# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 16:56:05 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: N-(2,4-dimethoxy-5-{[(2R)-2-methyl-2,3-dihydro-1H-indol-1-yl]sulfonyl}phenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OC)c(cc1NC(C)=O)[S](=O)(=O)N2[C@H](C)Cc3ccccc23
#
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
 R82  R82  N-(2,4-dimethoxy-5-{[(2R)-2-methyl-2,3-dihydro-1H-indol-1-yl]sulfonyl}phenyl)acetamide  ligand  49  27  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R82
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
 R82  C1    C  CH3   0  -0.446   3.3524   3.3770   1.4417
 R82  O2    O  O2    0  -0.452   3.5311   2.0088   1.1122
 R82  C3    C  CR6   0   0.415   2.5311   1.3369   0.5434
 R82  C4    C  CR16  0  -0.541   1.3032   1.9072   0.2174
 R82  C5    C  CR6   0   0.500   0.3175   1.1377  -0.3894
 R82  O6    O  O2    0  -0.457  -0.8782   1.6007  -0.7424
 R82  C7    C  CH3   0  -0.442  -1.2935   2.8856  -0.3127
 R82  C8    C  CR6   0  -0.367   0.5612  -0.2175  -0.6419
 R82  C9    C  CR16  0  -0.253   1.7805  -0.7846  -0.2931
 R82  C10   C  CR6   0   0.236   2.7735  -0.0240   0.2897
 R82  N11   N  NH1   0  -0.723   4.0155  -0.5796   0.6411
 R82  C12   C  C     0   0.506   4.8420  -1.2010  -0.2368
 R82  O13   O  O     0  -0.481   4.5449  -1.3913  -1.4034
 R82  C14   C  CH3   0  -0.782   6.1606  -1.6442   0.3407
 R82  S15   S  S     0   1.371  -0.6850  -1.2248  -1.3855
 R82  O16   O  OS    0  -0.640  -1.1321  -0.6321  -2.6322
 R82  O17   O  OS    0  -0.648  -0.1626  -2.5824  -1.4002
 R82  N18   N  NR5   0  -0.691  -1.9776  -1.2553  -0.3519
 R82  C19   C  CR15  0  -0.132  -1.7432  -1.7332   1.0379
 R82  C20   C  CH3   0  -0.632  -2.4751  -3.0441   1.2537
 R82  C21   C  CH2   0  -0.485  -2.2872  -0.5911   1.9127
 R82  C22   C  CR56  0   0.043  -3.2393   0.1117   0.9919
 R82  C23   C  CR16  0  -0.337  -4.2346   1.0285   1.2717
 R82  C24   C  CR16  0  -0.257  -4.9853   1.5538   0.2231
 R82  C25   C  CR16  0  -0.273  -4.7419   1.1457  -1.0824
 R82  C26   C  CR16  0  -0.278  -3.7502   0.2138  -1.3736
 R82  C27   C  CR56  0   0.393  -2.9966  -0.2766  -0.3213
 R82  H11C  H  HCH3  0   0.240   3.1676   3.9850   0.5539
 R82  H12C  H  HCH3  0   0.240   2.5343   3.5170   2.1514
 R82  H13C  H  HCH3  0   0.271   4.2807   3.7010   1.9036
 R82  H4    H  HCR6  0   0.320   1.1220   2.9530   0.4181
 R82  H71C  H  HCH3  0   0.236  -1.2460   2.9777   0.7744
 R82  H72C  H  HCH3  0   0.243  -0.6952   3.6767  -0.7696
 R82  H73C  H  HCH3  0   0.270  -2.3267   2.9887  -0.6320
 R82  H9    H  HCR6  0   0.291   1.9516  -1.8375  -0.4628
 R82  H11   H  HNH1  0   0.408   4.3651  -0.3916   1.5678
 R82  H141  H  HCH3  0   0.252   6.2570  -1.4561   1.4081
 R82  H142  H  HCH3  0   0.270   6.2934  -2.7109   0.1630
 R82  H143  H  HCH3  0   0.271   6.9691  -1.1259  -0.1752
 R82  H19   H  HCR5  0   0.276  -0.6757  -1.8801   1.2093
 R82  H201  H  HCH3  0   0.241  -2.1105  -3.8087   0.5687
 R82  H202  H  HCH3  0   0.237  -2.3193  -3.3962   2.2738
