# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 04:34:16 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 4-[(6-fluoropyridin-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)Nc2cccc(F)n2
#
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
 NLS  NLS  '4-[(6-fluoropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid'  ligand  29  21  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NLS
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
 NLS  N12   N  NC1    0  -0.852   2.5870   1.2499   0.6263
 NLS  C13   C  CR6    0   0.579   2.8735  -0.1013   0.6626
 NLS  C15   C  CR16   0  -0.131   3.8843  -1.9827   1.6963
 NLS  C17   C  CR6    0   0.583   2.6535  -2.1258  -0.2929
 NLS  C20   C  CR16   0  -0.191  -0.4025   0.3641  -1.2830
 NLS  C21   C  CR16   0  -0.251  -1.6613  -0.1977  -1.1322
 NLS  C05   C  CR6    0  -0.196  -2.4495   0.1466  -0.0438
 NLS  C06   C  CR16   0  -0.243  -1.9902   1.0609   0.8976
 NLS  C07   C  CR16   0  -0.214  -0.7384   1.6324   0.7524
 NLS  C08   C  CR6    0  -0.207   0.0455   1.2715  -0.3367
 NLS  C14   C  CR16   0  -0.387   3.6328  -0.6235   1.7093
 NLS  C16   C  CR16   0  -0.478   3.3895  -2.7805   0.6720
 NLS  F18   F  F      0  -0.296   2.1426  -2.8253  -1.3071
 NLS  N19   N  N      0  -0.476   2.3938  -0.8472  -0.3198
 NLS  O01   O  OS     0  -0.741  -4.8999   0.3885   0.8015
 NLS  O03   O  OS     0  -0.739  -4.4787  -1.0719  -1.1380
 NLS  O10   O  OS     0  -0.649   1.5792   3.3820  -0.0335
 NLS  O11   O  OS     0  -0.626   2.1464   1.7343  -1.8366
 NLS  S09   S  S      0   1.397   1.6411   2.0112  -0.5093
 NLS  H121  H  HNC1   0   0.443   2.8594   1.8251   1.4130
 NLS  H151  H  HCR6   0   0.290   4.4689  -2.4278   2.4898
 NLS  H201  H  HCR6   0   0.284   0.2133   0.0885  -2.1264
 NLS  H211  H  HCR6   0   0.280  -2.0209  -0.8980  -1.8733
 NLS  H061  H  HCR6   0   0.281  -2.6081   1.3460   1.7383
 NLS  H071  H  HCR6   0   0.291  -0.3893   2.3485   1.4844
 NLS  H141  H  HCR6   0   0.288   4.0108   0.0117   2.4982
 NLS  H161  H  HCR6   0   0.290   3.5682  -3.8449   0.6297
 NLS  O1    O  OS    -1  -0.749  -3.7471  -1.7646   1.1080
 NLS  S02   S  S      0   1.419  -4.0432  -0.6452   0.2006

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
 NLS  C14  C15   aromatic  1.382  0.020  1.382
 NLS  C14  C13   aromatic  1.394  0.020  1.394
 NLS  O10  S09   double    1.452  0.020  1.452
 NLS  N12  C13   single    1.382  0.020  1.382
 NLS  N12  S09   single    1.663  0.020  1.663
 NLS  C15  C16   aromatic  1.389  0.020  1.389
 NLS  C13  N19   aromatic  1.324  0.020  1.324
 NLS  S09  O11   double    1.447  0.020  1.447
 NLS  S09  C08   single    1.767  0.020  1.767
 NLS  C16  C17   aromatic  1.379  0.020  1.379
 NLS  C07  C08   aromatic  1.390  0.020  1.390
 NLS  C07  C06   aromatic  1.384  0.020  1.384
 NLS  N19  C17   aromatic  1.305  0.020  1.305
 NLS  C08  C20   aromatic  1.385  0.020  1.385
 NLS  C17  F18   single    1.334  0.020  1.334
 NLS  C06  C05   aromatic  1.390  0.020  1.390
 NLS  C20  C21   aromatic  1.387  0.020  1.387
 NLS  C05  C21   aromatic  1.387  0.020  1.387
 NLS  C05  S02   single    1.796  0.020  1.796
 NLS  O01  S02   deloc     1.471  0.020  1.471
 NLS  S02  O03   deloc     1.471  0.020  1.471
 NLS  N12  H121  single    0.860  0.020  1.020
 NLS  C15  H151  single    0.930  0.020  1.080
 NLS  C20  H201  single    0.930  0.020  1.080
 NLS  C21  H211  single    0.930  0.020  1.080
 NLS  C06  H061  single    0.930  0.020  1.080
 NLS  C07  H071  single    0.930  0.020  1.080
 NLS  C14  H141  single    0.930  0.020  1.080
 NLS  C16  H161  single    0.930  0.020  1.080
 NLS  S02  O1    deloc     1.471  0.020  1.471

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
 NLS  H121  N12  S09  115.08  3.000
 NLS  H121  N12  C13  118.65  3.000
 NLS  S09   N12  C13  125.72  3.000
 NLS  N19   C13  C14  122.92  3.000
 NLS  N19   C13  N12  117.15  3.000
 NLS  C14   C13  N12  119.93  3.000
 NLS  H151  C15  C16  119.81  3.000
 NLS  H151  C15  C14  119.74  3.000
 NLS  C16   C15  C14  120.45  3.000
