# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 21:28:09 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 2-phenyl-N-(4-sulfamoylbenzyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1
#
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
 1GD  1GD  2-phenyl-N-(4-sulfamoylbenzyl)acetamide  ligand  37  21  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1GD
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
 1GD  C13  C  CH2   0  -0.675   3.7777   1.6697  -0.5139
 1GD  C15  C  CR16  0  -0.294   3.9593  -0.7299  -1.2315
 1GD  C17  C  CR16  0  -0.269   5.5238  -2.2469  -0.2109
 1GD  C20  C  CR16  0  -0.285  -2.1270   1.5721   0.6440
 1GD  C21  C  CR16  0  -0.203  -3.0838   0.5829   0.5160
 1GD  N1   N  NC2   0  -0.886  -4.7076  -1.4939  -1.3615
 1GD  O3   O  OS    0  -0.668  -4.8689  -1.8442   1.0893
 1GD  O4   O  OS    0  -0.653  -3.2111  -3.2373  -0.1587
 1GD  C5   C  CR6   0  -0.223  -2.6865  -0.6964   0.1438
 1GD  C6   C  CR16  0  -0.217  -1.3544  -0.9882  -0.0986
 1GD  C7   C  CR16  0  -0.278  -0.4059   0.0157   0.0369
 1GD  C8   C  CR6   0   0.105  -0.7788   1.2994   0.4137
 1GD  C9   C  CH2   0  -0.336   0.2312   2.4015   0.6160
 1GD  N10  N  NH1   0  -0.631   1.4583   2.2151  -0.1105
 1GD  C11  C  C     0   0.554   2.6057   1.7859   0.4460
 1GD  O12  O  O     0  -0.478   2.7169   1.5081   1.6289
 1GD  C14  C  CR6   0   0.137   4.4079   0.3085  -0.4193
 1GD  C16  C  CR16  0  -0.241   4.5123  -1.9996  -1.1296
 1GD  C18  C  CR16  0  -0.242   5.9777  -1.2164   0.6025
 1GD  C19  C  CR16  0  -0.301   5.4202   0.0510   0.5005
 1GD  H1   H  HCH2  0   0.275   3.4705   1.8771  -1.5404
 1GD  H2   H  HCH2  0   0.295   4.5007   2.4421  -0.2395
 1GD  H3   H  HCR6  0   0.250   3.1754  -0.5458  -1.9574
 1GD  H4   H  HCR6  0   0.255   5.9596  -3.2345  -0.1333
 1GD  H5   H  HCR6  0   0.268  -2.4338   2.5710   0.9288
 1GD  H6   H  HCR6  0   0.285  -4.1250   0.8131   0.6986
 1GD  H7   H  HNC2  0   0.415  -4.1717  -1.6635  -2.2069
 1GD  H8   H  HNC2  0   0.419  -5.6176  -1.9411  -1.4293
 1GD  H9   H  HCR6  0   0.283  -1.0453  -1.9821  -0.3902
 1GD  H10  H  HCR6  0   0.254   0.6312  -0.2190  -0.1619
 1GD  H11  H  HCH2  0   0.277  -0.2105   3.3555   0.3233
 1GD  H12  H  HCH2  0   0.280   0.4651   2.4808   1.6786
 1GD  H13  H  HNH1  0   0.408   1.4439   2.4104  -1.0983
 1GD  H14  H  HCR6  0   0.256   4.1551  -2.7943  -1.7720
 1GD  H15  H  HCR6  0   0.255   6.7697  -1.3976   1.3179
 1GD  H16  H  HCR6  0   0.249   5.7833   0.8492   1.1357
 1GD  S02  S  S     0   1.360  -3.9067  -1.9673   0.0036

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
 1GD  O12  C11  double    1.220  0.020  1.220
 1GD  C18  C19  aromatic  1.388  0.020  1.388
 1GD  C18  C17  aromatic  1.389  0.020  1.389
 1GD  C19  C14  aromatic  1.392  0.020  1.392
 1GD  C11  C13  single    1.519  0.020  1.519
 1GD  C11  N10  single    1.346  0.020  1.346
 1GD  C17  C16  aromatic  1.389  0.020  1.389
 1GD  C14  C13  single    1.503  0.020  1.503
 1GD  C14  C15  aromatic  1.393  0.020  1.393
 1GD  C9   N10  single    1.438  0.020  1.438
 1GD  C9   C8   single    1.509  0.020  1.509
