# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 09:23:54 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: (2~{R})-~{N}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](C(=O)Nc1ccc(Oc2cccc(Cl)c2)c(c1)[S](N)(=O)=O)c3ccccc3
#
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
 GRH  GRH  (2~{R})-~{N}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-propanamide  ligand  48  29  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GRH
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
 GRH  C1   C   CR6   0   0.356  -1.6397   0.5694  -1.1975
 GRH  C2   C   CR6   0  -0.274  -0.8303   0.9422  -0.1327
 GRH  C3   C   CR16  0  -0.325   0.4186   0.3700   0.0646
 GRH  C11  C   CH3   0  -0.651   4.2516  -3.1004   1.2146
 GRH  C12  C   CR6   0   0.161   5.5001  -1.2354   0.0058
 GRH  C13  C   CR16  0  -0.305   6.1359  -0.7409   1.1423
 GRH  C14  C   CR16  0  -0.241   7.2858   0.0288   1.0291
 GRH  C15  C   CR16  0  -0.269   7.8157   0.3211  -0.2211
 GRH  C16  C   CR16  0  -0.241   7.1871  -0.1637  -1.3597
 GRH  C17  C   CR16  0  -0.300   6.0379  -0.9343  -1.2432
 GRH  C23  C   CR6   0   0.386  -3.9923   0.5112  -1.1732
 GRH  C24  C   CR16  0  -0.284  -4.0418  -0.6575  -0.4251
 GRH  C25  C   CR6   0  -0.033  -5.2738  -1.2649  -0.2365
 GRH  C26  C   CR16  0  -0.236  -6.4431  -0.7405  -0.7606
 GRH  C27  C   CR16  0  -0.254  -6.3623   0.4332  -1.4985
 GRH  C28  C   CR16  0  -0.321  -5.1476   1.0624  -1.7136
 GRH  CL1  CL  CL    0  -0.123  -5.3423  -2.7238   0.6972
 GRH  O22  O   O2    0  -0.500  -2.8339   1.1911  -1.4018
 GRH  S18  S   S     0   1.386  -1.4042   2.1494   1.0383
 GRH  O20  O   OS    0  -0.652  -2.7610   1.8176   1.4382
 GRH  O21  O   OS    0  -0.647  -0.3812   2.2549   2.0687
 GRH  N19  N   NC2   0  -0.883  -1.4899   3.5093   0.1182
 GRH  C6   C   CR16  0  -0.284  -1.1870  -0.4028  -2.0753
 GRH  C5   C   CR16  0  -0.331   0.0501  -0.9856  -1.8837
 GRH  C4   C   CR6   0   0.401   0.8681  -0.6118  -0.8154
 GRH  N7   N   NH1   0  -0.747   2.1001  -1.2564  -0.7048
 GRH  C8   C   C     0   0.576   3.0403  -1.1444   0.2689
 GRH  O9   O   O     0  -0.454   2.9490  -0.3918   1.2196
 GRH  C10  C   CH1   0  -0.488   4.2399  -2.0661   0.0880
 GRH  H1   H   HCR6  0   0.309   1.0268   0.6885   0.8942
 GRH  H2   H   HCH3  0   0.249   3.3594  -3.7249   1.1688
 GRH  H3   H   HCH3  0   0.250   5.1215  -3.7485   1.1169
 GRH  H4   H   HCH3  0   0.238   4.2816  -2.6347   2.1982
 GRH  H5   H   HCR6  0   0.249   5.7454  -0.9568   2.1280
 GRH  H6   H   HCR6  0   0.255   7.7709   0.3996   1.9231
 GRH  H7   H   HCR6  0   0.256   8.7138   0.9190  -0.3064
 GRH  H8   H   HCR6  0   0.256   7.5925   0.0517  -2.3398
 GRH  H9   H   HCR6  0   0.252   5.5555  -1.3131  -2.1370
 GRH  H10  H   HCR6  0   0.299  -3.1521  -1.0900   0.0118
 GRH  H11  H   HCR6  0   0.280  -7.3928  -1.2307  -0.5999
 GRH  H12  H   HCR6  0   0.274  -7.2640   0.8597  -1.9168
 GRH  H13  H   HCR6  0   0.277  -5.0915   1.9736  -2.2945
 GRH  H14  H   HNC2  0   0.420  -0.6121   4.0141   0.0658
 GRH  H15  H   HNC2  0   0.421  -2.2507   4.1176   0.4006
 GRH  H16  H   HCR6  0   0.296  -1.8002  -0.7053  -2.9144
