# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 00:02:01 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: N-{4-[(1S)-1,2-dihydroxyethyl]benzyl}-N-methyl-4-(phenylsulfamoyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1ccc(cc1)[C@H](O)CO)C(=O)c2ccc(cc2)[S](=O)(=O)Nc3ccccc3
#
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
 35H  35H  N-{4-[(1S)-1,2-dihydroxyethyl]benzyl}-N-methyl-4-(phenylsulfamoyl)benzamide  ligand  55  31  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_35H
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
 35H  C1   C  CR6   0   0.113  -3.8626  -1.6237  -0.2873
 35H  C2   C  CR16  0  -0.283  -3.7709  -0.8940   0.8976
 35H  C3   C  CR16  0  -0.292  -5.0445  -1.5567  -1.0130
 35H  C4   C  CR16  0  -0.276  -4.8334  -0.1190   1.3288
 35H  C5   C  CR16  0  -0.305  -6.1143  -0.7830  -0.5760
 35H  C6   C  CR6   0   0.070  -6.0182  -0.0467   0.5967
 35H  C7   C  CH1   0  -0.046  -7.1395   0.8480   1.0824
 35H  C8   C  CH2   0  -0.173  -6.8039   2.2936   0.7355
 35H  O9   O  OH1   0  -0.666  -7.7856   3.1395   1.2805
 35H  C11  C  CH2   0  -0.408  -2.7114  -2.4705  -0.7680
 35H  C15  C  CR6   0  -0.053   0.7615  -0.9685  -0.6366
 35H  C17  C  CR16  0  -0.207   2.4879   0.6443  -0.1803
 35H  C18  C  CR6   0  -0.201   3.1892   0.1738  -1.2835
 35H  C19  C  CR16  0  -0.258   1.2803   0.0537   0.1507
 35H  C21  C  CR16  0  -0.238   1.4728  -1.4229  -1.7427
 35H  C27  C  CR16  0  -0.250   5.4878   0.1744   3.4657
 35H  C30  C  CR16  0  -0.247   6.1479   1.2064   1.3907
 35H  C31  C  CR16  0  -0.267   5.1907  -1.0060   1.3913
 35H  S22  S  S     0   1.357   4.7780   0.8631  -1.6528
 35H  O24  O  OS    0  -0.637   4.7852   2.2375  -1.1895
 35H  N23  N  NC1   0  -0.802   5.8640   0.0227  -0.7129
 35H  C26  C  CR6   0   0.258   5.7281   0.0749   0.7001
 35H  C29  C  CR16  0  -0.254   5.0832  -0.9589   2.7734
 35H  C28  C  CR16  0  -0.258   6.0164   1.2548   2.7707
 35H  C20  C  CR16  0  -0.226   2.6980  -0.8629  -2.0646
 35H  C13  C  C     0   0.529  -0.5022  -1.6467  -0.2003
 35H  O16  O  O     0  -0.488  -0.5409  -2.1497   0.9152
 35H  N12  N  NT    0  -0.431  -1.5227  -1.6885  -1.0739
 35H  C14  C  CH3   0  -0.532  -1.5986  -0.9156  -2.2981
 35H  O10  O  OH1   0  -0.657  -8.4040   0.4613   0.6075
 35H  H1   H  HCR6  0   0.254  -2.8696  -0.9385   1.4962
 35H  H2   H  HCR6  0   0.254  -5.1370  -2.1198  -1.9345
 35H  H3   H  HCR6  0   0.250  -4.7427   0.4357   2.2561
 35H  H4   H  HCR6  0   0.244  -7.0207  -0.7676  -1.1676
 35H  H5   H  HCH1  0   0.246  -7.1910   0.7641   2.1739
 35H  H6   H  HCH2  0   0.212  -5.8044   2.5196   1.1271
 35H  H7   H  HCH2  0   0.201  -6.7416   2.3873  -0.3597
 35H  H8   H  HOH1  0   0.457  -7.5672   4.0441   1.0390
