# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 11:03:41 2021
#   Inital geometry file: a 92 line input string
#   Ligand name: 2-chloro-5-[(1S)-1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cc(ccc1Cl)[C@@]2(O)NC(=O)c3ccccc23
#
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
 KLT  KLT  2-chloro-5-[(1S)-1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl]benzenesulfonamide  ligand  33  22  .  2022-07-25  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KLT
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
 KLT  O1    O   OS    0  -0.651  -4.5209   2.1460  18.0995
 KLT  S1    S   S     0   1.379  -5.0947   1.4291  16.9762
 KLT  O2    O   OS    0  -0.652  -6.3354   0.6942  17.1349
 KLT  N1    N   NC2   0  -0.882  -3.9720   0.3625  16.4731
 KLT  C1    C   CR6   0  -0.069  -5.3424   2.6167  15.6639
 KLT  C2    C   CR16  0  -0.311  -4.5946   2.5382  14.4991
 KLT  C3    C   CR6   0  -0.070  -6.2814   3.6315  15.8176
 KLT  CL1   CL  CL    0  -0.094  -7.2264   3.7718  17.2520
 KLT  C4    C   CR16  0  -0.178  -6.4676   4.5558  14.8045
 KLT  C5    C   CR16  0  -0.289  -5.7153   4.4710  13.6449
 KLT  C6    C   CR6   0   0.123  -4.7730   3.4653  13.4796
 KLT  C7    C   CR5   0   0.366  -3.8930   3.4220  12.2406
 KLT  O8    O   OH1   0  -0.626  -3.4773   2.1058  12.0749
 KLT  C9    C   CR56  0   0.084  -2.7426   4.4041  12.3769
 KLT  C10   C   CR16  0  -0.304  -1.7186   4.4182  13.3031
 KLT  C11   C   CR16  0  -0.239  -0.7673   5.4282  13.1968
 KLT  C12   C   CR16  0  -0.256  -0.8447   6.3903  12.1910
 KLT  C13   C   CR16  0  -0.291  -1.8761   6.3629  11.2605
 KLT  C14   C   CR56  0  -0.070  -2.8144   5.3529  11.3750
 KLT  C15   C   CR5   0   0.521  -3.9979   5.0599  10.5310
 KLT  O3    O   O     0  -0.447  -4.3884   5.6747   9.5599
 KLT  N2    N   NR15  0  -0.711  -4.5650   3.9507  11.0740
 KLT  HN1   H   HNC2  0   0.429  -4.2455  -0.2585  15.7216
 KLT  HN1A  H   HNC2  0   0.427  -3.0242   0.7098  16.3915
 KLT  H2    H   HCR6  0   0.278  -3.8633   1.7510  14.3854
 KLT  H4    H   HCR6  0   0.298  -7.2002   5.3425  14.9194
 KLT  H5    H   HCR6  0   0.280  -5.8797   5.2071  12.8695
 KLT  HO8   H   HOH1  0   0.468  -2.7976   2.0688  11.3911
 KLT  H10   H   HCR6  0   0.266  -1.6528   3.6810  14.0935
 KLT  H11   H   HCR6  0   0.272   0.0471   5.4692  13.9078
 KLT  H12   H   HCR6  0   0.271  -0.0915   7.1646  12.1364
 KLT  H13   H   HCR6  0   0.270  -1.9411   7.1037  10.4745
 KLT  HN2   H   HNR5  0   0.409  -5.4165   3.5425  10.7162

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
 KLT  O1   S1    double    1.451  0.020  1.451
 KLT  S1   O2    double    1.451  0.020  1.451
 KLT  S1   N1    single    1.628  0.020  1.628
 KLT  S1   C1    single    1.787  0.020  1.787
 KLT  C1   C2    aromatic  1.386  0.020  1.386
 KLT  C1   C3    aromatic  1.391  0.020  1.391
 KLT  C2   C6    aromatic  1.389  0.020  1.389
 KLT  C3   CL1   single    1.723  0.020  1.723