 GRH  H17  H   HCR6  0   0.293   0.3873  -1.7427  -2.5810
 GRH  H18  H   HNH1  0   0.423   2.2947  -1.9232  -1.4361
 GRH  H19  H   HCH1  0   0.280   4.1426  -2.6080  -0.8567

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
 GRH  O20  S18  double    1.453  0.020  1.453
 GRH  O21  S18  double    1.456  0.020  1.456
 GRH  N19  S18  single    1.644  0.020  1.644
 GRH  S18  C2   single    1.777  0.020  1.777
 GRH  C2   C3   aromatic  1.388  0.020  1.388
 GRH  C2   C1   aromatic  1.389  0.020  1.389
 GRH  O22  C1   single    1.362  0.020  1.362
 GRH  O22  C23  single    1.362  0.020  1.362
 GRH  C3   C4   aromatic  1.393  0.020  1.393
 GRH  C28  C23  aromatic  1.389  0.020  1.389
 GRH  C28  C27  aromatic  1.385  0.020  1.385
 GRH  C1   C6   aromatic  1.386  0.020  1.386
 GRH  C23  C24  aromatic  1.389  0.020  1.389
 GRH  C27  C26  aromatic  1.389  0.020  1.389
 GRH  C4   N7   single    1.395  0.020  1.395
 GRH  C4   C5   aromatic  1.396  0.020  1.396
 GRH  C14  C13  aromatic  1.388  0.020  1.388
 GRH  C14  C15  aromatic  1.389  0.020  1.389
 GRH  C24  C25  aromatic  1.386  0.020  1.386
 GRH  C6   C5   aromatic  1.381  0.020  1.381
 GRH  N7   C8   single    1.358  0.020  1.358
 GRH  C13  C12  aromatic  1.393  0.020  1.393
 GRH  C26  C25  aromatic  1.384  0.020  1.384
 GRH  C15  C16  aromatic  1.388  0.020  1.388
 GRH  C25  CL1  single    1.733  0.020  1.733
 GRH  C8   C10  single    1.524  0.020  1.524
 GRH  C8   O9   double    1.216  0.020  1.216
 GRH  C12  C10  single    1.512  0.020  1.512
 GRH  C12  C17  aromatic  1.393  0.020  1.393
 GRH  C16  C17  aromatic  1.389  0.020  1.389
 GRH  C10  C11  single    1.529  0.020  1.529
 GRH  C3   H1   single    0.930  0.020  1.080
 GRH  C11  H2   single    0.970  0.020  1.090
 GRH  C11  H3   single    0.970  0.020  1.090
 GRH  C11  H4   single    0.970  0.020  1.090
 GRH  C13  H5   single    0.930  0.020  1.080
 GRH  C14  H6   single    0.930  0.020  1.080
 GRH  C15  H7   single    0.930  0.020  1.080
 GRH  C16  H8   single    0.930  0.020  1.080
 GRH  C17  H9   single    0.930  0.020  1.080
 GRH  C24  H10  single    0.930  0.020  1.080
 GRH  C26  H11  single    0.930  0.020  1.080
 GRH  C27  H12  single    0.930  0.020  1.080
 GRH  C28  H13  single    0.930  0.020  1.080
 GRH  N19  H14  single    0.890  0.020  1.040
 GRH  N19  H15  single    0.890  0.020  1.040
 GRH  C6   H16  single    0.930  0.020  1.080
 GRH  C5   H17  single    0.930  0.020  1.080
 GRH  N7   H18  single    0.860  0.020  1.020
 GRH  C10  H19  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
 GRH  C6   C1   O22  120.78  3.000
 GRH  C6   C1   C2   118.92  3.000
 GRH  O22  C1   C2   120.24  3.000
 GRH  S18  C2   C3   118.49  3.000
 GRH  C3   C2   C1   121.53  3.000
 GRH  S18  C2   C1   119.97  3.000
 GRH  H1   C3   C4   120.85  3.000
 GRH  H1   C3   C2   119.73  3.000
 GRH  C4   C3   C2   119.42  3.000
 GRH  H4   C11  H3   108.28  3.000
 GRH  H4   C11  H2   107.79  3.000
 GRH  H3   C11  H2   108.00  3.000
 GRH  H4   C11  C10  112.11  3.000
 GRH  H3   C11  C10  110.03  3.000
 GRH  H2   C11  C10  110.50  3.000
 GRH  C10  C12  C17  119.31  3.000
 GRH  C17  C12  C13  118.60  3.000