 35H  H9   H  HCH2  0   0.280  -2.4547  -3.2245  -0.0259
 35H  H10  H  HCH2  0   0.273  -3.0024  -3.0006  -1.6781
 35H  H11  H  HCR6  0   0.289   2.8704   1.4587   0.4191
 35H  H12  H  HCR6  0   0.277   0.7370   0.4053   1.0178
 35H  H13  H  HCR6  0   0.281   1.0787  -2.2232  -2.3555
 35H  H15  H  HCR6  0   0.267   6.5865   2.0366   0.8553
 35H  H16  H  HCR6  0   0.267   4.8571  -1.8826   0.8498
 35H  H17  H  HNC1  0   0.421   6.0257  -0.9089  -1.0835
 35H  H18  H  HCR6  0   0.263   4.6718  -1.8064   3.3053
 35H  H19  H  HCR6  0   0.263   6.3435   2.1365   3.3058
 35H  H20  H  HCR6  0   0.289   3.2497  -1.2303  -2.9189
 35H  H21  H  HCH3  0   0.251  -1.5073  -1.5567  -3.1764
 35H  H22  H  HCH3  0   0.259  -2.5643  -0.4107  -2.3441
 35H  H23  H  HCH3  0   0.267  -0.8311  -0.1498  -2.3400
 35H  H24  H  HOH1  0   0.450  -8.5402   0.8171  -0.2768
 35H  H14  H  HCR6  0   0.261   5.3967   0.2142   4.5431
 35H  O25  O  OS    0  -0.646   5.1227   0.5438  -3.0258

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
 35H  C29  C31  aromatic  1.387  0.020  1.387
 35H  C29  C27  aromatic  1.388  0.020  1.388
 35H  C31  C26  aromatic  1.391  0.020  1.391
 35H  C27  C28  aromatic  1.389  0.020  1.389
 35H  O16  C13  double    1.224  0.020  1.224
 35H  C21  C20  aromatic  1.385  0.020  1.385
 35H  C21  C15  aromatic  1.391  0.020  1.391
 35H  C26  N23  single    1.421  0.020  1.421
 35H  C26  C30  aromatic  1.390  0.020  1.390
 35H  C20  C18  aromatic  1.388  0.020  1.388
 35H  C28  C30  aromatic  1.387  0.020  1.387
 35H  N23  S22  single    1.664  0.020  1.664
 35H  C13  C15  single    1.499  0.020  1.499
 35H  C13  N12  single    1.344  0.020  1.344
 35H  C14  N12  single    1.450  0.020  1.450
 35H  C15  C19  aromatic  1.391  0.020  1.391
 35H  N12  C11  single    1.455  0.020  1.455
 35H  C18  S22  single    1.771  0.020  1.771
 35H  C18  C17  aromatic  1.389  0.020  1.389
 35H  O24  S22  double    1.450  0.020  1.450
 35H  S22  O25  double    1.451  0.020  1.451
 35H  C11  C1   single    1.508  0.020  1.508
 35H  C19  C17  aromatic  1.384  0.020  1.384
 35H  C1   C3   aromatic  1.389  0.020  1.389
 35H  C1   C2   aromatic  1.395  0.020  1.395
 35H  C3   C5   aromatic  1.391  0.020  1.391
 35H  C2   C4   aromatic  1.384  0.020  1.384
 35H  C5   C6   aromatic  1.388  0.020  1.388
 35H  C4   C6   aromatic  1.395  0.020  1.395
 35H  C6   C7   single    1.514  0.020  1.514
 35H  C7   O10  single    1.405  0.020  1.405
 35H  C7   C8   single    1.524  0.020  1.524
 35H  C8   O9   single    1.406  0.020  1.406
 35H  C2   H1   single    0.930  0.020  1.080
 35H  C3   H2   single    0.930  0.020  1.080
 35H  C4   H3   single    0.930  0.020  1.080
 35H  C5   H4   single    0.930  0.020  1.080
 35H  C7   H5   single    0.970  0.020  1.090
