# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 10:38:57 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: N-(3-hydroxybenzyl)-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cccc(O)c2
#
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
 SBW  SBW  N-(3-hydroxybenzyl)-4-sulfamoylbenzamide  ligand  35  21  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SBW
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
 SBW  O04  O  OS    0  -0.654  -4.6333  -2.2038  -0.7201
 SBW  S01  S  S     0   1.367  -4.7937  -0.9541   0.0026
 SBW  O03  O  OS    0  -0.653  -5.7629   0.0312  -0.4434
 SBW  N02  N  NC2   0  -0.879  -5.2041  -1.3527   1.5398
 SBW  C16  C  CR6   0  -0.206  -3.2038  -0.1615   0.0652
 SBW  C15  C  CR16  0  -0.218  -2.0559  -0.9350  -0.0249
 SBW  C14  C  CR16  0  -0.273  -0.8185  -0.3147   0.0365
 SBW  C17  C  CR16  0  -0.221  -3.1334   1.2158   0.2253
 SBW  C18  C  CR16  0  -0.256  -1.8915   1.8222   0.3017
 SBW  C13  C  CR6   0  -0.027  -0.7283   1.0654   0.1932
 SBW  C12  C  C     0   0.538   0.5887   1.7730   0.2869
 SBW  O02  O  O     0  -0.479   0.7087   2.7835   0.9634
 SBW  N01  N  NH1   0  -0.641   1.5917   1.2198  -0.4136
 SBW  C11  C  CH2   0  -0.334   2.9349   1.7536  -0.4445
 SBW  C09  C  CR6   0   0.096   3.9695   0.6586  -0.4371
 SBW  C08  C  CR16  0  -0.339   5.0063   0.6725  -1.3639
 SBW  C07  C  CR16  0  -0.228   5.9759  -0.3208  -1.3283
 SBW  C06  C  CR16  0  -0.393   5.9207  -1.3320  -0.3827
 SBW  C05  C  CR6   0   0.370   4.8794  -1.3493   0.5442
 SBW  O01  O  OH1   0  -0.633   4.7708  -2.3031   1.4908
 SBW  C10  C  CR16  0  -0.372   3.9070  -0.3546   0.5134
 SBW  H1   H  HNC2  0   0.419  -4.6011  -2.0492   1.9628
 SBW  H2   H  HNC2  0   0.420  -5.3411  -0.5566   2.1526
 SBW  H3   H  HCR6  0   0.292  -2.1108  -2.0084  -0.1431
 SBW  H4   H  HCR6  0   0.275   0.0710  -0.9284  -0.0208
 SBW  H5   H  HCR6  0   0.290  -4.0284   1.8191   0.2878
 SBW  H6   H  HCR6  0   0.276  -1.8310   2.8942   0.4296
 SBW  H7   H  HNH1  0   0.410   1.3810   0.4858  -1.0715
 SBW  H8   H  HCH2  0   0.264   3.0722   2.3879  -1.3243
 SBW  H9   H  HCH2  0   0.272   3.0621   2.3953   0.4276
 SBW  H10  H  HCR6  0   0.252   5.0559   1.4533  -2.1122
 SBW  H11  H  HCR6  0   0.261   6.7829  -0.3131  -2.0492
 SBW  H12  H  HCR6  0   0.271   6.6805  -2.1049  -0.3658
 SBW  H13  H  HOH1  0   0.474   5.5039  -2.9250   1.4253
 SBW  H14  H  HCR6  0   0.258   3.1025  -0.3763   1.2399

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
 SBW  C11  N01  single    1.446  0.020  1.446
 SBW  C11  C09  single    1.507  0.020  1.507
 SBW  C10  C09  aromatic  1.391  0.020  1.391
 SBW  C10  C05  aromatic  1.391  0.020  1.391
 SBW  O01  C05  single    1.348  0.020  1.348
 SBW  N01  C12  single    1.343  0.020  1.343
 SBW  C09  C08  aromatic  1.391  0.020  1.391
 SBW  O02  C12  double    1.222  0.020  1.222
 SBW  C05  C06  aromatic  1.394  0.020  1.394
 SBW  C12  C13  single    1.498  0.020  1.498
 SBW  C13  C18  aromatic  1.392  0.020  1.392
