# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 18 10:50:43 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 4-[(2-methoxypyridin-3-yl)sulfamoyl]benzene-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ncccc1N[S](=O)(=O)c2ccc(cc2)[S](O)(=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
 NLJ  NLJ  '4-[(2-methoxypyridin-3-yl)sulfamoyl]benzene-1-sulfonic acid'  ligand  34  22  .  2021-08-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NLJ
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
 NLJ  C13   C  CR6   0  -0.178  -0.0827  -1.4054   0.1510
 NLJ  C15   C  CR16  0  -0.208   1.5208   0.1299  -0.7329
 NLJ  C21   C  CR16  0  -0.212   1.6184  -0.5513   1.5941
 NLJ  C22   C  CR16  0  -0.214   0.5090  -1.3563   1.4045
 NLJ  C01   C  CH3   0  -0.416  -0.9952   2.2882   1.4596
 NLJ  C03   C  CR6   0   0.547  -2.3541   1.1014  -0.0641
 NLJ  C05   C  CR16  0  -0.054  -3.1194   2.1478  -1.9327
 NLJ  C06   C  CR16  0  -0.357  -3.7377   1.0080  -2.4049
 NLJ  C07   C  CR16  0  -0.135  -3.6452  -0.1490  -1.6376
 NLJ  C08   C  CR6   0   0.085  -2.9426  -0.1190  -0.4512
 NLJ  C14   C  CR16  0  -0.223   0.4125  -0.6802  -0.9226
 NLJ  C16   C  CR6   0  -0.218   2.1025   0.1868   0.5237
 NLJ  N04   N  N     0  -0.454  -2.4461   2.1960  -0.7837
 NLJ  N09   N  NC1   0  -0.790  -2.8002  -1.2853   0.3372
 NLJ  O11   O  OS    0  -0.632  -1.7187  -2.6468  -1.4650
 NLJ  O12   O  OS    0  -0.640  -1.6178  -3.3889   0.9445
 NLJ  O18   O  OS    0  -0.630   4.2557   0.7802   1.9212
 NLJ  O19   O  OS    0  -0.631   4.1989   1.4316  -0.4845
 NLJ  S10   S  S     0   1.364  -1.5794  -2.3401  -0.0557
 NLJ  S17   S  S     0   1.476   3.5039   1.2345   0.7703
 NLJ  H151  H  HCR6  0   0.304   1.9161   0.6982  -1.5633
 NLJ  H211  H  HCR6  0   0.303   2.0898  -0.5103   2.5660
 NLJ  H221  H  HCR6  0   0.300   0.1202  -1.9318   2.2330
 NLJ  H012  H  HCH3  0   0.238  -1.6699   3.1350   1.5837
 NLJ  H013  H  HCH3  0   0.249  -0.5148   2.0618   2.4073
 NLJ  H011  H  HCH3  0   0.230  -0.2344   2.5467   0.7229
 NLJ  H051  H  HCR6  0   0.271  -3.1643   3.0714  -2.4978
 NLJ  H061  H  HCR6  0   0.274  -4.2791   1.0200  -3.3397
 NLJ  H071  H  HCR6  0   0.287  -4.1181  -1.0680  -1.9564
 NLJ  H141  H  HCR6  0   0.305  -0.0427  -0.7399  -1.9011
 NLJ  H091  H  HNC1  0   0.424  -2.8843  -1.1541   1.3407
 NLJ  O1    O  OS    0  -0.708   2.6954   2.5598   1.1467
 NLJ  H1    H  H     0   0.509   3.2905   3.3147   1.3043
 NLJ  O02   O  O2    0  -0.465  -1.6960   1.1076   1.0898

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
 NLJ  C01  O02   single    1.422  0.020  1.422
 NLJ  O02  C03   single    1.328  0.020  1.328
 NLJ  O11  S10   double    1.449  0.020  1.449
 NLJ  C03  N04   aromatic  1.313  0.020  1.313
 NLJ  C03  C08   aromatic  1.409  0.020  1.409
 NLJ  N09  C08   single    1.415  0.020  1.415
 NLJ  N09  S10   single    1.661  0.020  1.661
 NLJ  N04  C05   aromatic  1.333  0.020  1.333
 NLJ  C08  C07   aromatic  1.379  0.020  1.379