 35H  C8   H6   single    0.970  0.020  1.090
 35H  C8   H7   single    0.970  0.020  1.090
 35H  O9   H8   single    0.850  0.020  0.980
 35H  C11  H9   single    0.970  0.020  1.090
 35H  C11  H10  single    0.970  0.020  1.090
 35H  C17  H11  single    0.930  0.020  1.080
 35H  C19  H12  single    0.930  0.020  1.080
 35H  C21  H13  single    0.930  0.020  1.080
 35H  C27  H14  single    0.930  0.020  1.080
 35H  C30  H15  single    0.930  0.020  1.080
 35H  C31  H16  single    0.930  0.020  1.080
 35H  N23  H17  single    0.890  0.020  1.040
 35H  C29  H18  single    0.930  0.020  1.080
 35H  C28  H19  single    0.930  0.020  1.080
 35H  C20  H20  single    0.930  0.020  1.080
 35H  C14  H21  single    0.970  0.020  1.090
 35H  C14  H22  single    0.970  0.020  1.090
 35H  C14  H23  single    0.970  0.020  1.090
 35H  O10  H24  single    0.850  0.020  0.980

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
 35H  C11  C1   C3   120.68  3.000
 35H  C3   C1   C2   118.35  3.000
 35H  C11  C1   C2   120.97  3.000
 35H  H1   C2   C4   119.32  3.000
 35H  H1   C2   C1   120.19  3.000
 35H  C4   C2   C1   120.48  3.000
 35H  H2   C3   C5   119.37  3.000
 35H  H2   C3   C1   119.47  3.000
 35H  C5   C3   C1   121.16  3.000
 35H  H3   C4   C6   119.57  3.000
 35H  H3   C4   C2   119.25  3.000
 35H  C6   C4   C2   121.18  3.000
 35H  H4   C5   C6   120.81  3.000
 35H  H4   C5   C3   118.71  3.000
 35H  C6   C5   C3   120.48  3.000
 35H  C7   C6   C5   122.21  3.000
 35H  C7   C6   C4   119.43  3.000
 35H  C5   C6   C4   118.35  3.000
 35H  H5   C7   O10  105.86  3.000
 35H  H5   C7   C8   108.04  3.000
 35H  O10  C7   C8   112.48  3.000
 35H  H5   C7   C6   107.99  3.000
 35H  C8   C7   C6   108.92  3.000
 35H  O10  C7   C6   113.29  3.000
 35H  H7   C8   H6   106.62  3.000
 35H  H7   C8   O9   111.96  3.000
 35H  H6   C8   O9   111.96  3.000
 35H  H7   C8   C7   108.64  3.000
 35H  H6   C8   C7   108.35  3.000
 35H  O9   C8   C7   109.19  3.000
 35H  H8   O9   C8   108.07  3.000
 35H  H10  C11  H9   107.13  3.000
 35H  H10  C11  N12  107.65  3.000
 35H  H9   C11  N12  108.83  3.000
 35H  H10  C11  C1   109.56  3.000
 35H  H9   C11  C1   110.59  3.000
 35H  N12  C11  C1   112.88  3.000
 35H  C13  C15  C21  120.97  3.000
 35H  C13  C15  C19  118.83  3.000
 35H  C21  C15  C19  119.96  3.000
 35H  H11  C17  C19  119.83  3.000
 35H  H11  C17  C18  121.12  3.000
 35H  C19  C17  C18  119.06  3.000
 35H  C20  C18  S22  119.40  3.000
 35H  S22  C18  C17  119.12  3.000
 35H  C20  C18  C17  121.41  3.000
 35H  H12  C19  C17  119.41  3.000
 35H  H12  C19  C15  120.35  3.000
 35H  C17  C19  C15  120.24  3.000
 35H  H13  C21  C20  119.31  3.000
 35H  H13  C21  C15  120.36  3.000
 35H  C20  C21  C15  120.33  3.000
