# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 11:42:43 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)n2cc(CCC(O)=O)c3cc(OC)ccc23
#
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
 ET1  ET1  '3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid'  ligand  46  27  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ET1
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
 ET1  C13   C  CH2   0  -0.580   3.1129   1.3331  -1.3282
 ET1  C17   C  CR16  0  -0.220  -3.2241  -0.1534   0.5259
 ET1  C20   C  CR16  0  -0.328  -2.7554   1.9092  -1.2788
 ET1  C21   C  CR16  0  -0.210  -2.0993   1.9023  -0.0697
 ET1  N01   N  NR5   0  -0.725   0.0902   0.3074   1.8949
 ET1  C02   C  CR15  0  -0.092   1.1001   1.1857   1.4977
 ET1  C03   C  CR5   0   0.046   2.0267   0.5301   0.7637
 ET1  C04   C  CR56  0   0.077   1.5771  -0.8352   0.6456
 ET1  C05   C  CR56  0   0.353   0.3631  -0.9473   1.3424
 ET1  C06   C  CR6   0   0.406   1.4503  -3.1563   0.0768
 ET1  C07   C  CR16  0  -0.401   0.2318  -3.2505   0.7660
 ET1  C08   C  CR16  0  -0.268  -0.3174  -2.1518   1.4102
 ET1  C09   C  CR16  0  -0.488   2.1297  -1.9454   0.0182
 ET1  O10   O  O2    0  -0.477   2.0347  -4.1968  -0.5532
 ET1  C11   C  CH3   0  -0.436   1.4141  -5.4647  -0.4955
 ET1  C12   C  CH2   0  -0.541   3.2713   1.1002   0.1712
 ET1  C14   C  C     0   0.553   4.3646   1.8510  -1.9811
 ET1  C16   C  CR6   0  -0.217  -2.3340   0.8643   0.8324
 ET1  C18   C  CR16  0  -0.373  -3.8883  -0.1457  -0.6900
 ET1  C19   C  CR6   0   0.412  -3.6559   0.8846  -1.6019
 ET1  O22   O  OS    0  -0.625  -1.9936  -0.1902   3.2052
 ET1  O23   O  OS    0  -0.626  -1.2562   2.1847   2.8286
 ET1  O24   O  O     0  -0.444   5.4033   2.0734  -1.4104
 ET1  O25   O  OH1   0  -0.596   4.1971   2.0429  -3.2855
 ET1  O26   O  O2    0  -0.456  -4.2441   0.9782  -2.7951
 ET1  C27   C  CH3   0  -0.443  -5.1592  -0.0298  -3.1933
 ET1  H13   H  HCH2  0   0.287   2.8151   0.4131  -1.8396
 ET1  H13A  H  HCH2  0   0.289   2.3053   2.0464  -1.5161
 ET1  H20   H  HCR6  0   0.284  -2.5830   2.7086  -1.9874
 ET1  H21   H  HCR6  0   0.287  -1.4123   2.7050   0.1646
 ET1  H02   H  HCR5  0   0.310   1.0810   2.2192   1.8042
 ET1  H07   H  HCR6  0   0.283  -0.3023  -4.1886   0.8229
 ET1  H08   H  HCR6  0   0.277  -1.2429  -2.2681   1.9543
 ET1  H09   H  HCR6  0   0.255   3.0744  -1.8799  -0.5087
 ET1  H11   H  HCH3  0   0.259   2.0584  -6.1481  -1.0433
 ET1  H11A  H  HCH3  0   0.227   1.3140  -5.8260   0.5316
 ET1  H11B  H  HCH3  0   0.227   0.4273  -5.4618  -0.9663
 ET1  H12   H  HCH2  0   0.254   4.1076   0.4212   0.3547
 ET1  H12A  H  HCH2  0   0.264   3.5165   2.0405   0.6667
 ET1  H18   H  HCR6  0   0.298  -4.5814  -0.9464  -0.9052
 ET1  HO25  H  HOH1  0   0.479   5.0185   2.3727  -3.6798
 ET1  H27   H  HCH3  0   0.267  -5.5066   0.2477  -4.1845
 ET1  H27A  H  HCH3  0   0.238  -4.6806  -1.0100  -3.2456
 ET1  H27B  H  HCH3  0   0.238  -6.0171  -0.0861  -2.5199
 ET1  S15   S  S     0   1.380  -1.4431   0.8332   2.3407
