# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 03:16:54 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 4-[(5-methoxypyridin-3-yl)sulfamoyl]benzene-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cncc(N[S](=O)(=O)c2ccc(cc2)[S](O)(=O)=O)c1
#
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
 NL7  NL7  '4-[(5-methoxypyridin-3-yl)sulfamoyl]benzene-1-sulfonic acid'  ligand  33  22  .  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_NL7
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
 NL7  C13   C  CR16   0  -0.211  -0.4128  -0.6411   1.0566
 NL7  C15   C  CR6    0  -0.195  -2.2650   0.3168  -0.1365
 NL7  C20   C  CR16   0  -0.248  -2.1079  -0.6135  -1.1539
 NL7  C21   C  CR16   0  -0.223  -1.0993  -1.5621  -1.0755
 NL7  C22   C  CR16   0  -0.268   2.4492   0.4802  -0.7427
 NL7  C01   C  CH3    0  -0.441   3.0077   4.0389  -0.2846
 NL7  C03   C  CR6    0   0.330   2.9181   1.6732  -0.1984
 NL7  C04   C  CR16   0  -0.189   3.6926   1.6042   0.9594
 NL7  C06   C  CR16   0  -0.081   3.5894  -0.6835   1.0092
 NL7  C07   C  CR6    0   0.197   2.7933  -0.7126  -0.1341
 NL7  C12   C  CR6    0  -0.206  -0.2621  -1.5663   0.0309
 NL7  C14   C  CR16   0  -0.233  -1.4206   0.3030   0.9672
 NL7  N05   N  N      0  -0.381   4.0114   0.4509   1.5360
 NL7  N08   N  NC1    0  -0.803   2.3524  -1.9505  -0.6600
 NL7  O10   O  OS     0  -0.635   1.4564  -2.8835   1.4911
 NL7  O11   O  OS     0  -0.643   0.7724  -3.8685  -0.7247
 NL7  O17   O  OS     0  -0.738  -4.4764   1.1248  -1.2670
 NL7  O18   O  OS     0  -0.743  -4.1003   1.6692   1.1060
 NL7  S09   S  S      0   1.355   1.0794  -2.7165   0.1010
 NL7  S16   S  S      0   1.419  -3.5262   1.5913  -0.2461
 NL7  H131  H  HCR6   0   0.290   0.2380  -0.6506   1.9199
 NL7  H201  H  HCR6   0   0.282  -2.7724  -0.6141  -2.0065
 NL7  H211  H  HCR6   0   0.289  -0.9826  -2.2880  -1.8687
 NL7  H221  H  HCR6   0   0.291   1.8261   0.4957  -1.6295
 NL7  H012  H  HCH3   0   0.234   4.0976   4.1109  -0.2565
 NL7  H013  H  HCH3   0   0.264   2.6213   4.8142  -0.9405
 NL7  H011  H  HCH3   0   0.235   2.6136   4.1985   0.7218
 NL7  H041  H  HCR6   0   0.282   4.0762   2.4977   1.4373
 NL7  H061  H  HCR6   0   0.274   3.8885  -1.6038   1.4955
 NL7  H141  H  HCR6   0   0.282  -1.5482   1.0178   1.7689
 NL7  H081  H  HNC1   0   0.425   2.2341  -1.9559  -1.6688
 NL7  O1    O  OS    -1  -0.748  -2.7818   2.7984  -0.6369
 NL7  O02   O  O2     0  -0.463   2.5752   2.8038  -0.8282

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
 NL7  C06  N05   aromatic  1.320  0.020  1.320
 NL7  C06  C07   aromatic  1.393  0.020  1.393
 NL7  O11  S09   double    1.450  0.020  1.450
 NL7  N05  C04   aromatic  1.328  0.020  1.328
 NL7  N08  C07   single    1.415  0.020  1.415
 NL7  N08  S09   single    1.669  0.020  1.669
 NL7  C07  C22   aromatic  1.383  0.020  1.383
 NL7  S09  O10   double    1.450  0.020  1.450
