# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 02:58:44 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 4-[3-(phenylsulfonylamino)prop-1-ynyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2
#
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
 GHK  GHK  4-[3-(phenylsulfonylamino)prop-1-ynyl]benzenesulfonamide  ligand  37  23  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_GHK
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
 GHK  C4   C  CR6   0  -0.108   1.9774   0.1456  -0.2814
 GHK  C14  C  CR16  0  -0.243  -6.1058  -1.7464  -1.3594
 GHK  C5   C  CR16  0  -0.271   2.4871  -0.5430   0.8221
 GHK  C6   C  CR16  0  -0.226   3.8536  -0.6817   0.9885
 GHK  C11  C  CR16  0  -0.233  -5.4173  -0.8836   1.1989
 GHK  C7   C  CSP   0   0.215   0.5700   0.2777  -0.4581
 GHK  C8   C  CSP   0   0.051  -0.6185   0.3845  -0.6126
 GHK  C9   C  CH2   0  -0.479  -2.0577   0.4689  -0.8035
 GHK  C10  C  CR6   0  -0.199  -5.1398  -0.1020   0.0831
 GHK  C12  C  CR16  0  -0.242  -6.0457  -2.1058   1.0218
 GHK  C13  C  CR16  0  -0.233  -6.3886  -2.5367  -0.2543
 GHK  N1   N  NC2   0  -0.878   6.8763  -1.6942  -0.6178
 GHK  N2   N  NC1   0  -0.731  -2.6772   1.0760   0.3734
 GHK  C3   C  CR16  0  -0.277   2.8573   0.6991  -1.2152
 GHK  O1   O  OS    0  -0.654   6.7378  -0.6362   1.6246
 GHK  O2   O  OS    0  -0.655   7.1201   0.7691  -0.4304
 GHK  C1   C  CR6   0  -0.208   4.7121  -0.1317   0.0462
 GHK  C2   C  CR16  0  -0.225   4.2240   0.5624  -1.0534
 GHK  S2   S  S     0   1.373  -4.2890   1.4362   0.3043
 GHK  O3   O  OS    0  -0.650  -4.4864   2.2346  -0.8927
 GHK  O4   O  OS    0  -0.646  -4.6297   1.9690   1.6109
 GHK  C15  C  CR16  0  -0.232  -5.4788  -0.5189  -1.1974
 GHK  H2   H  HCR6  0   0.277   1.8119  -0.9681   1.5519
 GHK  H3   H  HCR6  0   0.291   4.2346  -1.2123   1.8501
 GHK  H4   H  HCR6  0   0.288  -5.1580  -0.5492   2.1944
 GHK  H5   H  HCH2  0   0.303  -2.2702   1.0905  -1.6741
 GHK  H6   H  HCH2  0   0.285  -2.4476  -0.5341  -1.0132
 GHK  H7   H  HCR6  0   0.275  -6.2709  -2.7202   1.8827
 GHK  H8   H  HCR6  0   0.274  -6.8812  -3.4909  -0.3866
 GHK  H9   H  HNC2  0   0.420   6.4698  -2.5479  -0.2522
 GHK  H10  H  HNC2  0   0.418   6.7290  -1.6134  -1.6177
 GHK  H11  H  HNC1  0   0.420  -2.4276   0.6212   1.2462
 GHK  H12  H  HCR6  0   0.278   2.4687   1.2374  -2.0685
 GHK  H13  H  HCR6  0   0.291   4.8922   1.0010  -1.7822
 GHK  H14  H  HCR6  0   0.289  -5.2696   0.0988  -2.0601
 GHK  S1   S  S     0   1.365   6.4653  -0.3483   0.2274
 GHK  H1   H  HCR6  0   0.276  -6.3749  -2.0811  -2.3518

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
 GHK  O2   S1   double    1.453  0.020  1.453
 GHK  C2   C3   aromatic  1.383  0.020  1.383
 GHK  C2   C1   aromatic  1.389  0.020  1.389
 GHK  S1   O1   double    1.452  0.020  1.452
 GHK  S1   C1   single    1.776  0.020  1.776
 GHK  S1   N1   single    1.642  0.020  1.642
 GHK  O4   S2   double    1.452  0.020  1.452
 GHK  C3   C4   aromatic  1.397  0.020  1.397