 ET1  H17   H  HCR6  0   0.292  -3.4182  -0.9539   1.2262

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
 ET1  C13  C12   single    1.526  0.020  1.526
 ET1  C13  C14   single    1.504  0.020  1.504
 ET1  C13  H13   single    0.970  0.020  1.090
 ET1  C13  H13A  single    0.970  0.020  1.090
 ET1  C16  C17   aromatic  1.386  0.020  1.386
 ET1  C17  C18   aromatic  1.386  0.020  1.386
 ET1  C17  H17   single    0.930  0.020  1.080
 ET1  C21  C20   aromatic  1.376  0.020  1.376
 ET1  C20  C19   aromatic  1.402  0.020  1.402
 ET1  C20  H20   single    0.930  0.020  1.080
 ET1  C16  C21   aromatic  1.395  0.020  1.395
 ET1  C21  H21   single    0.930  0.020  1.080
 ET1  C05  N01   aromatic  1.398  0.020  1.398
 ET1  N01  C02   aromatic  1.396  0.020  1.396
 ET1  N01  S15   single    1.681  0.020  1.681
 ET1  C03  C02   aromatic  1.352  0.020  1.352
 ET1  C02  H02   single    0.930  0.020  1.080
 ET1  C04  C03   aromatic  1.442  0.020  1.442
 ET1  C03  C12   single    1.492  0.020  1.492
 ET1  C09  C04   aromatic  1.390  0.020  1.390
 ET1  C04  C05   aromatic  1.404  0.020  1.404
 ET1  C08  C05   aromatic  1.385  0.020  1.385
 ET1  O10  C06   single    1.349  0.020  1.349
 ET1  C06  C07   aromatic  1.403  0.020  1.403
 ET1  C06  C09   aromatic  1.390  0.020  1.390
 ET1  C07  C08   aromatic  1.387  0.020  1.387
 ET1  C07  H07   single    0.930  0.020  1.080
 ET1  C08  H08   single    0.930  0.020  1.080
 ET1  C09  H09   single    0.930  0.020  1.080
 ET1  O10  C11   single    1.413  0.020  1.413
 ET1  C11  H11   single    0.970  0.020  1.090
 ET1  C11  H11A  single    0.970  0.020  1.090
 ET1  C11  H11B  single    0.970  0.020  1.090
 ET1  C12  H12   single    0.970  0.020  1.090
 ET1  C12  H12A  single    0.970  0.020  1.090
 ET1  O24  C14   double    1.206  0.020  1.206
 ET1  C14  O25   single    1.329  0.020  1.329
 ET1  O23  S15   double    1.449  0.020  1.449
 ET1  O22  S15   double    1.448  0.020  1.448
 ET1  S15  C16   single    1.752  0.020  1.752
 ET1  C18  C19   aromatic  1.395  0.020  1.395
 ET1  C18  H18   single    0.930  0.020  1.080
 ET1  C19  O26   single    1.334  0.020  1.334
 ET1  O25  HO25  single    0.850  0.020  0.980
 ET1  O26  C27   single    1.418  0.020  1.418
 ET1  C27  H27   single    0.970  0.020  1.090
 ET1  C27  H27A  single    0.970  0.020  1.090
 ET1  C27  H27B  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
 ET1  H13A  C13  H13   105.49  3.000
 ET1  H13A  C13  C14   108.38  3.000
 ET1  H13   C13  C14   108.26  3.000
 ET1  H13A  C13  C12   110.19  3.000
 ET1  H13   C13  C12   111.06  3.000
 ET1  C14   C13  C12   113.13  3.000
 ET1  H17   C17  C18   119.11  3.000
 ET1  H17   C17  C16   121.04  3.000
 ET1  C18   C17  C16   119.85  3.000
 ET1  H20   C20  C19   119.43  3.000
 ET1  H20   C20  C21   120.22  3.000
 ET1  C19   C20  C21   120.35  3.000
 ET1  H21   C21  C16   121.25  3.000
 ET1  H21   C21  C20   119.30  3.000
 ET1  C16   C21  C20   119.46  3.000
 ET1  S15   N01  C05   124.31  3.000