 R82  H203  H  HCH3  0   0.229  -3.5483  -2.9237   1.0967
 R82  H211  H  HCH2  0   0.270  -2.7664  -0.9746   2.8144
 R82  H212  H  HCH2  0   0.266  -1.4876   0.0818   2.2350
 R82  H23   H  HCR6  0   0.252  -4.4279   1.3351   2.2923
 R82  H24   H  HCR6  0   0.253  -5.7694   2.2716   0.4255
 R82  H25   H  HCR6  0   0.255  -5.3418   1.5460  -1.8895
 R82  H26   H  HCR6  0   0.262  -3.5853  -0.1099  -2.3901

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
 R82  C1   O2    single    1.419  0.020  1.419
 R82  O2   C3    single    1.332  0.020  1.332
 R82  C3   C4    aromatic  1.393  0.020  1.393
 R82  C3   C10   aromatic  1.405  0.020  1.405
 R82  C4   C5    aromatic  1.390  0.020  1.390
 R82  C5   O6    single    1.330  0.020  1.330
 R82  C5   C8    aromatic  1.400  0.020  1.400
 R82  O6   C7    single    1.417  0.020  1.417
 R82  C8   C9    aromatic  1.389  0.020  1.389
 R82  C8   S15   single    1.767  0.020  1.767
 R82  C9   C10   aromatic  1.380  0.020  1.380
 R82  C10  N11   single    1.405  0.020  1.405
 R82  N11  C12   single    1.356  0.020  1.356
 R82  C12  O13   double    1.219  0.020  1.219
 R82  C12  C14   single    1.506  0.020  1.506
 R82  S15  O16   double    1.451  0.020  1.451
 R82  S15  O17   double    1.455  0.020  1.455
 R82  S15  N18   single    1.655  0.020  1.655
 R82  N18  C19   single    1.488  0.020  1.488
 R82  N18  C27   single    1.413  0.020  1.413
 R82  C19  C20   single    1.517  0.020  1.517
 R82  C19  C21   single    1.538  0.020  1.538
 R82  C21  C22   single    1.499  0.020  1.499
 R82  C22  C23   aromatic  1.382  0.020  1.382
 R82  C22  C27   aromatic  1.391  0.020  1.391
 R82  C23  C24   aromatic  1.392  0.020  1.392
 R82  C24  C25   aromatic  1.389  0.020  1.389
 R82  C25  C26   aromatic  1.392  0.020  1.392
 R82  C26  C27   aromatic  1.384  0.020  1.384
 R82  C1   H11C  single    0.970  0.020  1.090
 R82  C1   H12C  single    0.970  0.020  1.090
 R82  C1   H13C  single    0.970  0.020  1.090
 R82  C4   H4    single    0.930  0.020  1.080
 R82  C7   H71C  single    0.970  0.020  1.090
 R82  C7   H72C  single    0.970  0.020  1.090
 R82  C7   H73C  single    0.970  0.020  1.090
 R82  C9   H9    single    0.930  0.020  1.080
 R82  N11  H11   single    0.860  0.020  1.020
 R82  C14  H141  single    0.970  0.020  1.090
 R82  C14  H142  single    0.970  0.020  1.090
 R82  C14  H143  single    0.970  0.020  1.090
 R82  C19  H19   single    0.970  0.020  1.090
 R82  C20  H201  single    0.970  0.020  1.090
 R82  C20  H202  single    0.970  0.020  1.090
 R82  C20  H203  single    0.970  0.020  1.090
 R82  C21  H211  single    0.970  0.020  1.090
 R82  C21  H212  single    0.970  0.020  1.090
 R82  C23  H23   single    0.930  0.020  1.080
 R82  C24  H24   single    0.930  0.020  1.080
 R82  C25  H25   single    0.930  0.020  1.080
 R82  C26  H26   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
 R82  H13C  C1   H12C  109.00  3.000
 R82  H13C  C1   H11C  108.92  3.000
 R82  H12C  C1   H11C  109.28  3.000
 R82  H13C  C1   O2    106.19  3.000