 NLJ  S10  O12   double    1.450  0.020  1.450
 NLJ  S10  C13   single    1.777  0.020  1.777
 NLJ  C05  C06   aromatic  1.380  0.020  1.380
 NLJ  C14  C13   aromatic  1.387  0.020  1.387
 NLJ  C14  C15   aromatic  1.386  0.020  1.386
 NLJ  C13  C22   aromatic  1.387  0.020  1.387
 NLJ  C07  C06   aromatic  1.391  0.020  1.391
 NLJ  C15  C16   aromatic  1.386  0.020  1.386
 NLJ  C22  C21   aromatic  1.384  0.020  1.384
 NLJ  C16  C21   aromatic  1.388  0.020  1.388
 NLJ  C16  S17   single    1.767  0.020  1.767
 NLJ  O18  S17   double    1.448  0.020  1.448
 NLJ  S17  O19   double    1.448  0.020  1.448
 NLJ  C15  H151  single    0.930  0.020  1.080
 NLJ  C21  H211  single    0.930  0.020  1.080
 NLJ  C22  H221  single    0.930  0.020  1.080
 NLJ  C01  H012  single    0.970  0.020  1.090
 NLJ  C01  H013  single    0.970  0.020  1.090
 NLJ  C01  H011  single    0.970  0.020  1.090
 NLJ  C05  H051  single    0.930  0.020  1.080
 NLJ  C06  H061  single    0.930  0.020  1.080
 NLJ  C07  H071  single    0.930  0.020  1.080
 NLJ  C14  H141  single    0.930  0.020  1.080
 NLJ  N09  H091  single    0.890  0.020  1.040
 NLJ  S17  O1    single    1.597  0.020  1.597
 NLJ  O1   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
 NLJ  S10   C13  C14   119.07  3.000
 NLJ  C14   C13  C22   121.91  3.000
 NLJ  S10   C13  C22   118.89  3.000
 NLJ  H151  C15  C16   121.43  3.000
 NLJ  H151  C15  C14   119.64  3.000
 NLJ  C16   C15  C14   118.93  3.000
 NLJ  H211  C21  C16   121.42  3.000
 NLJ  H211  C21  C22   119.67  3.000
 NLJ  C16   C21  C22   118.91  3.000
 NLJ  H221  C22  C21   119.54  3.000
 NLJ  H221  C22  C13   121.35  3.000
 NLJ  C21   C22  C13   119.11  3.000
 NLJ  H011  C01  H013  109.29  3.000
 NLJ  H011  C01  H012  108.95  3.000
 NLJ  H013  C01  H012  109.65  3.000
 NLJ  H011  C01  O02   111.42  3.000
 NLJ  H013  C01  O02   105.77  3.000
 NLJ  H012  C01  O02   111.69  3.000
 NLJ  O02   C03  N04   120.45  3.000
 NLJ  N04   C03  C08   122.83  3.000
 NLJ  O02   C03  C08   116.72  3.000
 NLJ  H051  C05  N04   116.08  3.000
 NLJ  H051  C05  C06   120.46  3.000
 NLJ  N04   C05  C06   123.45  3.000
 NLJ  H061  C06  C07   121.31  3.000
 NLJ  H061  C06  C05   120.76  3.000
 NLJ  C07   C06  C05   117.92  3.000
 NLJ  H071  C07  C08   119.66  3.000
 NLJ  H071  C07  C06   120.99  3.000
 NLJ  C08   C07  C06   119.35  3.000
 NLJ  N09   C08  C07   120.84  3.000
 NLJ  C07   C08  C03   117.90  3.000
 NLJ  N09   C08  C03   121.25  3.000
 NLJ  H141  C14  C15   119.54  3.000
 NLJ  H141  C14  C13   121.43  3.000
 NLJ  C15   C14  C13   119.03  3.000
 NLJ  S17   C16  C21   118.98  3.000
 NLJ  S17   C16  C15   118.93  3.000
 NLJ  C21   C16  C15   122.09  3.000
 NLJ  C05   N04  C03   118.54  3.000
 NLJ  H091  N09  S10   112.14  3.000
 NLJ  H091  N09  C08   115.83  3.000
 NLJ  S10   N09  C08   117.76  3.000
 NLJ  O12   S10  O11   121.02  3.000
 NLJ  O12   S10  N09   106.07  3.000
 NLJ  O11   S10  N09   107.09  3.000