 GHK  C1   C6   aromatic  1.388  0.020  1.388
 GHK  O3   S2   double    1.452  0.020  1.452
 GHK  S2   C10  single    1.772  0.020  1.772
 GHK  S2   N2   single    1.653  0.020  1.653
 GHK  C11  C12  aromatic  1.386  0.020  1.386
 GHK  C11  C10  aromatic  1.390  0.020  1.390
 GHK  C4   C7   single    1.425  0.020  1.425
 GHK  C4   C5   aromatic  1.397  0.020  1.397
 GHK  C12  C13  aromatic  1.390  0.020  1.390
 GHK  C10  C15  aromatic  1.389  0.020  1.389
 GHK  C7   C8   triple    1.203  0.020  1.203
 GHK  C6   C5   aromatic  1.384  0.020  1.384
 GHK  C8   C9   single    1.454  0.020  1.454
 GHK  N2   C9   single    1.462  0.020  1.462
 GHK  C13  C14  aromatic  1.388  0.020  1.388
 GHK  C15  C14  aromatic  1.388  0.020  1.388
 GHK  C14  H1   single    0.930  0.020  1.080
 GHK  C5   H2   single    0.930  0.020  1.080
 GHK  C6   H3   single    0.930  0.020  1.080
 GHK  C11  H4   single    0.930  0.020  1.080
 GHK  C9   H5   single    0.970  0.020  1.090
 GHK  C9   H6   single    0.970  0.020  1.090
 GHK  C12  H7   single    0.930  0.020  1.080
 GHK  C13  H8   single    0.930  0.020  1.080
 GHK  N1   H9   single    0.890  0.020  1.040
 GHK  N1   H10  single    0.890  0.020  1.040
 GHK  N2   H11  single    0.890  0.020  1.040
 GHK  C3   H12  single    0.930  0.020  1.080
 GHK  C2   H13  single    0.930  0.020  1.080
 GHK  C15  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
 GHK  C3   C4   C7   120.17  3.000
 GHK  C7   C4   C5   120.27  3.000
 GHK  C3   C4   C5   119.56  3.000
 GHK  H1   C14  C15  119.56  3.000
 GHK  H1   C14  C13  120.25  3.000
 GHK  C15  C14  C13  120.19  3.000
 GHK  H2   C5   C6   119.75  3.000
 GHK  H2   C5   C4   119.94  3.000
 GHK  C6   C5   C4   120.31  3.000
 GHK  H3   C6   C1   121.15  3.000
 GHK  H3   C6   C5   119.54  3.000
 GHK  C1   C6   C5   119.30  3.000
 GHK  H4   C11  C12  119.94  3.000
 GHK  H4   C11  C10  121.13  3.000
 GHK  C12  C11  C10  118.93  3.000
 GHK  C8   C7   C4   180.00  3.000
 GHK  C9   C8   C7   180.00  3.000
 GHK  H6   C9   H5   107.42  3.000
 GHK  H6   C9   N2   112.53  3.000
 GHK  H5   C9   N2   108.87  3.000
 GHK  H6   C9   C8   108.90  3.000
 GHK  H5   C9   C8   109.31  3.000
 GHK  N2   C9   C8   109.74  3.000
 GHK  C15  C10  S2   119.54  3.000
 GHK  C15  C10  C11  121.50  3.000
 GHK  S2   C10  C11  118.93  3.000
 GHK  H7   C12  C13  120.23  3.000
 GHK  H7   C12  C11  119.59  3.000
 GHK  C13  C12  C11  120.18  3.000
 GHK  H8   C13  C12  119.88  3.000
 GHK  H8   C13  C14  119.84  3.000
 GHK  C12  C13  C14  120.28  3.000
 GHK  H10  N1   H9   111.38  3.000
 GHK  H10  N1   S1   113.96  3.000
 GHK  H9   N1   S1   113.85  3.000
 GHK  H11  N2   S2   111.92  3.000
 GHK  H11  N2   C9   113.69  3.000
 GHK  S2   N2   C9   118.03  3.000
 GHK  H12  C3   C2   119.78  3.000
 GHK  H12  C3   C4   119.89  3.000
 GHK  C2   C3   C4   120.33  3.000
 GHK  C2   C1   S1   119.26  3.000
 GHK  S1   C1   C6   119.53  3.000
 GHK  C2   C1   C6   121.20  3.000
 GHK  H13  C2   C1   121.26  3.000
 GHK  H13  C2   C3   119.45  3.000
 GHK  C1   C2   C3   119.29  3.000