 ET1  S15   N01  C02   122.58  3.000
 ET1  C05   N01  C02   108.12  3.000
 ET1  H02   C02  C03   129.15  3.000
 ET1  H02   C02  N01   120.62  3.000
 ET1  C03   C02  N01   110.19  3.000
 ET1  C12   C03  C04   126.11  3.000
 ET1  C12   C03  C02   127.03  3.000
 ET1  C04   C03  C02   106.85  3.000
 ET1  C09   C04  C05   120.27  3.000
 ET1  C05   C04  C03   107.73  3.000
 ET1  C09   C04  C03   132.00  3.000
 ET1  C08   C05  C04   121.23  3.000
 ET1  C08   C05  N01   131.71  3.000
 ET1  C04   C05  N01   107.05  3.000
 ET1  O10   C06  C09   116.13  3.000
 ET1  C09   C06  C07   120.25  3.000
 ET1  O10   C06  C07   123.62  3.000
 ET1  H07   C07  C08   117.86  3.000
 ET1  H07   C07  C06   120.88  3.000
 ET1  C08   C07  C06   121.26  3.000
 ET1  H08   C08  C07   119.21  3.000
 ET1  H08   C08  C05   122.64  3.000
 ET1  C07   C08  C05   118.14  3.000
 ET1  H09   C09  C06   119.96  3.000
 ET1  H09   C09  C04   121.19  3.000
 ET1  C06   C09  C04   118.85  3.000
 ET1  C11   O10  C06   118.86  3.000
 ET1  H11B  C11  H11A  108.82  3.000
 ET1  H11B  C11  H11   108.63  3.000
 ET1  H11A  C11  H11   108.65  3.000
 ET1  H11B  C11  O10   112.12  3.000
 ET1  H11A  C11  O10   112.03  3.000
 ET1  H11   C11  O10   106.45  3.000
 ET1  H12A  C12  H12   106.70  3.000
 ET1  H12A  C12  C03   109.67  3.000
 ET1  H12   C12  C03   109.53  3.000
 ET1  H12A  C12  C13   109.77  3.000
 ET1  H12   C12  C13   109.84  3.000
 ET1  C03   C12  C13   111.22  3.000
 ET1  O25   C14  O24   123.12  3.000
 ET1  O25   C14  C13   111.78  3.000
 ET1  O24   C14  C13   125.10  3.000
 ET1  S15   C16  C21   118.96  3.000
 ET1  S15   C16  C17   120.25  3.000
 ET1  C21   C16  C17   120.75  3.000
 ET1  H18   C18  C19   121.59  3.000
 ET1  H18   C18  C17   118.56  3.000
 ET1  C19   C18  C17   119.85  3.000
 ET1  O26   C19  C18   124.27  3.000
 ET1  O26   C19  C20   115.99  3.000
 ET1  C18   C19  C20   119.74  3.000
 ET1  HO25  O25  C14   109.99  3.000
 ET1  C27   O26  C19   119.07  3.000
 ET1  H27B  C27  H27A  109.12  3.000
 ET1  H27B  C27  H27   108.94  3.000
 ET1  H27A  C27  H27   109.00  3.000
 ET1  H27B  C27  O26   111.74  3.000
 ET1  H27A  C27  O26   111.63  3.000
 ET1  H27   C27  O26   106.32  3.000
 ET1  O23   S15  O22   120.47  3.000
 ET1  O22   S15  C16   109.46  3.000
 ET1  O23   S15  C16   109.81  3.000
 ET1  C16   S15  N01   103.95  3.000
 ET1  O22   S15  N01   106.50  3.000
 ET1  O23   S15  N01   105.27  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
 ET1  CONST_01  C20   C21  C16  C17     0.00   0.0  0
 ET1  CONST_02  C20   C19  C18  C17     0.00   0.0  0
 ET1  CONST_03  C18   C19  C20  C21     0.00   0.0  0
 ET1  CONST_04  C18   C17  C16  C21     0.00   0.0  0
 ET1  CONST_05  C03   C04  C05  N01     0.00   0.0  0
 ET1  CONST_06  C09   C04  C05  N01   180.00   0.0  0
 ET1  CONST_07  C07   C08  C05  N01   180.00   0.0  0
 ET1  CONST_08  C04   C03  C02  N01     0.00   0.0  0
 ET1  CONST_09  C04   C05  N01  C02     0.00   0.0  0
 ET1  CONST_10  C08   C05  N01  C02   180.00   0.0  0
