# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 05:40:31 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 4-[(6-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)Nc2cccc(Cl)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
 NLV  NLV  '4-[(6-chloropyridin-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_NLV
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
 NLV  N12   N   NC1    0  -0.856   2.4463   1.6420   0.5459
 NLV  C13   C   CR6    0   0.578   2.8290   0.3292   0.7501
 NLV  C15   C   CR16   0  -0.140   3.9656  -1.3347   2.0011
 NLV  C17   C   CR6    0   0.175   2.7526  -1.8148   0.0416
 NLV  C20   C   CR16   0  -0.214  -0.9644   1.8694   0.5844
 NLV  C21   C   CR16   0  -0.248  -2.1793   1.2434   0.8111
 NLV  C05   C   CR6    0  -0.194  -2.5237   0.1139   0.0808
 NLV  C06   C   CR16   0  -0.245  -1.6552  -0.3986  -0.8744
 NLV  C07   C   CR16   0  -0.189  -0.4378   0.2192  -1.1086
 NLV  C08   C   CR6    0  -0.211  -0.1062   1.3499  -0.3755
 NLV  C14   C   CR16   0  -0.376   3.6178  -0.0072   1.8511
 NLV  C16   C   CR16   0  -0.296   3.5319  -2.2831   1.0805
 NLV  N19   N   N      0  -0.441   2.4088  -0.5604  -0.1317
 NLV  O01   O   OS     0  -0.741  -3.9127  -2.0889   0.1341
 NLV  O03   O   OS     0  -0.739  -4.5618  -0.2675   1.6624
 NLV  O10   O   OS     0  -0.647   1.2676   3.5850  -0.3684
 NLV  O11   O   OS     0  -0.626   1.9506   1.7634  -1.9500
 NLV  S09   S   S      0   1.394   1.4325   2.1724  -0.6621
 NLV  CL1   CL  CL     0  -0.100   2.1549  -2.9297  -1.1441
 NLV  H121  H   HNC1   0   0.442   2.6369   2.3230   1.2698
 NLV  H151  H   HCR6   0   0.290   4.5758  -1.6398   2.8403
 NLV  H201  H   HCR6   0   0.290  -0.7052   2.7531   1.1517
 NLV  H211  H   HCR6   0   0.281  -2.8497   1.6424   1.5595
 NLV  H061  H   HCR6   0   0.280  -1.9138  -1.2869  -1.4346
 NLV  H071  H   HCR6   0   0.283   0.2398  -0.1875  -1.8442
 NLV  H141  H   HCR6   0   0.291   3.9415   0.7439   2.5581
 NLV  H161  H   HCR6   0   0.292   3.7880  -3.3276   1.1742
 NLV  O2    O   OS    -1  -0.749  -4.9592  -0.0485  -0.7570
 NLV  S1    S   S      0   1.418  -4.1358  -0.6452   0.3061

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
 NLV  C14  C15   aromatic  1.381  0.020  1.381
 NLV  C14  C13   aromatic  1.396  0.020  1.396
 NLV  O10  S09   double    1.452  0.020  1.452
 NLV  N12  C13   single    1.383  0.020  1.383
 NLV  N12  S09   single    1.664  0.020  1.664
 NLV  C15  C16   aromatic  1.391  0.020  1.391
 NLV  C13  N19   aromatic  1.321  0.020  1.321
 NLV  S09  O11   double    1.447  0.020  1.447
 NLV  S09  C08   single    1.768  0.020  1.768
 NLV  C16  C17   aromatic  1.381  0.020  1.381
 NLV  N19  C17   aromatic  1.312  0.020  1.312
 NLV  C20  C08   aromatic  1.388  0.020  1.388
 NLV  C20  C21   aromatic  1.385  0.020  1.385
 NLV  C17  CL1   single    1.734  0.020  1.734
 NLV  C08  C07   aromatic  1.388  0.020  1.388
 NLV  C21  C05   aromatic  1.388  0.020  1.388
 NLV  C07  C06   aromatic  1.385  0.020  1.385
 NLV  C05  C06   aromatic  1.389  0.020  1.389
 NLV  C05  S1    single    1.796  0.020  1.796
 NLV  O03  S1    deloc     1.471  0.020  1.471
 NLV  S1   O01   deloc     1.471  0.020  1.471
 NLV  N12  H121  single    0.860  0.020  1.020
 NLV  C15  H151  single    0.930  0.020  1.080
 NLV  C20  H201  single    0.930  0.020  1.080
 NLV  C21  H211  single    0.930  0.020  1.080
 NLV  C06  H061  single    0.930  0.020  1.080
 NLV  C07  H071  single    0.930  0.020  1.080
 NLV  C14  H141  single    0.930  0.020  1.080
 NLV  C16  H161  single    0.930  0.020  1.080
 NLV  S1   O2    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
 NLV  H121  N12  S09  114.80  3.000
 NLV  H121  N12  C13  118.76  3.000
 NLV  S09   N12  C13  125.35  3.000
 NLV  N19   C13  C14  122.95  3.000
 NLV  N19   C13  N12  116.92  3.000
 NLV  C14   C13  N12  120.13  3.000
 NLV  H151  C15  C16  119.81  3.000
 NLV  H151  C15  C14  119.85  3.000
 NLV  C16   C15  C14  120.34  3.000
 NLV  CL1   C17  N19  115.73  3.000
