# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 03:25:39 2020
#   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  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_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  -2.3436  -1.0130   0.1182
 NLM  C13   C   CR6    0   0.627  -2.5995   0.3124  -0.1757
 NLM  C15   C   CR16   0  -0.047  -2.1589   2.1301  -1.4838
 NLM  C17   C   CR16   0  -0.093  -3.7641   2.3601   0.2511
 NLM  C20   C   CR16   0  -0.213   0.8985  -1.3073   0.8614
 NLM  C21   C   CR16   0  -0.248   2.1237  -0.7057   1.0960
 NLM  C05   C   CR6    0  -0.195   2.7605  -0.0107   0.0760
 NLM  C06   C   CR16   0  -0.245   2.1765   0.0886  -1.1803
 NLM  C07   C   CR16   0  -0.197   0.9476  -0.5029  -1.4225
 NLM  C08   C   CR6    0  -0.200   0.3231  -1.1963  -0.3971
 NLM  C16   C   CR16   0  -0.356  -3.0618   2.9261  -0.8051
 NLM  C18   C   CR6    0  -0.176  -3.5339   1.0398   0.5736
 NLM  N14   N   N      0  -0.441  -1.9357   0.8584  -1.1744
 NLM  O03   O   OS     0  -0.741   4.3943   1.9498  -0.4338
 NLM  O10   O   OS     0  -0.649  -1.2844  -3.2171   0.0645
 NLM  O11   O   OS     0  -0.623  -1.5207  -1.9705  -2.0977
 NLM  S09   S   S      0   1.394  -1.2402  -1.9700  -0.6785
 NLM  CL1   CL  CL     0  -0.100  -4.3831   0.2910   1.8781
 NLM  O1    O   OS     0  -0.739   4.4708   0.9243   1.8065
 NLM  H121  H   HNC1   0   0.432  -2.7192  -1.4183   0.9663
 NLM  H151  H   HCR6   0   0.277  -1.5855   2.5268  -2.3128
 NLM  H171  H   HCR6   0   0.300  -4.4826   2.9393   0.8149
 NLM  H201  H   HCR6   0   0.289   0.4064  -1.8482   1.6589
 NLM  H211  H   HCR6   0   0.281   2.5722  -0.7773   2.0771
 NLM  H061  H   HCR6   0   0.280   2.6651   0.6384  -1.9734
 NLM  H071  H   HCR6   0   0.286   0.4863  -0.4147  -2.3950
 NLM  H161  H   HCR6   0   0.282  -3.2165   3.9573  -1.0869
 NLM  O2    O   OS    -1  -0.749   5.3174  -0.3124  -0.1453
 NLM  S02   S   S      0   1.419   4.3826   0.7078   0.3543

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    1.727  0.020  1.727
 NLM  O10  S09   double    1.452  0.020  1.452
 NLM  N12  S09   single    1.664  0.020  1.664
 NLM  N12  C13   single    1.381  0.020  1.381
 NLM  C18  C17   aromatic  1.378  0.020  1.378
 NLM  C18  C13   aromatic  1.401  0.020  1.401
 NLM  S09  O11   double    1.447  0.020  1.447
 NLM  S09  C08   single    1.767  0.020  1.767
 NLM  C17  C16   aromatic  1.389  0.020  1.389
 NLM  C13  N14   aromatic  1.318  0.020  1.318
 NLM  C20  C08   aromatic  1.388  0.020  1.388
 NLM  C20  C21   aromatic  1.385  0.020  1.385
 NLM  C08  C07   aromatic  1.386  0.020  1.386
 NLM  C16  C15   aromatic  1.382  0.020  1.382
 NLM  N14  C15   aromatic  1.328  0.020  1.328
 NLM  C21  C05   aromatic  1.389  0.020  1.389
 NLM  C07  C06   aromatic  1.385  0.020  1.385
 NLM  C05  C06   aromatic  1.389  0.020  1.389
 NLM  C05  S02   single    1.796  0.020  1.796
 NLM  O03  S02   deloc     1.471  0.020  1.471
 NLM  S02  O1    deloc     1.471  0.020  1.471
 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    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
 NLM  H121  N12  S09  114.64  3.000
 NLM  H121  N12  C13  119.58  3.000
 NLM  S09   N12  C13  124.95  3.000
 NLM  N14   C13  C18  121.74  3.000
 NLM  N14   C13  N12  117.74  3.000
 NLM  C18   C13  N12  120.51  3.000
 NLM  H151  C15  N14  116.11  3.000
 NLM  H151  C15  C16  120.72  3.000
 NLM  N14   C15  C16  123.17  3.000
 NLM  H171  C17  C18  120.13  3.000
 NLM  H171  C17  C16  120.94  3.000
 NLM  C18   C17  C16  118.93  3.000
 NLM  H201  C20  C08  121.31  3.000
 NLM  H201  C20  C21  119.65  3.000
 NLM  C08   C20  C21  119.04  3.000
 NLM  H211  C21  C05  120.62  3.000
 NLM  H211  C21  C20  119.47  3.000
 NLM  C05   C21  C20  119.91  3.000
 NLM  S02   C05  C06  119.43  3.000
 NLM  S02   C05  C21  120.04  3.000
 NLM  C06   C05  C21  120.48  3.000
 NLM  H061  C06  C07  119.32  3.000
 NLM  H061  C06  C05  120.64  3.000
 NLM  C07   C06  C05  120.04  3.000
 NLM  H071  C07  C08  120.96  3.000
 NLM  H071  C07  C06  120.10  3.000
 NLM  C08   C07  C06  118.94  3.000
 NLM  S09   C08  C07  119.98  3.000
 NLM  C07   C08  C20  121.59  3.000
 NLM  S09   C08  C20  118.43  3.000
 NLM  H161  C16  C17  121.00  3.000
 NLM  H161  C16  C15  121.03  3.000
 NLM  C17   C16  C15  117.98  3.000
 NLM  CL1   C18  C17  120.65  3.000
 NLM  C17   C18  C13  118.91  3.000
 NLM  CL1   C18  C13  120.44  3.000
 NLM  C15   N14  C13  119.27  3.000
 NLM  O11   S09  O10  119.72  3.000
 NLM  O11   S09  C08  109.14  3.000
 NLM  O10   S09  C08  108.75  3.000
 NLM  C08   S09  N12  104.99  3.000
 NLM  O11   S09  N12  109.96  3.000
 NLM  O10   S09  N12  103.22  3.000
 NLM  O2    S02  O1   113.53  3.000
 NLM  O2    S02  O03  113.49  3.000
 NLM  O1    S02  O03  113.84  3.000
 NLM  O2    S02  C05  104.12  3.000
 NLM  O1    S02  C05  105.43  3.000
 NLM  O03   S02  C05  105.19  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    73.85  30.0  2
 NLM  Var_02    C08   S09  N12  C13    62.10  30.0  3
 NLM  Var_03    O03   S02  C05  C21  -145.49  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