 R82  H12C  C1   O2    111.65  3.000
 R82  H11C  C1   O2    111.69  3.000
 R82  C3    O2   C1    119.41  3.000
 R82  C10   C3   C4    120.42  3.000
 R82  C10   C3   O2    115.84  3.000
 R82  C4    C3   O2    123.73  3.000
 R82  H4    C4   C5    119.88  3.000
 R82  H4    C4   C3    120.06  3.000
 R82  C5    C4   C3    120.05  3.000
 R82  C8    C5   O6    116.47  3.000
 R82  C8    C5   C4    119.42  3.000
 R82  O6    C5   C4    124.11  3.000
 R82  C7    O6   C5    119.91  3.000
 R82  H73C  C7   H72C  109.23  3.000
 R82  H73C  C7   H71C  109.02  3.000
 R82  H72C  C7   H71C  109.37  3.000
 R82  H73C  C7   O6    106.00  3.000
 R82  H72C  C7   O6    111.68  3.000
 R82  H71C  C7   O6    111.44  3.000
 R82  S15   C8   C9    119.47  3.000
 R82  S15   C8   C5    120.34  3.000
 R82  C9    C8   C5    120.18  3.000
 R82  H9    C9   C10   119.32  3.000
 R82  H9    C9   C8    119.84  3.000
 R82  C10   C9   C8    120.84  3.000
 R82  N11   C10  C9    121.58  3.000
 R82  N11   C10  C3    119.35  3.000
 R82  C9    C10  C3    119.07  3.000
 R82  H11   N11  C12   117.97  3.000
 R82  H11   N11  C10   117.56  3.000
 R82  C12   N11  C10   123.90  3.000
 R82  C14   C12  O13   122.30  3.000
 R82  C14   C12  N11   114.84  3.000
 R82  O13   C12  N11   122.86  3.000
 R82  H143  C14  H142  107.33  3.000
 R82  H143  C14  H141  108.44  3.000
 R82  H142  C14  H141  108.57  3.000
 R82  H143  C14  C12   109.15  3.000
 R82  H142  C14  C12   109.41  3.000
 R82  H141  C14  C12   113.75  3.000
 R82  N18   S15  O17   105.64  3.000
 R82  N18   S15  O16   107.66  3.000
 R82  O17   S15  O16   118.89  3.000
 R82  N18   S15  C8    107.37  3.000
 R82  O17   S15  C8    106.45  3.000
 R82  O16   S15  C8    110.25  3.000
 R82  C27   N18  C19   108.41  3.000
 R82  C27   N18  S15   124.32  3.000
 R82  C19   N18  S15   117.78  3.000
 R82  H19   C19  C21   110.90  3.000
 R82  H19   C19  C20   109.48  3.000
 R82  C21   C19  C20   112.97  3.000
 R82  H19   C19  N18   110.12  3.000
 R82  C21   C19  N18   103.71  3.000
 R82  C20   C19  N18   109.53  3.000
 R82  H203  C20  H202  108.10  3.000
 R82  H203  C20  H201  108.43  3.000
 R82  H202  C20  H201  108.29  3.000
 R82  H203  C20  C19   111.02  3.000
 R82  H202  C20  C19   110.07  3.000
 R82  H201  C20  C19   110.83  3.000
 R82  H212  C21  H211  107.09  3.000
 R82  H212  C21  C22   110.91  3.000
 R82  H211  C21  C22   113.17  3.000
 R82  H212  C21  C19   111.46  3.000
 R82  H211  C21  C19   111.38  3.000
 R82  C22   C21  C19   102.91  3.000
 R82  C27   C22  C23   120.14  3.000
 R82  C27   C22  C21   109.77  3.000
 R82  C23   C22  C21   130.09  3.000
 R82  H23   C23  C24   120.44  3.000
 R82  H23   C23  C22   120.47  3.000
 R82  C24   C23  C22   119.09  3.000
 R82  H24   C24  C25   119.84  3.000
 R82  H24   C24  C23   120.00  3.000
 R82  C25   C24  C23   120.15  3.000
 R82  H25   C25  C26   119.11  3.000
 R82  H25   C25  C24   119.67  3.000
 R82  C26   C25  C24   121.21  3.000
 R82  H26   C26  C27   121.76  3.000
 R82  H26   C26  C25   120.45  3.000
 R82  C27   C26  C25   117.79  3.000