 35H  H14  C27  C28  120.11  3.000
 35H  H14  C27  C29  120.13  3.000
 35H  C28  C27  C29  119.75  3.000
 35H  H15  C30  C28  120.30  3.000
 35H  H15  C30  C26  120.10  3.000
 35H  C28  C30  C26  119.59  3.000
 35H  H16  C31  C29  120.12  3.000
 35H  H16  C31  C26  119.96  3.000
 35H  C29  C31  C26  119.92  3.000
 35H  N23  S22  O24  107.16  3.000
 35H  O24  S22  O25  120.63  3.000
 35H  N23  S22  O25  105.56  3.000
 35H  O25  S22  C18  108.95  3.000
 35H  O24  S22  C18  107.86  3.000
 35H  N23  S22  C18  105.73  3.000
 35H  H17  N23  C26  114.33  3.000
 35H  H17  N23  S22  111.17  3.000
 35H  C26  N23  S22  118.74  3.000
 35H  N23  C26  C31  120.18  3.000
 35H  N23  C26  C30  119.67  3.000
 35H  C31  C26  C30  120.14  3.000
 35H  H18  C29  C31  119.53  3.000
 35H  H18  C29  C27  120.34  3.000
 35H  C31  C29  C27  120.13  3.000
 35H  H19  C28  C30  119.45  3.000
 35H  H19  C28  C27  120.09  3.000
 35H  C30  C28  C27  120.45  3.000
 35H  H20  C20  C21  119.84  3.000
 35H  H20  C20  C18  121.19  3.000
 35H  C21  C20  C18  118.97  3.000
 35H  N12  C13  O16  123.74  3.000
 35H  N12  C13  C15  117.71  3.000
 35H  O16  C13  C15  118.53  3.000
 35H  C14  N12  C13  124.89  3.000
 35H  C14  N12  C11  114.90  3.000
 35H  C13  N12  C11  120.02  3.000
 35H  H23  C14  H22  107.33  3.000
 35H  H23  C14  H21  108.93  3.000
 35H  H22  C14  H21  108.19  3.000
 35H  H23  C14  N12  111.83  3.000
 35H  H22  C14  N12  109.20  3.000
 35H  H21  C14  N12  111.23  3.000
 35H  H24  O10  C7   109.63  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
 35H  CONST_01  C6   C5   C3   C1     0.00   0.0  0
 35H  CONST_02  C6   C4   C2   C1     0.00   0.0  0
 35H  CONST_03  C5   C3   C1   C2     0.00   0.0  0
 35H  CONST_04  C5   C6   C4   C2     0.00   0.0  0
 35H  CONST_05  C4   C2   C1   C3     0.00   0.0  0
 35H  CONST_06  C4   C6   C5   C3     0.00   0.0  0
 35H  CONST_07  C18  C20  C21  C15    0.00   0.0  0
 35H  CONST_08  C18  C17  C19  C15    0.00   0.0  0
 35H  CONST_09  C21  C20  C18  C17    0.00   0.0  0
 35H  CONST_10  C21  C15  C19  C17    0.00   0.0  0
 35H  CONST_11  C20  C21  C15  C19    0.00   0.0  0
 35H  CONST_12  C20  C18  C17  C19    0.00   0.0  0
 35H  CONST_13  C26  C31  C29  C27    0.00   0.0  0
 35H  CONST_14  C26  C30  C28  C27    0.00   0.0  0
 35H  CONST_15  C29  C31  C26  C30    0.00   0.0  0
 35H  CONST_16  C29  C27  C28  C30    0.00   0.0  0
 35H  CONST_17  C28  C27  C29  C31    0.00   0.0  0
 35H  CONST_18  C28  C30  C26  C31    0.00   0.0  0
 35H  CONST_19  C7   C6   C4   C2   180.00   0.0  0
 35H  CONST_20  C7   C6   C5   C3   180.00   0.0  0
 35H  CONST_21  C11  C1   C2   C4   180.00   0.0  0
 35H  CONST_22  C11  C1   C3   C5   180.00   0.0  0
 35H  CONST_23  C13  C15  C19  C17  180.00   0.0  0