 SBW  C13  C14  aromatic  1.392  0.020  1.392
 SBW  C08  C07  aromatic  1.389  0.020  1.389
 SBW  C18  C17  aromatic  1.384  0.020  1.384
 SBW  C14  C15  aromatic  1.386  0.020  1.386
 SBW  C06  C07  aromatic  1.386  0.020  1.386
 SBW  C15  C16  aromatic  1.387  0.020  1.387
 SBW  C17  C16  aromatic  1.388  0.020  1.388
 SBW  C16  S01  single    1.778  0.020  1.778
 SBW  N02  S01  single    1.640  0.020  1.640
 SBW  O03  S01  double    1.452  0.020  1.452
 SBW  S01  O04  double    1.453  0.020  1.453
 SBW  N02  H1   single    0.890  0.020  1.040
 SBW  N02  H2   single    0.890  0.020  1.040
 SBW  C15  H3   single    0.930  0.020  1.080
 SBW  C14  H4   single    0.930  0.020  1.080
 SBW  C17  H5   single    0.930  0.020  1.080
 SBW  C18  H6   single    0.930  0.020  1.080
 SBW  N01  H7   single    0.860  0.020  1.020
 SBW  C11  H8   single    0.970  0.020  1.090
 SBW  C11  H9   single    0.970  0.020  1.090
 SBW  C08  H10  single    0.930  0.020  1.080
 SBW  C07  H11  single    0.930  0.020  1.080
 SBW  C06  H12  single    0.930  0.020  1.080
 SBW  O01  H13  single    0.850  0.020  0.980
 SBW  C10  H14  single    0.930  0.020  1.080

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
 SBW  C16  S01  N02  107.41  3.000
 SBW  N02  S01  O03  106.60  3.000
 SBW  C16  S01  O03  107.77  3.000
 SBW  O03  S01  O04  120.31  3.000
 SBW  N02  S01  O04  106.55  3.000
 SBW  C16  S01  O04  107.60  3.000
 SBW  H2   N02  H1   111.57  3.000
 SBW  H2   N02  S01  114.17  3.000
 SBW  H1   N02  S01  114.15  3.000
 SBW  C17  C16  C15  121.24  3.000
 SBW  C17  C16  S01  119.46  3.000
 SBW  C15  C16  S01  119.29  3.000
 SBW  H3   C15  C14  119.65  3.000
 SBW  H3   C15  C16  121.24  3.000
 SBW  C14  C15  C16  119.11  3.000
 SBW  H4   C14  C13  121.00  3.000
 SBW  H4   C14  C15  118.54  3.000
 SBW  C13  C14  C15  120.45  3.000
 SBW  H5   C17  C18  119.68  3.000
 SBW  H5   C17  C16  121.21  3.000
 SBW  C18  C17  C16  119.11  3.000
 SBW  H6   C18  C13  120.10  3.000
 SBW  H6   C18  C17  119.41  3.000
 SBW  C13  C18  C17  120.48  3.000
 SBW  C12  C13  C18  118.23  3.000
 SBW  C18  C13  C14  119.58  3.000
 SBW  C12  C13  C14  122.17  3.000
 SBW  N01  C12  O02  123.79  3.000
 SBW  O02  C12  C13  120.78  3.000
 SBW  N01  C12  C13  115.44  3.000
 SBW  H7   N01  C11  116.69  3.000
 SBW  H7   N01  C12  118.97  3.000
 SBW  C11  N01  C12  123.58  3.000
 SBW  H9   C11  H8   106.71  3.000
 SBW  H9   C11  C09  110.11  3.000
 SBW  H8   C11  C09  109.84  3.000
 SBW  H9   C11  N01  107.98  3.000
 SBW  H8   C11  N01  110.37  3.000
 SBW  C09  C11  N01  111.69  3.000
 SBW  C10  C09  C08  119.76  3.000
 SBW  C08  C09  C11  120.09  3.000
 SBW  C10  C09  C11  120.13  3.000
 SBW  H10  C08  C07  120.11  3.000
 SBW  H10  C08  C09  120.14  3.000
 SBW  C07  C08  C09  119.76  3.000
 SBW  H11  C07  C06  119.31  3.000
 SBW  H11  C07  C08  119.91  3.000
 SBW  C06  C07  C08  120.78  3.000
 SBW  H12  C06  C05  120.29  3.000
 SBW  H12  C06  C07  120.20  3.000