 GRH  C10  C12  C13  122.09  3.000
 GRH  H5   C13  C14  118.94  3.000
 GRH  H5   C13  C12  120.51  3.000
 GRH  C14  C13  C12  120.55  3.000
 GRH  H6   C14  C15  120.02  3.000
 GRH  H6   C14  C13  119.58  3.000
 GRH  C15  C14  C13  120.40  3.000
 GRH  H7   C15  C16  120.27  3.000
 GRH  H7   C15  C14  120.25  3.000
 GRH  C16  C15  C14  119.48  3.000
 GRH  H8   C16  C17  119.77  3.000
 GRH  H8   C16  C15  120.25  3.000
 GRH  C17  C16  C15  119.99  3.000
 GRH  H9   C17  C16  119.54  3.000
 GRH  H9   C17  C12  119.47  3.000
 GRH  C16  C17  C12  120.98  3.000
 GRH  O22  C23  C28  116.34  3.000
 GRH  C28  C23  C24  120.92  3.000
 GRH  O22  C23  C24  122.73  3.000
 GRH  H10  C24  C25  120.06  3.000
 GRH  H10  C24  C23  121.66  3.000
 GRH  C25  C24  C23  118.27  3.000
 GRH  CL1  C25  C26  119.29  3.000
 GRH  CL1  C25  C24  118.49  3.000
 GRH  C26  C25  C24  122.21  3.000
 GRH  H11  C26  C27  120.90  3.000
 GRH  H11  C26  C25  120.93  3.000
 GRH  C27  C26  C25  118.17  3.000
 GRH  H12  C27  C28  119.47  3.000
 GRH  H12  C27  C26  119.36  3.000
 GRH  C28  C27  C26  121.17  3.000
 GRH  H13  C28  C27  120.76  3.000
 GRH  H13  C28  C23  119.98  3.000
 GRH  C27  C28  C23  119.26  3.000
 GRH  C23  O22  C1   119.51  3.000
 GRH  N19  S18  O21  111.89  3.000
 GRH  N19  S18  O20  107.11  3.000
 GRH  O21  S18  O20  118.55  3.000
 GRH  N19  S18  C2   102.12  3.000
 GRH  O21  S18  C2   106.78  3.000
 GRH  O20  S18  C2   109.14  3.000
 GRH  H15  N19  H14  111.42  3.000
 GRH  H15  N19  S18  112.30  3.000
 GRH  H14  N19  S18  113.30  3.000
 GRH  H16  C6   C5   119.81  3.000
 GRH  H16  C6   C1   120.13  3.000
 GRH  C5   C6   C1   120.06  3.000
 GRH  H17  C5   C4   119.82  3.000
 GRH  H17  C5   C6   118.99  3.000
 GRH  C4   C5   C6   121.19  3.000
 GRH  N7   C4   C5   117.02  3.000
 GRH  C5   C4   C3   118.87  3.000
 GRH  N7   C4   C3   124.10  3.000
 GRH  H18  N7   C8   116.15  3.000
 GRH  H18  N7   C4   114.74  3.000
 GRH  C8   N7   C4   129.07  3.000
 GRH  C10  C8   O9   121.76  3.000
 GRH  O9   C8   N7   124.03  3.000
 GRH  C10  C8   N7   114.21  3.000
 GRH  H19  C10  C8   109.41  3.000
 GRH  H19  C10  C12  107.43  3.000
 GRH  C8   C10  C12  109.29  3.000
 GRH  H19  C10  C11  107.58  3.000
 GRH  C12  C10  C11  113.91  3.000
 GRH  C8   C10  C11  109.13  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
 GRH  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 GRH  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 GRH  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 GRH  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 GRH  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 GRH  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 GRH  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 GRH  CONST_08  C15  C16  C17  C12     0.00   0.0  0
 GRH  CONST_09  C16  C15  C14  C13     0.00   0.0  0
 GRH  CONST_10  C16  C17  C12  C13     0.00   0.0  0
 GRH  CONST_11  C17  C12  C13  C14     0.00   0.0  0
 GRH  CONST_12  C17  C16  C15  C14     0.00   0.0  0
 GRH  CONST_13  C26  C27  C28  C23     0.00   0.0  0
 GRH  CONST_14  C26  C25  C24  C23     0.00   0.0  0
