# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 12:11:36 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1ccc(CCN[S](=O)(=O)c2ccc(Cl)cc2)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
 A90  A90  '2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]ethanoic acid'  ligand  39  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A90
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
 A90  C4   C   CR16  0  -0.294   3.0813   1.4017  -0.6093
 A90  C14  C   CH2   0  -0.690   5.5483  -1.4767  -0.6697
 A90  C5   C   CR6   0   0.105   2.2471   1.0619   0.4516
 A90  C6   C   CH2   0  -0.524   1.0819   1.9306   0.8333
 A90  C11  C   CR6   0  -0.029  -4.1787  -2.0397   0.0295
 A90  C7   C   CH2   0  -0.276  -0.2082   1.4320   0.1875
 A90  C8   C   CR6   0  -0.193  -3.3323   0.5678  -0.1397
 A90  C9   C   CR16  0  -0.235  -2.9859  -0.3291  -1.1411
 A90  C10  C   CR16  0  -0.197  -3.4111  -1.6452  -1.0558
 A90  C12  C   CR16  0  -0.197  -4.5293  -1.1458   1.0316
 A90  C13  C   CR16  0  -0.237  -4.1010   0.1677   0.9459
 A90  C3   C   CR16  0  -0.281   4.1392   0.5809  -0.9746
 A90  O2   O   OH1   0  -0.593   7.8236  -1.8979  -0.2850
 A90  C15  C   C     0   0.557   6.8109  -1.1176   0.0756
 A90  O3   O   O     0  -0.435   6.9069  -0.2419   0.8962
 A90  C2   C   CR6   0   0.132   4.3904  -0.6037  -0.2913
 A90  C1   C   CR16  0  -0.281   3.5534  -0.9487   0.7650
 A90  C    C   CR16  0  -0.288   2.4973  -0.1279   1.1309
 A90  N    N   NC1   0  -0.727  -1.3220   2.2692   0.6238
 A90  S    S   S     0   1.375  -2.7365   2.2365  -0.2115
 A90  O    O   OS    0  -0.651  -2.4235   2.5314  -1.5990
 A90  O1   O   OS    0  -0.654  -3.6594   3.0813   0.5270
 A90  H1   H   HCR6  0   0.250   2.9084   2.3225  -1.1542
 A90  H2   H   HCH2  0   0.303   5.7547  -1.4121  -1.7418
 A90  H3   H   HCH2  0   0.304   5.3273  -2.5295  -0.4717
 A90  H4   H   HCH2  0   0.257   0.9623   1.9315   1.9200
 A90  H5   H   HCH2  0   0.261   1.2568   2.9635   0.5275
 A90  H6   H   HCH2  0   0.265  -0.1217   1.5008  -0.8969
 A90  H7   H   HCH2  0   0.248  -0.3725   0.3792   0.4412
 A90  H8   H   HCR6  0   0.296  -2.3947  -0.0188  -1.9920
 A90  H9   H   HCR6  0   0.296  -3.1486  -2.3512  -1.8310
 A90  H10  H   HCR6  0   0.296  -5.1323  -1.4652   1.8701
 A90  H11  H   HCR6  0   0.295  -4.3783   0.8655   1.7241
 A90  H12  H   HCR6  0   0.251   4.7756   0.8703  -1.8029
 A90  H13  H   HOH1  0   0.481   8.6218  -1.6528   0.2065
 A90  H14  H   HCR6  0   0.251   3.7260  -1.8693   1.3101
 A90  H15  H   HCR6  0   0.249   1.8624  -0.4164   1.9609
 A90  H16  H   HNC1  0   0.413  -1.4808   2.2455   1.6263
 A90  CL   CL  CL    0  -0.103  -4.7147  -3.6773   0.1342

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
 A90  C10  C9   aromatic  1.386  0.020  1.386
 A90  C10  C11  aromatic  1.387  0.020  1.387
 A90  C9   C8   aromatic  1.388  0.020  1.388
 A90  CL   C11  single    1.726  0.020  1.726
 A90  O    S    double    1.453  0.020  1.453
 A90  C11  C12  aromatic  1.388  0.020  1.388
 A90  C8   S    single    1.773  0.020  1.773
 A90  C8   C13  aromatic  1.389  0.020  1.389
 A90  N    S    single    1.643  0.020  1.643
 A90  N    C7   single    1.460  0.020  1.460
 A90  S    O1   double    1.453  0.020  1.453
