# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 07:48:11 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(2-methylpropyl)glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)CC(=O)NO
#
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
 NGH  NGH  N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(2-methylpropyl)glycinamide  ligand  41  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_NGH
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
 NGH  C1    C  CR16   0  -0.206   0.7227   0.8375   1.6213
 NGH  C2    C  CR16   0  -0.335   0.8090   0.2769   2.8766
 NGH  C3    C  CR6    0   0.403  -0.2704  -0.4375   3.4090
 NGH  C4    C  CR16   0  -0.374  -1.4406  -0.5742   2.6626
 NGH  C5    C  CR16   0  -0.228  -1.5250  -0.0019   1.4030
 NGH  C6    C  CR6    0  -0.207  -0.4468   0.6950   0.8785
 NGH  O1    O  O2     0  -0.460  -0.0960  -0.9437   4.6343
 NGH  C7    C  CH3    0  -0.442  -1.1639  -1.6498   5.2423
 NGH  S1    S  S      0   1.375  -0.5585   1.4057  -0.7331
 NGH  O2    O  OS     0  -0.646  -1.9695   1.6469  -0.9899
 NGH  O3    O  OS     0  -0.657   0.3908   2.5076  -0.8020
 NGH  N     N  N     -1  -0.566  -0.0409   0.2911  -1.8287
 NGH  C9    C  CH2    0  -0.275  -0.8095  -0.9375  -2.0224
 NGH  C10   C  CH2    0  -0.451   1.3448   0.3034  -2.2454
 NGH  C11   C  C      0   0.527   2.3083  -0.2237  -1.1907
 NGH  N1    N  NH1    0  -0.373   3.4458   0.4894  -1.1141
 NGH  O4    O  OH1    0  -0.539   4.5036  -0.0094  -0.4155
 NGH  O5    O  O      0  -0.454   2.0580  -1.1859  -0.4921
 NGH  C12   C  CH1    0  -0.249  -1.2598  -1.1414  -3.4670
 NGH  C13   C  CH3    0  -0.655  -1.9155  -2.5136  -3.5845
 NGH  C14   C  CH3    0  -0.641  -2.1967  -0.0371  -3.9364
 NGH  H1    H  HCR6   0   0.276   1.5630   1.3989   1.2358
 NGH  H2    H  HCR6   0   0.277   1.7119   0.3919   3.4623
 NGH  H4    H  HCR6   0   0.292  -2.2979  -1.1098   3.0452
 NGH  H5    H  HCR6   0   0.285  -2.4481  -0.1000   0.8477
 NGH  H71   H  HCH3   0   0.266  -0.8126  -1.9480   6.2262
 NGH  H72   H  HCH3   0   0.235  -2.0506  -1.0225   5.3575
 NGH  H73   H  HCH3   0   0.236  -1.4326  -2.5448   4.6765
 NGH  H91   H  HCH2   0   0.260  -0.2118  -1.7870  -1.6868
 NGH  H92   H  HCH2   0   0.253  -1.6937  -0.9161  -1.3832
 NGH  H101  H  HCH2   0   0.308   1.4233  -0.3596  -3.1100
 NGH  H102  H  HCH2   0   0.294   1.6281   1.2923  -2.6024
 NGH  HN1   H  HNH1   0   0.419   3.6865   1.1936  -1.7982
 NGH  HO4   H  HOH1   0   0.479   4.5189   0.4668   0.4244
 NGH  H12   H  HCH1   0   0.227  -0.3737  -1.1381  -4.1122
 NGH  H131  H  HCH3   0   0.234  -2.2360  -2.7070  -4.6085
 NGH  H132  H  HCH3   0   0.229  -1.2291  -3.3114  -3.2950
 NGH  H133  H  HCH3   0   0.218  -2.7964  -2.5827  -2.9417
 NGH  H141  H  HCH3   0   0.213  -3.1027  -0.0079  -3.3270
 NGH  H142  H  HCH3   0   0.229  -1.7268   0.9443  -3.8804
 NGH  H143  H  HCH3   0   0.224  -2.4964  -0.2034  -4.9721

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
 NGH  C1   C2    aromatic  1.377  0.020  1.377
 NGH  C1   C6    aromatic  1.393  0.020  1.393
 NGH  C1   H1    single    0.930  0.020  1.080
 NGH  C2   C3    aromatic  1.400  0.020  1.400