 GHK  O4   S2   O3   120.54  3.000
 GHK  O3   S2   N2   106.67  3.000
 GHK  O4   S2   N2   105.73  3.000
 GHK  N2   S2   C10  106.51  3.000
 GHK  O3   S2   C10  108.01  3.000
 GHK  O4   S2   C10  108.56  3.000
 GHK  H14  C15  C10  121.12  3.000
 GHK  H14  C15  C14  119.97  3.000
 GHK  C10  C15  C14  118.91  3.000
 GHK  C1   S1   O2   107.76  3.000
 GHK  C1   S1   O1   107.92  3.000
 GHK  O2   S1   O1   120.23  3.000
 GHK  C1   S1   N1   107.14  3.000
 GHK  O1   S1   N1   106.61  3.000
 GHK  O2   S1   N1   106.54  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
 GHK  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 GHK  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 GHK  CONST_03  C11  C12  C13  C14     0.00   0.0  0
 GHK  CONST_04  C11  C10  C15  C14     0.00   0.0  0
 GHK  CONST_05  C2   C3   C4   C5      0.00   0.0  0
 GHK  CONST_06  C2   C1   C6   C5      0.00   0.0  0
 GHK  CONST_07  C3   C2   C1   C6      0.00   0.0  0
 GHK  CONST_08  C3   C4   C5   C6      0.00   0.0  0
 GHK  CONST_09  C13  C12  C11  C10     0.00   0.0  0
 GHK  CONST_10  C13  C14  C15  C10     0.00   0.0  0
 GHK  CONST_11  C15  C10  C11  C12     0.00   0.0  0
 GHK  CONST_12  C15  C14  C13  C12     0.00   0.0  0
 GHK  CONST_13  S2   C10  C15  C14   180.00   0.0  0
 GHK  CONST_14  S1   C1   C6   C5    180.00   0.0  0
 GHK  CONST_15  C7   C4   C5   C6    180.00   0.0  0
 GHK  CONST_16  C2   C3   C4   C7    180.00   0.0  0
 GHK  CONST_17  S2   C10  C11  C12   180.00   0.0  0
 GHK  CONST_18  S1   C1   C2   C3    180.00   0.0  0
 GHK  CONST_19  H13  C2   C3   C4    180.00   0.0  0
 GHK  CONST_20  H3   C6   C5   C4    180.00   0.0  0
 GHK  CONST_21  H7   C12  C13  C14   180.00   0.0  0
 GHK  CONST_22  H12  C3   C4   C5    180.00   0.0  0
 GHK  CONST_23  H8   C13  C12  C11   180.00   0.0  0
 GHK  CONST_24  H14  C15  C10  C11   180.00   0.0  0
 GHK  CONST_25  H1   C14  C15  C10   180.00   0.0  0
 GHK  CONST_26  H4   C11  C12  C13   180.00   0.0  0
 GHK  CONST_27  H2   C5   C4   C3    180.00   0.0  0
 GHK  Var_01    O2   S1   C1   C6   -153.34  30.0  2
 GHK  Var_02    O4   S2   C10  C11   -30.22  30.0  2
 GHK  Var_03    C10  S2   N2   C9     62.47  30.0  1
 GHK  Var_04    H9   N1   S1   C1    -64.55  30.0  3
 GHK  Var_05    N2   C9   C8   C7    119.83  30.0  3
 GHK  Var_06    S2   N2   C9   C8    172.87  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
 GHK  plan-1  C14  0.020
 GHK  plan-1  C11  0.020
 GHK  plan-1  C10  0.020
 GHK  plan-1  C12  0.020
 GHK  plan-1  C13  0.020
 GHK  plan-1  S2   0.020
 GHK  plan-1  C15  0.020
 GHK  plan-1  H4   0.020
 GHK  plan-1  H7   0.020
 GHK  plan-1  H8   0.020
 GHK  plan-1  H14  0.020
 GHK  plan-1  H1   0.020
 GHK  plan-2  C4   0.020
 GHK  plan-2  C5   0.020
 GHK  plan-2  C6   0.020
 GHK  plan-2  C7   0.020
 GHK  plan-2  C8   0.020
 GHK  plan-2  C3   0.020
 GHK  plan-2  C1   0.020
 GHK  plan-2  C2   0.020
 GHK  plan-2  H2   0.020
 GHK  plan-2  H3   0.020
 GHK  plan-2  H12  0.020
 GHK  plan-2  H13  0.020
 GHK  plan-2  S1   0.020