 A90  C6   C7   single    1.526  0.020  1.526
 A90  C6   C5   single    1.503  0.020  1.503
 A90  C12  C13  aromatic  1.384  0.020  1.384
 A90  C4   C5   aromatic  1.392  0.020  1.392
 A90  C4   C3   aromatic  1.388  0.020  1.388
 A90  C5   C    aromatic  1.393  0.020  1.393
 A90  C3   C2   aromatic  1.390  0.020  1.390
 A90  C    C1   aromatic  1.387  0.020  1.387
 A90  C2   C1   aromatic  1.391  0.020  1.391
 A90  C2   C14  single    1.499  0.020  1.499
 A90  C14  C15  single    1.509  0.020  1.509
 A90  O3   C15  double    1.204  0.020  1.204
 A90  C15  O2   single    1.328  0.020  1.328
 A90  C4   H1   single    0.930  0.020  1.080
 A90  C14  H2   single    0.970  0.020  1.090
 A90  C14  H3   single    0.970  0.020  1.090
 A90  C6   H4   single    0.970  0.020  1.090
 A90  C6   H5   single    0.970  0.020  1.090
 A90  C7   H6   single    0.970  0.020  1.090
 A90  C7   H7   single    0.970  0.020  1.090
 A90  C9   H8   single    0.930  0.020  1.080
 A90  C10  H9   single    0.930  0.020  1.080
 A90  C12  H10  single    0.930  0.020  1.080
 A90  C13  H11  single    0.930  0.020  1.080
 A90  C3   H12  single    0.930  0.020  1.080
 A90  O2   H13  single    0.850  0.020  0.980
 A90  C1   H14  single    0.930  0.020  1.080
 A90  C    H15  single    0.930  0.020  1.080
 A90  N    H16  single    0.890  0.020  1.040

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
 A90  H1   C4   C3   119.45  3.000
 A90  H1   C4   C5   119.68  3.000
 A90  C3   C4   C5   120.87  3.000
 A90  H3   C14  H2   105.81  3.000
 A90  H3   C14  C2   111.03  3.000
 A90  H2   C14  C2   111.03  3.000
 A90  H3   C14  C15  107.97  3.000
 A90  H2   C14  C15  108.18  3.000
 A90  C2   C14  C15  112.52  3.000
 A90  C    C5   C6   120.62  3.000
 A90  C    C5   C4   118.21  3.000
 A90  C6   C5   C4   121.15  3.000
 A90  H5   C6   H4   107.18  3.000
 A90  H5   C6   C7   109.03  3.000
 A90  H4   C6   C7   109.17  3.000
 A90  H5   C6   C5   110.59  3.000
 A90  H4   C6   C5   109.74  3.000
 A90  C7   C6   C5   111.04  3.000
 A90  CL   C11  C12  119.26  3.000
 A90  C12  C11  C10  121.45  3.000
 A90  CL   C11  C10  119.30  3.000
 A90  H7   C7   H6   107.64  3.000
 A90  H7   C7   N    111.56  3.000
 A90  H6   C7   N    108.77  3.000
 A90  H7   C7   C6   110.04  3.000
 A90  H6   C7   C6   109.46  3.000
 A90  N    C7   C6   109.33  3.000
 A90  S    C8   C13  119.25  3.000
 A90  C13  C8   C9   121.05  3.000
 A90  S    C8   C9   119.66  3.000
 A90  H8   C9   C10  119.26  3.000
 A90  H8   C9   C8   121.23  3.000
 A90  C10  C9   C8   119.51  3.000
 A90  H9   C10  C9   120.11  3.000
 A90  H9   C10  C11  120.66  3.000
 A90  C9   C10  C11  119.23  3.000
 A90  H10  C12  C13  120.06  3.000
 A90  H10  C12  C11  120.71  3.000
 A90  C13  C12  C11  119.23  3.000
 A90  H11  C13  C12  119.24  3.000
 A90  H11  C13  C8   121.23  3.000
 A90  C12  C13  C8   119.54  3.000
 A90  H12  C3   C2   119.80  3.000
 A90  H12  C3   C4   119.39  3.000
 A90  C2   C3   C4   120.81  3.000
 A90  H13  O2   C15  109.99  3.000
 A90  O3   C15  O2   123.47  3.000
 A90  O2   C15  C14  111.34  3.000
 A90  O3   C15  C14  125.19  3.000
 A90  C1   C2   C3   118.40  3.000
 A90  C1   C2   C14  120.80  3.000
 A90  C3   C2   C14  120.79  3.000
 A90  H14  C1   C    119.43  3.000