 R82  C26   C27  C22   121.60  3.000
 R82  C26   C27  N18   128.43  3.000
 R82  C22   C27  N18   109.85  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
 R82  CONST_01  C8    C5   C4   C3     0.00   0.0  0
 R82  CONST_02  C8    C9   C10  C3     0.00   0.0  0
 R82  CONST_03  C9    C10  C3   C4     0.00   0.0  0
 R82  CONST_04  C9    C8   C5   C4     0.00   0.0  0
 R82  CONST_05  C10   C3   C4   C5     0.00   0.0  0
 R82  CONST_06  C10   C9   C8   C5     0.00   0.0  0
 R82  CONST_07  C25   C24  C23  C22    0.00   0.0  0
 R82  CONST_08  C25   C26  C27  C22    0.00   0.0  0
 R82  CONST_09  C26   C27  C22  C23    0.00   0.0  0
 R82  CONST_10  C26   C25  C24  C23    0.00   0.0  0
 R82  CONST_11  C27   C22  C23  C24    0.00   0.0  0
 R82  CONST_12  C27   C26  C25  C24    0.00   0.0  0
 R82  CONST_13  C5    C4   C3   O2   180.00   0.0  0
 R82  CONST_14  C9    C10  C3   O2   180.00   0.0  0
 R82  CONST_15  O6    C5   C4   C3   180.00   0.0  0
 R82  CONST_16  N11   C10  C3   C4   180.00   0.0  0
 R82  CONST_17  S15   C8   C5   C4   180.00   0.0  0
 R82  CONST_18  C9    C8   C5   O6   180.00   0.0  0
 R82  CONST_19  N11   C10  C9   C8   180.00   0.0  0
 R82  CONST_20  S15   C8   C9   C10  180.00   0.0  0
 R82  CONST_21  H9    C9   C10  C3   180.00   0.0  0
 R82  CONST_22  H4    C4   C5   C8   180.00   0.0  0
 R82  CONST_23  H26   C26  C27  N18    0.00   0.0  0
 R82  CONST_24  H23   C23  C22  C21    0.00   0.0  0
 R82  CONST_25  H24   C24  C23  C22  180.00   0.0  0
 R82  CONST_26  H25   C25  C24  C23  180.00   0.0  0
 R82  CONST_30  O13   C12  N11  C10    0.00   0.0  0
 R82  CONST_31  C14   C12  N11  C10  180.00   0.0  0
 R82  Var_01    C22   C27  N18  C19   12.33  30.0  1
 R82  Var_02    C23   C22  C21  C19  164.55  30.0  1
 R82  Var_03    N18   S15  C8   C5   -62.41  30.0  2
 R82  Var_04    C19   N18  S15  C8   -56.98  30.0  3
 R82  Var_05    C4    C3   O2   C1     1.42  30.0  2
 R82  Var_06    C8    C5   O6   C7   168.83  30.0  2
 R82  Var_07    H11C  C1   O2   C3   -62.41  30.0  3
 R82  Var_08    H71C  C7   O6   C5   -55.56  30.0  3
 R82  Var_09    H141  C14  C12  N11    3.23  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
 R82  chir_01  C19  N18  C20  C21  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
 R82  plan-1  O2   0.020
 R82  plan-1  C3   0.020
 R82  plan-1  C4   0.020
 R82  plan-1  C5   0.020
 R82  plan-1  O6   0.020
 R82  plan-1  C8   0.020
 R82  plan-1  C9   0.020
 R82  plan-1  C10  0.020
 R82  plan-1  N11  0.020
 R82  plan-1  S15  0.020
 R82  plan-1  H4   0.020
 R82  plan-1  H9   0.020
 R82  plan-2  N18  0.020
 R82  plan-2  C21  0.020
 R82  plan-2  C22  0.020
 R82  plan-2  C23  0.020
 R82  plan-2  C24  0.020
 R82  plan-2  C25  0.020
 R82  plan-2  C26  0.020
 R82  plan-2  C27  0.020
 R82  plan-2  H23  0.020
 R82  plan-2  H24  0.020
 R82  plan-2  H25  0.020
 R82  plan-2  H26  0.020
 R82  plan-3  C10  0.020
 R82  plan-3  N11  0.020
 R82  plan-3  C12  0.020
 R82  plan-3  O13  0.020
 R82  plan-3  C14  0.020
 R82  plan-3  H11  0.020

