CONST_27  H161  C16  C17  C18  180.00   0.0  0
 NLM  CONST_28  S09   N12  C13  C18  180.00   0.0  0
 NLM  CONST_29  S09   N12  C13  N14    0.00   0.0  0
 NLM  CONST_30  H121  N12  C13  C18    0.00   0.0  0
 NLM  Var_01    C20   C08  S09  N12   70.93  30.0  2
 NLM  Var_02    C08   S09  N12  C13   61.72  30.0  3
 NLM  Var_03    O03   S02  C05  C21   23.59  30.0  2

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
 NLM  plan-1  C20   0.020
 NLM  plan-1  C21   0.020
 NLM  plan-1  C05   0.020
 NLM  plan-1  C06   0.020
 NLM  plan-1  C07   0.020
 NLM  plan-1  C08   0.020
 NLM  plan-1  S09   0.020
 NLM  plan-1  H201  0.020
 NLM  plan-1  H211  0.020
 NLM  plan-1  H061  0.020
 NLM  plan-1  H071  0.020
 NLM  plan-1  S02   0.020
 NLM  plan-2  N12   0.020
 NLM  plan-2  C13   0.020
 NLM  plan-2  C15   0.020
 NLM  plan-2  C17   0.020
 NLM  plan-2  C16   0.020
 NLM  plan-2  C18   0.020
 NLM  plan-2  N14   0.020
 NLM  plan-2  CL1   0.020
 NLM  plan-2  H151  0.020
 NLM  plan-2  H171  0.020
 NLM  plan-2  H161  0.020
 NLM  plan-3  N12   0.020
 NLM  plan-3  C13   0.020
 NLM  plan-3  S09   0.020
 NLM  plan-3  H121  0.020