 NL7  S09  C12   single    1.769  0.020  1.769
 NL7  C04  C03   aromatic  1.395  0.020  1.395
 NL7  C22  C03   aromatic  1.393  0.020  1.393
 NL7  C21  C12   aromatic  1.387  0.020  1.387
 NL7  C21  C20   aromatic  1.387  0.020  1.387
 NL7  C03  O02   single    1.339  0.020  1.339
 NL7  C12  C13   aromatic  1.390  0.020  1.390
 NL7  C20  C15   aromatic  1.388  0.020  1.388
 NL7  O02  C01   single    1.417  0.020  1.417
 NL7  C13  C14   aromatic  1.384  0.020  1.384
 NL7  C15  C14   aromatic  1.390  0.020  1.390
 NL7  C15  S16   single    1.796  0.020  1.796
 NL7  O18  S16   deloc     1.471  0.020  1.471
 NL7  S16  O17   deloc     1.471  0.020  1.471
 NL7  C13  H131  single    0.930  0.020  1.080
 NL7  C20  H201  single    0.930  0.020  1.080
 NL7  C21  H211  single    0.930  0.020  1.080
 NL7  C22  H221  single    0.930  0.020  1.080
 NL7  C01  H012  single    0.970  0.020  1.090
 NL7  C01  H013  single    0.970  0.020  1.090
 NL7  C01  H011  single    0.970  0.020  1.090
 NL7  C04  H041  single    0.930  0.020  1.080
 NL7  C06  H061  single    0.930  0.020  1.080
 NL7  C14  H141  single    0.930  0.020  1.080
 NL7  N08  H081  single    0.890  0.020  1.040
 NL7  S16  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
 NL7  H131  C13  C14   119.73  3.000
 NL7  H131  C13  C12   121.22  3.000
 NL7  C14   C13  C12   119.05  3.000
 NL7  S16   C15  C14   118.82  3.000
 NL7  S16   C15  C20   120.70  3.000
 NL7  C14   C15  C20   120.45  3.000
 NL7  H201  C20  C21   119.42  3.000
 NL7  H201  C20  C15   120.60  3.000
 NL7  C21   C20  C15   119.97  3.000
 NL7  H211  C21  C12   121.17  3.000
 NL7  H211  C21  C20   119.75  3.000
 NL7  C12   C21  C20   119.08  3.000
 NL7  H221  C22  C07   121.03  3.000
 NL7  H221  C22  C03   120.07  3.000
 NL7  C07   C22  C03   118.90  3.000
 NL7  H011  C01  H013  108.88  3.000
 NL7  H011  C01  H012  109.06  3.000
 NL7  H013  C01  H012  108.86  3.000
 NL7  H011  C01  O02   111.76  3.000
 NL7  H013  C01  O02   106.37  3.000
 NL7  H012  C01  O02   111.82  3.000
 NL7  O02   C03  C04   125.06  3.000
 NL7  O02   C03  C22   116.96  3.000
 NL7  C04   C03  C22   117.97  3.000
 NL7  H041  C04  N05   116.08  3.000
 NL7  H041  C04  C03   121.47  3.000
 NL7  N05   C04  C03   122.45  3.000
 NL7  H061  C06  N05   117.57  3.000
 NL7  H061  C06  C07   120.56  3.000
 NL7  N05   C06  C07   121.87  3.000
 NL7  N08   C07  C06   120.07  3.000
 NL7  N08   C07  C22   120.90  3.000
 NL7  C06   C07  C22   119.04  3.000
 NL7  S09   C12  C21   119.43  3.000
 NL7  C21   C12  C13   121.41  3.000
 NL7  S09   C12  C13   119.08  3.000
 NL7  H141  C14  C15   120.69  3.000
 NL7  H141  C14  C13   119.27  3.000
 NL7  C15   C14  C13   120.04  3.000
 NL7  C06   N05  C04   119.75  3.000
 NL7  H081  N08  S09   111.19  3.000
 NL7  H081  N08  C07   114.20  3.000
 NL7  S09   N08  C07   118.00  3.000
 NL7  O11   S09  O10   120.63  3.000
 NL7  O10   S09  N08   106.96  3.000