 A90  H14  C1   C2   119.79  3.000
 A90  C    C1   C2   120.78  3.000
 A90  H15  C    C1   119.37  3.000
 A90  H15  C    C5   119.71  3.000
 A90  C1   C    C5   120.92  3.000
 A90  H16  N    S    111.52  3.000
 A90  H16  N    C7   113.64  3.000
 A90  S    N    C7   119.57  3.000
 A90  O1   S    O    120.29  3.000
 A90  O1   S    N    106.08  3.000
 A90  O    S    N    107.22  3.000
 A90  O1   S    C8   108.25  3.000
 A90  N    S    C8   106.70  3.000
 A90  O    S    C8   107.58  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
 A90  CONST_01  C1   C    C5   C4      0.00   0.0  0
 A90  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 A90  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 A90  CONST_04  C2   C1   C    C5      0.00   0.0  0
 A90  CONST_05  C8   C9   C10  C11     0.00   0.0  0
 A90  CONST_06  C8   C13  C12  C11     0.00   0.0  0
 A90  CONST_07  C12  C11  C10  C9      0.00   0.0  0
 A90  CONST_08  C12  C13  C8   C9      0.00   0.0  0
 A90  CONST_09  C13  C8   C9   C10     0.00   0.0  0
 A90  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 A90  CONST_11  C    C5   C4   C3      0.00   0.0  0
 A90  CONST_12  C    C1   C2   C3      0.00   0.0  0
 A90  CONST_13  C14  C2   C3   C4    180.00   0.0  0
 A90  CONST_14  C    C1   C2   C14   180.00   0.0  0
 A90  CONST_15  C3   C4   C5   C6    180.00   0.0  0
 A90  CONST_16  C1   C    C5   C6    180.00   0.0  0
 A90  CONST_17  CL   C11  C10  C9    180.00   0.0  0
 A90  CONST_18  S    C8   C9   C10   180.00   0.0  0
 A90  CONST_19  S    C8   C13  C12   180.00   0.0  0
 A90  CONST_20  CL   C11  C12  C13   180.00   0.0  0
 A90  CONST_21  H15  C    C5   C4    180.00   0.0  0
 A90  CONST_22  H12  C3   C4   C5    180.00   0.0  0
 A90  CONST_23  H14  C1   C    C5    180.00   0.0  0
 A90  CONST_24  H8   C9   C10  C11   180.00   0.0  0
 A90  CONST_25  H11  C13  C12  C11   180.00   0.0  0
 A90  CONST_26  H9   C10  C9   C8    180.00   0.0  0
 A90  CONST_27  H10  C12  C13  C8    180.00   0.0  0
 A90  CONST_28  H1   C4   C3   C2    180.00   0.0  0
 A90  CONST_29  H13  O2   C15  C14   180.00   0.0  0
 A90  Var_01    C7   C6   C5   C4     95.61  30.0  2
 A90  Var_02    O    S    C8   C9     23.24  30.0  2
 A90  Var_03    C15  C14  C2   C3     89.64  30.0  2
 A90  Var_04    N    C7   C6   C5    177.80  30.0  3
 A90  Var_05    C8   S    N    C7     60.29  30.0  3
 A90  Var_06    C2   C14  C15  O2   -179.50  30.0  1
 A90  Var_07    S    N    C7   C6    163.23  30.0  1

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
 A90  plan-1  C4   0.020
 A90  plan-1  C14  0.020
 A90  plan-1  C5   0.020
 A90  plan-1  C6   0.020
 A90  plan-1  C3   0.020
 A90  plan-1  C2   0.020
 A90  plan-1  C1   0.020
 A90  plan-1  C    0.020
 A90  plan-1  H1   0.020
 A90  plan-1  H12  0.020
 A90  plan-1  H14  0.020
 A90  plan-1  H15  0.020
 A90  plan-2  C11  0.020
 A90  plan-2  C8   0.020
 A90  plan-2  C9   0.020
 A90  plan-2  C10  0.020
 A90  plan-2  C12  0.020
 A90  plan-2  C13  0.020
 A90  plan-2  S    0.020
 A90  plan-2  H8   0.020
 A90  plan-2  H9   0.020
 A90  plan-2  H10  0.020
 A90  plan-2  H11  0.020
 A90  plan-2  CL   0.020
 A90  plan-3  C14  0.020
 A90  plan-3  O2   0.020
 A90  plan-3  C15  0.020
 A90  plan-3  O3   0.020
 A90  plan-3  H13  0.020