 1GD  C16  C15  aromatic  1.389  0.020  1.389
 1GD  C8   C7   aromatic  1.389  0.020  1.389
 1GD  C8   C20  aromatic  1.395  0.020  1.395
 1GD  C7   C6   aromatic  1.388  0.020  1.388
 1GD  C20  C21  aromatic  1.382  0.020  1.382
 1GD  C6   C5   aromatic  1.385  0.020  1.385
 1GD  C21  C5   aromatic  1.390  0.020  1.390
 1GD  C5   S02  single    1.767  0.020  1.767
 1GD  N1   S02  single    1.652  0.020  1.652
 1GD  O4   S02  double    1.457  0.020  1.457
 1GD  S02  O3   double    1.456  0.020  1.456
 1GD  C13  H1   single    0.970  0.020  1.090
 1GD  C13  H2   single    0.970  0.020  1.090
 1GD  C15  H3   single    0.930  0.020  1.080
 1GD  C17  H4   single    0.930  0.020  1.080
 1GD  C20  H5   single    0.930  0.020  1.080
 1GD  C21  H6   single    0.930  0.020  1.080
 1GD  N1   H7   single    0.890  0.020  1.040
 1GD  N1   H8   single    0.890  0.020  1.040
 1GD  C6   H9   single    0.930  0.020  1.080
 1GD  C7   H10  single    0.930  0.020  1.080
 1GD  C9   H11  single    0.970  0.020  1.090
 1GD  C9   H12  single    0.970  0.020  1.090
 1GD  N10  H13  single    0.860  0.020  1.020
 1GD  C16  H14  single    0.930  0.020  1.080
 1GD  C18  H15  single    0.930  0.020  1.080
 1GD  C19  H16  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
 1GD  H2   C13  H1   106.74  3.000
 1GD  H2   C13  C14  110.29  3.000
 1GD  H1   C13  C14  110.45  3.000
 1GD  H2   C13  C11  107.31  3.000
 1GD  H1   C13  C11  111.26  3.000
 1GD  C14  C13  C11  110.67  3.000
 1GD  H3   C15  C16  119.50  3.000
 1GD  H3   C15  C14  119.79  3.000
 1GD  C16  C15  C14  120.71  3.000
 1GD  H4   C17  C18  120.23  3.000
 1GD  H4   C17  C16  120.21  3.000
 1GD  C18  C17  C16  119.56  3.000
 1GD  H5   C20  C8   119.84  3.000
 1GD  H5   C20  C21  119.23  3.000
 1GD  C8   C20  C21  120.93  3.000
 1GD  H6   C21  C5   121.07  3.000
 1GD  H6   C21  C20  119.88  3.000
 1GD  C5   C21  C20  119.05  3.000
 1GD  H8   N1   H7   110.10  3.000
 1GD  H8   N1   S02  111.30  3.000
 1GD  H7   N1   S02  112.60  3.000
 1GD  C6   C5   S02  119.91  3.000
 1GD  S02  C5   C21  119.05  3.000
 1GD  C6   C5   C21  121.03  3.000
 1GD  H9   C6   C7   119.74  3.000
 1GD  H9   C6   C5   121.06  3.000
 1GD  C7   C6   C5   119.20  3.000
 1GD  H10  C7   C8   120.52  3.000
 1GD  H10  C7   C6   118.71  3.000
 1GD  C8   C7   C6   120.77  3.000
 1GD  C9   C8   C7   122.13  3.000
 1GD  C7   C8   C20  119.01  3.000
 1GD  C9   C8   C20  118.83  3.000
 1GD  H12  C9   H11  106.53  3.000
 1GD  H12  C9   N10  108.57  3.000
 1GD  H11  C9   N10  108.85  3.000
 1GD  H12  C9   C8   109.10  3.000
 1GD  H11  C9   C8   109.37  3.000
 1GD  N10  C9   C8   114.13  3.000
 1GD  H13  N10  C11  118.67  3.000
 1GD  H13  N10  C9   117.27  3.000
 1GD  C11  N10  C9   124.06  3.000
 1GD  O12  C11  N10  123.45  3.000
 1GD  N10  C11  C13  114.89  3.000
 1GD  O12  C11  C13  121.66  3.000
 1GD  C19  C14  C15  118.80  3.000
 1GD  C15  C14  C13  120.24  3.000
 1GD  C19  C14  C13  120.94  3.000
 1GD  H14  C16  C17  120.15  3.000
 1GD  H14  C16  C15  119.75  3.000
 1GD  C17  C16  C15  120.09  3.000
 1GD  H15  C18  C19  119.68  3.000
 1GD  H15  C18  C17  120.12  3.000