 ET1  CONST_11  C09   C04  C03  C02   180.00   0.0  0
 ET1  CONST_12  C05   C04  C03  C02     0.00   0.0  0
 ET1  CONST_13  C05   N01  C02  C03     0.00   0.0  0
 ET1  CONST_14  C06   C09  C04  C03   180.00   0.0  0
 ET1  CONST_15  C08   C05  C04  C03   180.00   0.0  0
 ET1  CONST_16  C07   C06  C09  C04     0.00   0.0  0
 ET1  CONST_17  C07   C08  C05  C04     0.00   0.0  0
 ET1  CONST_18  C06   C09  C04  C05     0.00   0.0  0
 ET1  CONST_19  C06   C07  C08  C05     0.00   0.0  0
 ET1  CONST_20  C09   C04  C05  C08     0.00   0.0  0
 ET1  CONST_21  C09   C06  C07  C08     0.00   0.0  0
 ET1  CONST_22  C19   C18  C17  C16     0.00   0.0  0
 ET1  CONST_23  C19   C20  C21  C16     0.00   0.0  0
 ET1  CONST_24  O26   C19  C18  C17   180.00   0.0  0
 ET1  CONST_25  S15   C16  C21  C20   180.00   0.0  0
 ET1  CONST_26  O26   C19  C20  C21   180.00   0.0  0
 ET1  CONST_27  C12   C03  C02  N01   180.00   0.0  0
 ET1  CONST_29  O10   C06  C09  C04   180.00   0.0  0
 ET1  CONST_31  C12   C03  C04  C05   180.00   0.0  0
 ET1  CONST_33  O10   C06  C07  C08   180.00   0.0  0
 ET1  CONST_34  C12   C03  C04  C09     0.00   0.0  0
 ET1  CONST_35  C18   C17  C16  S15   180.00   0.0  0
 ET1  CONST_36  H21   C21  C16  C17   180.00   0.0  0
 ET1  CONST_37  H18   C18  C19  C20   180.00   0.0  0
 ET1  CONST_38  H17   C17  C16  C21   180.00   0.0  0
 ET1  CONST_39  H08   C08  C05  N01     0.00   0.0  0
 ET1  CONST_40  H09   C09  C04  C03     0.00   0.0  0
 ET1  CONST_41  H02   C02  C03  C04   180.00   0.0  0
 ET1  CONST_42  H07   C07  C08  C05   180.00   0.0  0
 ET1  CONST_43  H20   C20  C21  C16   180.00   0.0  0
 ET1  CONST_44  HO25  O25  C14  C13   180.00   0.0  0
 ET1  Var_01    N01   S15  C16  C17   102.11  30.0  1
 ET1  Var_02    C16   S15  N01  C02    88.74  30.0  2
 ET1  Var_03    C02   C03  C12  C13  -103.24  30.0  3
 ET1  Var_04    C14   C13  C12  C03  -177.45  30.0  1
 ET1  Var_05    H11   C11  O10  C06  -178.76  30.0  3
 ET1  Var_06    H27   C27  O26  C19  -179.87  30.0  3
 ET1  Var_07    O24   C14  C13  C12    -0.13  30.0  3

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
 ET1  plan-1  C17   0.020
 ET1  plan-1  C20   0.020
 ET1  plan-1  C21   0.020
 ET1  plan-1  C16   0.020
 ET1  plan-1  C18   0.020
 ET1  plan-1  C19   0.020
 ET1  plan-1  O26   0.020
 ET1  plan-1  H20   0.020
 ET1  plan-1  H21   0.020
 ET1  plan-1  H18   0.020
 ET1  plan-1  S15   0.020
 ET1  plan-1  H17   0.020
 ET1  plan-2  N01   0.020
 ET1  plan-2  C02   0.020
 ET1  plan-2  C03   0.020
 ET1  plan-2  C04   0.020
 ET1  plan-2  C05   0.020
 ET1  plan-2  C06   0.020
 ET1  plan-2  C07   0.020
 ET1  plan-2  C08   0.020
 ET1  plan-2  C09   0.020
 ET1  plan-2  O10   0.020
 ET1  plan-2  C12   0.020
 ET1  plan-2  H02   0.020
 ET1  plan-2  H07   0.020
 ET1  plan-2  H08   0.020
 ET1  plan-2  H09   0.020
 ET1  plan-2  S15   0.020
 ET1  plan-3  C13   0.020
 ET1  plan-3  C14   0.020
 ET1  plan-3  O24   0.020
 ET1  plan-3  O25   0.020
 ET1  plan-3  HO25  0.020