 SBW  C05  C06  C07  119.51  3.000
 SBW  C10  C05  O01  117.71  3.000
 SBW  O01  C05  C06  122.40  3.000
 SBW  C10  C05  C06  119.89  3.000
 SBW  H13  O01  C05  110.34  3.000
 SBW  H14  C10  C05  119.30  3.000
 SBW  H14  C10  C09  120.40  3.000
 SBW  C05  C10  C09  120.30  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
 SBW  CONST_01  C13  C14  C15  C16    0.00   0.0  0
 SBW  CONST_02  C13  C18  C17  C16    0.00   0.0  0
 SBW  CONST_03  C18  C13  C14  C15    0.00   0.0  0
 SBW  CONST_04  C18  C17  C16  C15    0.00   0.0  0
 SBW  CONST_05  C17  C18  C13  C14    0.00   0.0  0
 SBW  CONST_06  C17  C16  C15  C14    0.00   0.0  0
 SBW  CONST_07  C06  C05  C10  C09    0.00   0.0  0
 SBW  CONST_08  C06  C07  C08  C09    0.00   0.0  0
 SBW  CONST_09  C05  C10  C09  C08    0.00   0.0  0
 SBW  CONST_10  C05  C06  C07  C08    0.00   0.0  0
 SBW  CONST_11  C10  C09  C08  C07    0.00   0.0  0
 SBW  CONST_12  C10  C05  C06  C07    0.00   0.0  0
 SBW  CONST_13  C14  C15  C16  S01  180.00   0.0  0
 SBW  CONST_14  C18  C17  C16  S01  180.00   0.0  0
 SBW  CONST_15  C12  C13  C14  C15  180.00   0.0  0
 SBW  CONST_16  C12  C13  C18  C17  180.00   0.0  0
 SBW  CONST_17  C05  C10  C09  C11  180.00   0.0  0
 SBW  CONST_18  C07  C08  C09  C11  180.00   0.0  0
 SBW  CONST_19  O01  C05  C10  C09  180.00   0.0  0
 SBW  CONST_20  O01  C05  C06  C07  180.00   0.0  0
 SBW  CONST_21  H4   C14  C15  C16  180.00   0.0  0
 SBW  CONST_22  H6   C18  C17  C16  180.00   0.0  0
 SBW  CONST_23  H5   C17  C16  C15  180.00   0.0  0
 SBW  CONST_24  H3   C15  C16  C17  180.00   0.0  0
 SBW  CONST_25  H11  C07  C08  C09  180.00   0.0  0
 SBW  CONST_26  H14  C10  C09  C08  180.00   0.0  0
 SBW  CONST_27  H12  C06  C07  C08  180.00   0.0  0
 SBW  CONST_28  H10  C08  C07  C06  180.00   0.0  0
 SBW  CONST_29  C11  N01  C12  C13  180.00   0.0  0
 SBW  CONST_30  H7   N01  C12  C13    0.00   0.0  0
 SBW  CONST_31  C11  N01  C12  O02    0.00   0.0  0
 SBW  Var_01    C15  C16  S01  O04  -25.33  30.0  3
 SBW  Var_02    N01  C12  C13  C14   32.11  30.0  2
 SBW  Var_03    C10  C09  C11  N01  -50.52  30.0  2
 SBW  Var_04    C09  C11  N01  C12  141.46  30.0  1
 SBW  Var_05    H1   N02  S01  C16  -65.38  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
 SBW  plan-1  S01  0.020
 SBW  plan-1  C16  0.020
 SBW  plan-1  C15  0.020
 SBW  plan-1  C14  0.020
 SBW  plan-1  C17  0.020
 SBW  plan-1  C18  0.020
 SBW  plan-1  C13  0.020
 SBW  plan-1  C12  0.020
 SBW  plan-1  H3   0.020
 SBW  plan-1  H4   0.020
 SBW  plan-1  H5   0.020
 SBW  plan-1  H6   0.020
 SBW  plan-2  C11  0.020
 SBW  plan-2  C09  0.020
 SBW  plan-2  C08  0.020
 SBW  plan-2  C07  0.020
 SBW  plan-2  C06  0.020
 SBW  plan-2  C05  0.020
 SBW  plan-2  O01  0.020
 SBW  plan-2  C10  0.020
 SBW  plan-2  H10  0.020
 SBW  plan-2  H11  0.020
 SBW  plan-2  H12  0.020
 SBW  plan-2  H14  0.020
 SBW  plan-3  C13  0.020
 SBW  plan-3  C12  0.020
 SBW  plan-3  O02  0.020
 SBW  plan-3  N01  0.020
 SBW  plan-3  C11  0.020
 SBW  plan-3  H7   0.020