 35H  CONST_24  S22  C18  C17  C19  180.00   0.0  0
 35H  CONST_25  S22  C18  C20  C21  180.00   0.0  0
 35H  CONST_26  C29  C31  C26  N23  180.00   0.0  0
 35H  CONST_27  C28  C30  C26  N23  180.00   0.0  0
 35H  CONST_28  C13  C15  C21  C20  180.00   0.0  0
 35H  CONST_29  H4   C5   C3   C1   180.00   0.0  0
 35H  CONST_30  H3   C4   C2   C1   180.00   0.0  0
 35H  CONST_31  H2   C3   C1   C2   180.00   0.0  0
 35H  CONST_32  H1   C2   C1   C3   180.00   0.0  0
 35H  CONST_33  H20  C20  C21  C15  180.00   0.0  0
 35H  CONST_34  H11  C17  C19  C15  180.00   0.0  0
 35H  CONST_35  H13  C21  C20  C18  180.00   0.0  0
 35H  CONST_36  H12  C19  C17  C18  180.00   0.0  0
 35H  CONST_37  H16  C31  C29  C27  180.00   0.0  0
 35H  CONST_38  H15  C30  C28  C27  180.00   0.0  0
 35H  CONST_39  H14  C27  C28  C30  180.00   0.0  0
 35H  CONST_40  H18  C29  C31  C26  180.00   0.0  0
 35H  CONST_41  H19  C28  C30  C26  180.00   0.0  0
 35H  CONST_45  C15  C13  N12  C11  180.00   0.0  0
 35H  CONST_46  C14  N12  C13  C15    0.00   0.0  0
 35H  CONST_47  O16  C13  N12  C11    0.00   0.0  0
 35H  CONST_48  C14  N12  C13  O16  180.00   0.0  0
 35H  Var_01    N12  C11  C1   C2   -63.18  30.0  2
 35H  Var_02    N23  S22  C18  C17   84.54  30.0  2
 35H  Var_03    C26  N23  S22  C18  -60.98  30.0  1
 35H  Var_04    O16  C13  C15  C19  -55.82  30.0  2
 35H  Var_05    C13  N12  C11  C1   101.60  30.0  1
 35H  Var_06    H21  C14  N12  C11  -74.17  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
 35H  chir_01  C7  C6  O10  C8  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
 35H  plan-1  C1   0.020
 35H  plan-1  C2   0.020
 35H  plan-1  C3   0.020
 35H  plan-1  C4   0.020
 35H  plan-1  C5   0.020
 35H  plan-1  C6   0.020
 35H  plan-1  C7   0.020
 35H  plan-1  C11  0.020
 35H  plan-1  H1   0.020
 35H  plan-1  H2   0.020
 35H  plan-1  H3   0.020
 35H  plan-1  H4   0.020
 35H  plan-2  C15  0.020
 35H  plan-2  C17  0.020
 35H  plan-2  C18  0.020
 35H  plan-2  C19  0.020
 35H  plan-2  C21  0.020
 35H  plan-2  S22  0.020
 35H  plan-2  C20  0.020
 35H  plan-2  C13  0.020
 35H  plan-2  H11  0.020
 35H  plan-2  H12  0.020
 35H  plan-2  H13  0.020
 35H  plan-2  H20  0.020
 35H  plan-3  C27  0.020
 35H  plan-3  C30  0.020
 35H  plan-3  C31  0.020
 35H  plan-3  N23  0.020
 35H  plan-3  C26  0.020
 35H  plan-3  C29  0.020
 35H  plan-3  C28  0.020
 35H  plan-3  H15  0.020
 35H  plan-3  H16  0.020
 35H  plan-3  H18  0.020
 35H  plan-3  H19  0.020
 35H  plan-3  H14  0.020
 35H  plan-4  C11  0.020
 35H  plan-4  C15  0.020
 35H  plan-4  C13  0.020
 35H  plan-4  O16  0.020
 35H  plan-4  N12  0.020
 35H  plan-4  C14  0.020
 35H  plan-5  S22  0.020
 35H  plan-5  N23  0.020
 35H  plan-5  C26  0.020
 35H  plan-5  H17  0.020