 NLV  CL1   C17  C16  119.41  3.000
 NLV  N19   C17  C16  124.86  3.000
 NLV  H201  C20  C08  121.34  3.000
 NLV  H201  C20  C21  119.57  3.000
 NLV  C08   C20  C21  119.08  3.000
 NLV  H211  C21  C05  120.70  3.000
 NLV  H211  C21  C20  119.36  3.000
 NLV  C05   C21  C20  119.94  3.000
 NLV  S1    C05  C06  119.44  3.000
 NLV  S1    C05  C21  120.04  3.000
 NLV  C06   C05  C21  120.45  3.000
 NLV  H061  C06  C07  119.27  3.000
 NLV  H061  C06  C05  120.64  3.000
 NLV  C07   C06  C05  120.08  3.000
 NLV  H071  C07  C08  121.12  3.000
 NLV  H071  C07  C06  119.92  3.000
 NLV  C08   C07  C06  118.95  3.000
 NLV  S09   C08  C07  120.09  3.000
 NLV  C07   C08  C20  121.49  3.000
 NLV  S09   C08  C20  118.42  3.000
 NLV  H141  C14  C15  121.44  3.000
 NLV  H141  C14  C13  121.18  3.000
 NLV  C15   C14  C13  117.38  3.000
 NLV  H161  C16  C17  121.83  3.000
 NLV  H161  C16  C15  121.88  3.000
 NLV  C17   C16  C15  116.28  3.000
 NLV  C17   N19  C13  118.18  3.000
 NLV  O11   S09  O10  119.70  3.000
 NLV  O11   S09  C08  108.92  3.000
 NLV  O10   S09  C08  108.72  3.000
 NLV  C08   S09  N12  105.32  3.000
 NLV  O11   S09  N12  109.75  3.000
 NLV  O10   S09  N12  103.44  3.000
 NLV  O2    S1   O03  113.58  3.000
 NLV  O2    S1   O01  113.48  3.000
 NLV  O03   S1   O01  113.81  3.000
 NLV  O2    S1   C05  103.90  3.000
 NLV  O01   S1   C05  105.31  3.000
 NLV  O03   S1   C05  105.49  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
 NLV  CONST_01  C16   C15  C14  C13    0.00   0.0  0
 NLV  CONST_02  C16   C17  N19  C13    0.00   0.0  0
 NLV  CONST_03  N19   C13  C14  C15    0.00   0.0  0
 NLV  CONST_04  N19   C17  C16  C15    0.00   0.0  0
 NLV  CONST_05  C14   C15  C16  C17    0.00   0.0  0
 NLV  CONST_06  C14   C13  N19  C17    0.00   0.0  0
 NLV  CONST_07  C06   C07  C08  C20    0.00   0.0  0
 NLV  CONST_08  C06   C05  C21  C20    0.00   0.0  0
 NLV  CONST_09  C07   C08  C20  C21    0.00   0.0  0
 NLV  CONST_10  C07   C06  C05  C21    0.00   0.0  0
 NLV  CONST_11  C08   C20  C21  C05    0.00   0.0  0
 NLV  CONST_12  C08   C07  C06  C05    0.00   0.0  0
 NLV  CONST_13  C15   C14  C13  N12  180.00   0.0  0
 NLV  CONST_14  C17   N19  C13  N12  180.00   0.0  0
 NLV  CONST_15  CL1   C17  N19  C13  180.00   0.0  0
 NLV  CONST_16  CL1   C17  C16  C15  180.00   0.0  0
 NLV  CONST_17  S1    C05  C21  C20  180.00   0.0  0
 NLV  CONST_18  S09   C08  C20  C21  180.00   0.0  0
 NLV  CONST_19  S09   C08  C07  C06  180.00   0.0  0
 NLV  CONST_20  S1    C05  C06  C07  180.00   0.0  0
 NLV  CONST_21  H151  C15  C14  C13  180.00   0.0  0
 NLV  CONST_22  H071  C07  C08  C20  180.00   0.0  0
 NLV  CONST_23  H061  C06  C05  C21  180.00   0.0  0
 NLV  CONST_24  H201  C20  C21  C05  180.00   0.0  0
 NLV  CONST_25  H211  C21  C05  C06  180.00   0.0  0
 NLV  CONST_26  H161  C16  C15  C14  180.00   0.0  0
 NLV  CONST_27  H141  C14  C15  C16  180.00   0.0  0
 NLV  CONST_28  S09   N12  C13  C14  180.00   0.0  0
 NLV  CONST_29  S09   N12  C13  N19    0.00   0.0  0
 NLV  CONST_30  H121  N12  C13  C14    0.00   0.0  0
 NLV  Var_01    C20   C08  S09  N12   81.06  30.0  2
 NLV  Var_02    C08   S09  N12  C13   61.31  30.0  3
 NLV  Var_03    O03   S1   C05  C21  -25.07  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
 NLV  plan-1  C20   0.020
 NLV  plan-1  C21   0.020
 NLV  plan-1  C05   0.020
 NLV  plan-1  C06   0.020
 NLV  plan-1  C07   0.020
 NLV  plan-1  C08   0.020
 NLV  plan-1  S09   0.020
 NLV  plan-1  H201  0.020
 NLV  plan-1  H211  0.020
 NLV  plan-1  H061  0.020
 NLV  plan-1  H071  0.020
 NLV  plan-1  S1    0.020
 NLV  plan-2  N12   0.020
 NLV  plan-2  C13   0.020
 NLV  plan-2  C15   0.020
 NLV  plan-2  C17   0.020
 NLV  plan-2  C14   0.020
 NLV  plan-2  C16   0.020
 NLV  plan-2  N19   0.020
 NLV  plan-2  CL1   0.020
 NLV  plan-2  H151  0.020
 NLV  plan-2  H141  0.020
 NLV  plan-2  H161  0.020
 NLV  plan-3  N12   0.020
 NLV  plan-3  C13   0.020
 NLV  plan-3  S09   0.020
 NLV  plan-3  H121  0.020