 NGH  C2   H2    single    0.930  0.020  1.080
 NGH  C3   C4    aromatic  1.395  0.020  1.395
 NGH  C3   O1    single    1.337  0.020  1.337
 NGH  C4   C5    aromatic  1.386  0.020  1.386
 NGH  C4   H4    single    0.930  0.020  1.080
 NGH  C5   C6    aromatic  1.387  0.020  1.387
 NGH  C5   H5    single    0.930  0.020  1.080
 NGH  C6   S1    single    1.765  0.020  1.765
 NGH  O1   C7    single    1.417  0.020  1.417
 NGH  C7   H71   single    0.970  0.020  1.090
 NGH  C7   H72   single    0.970  0.020  1.090
 NGH  C7   H73   single    0.970  0.020  1.090
 NGH  S1   O2    double    1.454  0.020  1.454
 NGH  S1   O3    double    1.456  0.020  1.456
 NGH  S1   N     single    1.646  0.020  1.646
 NGH  N    C9    single    1.462  0.020  1.462
 NGH  N    C10   single    1.447  0.020  1.447
 NGH  C9   C12   single    1.527  0.020  1.527
 NGH  C9   H91   single    0.970  0.020  1.090
 NGH  C9   H92   single    0.970  0.020  1.090
 NGH  C10  C11   single    1.523  0.020  1.523
 NGH  C10  H101  single    0.970  0.020  1.090
 NGH  C10  H102  single    0.970  0.020  1.090
 NGH  C11  N1    single    1.345  0.020  1.345
 NGH  C11  O5    double    1.215  0.020  1.215
 NGH  N1   O4    single    1.362  0.020  1.362
 NGH  N1   HN1   single    0.890  0.020  1.040
 NGH  O4   HO4   single    0.850  0.020  0.980
 NGH  C12  C13   single    1.525  0.020  1.525
 NGH  C12  C14   single    1.522  0.020  1.522
 NGH  C12  H12   single    0.970  0.020  1.090
 NGH  C13  H131  single    0.970  0.020  1.090
 NGH  C13  H132  single    0.970  0.020  1.090
 NGH  C13  H133  single    0.970  0.020  1.090
 NGH  C14  H141  single    0.970  0.020  1.090
 NGH  C14  H142  single    0.970  0.020  1.090
 NGH  C14  H143  single    0.970  0.020  1.090

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
 NGH  H1    C1   C6    121.02  3.000
 NGH  H1    C1   C2    119.17  3.000
 NGH  C6    C1   C2    119.80  3.000
 NGH  H2    C2   C3    119.45  3.000
 NGH  H2    C2   C1    120.14  3.000
 NGH  C3    C2   C1    120.40  3.000
 NGH  O1    C3   C4    124.25  3.000
 NGH  O1    C3   C2    116.18  3.000
 NGH  C4    C3   C2    119.57  3.000
 NGH  H4    C4   C5    118.56  3.000
 NGH  H4    C4   C3    121.64  3.000
 NGH  C5    C4   C3    119.80  3.000
 NGH  H5    C5   C6    120.99  3.000
 NGH  H5    C5   C4    118.75  3.000
 NGH  C6    C5   C4    120.25  3.000
 NGH  S1    C6   C5    119.90  3.000
 NGH  S1    C6   C1    119.94  3.000
 NGH  C5    C6   C1    120.17  3.000
 NGH  C7    O1   C3    118.91  3.000
 NGH  H73   C7   H72   108.99  3.000
 NGH  H73   C7   H71   108.88  3.000
 NGH  H72   C7   H71   108.94  3.000
 NGH  H73   C7   O1    111.80  3.000
 NGH  H72   C7   O1    111.77  3.000
 NGH  H71   C7   O1    106.36  3.000
 NGH  N     S1   O3    106.01  3.000
 NGH  N     S1   O2    107.45  3.000
 NGH  O3    S1   O2    119.91  3.000
 NGH  N     S1   C6    108.37  3.000
 NGH  O3    S1   C6    107.86  3.000
 NGH  O2    S1   C6    106.83  3.000
 NGH  C10   N    C9    118.19  3.000
 NGH  C10   N    S1    119.14  3.000
 NGH  C9    N    S1    119.46  3.000
 NGH  H92   C9   H91   106.19  3.000
 NGH  H92   C9   C12   108.54  3.000
 NGH  H91   C9   C12   110.39  3.000