 NL7  O11   S09  N08   105.45  3.000
 NL7  O10   S09  C12   108.07  3.000
 NL7  N08   S09  C12   105.19  3.000
 NL7  O11   S09  C12   109.48  3.000
 NL7  O1    S16  O18   113.47  3.000
 NL7  O1    S16  O17   113.76  3.000
 NL7  O18   S16  O17   113.75  3.000
 NL7  O1    S16  C15   104.07  3.000
 NL7  O17   S16  C15   105.72  3.000
 NL7  O18   S16  C15   104.80  3.000
 NL7  C03   O02  C01   118.52  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
 NL7  CONST_01  C20   C21  C12  C13    0.00   0.0  0
 NL7  CONST_02  C20   C15  C14  C13    0.00   0.0  0
 NL7  CONST_03  C12   C21  C20  C15    0.00   0.0  0
 NL7  CONST_04  C12   C13  C14  C15    0.00   0.0  0
 NL7  CONST_05  C14   C13  C12  C21    0.00   0.0  0
 NL7  CONST_06  C14   C15  C20  C21    0.00   0.0  0
 NL7  CONST_07  N05   C06  C07  C22    0.00   0.0  0
 NL7  CONST_08  N05   C04  C03  C22    0.00   0.0  0
 NL7  CONST_09  C06   N05  C04  C03    0.00   0.0  0
 NL7  CONST_10  C06   C07  C22  C03    0.00   0.0  0
 NL7  CONST_11  C07   C06  N05  C04    0.00   0.0  0
 NL7  CONST_12  C07   C22  C03  C04    0.00   0.0  0
 NL7  CONST_13  S16   C15  C14  C13  180.00   0.0  0
 NL7  CONST_14  S09   C12  C21  C20  180.00   0.0  0
 NL7  CONST_15  S16   C15  C20  C21  180.00   0.0  0
 NL7  CONST_16  N08   C07  C22  C03  180.00   0.0  0
 NL7  CONST_17  O02   C03  C22  C07  180.00   0.0  0
 NL7  CONST_18  S09   C12  C13  C14  180.00   0.0  0
 NL7  CONST_19  N08   C07  C06  N05  180.00   0.0  0
 NL7  CONST_20  O02   C03  C04  N05  180.00   0.0  0
 NL7  CONST_21  H211  C21  C12  C13  180.00   0.0  0
 NL7  CONST_22  H131  C13  C14  C15  180.00   0.0  0
 NL7  CONST_23  H141  C14  C15  C20  180.00   0.0  0
 NL7  CONST_24  H061  C06  C07  C22  180.00   0.0  0
 NL7  CONST_25  H041  C04  C03  C22  180.00   0.0  0
 NL7  CONST_26  H221  C22  C03  C04  180.00   0.0  0
 NL7  CONST_27  H201  C20  C21  C12  180.00   0.0  0
 NL7  Var_01    O11   S09  C12  C13  158.05  30.0  3
 NL7  Var_02    O18   S16  C15  C20  138.56  30.0  2
 NL7  Var_03    C04   C03  O02  C01   -0.85  30.0  3
 NL7  Var_04    C12   S09  N08  C07   58.85  30.0  3
 NL7  Var_05    H012  C01  O02  C03   61.49  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
 NL7  plan-1  C13   0.020
 NL7  plan-1  C15   0.020
 NL7  plan-1  C20   0.020
 NL7  plan-1  C21   0.020
 NL7  plan-1  C12   0.020
 NL7  plan-1  C14   0.020
 NL7  plan-1  S09   0.020
 NL7  plan-1  S16   0.020
 NL7  plan-1  H131  0.020
 NL7  plan-1  H201  0.020
 NL7  plan-1  H211  0.020
 NL7  plan-1  H141  0.020
 NL7  plan-2  C22   0.020
 NL7  plan-2  C03   0.020
 NL7  plan-2  C04   0.020
 NL7  plan-2  C06   0.020
 NL7  plan-2  C07   0.020
 NL7  plan-2  N05   0.020
 NL7  plan-2  N08   0.020
 NL7  plan-2  H221  0.020
 NL7  plan-2  H041  0.020
 NL7  plan-2  H061  0.020
 NL7  plan-2  O02   0.020
 NL7  plan-3  C07   0.020
 NL7  plan-3  N08   0.020
 NL7  plan-3  S09   0.020
 NL7  plan-3  H081  0.020