 KLT  C3   C4    aromatic  1.384  0.020  1.384
 KLT  C4   C5    aromatic  1.385  0.020  1.385
 KLT  C5   C6    aromatic  1.388  0.020  1.388
 KLT  C6   C7    single    1.520  0.020  1.520
 KLT  C7   O8    single    1.390  0.020  1.390
 KLT  C7   C9    single    1.519  0.020  1.519
 KLT  C7   N2    single    1.446  0.020  1.446
 KLT  C9   C10   aromatic  1.381  0.020  1.381
 KLT  C9   C14   aromatic  1.382  0.020  1.382
 KLT  C10  C11   aromatic  1.392  0.020  1.392
 KLT  C11  C12   aromatic  1.394  0.020  1.394
 KLT  C12  C13   aromatic  1.389  0.020  1.389
 KLT  C13  C14   aromatic  1.383  0.020  1.383
 KLT  C14  C15   single    1.483  0.020  1.483
 KLT  C15  O3    double    1.214  0.020  1.214
 KLT  C15  N2    single    1.359  0.020  1.359
 KLT  N1   HN1   single    0.890  0.020  1.040
 KLT  N1   HN1A  single    0.890  0.020  1.040
 KLT  C2   H2    single    0.930  0.020  1.080
 KLT  C4   H4    single    0.930  0.020  1.080
 KLT  C5   H5    single    0.930  0.020  1.080
 KLT  O8   HO8   single    0.850  0.020  0.980
 KLT  C10  H10   single    0.930  0.020  1.080
 KLT  C11  H11   single    0.930  0.020  1.080
 KLT  C12  H12   single    0.930  0.020  1.080
 KLT  C13  H13   single    0.930  0.020  1.080
 KLT  N2   HN2   single    0.860  0.020  1.020

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
 KLT  C1    S1   N1   107.69  3.000
 KLT  C1    S1   O2   107.36  3.000
 KLT  N1    S1   O2   106.96  3.000
 KLT  C1    S1   O1   107.15  3.000
 KLT  N1    S1   O1   106.87  3.000
 KLT  O2    S1   O1   120.26  3.000
 KLT  HN1A  N1   HN1  113.78  3.000
 KLT  HN1A  N1   S1   116.46  3.000
 KLT  HN1   N1   S1   116.42  3.000
 KLT  C3    C1   C2   119.88  3.000
 KLT  C3    C1   S1   119.82  3.000
 KLT  C2    C1   S1   120.30  3.000
 KLT  H2    C2   C6   119.73  3.000
 KLT  H2    C2   C1   119.65  3.000
 KLT  C6    C2   C1   120.62  3.000
 KLT  C4    C3   CL1  118.76  3.000
 KLT  C4    C3   C1   119.81  3.000
 KLT  CL1   C3   C1   121.43  3.000
 KLT  H4    C4   C5   120.11  3.000
 KLT  H4    C4   C3   119.96  3.000
 KLT  C5    C4   C3   119.93  3.000
 KLT  H5    C5   C6   120.72  3.000
 KLT  H5    C5   C4   118.42  3.000
 KLT  C6    C5   C4   120.86  3.000
 KLT  C7    C6   C5   120.71  3.000
 KLT  C7    C6   C2   120.31  3.000
 KLT  C5    C6   C2   118.90  3.000
 KLT  N2    C7   C9   100.83  3.000
 KLT  N2    C7   O8   112.89  3.000
 KLT  C9    C7   O8   113.35  3.000
 KLT  N2    C7   C6   112.21  3.000
 KLT  C9    C7   C6   110.29  3.000
 KLT  O8    C7   C6   107.29  3.000
 KLT  HO8   O8   C7   109.36  3.000
 KLT  C14   C9   C10  121.19  3.000
 KLT  C14   C9   C7   109.85  3.000
 KLT  C10   C9   C7   128.95  3.000
 KLT  H10   C10  C11  120.55  3.000
 KLT  H10   C10  C9   121.85  3.000
 KLT  C11   C10  C9   117.59  3.000
 KLT  H11   C11  C12  119.33  3.000
 KLT  H11   C11  C10  119.47  3.000
 KLT  C12   C11  C10  121.20  3.000
 KLT  H12   C12  C13  119.82  3.000