 GRH  CONST_15  C27  C28  C23  C24     0.00   0.0  0
 GRH  CONST_16  C27  C26  C25  C24     0.00   0.0  0
 GRH  CONST_17  C28  C23  C24  C25     0.00   0.0  0
 GRH  CONST_18  C28  C27  C26  C25     0.00   0.0  0
 GRH  CONST_19  N7   C4   C3   C2    180.00   0.0  0
 GRH  CONST_20  O22  C1   C2   C3    180.00   0.0  0
 GRH  CONST_21  C10  C12  C13  C14   180.00   0.0  0
 GRH  CONST_22  C10  C12  C17  C16   180.00   0.0  0
 GRH  CONST_23  CL1  C25  C24  C23   180.00   0.0  0
 GRH  CONST_24  O22  C23  C24  C25   180.00   0.0  0
 GRH  CONST_25  O22  C23  C28  C27   180.00   0.0  0
 GRH  CONST_26  CL1  C25  C26  C27   180.00   0.0  0
 GRH  CONST_27  C5   C6   C1   O22   180.00   0.0  0
 GRH  CONST_28  C4   C3   C2   S18   180.00   0.0  0
 GRH  CONST_29  C6   C1   C2   S18   180.00   0.0  0
 GRH  CONST_30  N7   C4   C5   C6    180.00   0.0  0
 GRH  CONST_31  H1   C3   C2   C1    180.00   0.0  0
 GRH  CONST_32  H17  C5   C6   C1    180.00   0.0  0
 GRH  CONST_33  H16  C6   C1   C2    180.00   0.0  0
 GRH  CONST_34  H6   C14  C13  C12   180.00   0.0  0
 GRH  CONST_35  H8   C16  C17  C12   180.00   0.0  0
 GRH  CONST_36  H7   C15  C14  C13   180.00   0.0  0
 GRH  CONST_37  H9   C17  C12  C13   180.00   0.0  0
 GRH  CONST_38  H5   C13  C14  C15   180.00   0.0  0
 GRH  CONST_39  H12  C27  C28  C23   180.00   0.0  0
 GRH  CONST_40  H13  C28  C23  C24   180.00   0.0  0
 GRH  CONST_41  H11  C26  C25  C24   180.00   0.0  0
 GRH  CONST_42  H10  C24  C25  C26   180.00   0.0  0
 GRH  CONST_43  C8   N7   C4   C3      0.00   0.0  0
 GRH  CONST_44  C8   N7   C4   C5    180.00   0.0  0
 GRH  CONST_45  H18  N7   C4   C3    180.00   0.0  0
 GRH  CONST_46  C10  C8   N7   C4    180.00   0.0  0
 GRH  CONST_47  O9   C8   N7   C4      0.00   0.0  0
 GRH  Var_01    C28  C23  O22  C1   -164.10  30.0  2
 GRH  Var_02    C6   C1   O22  C23    73.03  30.0  2
 GRH  Var_03    O20  S18  C2   C1     46.99  30.0  2
 GRH  Var_04    H14  N19  S18  C2    -86.26  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
 GRH  chir_01  C10  C8  C12  C11  negativ

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
 GRH  plan-1  C1   0.020
 GRH  plan-1  C2   0.020
 GRH  plan-1  C3   0.020
 GRH  plan-1  O22  0.020
 GRH  plan-1  S18  0.020
 GRH  plan-1  C6   0.020
 GRH  plan-1  C5   0.020
 GRH  plan-1  C4   0.020
 GRH  plan-1  N7   0.020
 GRH  plan-1  H1   0.020
 GRH  plan-1  H16  0.020
 GRH  plan-1  H17  0.020
 GRH  plan-2  C12  0.020
 GRH  plan-2  C13  0.020
 GRH  plan-2  C14  0.020
 GRH  plan-2  C15  0.020
 GRH  plan-2  C16  0.020
 GRH  plan-2  C17  0.020
 GRH  plan-2  C10  0.020
 GRH  plan-2  H5   0.020
 GRH  plan-2  H6   0.020
 GRH  plan-2  H7   0.020
 GRH  plan-2  H8   0.020
 GRH  plan-2  H9   0.020
 GRH  plan-3  C23  0.020
 GRH  plan-3  C24  0.020
 GRH  plan-3  C25  0.020
 GRH  plan-3  C26  0.020
 GRH  plan-3  C27  0.020
 GRH  plan-3  C28  0.020
 GRH  plan-3  CL1  0.020
 GRH  plan-3  O22  0.020
 GRH  plan-3  H10  0.020
 GRH  plan-3  H11  0.020
 GRH  plan-3  H12  0.020
 GRH  plan-3  H13  0.020
 GRH  plan-4  C4   0.020
 GRH  plan-4  N7   0.020
 GRH  plan-4  C8   0.020
 GRH  plan-4  O9   0.020
 GRH  plan-4  C10  0.020
 GRH  plan-4  H18  0.020