 NLJ  O12   S10  C13   108.82  3.000
 NLJ  N09   S10  C13   104.93  3.000
 NLJ  O11   S10  C13   107.79  3.000
 NLJ  O1    S17  O19   109.52  3.000
 NLJ  O1    S17  O18   109.63  3.000
 NLJ  O19   S17  O18   118.84  3.000
 NLJ  O1    S17  C16    97.09  3.000
 NLJ  O19   S17  C16   109.90  3.000
 NLJ  O18   S17  C16   109.68  3.000
 NLJ  H1    O1   S17   111.83  3.000
 NLJ  C03   O02  C01   118.29  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
 NLJ  CONST_01  C16   C15  C14  C13     0.00   0.0  0
 NLJ  CONST_02  C16   C21  C22  C13     0.00   0.0  0
 NLJ  CONST_03  C22   C13  C14  C15     0.00   0.0  0
 NLJ  CONST_04  C22   C21  C16  C15     0.00   0.0  0
 NLJ  CONST_05  C14   C13  C22  C21     0.00   0.0  0
 NLJ  CONST_06  C14   C15  C16  C21     0.00   0.0  0
 NLJ  CONST_07  C06   C05  N04  C03     0.00   0.0  0
 NLJ  CONST_08  C06   C07  C08  C03     0.00   0.0  0
 NLJ  CONST_09  C08   C03  N04  C05     0.00   0.0  0
 NLJ  CONST_10  C08   C07  C06  C05     0.00   0.0  0
 NLJ  CONST_11  N04   C03  C08  C07     0.00   0.0  0
 NLJ  CONST_12  N04   C05  C06  C07     0.00   0.0  0
 NLJ  CONST_13  S10   C13  C14  C15   180.00   0.0  0
 NLJ  CONST_14  S10   C13  C22  C21   180.00   0.0  0
 NLJ  CONST_15  S17   C16  C21  C22   180.00   0.0  0
 NLJ  CONST_16  O02   C03  N04  C05   180.00   0.0  0
 NLJ  CONST_17  N09   C08  C07  C06   180.00   0.0  0
 NLJ  CONST_18  O02   C03  C08  C07   180.00   0.0  0
 NLJ  CONST_19  S17   C16  C15  C14   180.00   0.0  0
 NLJ  CONST_20  N09   C08  C03  N04   180.00   0.0  0
 NLJ  CONST_21  H151  C15  C14  C13   180.00   0.0  0
 NLJ  CONST_22  H211  C21  C22  C13   180.00   0.0  0
 NLJ  CONST_23  H141  C14  C13  C22   180.00   0.0  0
 NLJ  CONST_24  H051  C05  N04  C03   180.00   0.0  0
 NLJ  CONST_25  H071  C07  C08  C03   180.00   0.0  0
 NLJ  CONST_26  H061  C06  C07  C08   180.00   0.0  0
 NLJ  CONST_27  H221  C22  C13  C14   180.00   0.0  0
 NLJ  Var_01    C08   N09  S10  C13    61.80  30.0  2
 NLJ  Var_02    O18   S17  C16  C15  -157.79  30.0  2
 NLJ  Var_03    O11   S10  C13  C22  -159.31  30.0  3
 NLJ  Var_04    N04   C03  O02  C01    -5.73  30.0  2
 NLJ  Var_05    H012  C01  O02  C03    62.38  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
 NLJ  plan-1  C03   0.020
 NLJ  plan-1  C05   0.020
 NLJ  plan-1  C06   0.020
 NLJ  plan-1  C07   0.020
 NLJ  plan-1  C08   0.020
 NLJ  plan-1  N04   0.020
 NLJ  plan-1  N09   0.020
 NLJ  plan-1  H051  0.020
 NLJ  plan-1  H061  0.020
 NLJ  plan-1  H071  0.020
 NLJ  plan-1  O02   0.020
 NLJ  plan-2  C13   0.020
 NLJ  plan-2  C15   0.020
 NLJ  plan-2  C21   0.020
 NLJ  plan-2  C22   0.020
 NLJ  plan-2  C14   0.020
 NLJ  plan-2  C16   0.020
 NLJ  plan-2  S10   0.020
 NLJ  plan-2  S17   0.020
 NLJ  plan-2  H151  0.020
 NLJ  plan-2  H211  0.020
 NLJ  plan-2  H221  0.020
 NLJ  plan-2  H141  0.020
 NLJ  plan-3  C08   0.020
 NLJ  plan-3  N09   0.020
 NLJ  plan-3  S10   0.020
 NLJ  plan-3  H091  0.020