 KLT  H12   C12  C11  119.46  3.000
 KLT  C13   C12  C11  120.72  3.000
 KLT  H13   C13  C14  121.28  3.000
 KLT  H13   C13  C12  121.17  3.000
 KLT  C14   C13  C12  117.55  3.000
 KLT  C15   C14  C13  129.68  3.000
 KLT  C15   C14  C9   108.57  3.000
 KLT  C13   C14  C9   121.74  3.000
 KLT  N2    C15  O3   126.78  3.000
 KLT  N2    C15  C14  105.48  3.000
 KLT  O3    C15  C14  127.74  3.000
 KLT  HN2   N2   C15  122.70  3.000
 KLT  HN2   N2   C7   121.99  3.000
 KLT  C15   N2   C7   115.26  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
 KLT  CONST_01  C5   C6   C2   C1     0.00   0.0  0
 KLT  CONST_02  C5   C4   C3   C1     0.00   0.0  0
 KLT  CONST_03  C4   C3   C1   C2     0.00   0.0  0
 KLT  CONST_04  C4   C5   C6   C2     0.00   0.0  0
 KLT  CONST_05  C6   C2   C1   C3     0.00   0.0  0
 KLT  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 KLT  CONST_07  C12  C11  C10  C9     0.00   0.0  0
 KLT  CONST_08  C12  C13  C14  C9     0.00   0.0  0
 KLT  CONST_09  C13  C14  C9   C10    0.00   0.0  0
 KLT  CONST_10  C13  C12  C11  C10    0.00   0.0  0
 KLT  CONST_11  C14  C9   C10  C11    0.00   0.0  0
 KLT  CONST_12  C14  C13  C12  C11    0.00   0.0  0
 KLT  CONST_13  C7   C6   C2   C1   180.00   0.0  0
 KLT  CONST_14  C7   C6   C5   C4   180.00   0.0  0
 KLT  CONST_15  C14  C15  N2   C7     0.00   0.0  0
 KLT  CONST_16  C6   C2   C1   S1   180.00   0.0  0
 KLT  CONST_17  C4   C3   C1   S1   180.00   0.0  0
 KLT  CONST_18  CL1  C3   C1   C2   180.00   0.0  0
 KLT  CONST_19  C5   C4   C3   CL1  180.00   0.0  0
 KLT  CONST_20  O3   C15  N2   C7   180.00   0.0  0
 KLT  CONST_21  H4   C4   C3   C1   180.00   0.0  0
 KLT  CONST_22  H5   C5   C6   C2   180.00   0.0  0
 KLT  CONST_23  H2   C2   C1   C3   180.00   0.0  0
 KLT  CONST_24  H10  C10  C9   C7     0.00   0.0  0
 KLT  CONST_25  H11  C11  C10  C9   180.00   0.0  0
 KLT  CONST_26  H13  C13  C14  C9   180.00   0.0  0
 KLT  CONST_27  H12  C12  C11  C10  180.00   0.0  0
 KLT  CONST_28  HN2  N2   C15  C14  180.00   0.0  0
 KLT  Var_01    C2   C1   S1   O1   112.55  30.0  2
 KLT  Var_02    HN1  N1   S1   C1   -68.69  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
 KLT  chir_01  C7  C6  C9  N2  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
 KLT  plan-1  S1   0.020
 KLT  plan-1  C1   0.020
 KLT  plan-1  C2   0.020
 KLT  plan-1  C3   0.020
 KLT  plan-1  CL1  0.020
 KLT  plan-1  C4   0.020
 KLT  plan-1  C5   0.020
 KLT  plan-1  C6   0.020
 KLT  plan-1  C7   0.020
 KLT  plan-1  H2   0.020
 KLT  plan-1  H4   0.020
 KLT  plan-1  H5   0.020
 KLT  plan-2  C7   0.020
 KLT  plan-2  C9   0.020
 KLT  plan-2  C10  0.020
 KLT  plan-2  C11  0.020
 KLT  plan-2  C12  0.020
 KLT  plan-2  C13  0.020
 KLT  plan-2  C14  0.020
 KLT  plan-2  C15  0.020
 KLT  plan-2  O3   0.020
 KLT  plan-2  N2   0.020
 KLT  plan-2  H10  0.020
 KLT  plan-2  H11  0.020
 KLT  plan-2  H12  0.020
 KLT  plan-2  H13  0.020
 KLT  plan-2  HN2  0.020