 NLS  N19   C17  F18  114.96  3.000
 NLS  F18   C17  C16  119.18  3.000
 NLS  N19   C17  C16  125.86  3.000
 NLS  H201  C20  C08  121.07  3.000
 NLS  H201  C20  C21  119.94  3.000
 NLS  C08   C20  C21  118.99  3.000
 NLS  H211  C21  C05  120.63  3.000
 NLS  H211  C21  C20  119.33  3.000
 NLS  C05   C21  C20  120.04  3.000
 NLS  S02   C05  C06  119.40  3.000
 NLS  S02   C05  C21  120.10  3.000
 NLS  C06   C05  C21  120.44  3.000
 NLS  H061  C06  C07  119.31  3.000
 NLS  H061  C06  C05  120.72  3.000
 NLS  C07   C06  C05  119.96  3.000
 NLS  H071  C07  C08  121.34  3.000
 NLS  H071  C07  C06  119.63  3.000
 NLS  C08   C07  C06  119.03  3.000
 NLS  S09   C08  C07  118.50  3.000
 NLS  C07   C08  C20  121.53  3.000
 NLS  S09   C08  C20  119.96  3.000
 NLS  H141  C14  C15  121.40  3.000
 NLS  H141  C14  C13  121.21  3.000
 NLS  C15   C14  C13  117.40  3.000
 NLS  H161  C16  C17  121.92  3.000
 NLS  H161  C16  C15  122.40  3.000
 NLS  C17   C16  C15  115.68  3.000
 NLS  C17   N19  C13  117.69  3.000
 NLS  O11   S09  O10  119.74  3.000
 NLS  O11   S09  C08  108.95  3.000
 NLS  O10   S09  C08  108.95  3.000
 NLS  C08   S09  N12  104.79  3.000
 NLS  O11   S09  N12  109.89  3.000
 NLS  O10   S09  N12  103.46  3.000
 NLS  O1    S02  O03  113.59  3.000
 NLS  O1    S02  O01  113.58  3.000
 NLS  O03   S02  O01  113.77  3.000
 NLS  O1    S02  C05  103.94  3.000
 NLS  O03   S02  C05  105.47  3.000
 NLS  O01   S02  C05  105.22  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
 NLS  CONST_01  C16   C15  C14  C13     0.00   0.0  0
 NLS  CONST_02  C16   C17  N19  C13     0.00   0.0  0
 NLS  CONST_03  N19   C13  C14  C15     0.00   0.0  0
 NLS  CONST_04  N19   C17  C16  C15     0.00   0.0  0
 NLS  CONST_05  C14   C15  C16  C17     0.00   0.0  0
 NLS  CONST_06  C14   C13  N19  C17     0.00   0.0  0
 NLS  CONST_07  C06   C07  C08  C20     0.00   0.0  0
 NLS  CONST_08  C06   C05  C21  C20     0.00   0.0  0
 NLS  CONST_09  C07   C08  C20  C21     0.00   0.0  0
 NLS  CONST_10  C07   C06  C05  C21     0.00   0.0  0
 NLS  CONST_11  C08   C07  C06  C05     0.00   0.0  0
 NLS  CONST_12  C08   C20  C21  C05     0.00   0.0  0
 NLS  CONST_13  C15   C14  C13  N12   180.00   0.0  0
 NLS  CONST_14  C17   N19  C13  N12   180.00   0.0  0
 NLS  CONST_15  F18   C17  N19  C13   180.00   0.0  0
 NLS  CONST_16  F18   C17  C16  C15   180.00   0.0  0
 NLS  CONST_17  S02   C05  C21  C20   180.00   0.0  0
 NLS  CONST_18  S09   C08  C20  C21   180.00   0.0  0
 NLS  CONST_19  S09   C08  C07  C06   180.00   0.0  0
 NLS  CONST_20  S02   C05  C06  C07   180.00   0.0  0
 NLS  CONST_21  H151  C15  C14  C13   180.00   0.0  0
 NLS  CONST_22  H071  C07  C08  C20   180.00   0.0  0
 NLS  CONST_23  H061  C06  C05  C21   180.00   0.0  0
 NLS  CONST_24  H201  C20  C21  C05   180.00   0.0  0
 NLS  CONST_25  H211  C21  C05  C06   180.00   0.0  0
 NLS  CONST_26  H161  C16  C15  C14   180.00   0.0  0
 NLS  CONST_27  H141  C14  C15  C16   180.00   0.0  0
 NLS  CONST_28  S09   N12  C13  C14   180.00   0.0  0
 NLS  CONST_29  S09   N12  C13  N19     0.00   0.0  0
 NLS  CONST_30  H121  N12  C13  C14     0.00   0.0  0
 NLS  Var_01    C07   C08  S09  N12    75.19  30.0  2
 NLS  Var_02    C08   S09  N12  C13    61.57  30.0  3
 NLS  Var_03    O01   S02  C05  C21  -146.25  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
 NLS  plan-1  C20   0.020
 NLS  plan-1  C21   0.020
 NLS  plan-1  C05   0.020
 NLS  plan-1  C06   0.020
 NLS  plan-1  C07   0.020
 NLS  plan-1  C08   0.020
 NLS  plan-1  S09   0.020
 NLS  plan-1  H201  0.020
 NLS  plan-1  H211  0.020
 NLS  plan-1  H061  0.020
 NLS  plan-1  H071  0.020
 NLS  plan-1  S02   0.020
 NLS  plan-2  N12   0.020
 NLS  plan-2  C13   0.020
 NLS  plan-2  C15   0.020
 NLS  plan-2  C17   0.020
 NLS  plan-2  C14   0.020
 NLS  plan-2  C16   0.020
 NLS  plan-2  F18   0.020
 NLS  plan-2  N19   0.020
 NLS  plan-2  H151  0.020
 NLS  plan-2  H141  0.020
 NLS  plan-2  H161  0.020
 NLS  plan-3  N12   0.020
 NLS  plan-3  C13   0.020
 NLS  plan-3  S09   0.020
 NLS  plan-3  H121  0.020