 NGH  H92   C9   N     109.38  3.000
 NGH  H91   C9   N     108.99  3.000
 NGH  C12   C9   N     113.12  3.000
 NGH  H102  C10  H101  105.85  3.000
 NGH  H102  C10  C11   112.14  3.000
 NGH  H101  C10  C11   107.01  3.000
 NGH  H102  C10  N     110.57  3.000
 NGH  H101  C10  N     106.95  3.000
 NGH  C11   C10  N     113.80  3.000
 NGH  O5    C11  N1    124.15  3.000
 NGH  O5    C11  C10   122.82  3.000
 NGH  N1    C11  C10   113.02  3.000
 NGH  HN1   N1   O4    114.66  3.000
 NGH  HN1   N1   C11   122.16  3.000
 NGH  O4    N1   C11   119.46  3.000
 NGH  HO4   O4   N1    106.13  3.000
 NGH  H12   C12  C14   108.29  3.000
 NGH  H12   C12  C13   107.75  3.000
 NGH  C14   C12  C13   111.36  3.000
 NGH  H12   C12  C9    108.55  3.000
 NGH  C14   C12  C9    112.11  3.000
 NGH  C13   C12  C9    108.65  3.000
 NGH  H133  C13  H132  107.74  3.000
 NGH  H133  C13  H131  107.72  3.000
 NGH  H132  C13  H131  107.71  3.000
 NGH  H133  C13  C12   110.99  3.000
 NGH  H132  C13  C12   111.52  3.000
 NGH  H131  C13  C12   110.99  3.000
 NGH  H143  C14  H142  107.73  3.000
 NGH  H143  C14  H141  107.80  3.000
 NGH  H142  C14  H141  107.76  3.000
 NGH  H143  C14  C12   110.57  3.000
 NGH  H142  C14  C12   111.85  3.000
 NGH  H141  C14  C12   110.97  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
 NGH  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 NGH  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 NGH  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 NGH  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 NGH  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 NGH  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 NGH  CONST_07  O1    C3   C2   C1    180.00   0.0  0
 NGH  CONST_08  S1    C6   C1   C2    180.00   0.0  0
 NGH  CONST_09  S1    C6   C5   C4    180.00   0.0  0
 NGH  CONST_10  O1    C3   C4   C5    180.00   0.0  0
 NGH  CONST_11  H5    C5   C6   C1    180.00   0.0  0
 NGH  CONST_12  H4    C4   C3   C2    180.00   0.0  0
 NGH  CONST_13  H1    C1   C2   C3    180.00   0.0  0
 NGH  CONST_14  H2    C2   C3   C4    180.00   0.0  0
 NGH  CONST_15  O4    N1   C11  C10   180.00   0.0  0
 NGH  CONST_16  O5    C11  N1   O4      0.00   0.0  0
 NGH  CONST_17  HN1   N1   C11  C10     0.00   0.0  0
 NGH  Var_01    O2    S1   C6   C1   -154.30  30.0  2
 NGH  Var_02    H71   C7   O1   C3   -178.83  30.0  3
 NGH  Var_03    C13   C12  C9   N     173.95  30.0  3
 NGH  Var_04    N1    C11  C10  N    -139.50  30.0  3
 NGH  Var_05    H131  C13  C12  C9   -178.95  30.0  3
 NGH  Var_06    H141  C14  C12  C9    -60.84  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 NGH  chir_01  N  S1  C9  C10  positiv

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
 NGH  plan-1  C1   0.020
 NGH  plan-1  C2   0.020
 NGH  plan-1  C3   0.020
 NGH  plan-1  C4   0.020
 NGH  plan-1  C5   0.020
 NGH  plan-1  C6   0.020
 NGH  plan-1  O1   0.020
 NGH  plan-1  S1   0.020
 NGH  plan-1  H1   0.020
 NGH  plan-1  H2   0.020
 NGH  plan-1  H4   0.020
 NGH  plan-1  H5   0.020
 NGH  plan-2  C10  0.020
 NGH  plan-2  C11  0.020
 NGH  plan-2  N1   0.020
 NGH  plan-2  O4   0.020
 NGH  plan-2  O5   0.020
 NGH  plan-2  HN1  0.020