 1GD  C19  C18  C17  120.19  3.000
 1GD  H16  C19  C18  119.68  3.000
 1GD  H16  C19  C14  119.68  3.000
 1GD  C18  C19  C14  120.63  3.000
 1GD  C5   S02  O4   107.82  3.000
 1GD  O4   S02  O3   118.18  3.000
 1GD  C5   S02  O3   109.65  3.000
 1GD  O3   S02  N1   105.76  3.000
 1GD  O4   S02  N1   112.90  3.000
 1GD  C5   S02  N1   101.20  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
 1GD  CONST_01  C18  C19  C14  C15     0.00   0.0  0
 1GD  CONST_02  C18  C17  C16  C15     0.00   0.0  0
 1GD  CONST_03  C14  C19  C18  C17     0.00   0.0  0
 1GD  CONST_04  C14  C15  C16  C17     0.00   0.0  0
 1GD  CONST_05  C6   C7   C8   C20     0.00   0.0  0
 1GD  CONST_06  C6   C5   C21  C20     0.00   0.0  0
 1GD  CONST_07  C7   C8   C20  C21     0.00   0.0  0
 1GD  CONST_08  C7   C6   C5   C21     0.00   0.0  0
 1GD  CONST_09  C8   C7   C6   C5      0.00   0.0  0
 1GD  CONST_10  C8   C20  C21  C5      0.00   0.0  0
 1GD  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 1GD  CONST_12  C19  C14  C15  C16     0.00   0.0  0
 1GD  CONST_13  C18  C19  C14  C13   180.00   0.0  0
 1GD  CONST_14  C16  C15  C14  C13   180.00   0.0  0
 1GD  CONST_15  S02  C5   C21  C20   180.00   0.0  0
 1GD  CONST_16  C9   C8   C20  C21   180.00   0.0  0
 1GD  CONST_17  C7   C6   C5   S02   180.00   0.0  0
 1GD  CONST_18  C9   C8   C7   C6    180.00   0.0  0
 1GD  CONST_19  H16  C19  C14  C15   180.00   0.0  0
 1GD  CONST_20  H4   C17  C16  C15   180.00   0.0  0
 1GD  CONST_21  H3   C15  C16  C17   180.00   0.0  0
 1GD  CONST_22  H10  C7   C8   C20   180.00   0.0  0
 1GD  CONST_23  H9   C6   C5   C21   180.00   0.0  0
 1GD  CONST_24  H5   C20  C21  C5    180.00   0.0  0
 1GD  CONST_25  H6   C21  C5   C6    180.00   0.0  0
 1GD  CONST_26  H15  C18  C19  C14   180.00   0.0  0
 1GD  CONST_27  H14  C16  C15  C14   180.00   0.0  0
 1GD  CONST_28  C9   N10  C11  C13   180.00   0.0  0
 1GD  CONST_29  O12  C11  N10  C9      0.00   0.0  0
 1GD  CONST_30  H13  N10  C11  C13     0.00   0.0  0
 1GD  Var_01    C11  C13  C14  C15    89.95  30.0  2
 1GD  Var_02    N10  C9   C8   C20  -157.09  30.0  2
 1GD  Var_03    N1   S02  C5   C21    71.27  30.0  2
 1GD  Var_04    C11  N10  C9   C8   -102.55  30.0  3
 1GD  Var_05    C14  C13  C11  N10  -128.12  30.0  3
 1GD  Var_06    H7   N1   S02  C5     73.78  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
 1GD  plan-1  C20  0.020
 1GD  plan-1  C21  0.020
 1GD  plan-1  C5   0.020
 1GD  plan-1  C6   0.020
 1GD  plan-1  C7   0.020
 1GD  plan-1  C8   0.020
 1GD  plan-1  C9   0.020
 1GD  plan-1  H5   0.020
 1GD  plan-1  H6   0.020
 1GD  plan-1  H9   0.020
 1GD  plan-1  H10  0.020
 1GD  plan-1  S02  0.020
 1GD  plan-2  C13  0.020
 1GD  plan-2  C15  0.020
 1GD  plan-2  C17  0.020
 1GD  plan-2  C14  0.020
 1GD  plan-2  C16  0.020
 1GD  plan-2  C18  0.020
 1GD  plan-2  C19  0.020
 1GD  plan-2  H3   0.020
 1GD  plan-2  H4   0.020
 1GD  plan-2  H14  0.020
 1GD  plan-2  H15  0.020
 1GD  plan-2  H16  0.020
 1GD  plan-3  C13  0.020
 1GD  plan-3  C9   0.020
 1GD  plan-3  N10  0.020
 1GD  plan-3  C11  0.020
 1GD  plan-3  O12  0.020
 1GD  plan-3  H13  0.020

