# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 07:10:03 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: N-(2-aminoethyl)-5-(7H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCN[S](=O)(=O)c1sc(cc1)c2cnc3[nH]cccc23
#
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
 IE4  IE4  N-(2-aminoethyl)-5-(7H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-sulfonamide  ligand  35  21  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_IE4
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
 IE4  C20   C  CR16  0  -0.362   3.8215  -2.3661   0.9710
 IE4  C21   C  CR16  0  -0.236   2.7617  -1.5136   0.6530
 IE4  C11   C  CR15  0  -0.253   0.1701   1.9225  -1.2497
 IE4  C10   C  CR15  0  -0.128  -1.2027   1.9596  -0.9381
 IE4  C19   C  CR16  0   0.016   5.1171  -2.0086   0.6689
 IE4  C15   C  CR15  0  -0.140   3.2854   1.6563  -0.9894
 IE4  C22   C  CR56  0  -0.011   3.0354  -0.3054   0.0386
 IE4  C14   C  CR5   0   0.043   2.3086   0.8179  -0.4587
 IE4  C12   C  CR5   0  -0.254   0.8920   1.0700  -0.4427
 IE4  C17   C  CR56  0   0.479   4.3968   0.0171  -0.2688
 IE4  C09   C  CR5   0  -0.457  -1.5189   1.1350   0.1039
 IE4  C04   C  CH2   0  -0.293  -3.1193  -1.6900  -0.2453
 IE4  C03   C  CH2   0  -0.289  -4.1091  -2.7420  -0.7224
 IE4  N18   N  NR16  0  -0.624   5.3775  -0.8438   0.0616
 IE4  N16   N  N     0  -0.473   4.5479   1.1831  -0.8795
 IE4  N05   N  NC1   0  -0.717  -3.7868  -0.3941  -0.1586
 IE4  N02   N  NH2   0  -0.801  -3.4277  -4.0182  -0.8492
 IE4  O07   O  OS    0  -0.661  -2.8998   0.2593   2.0744
 IE4  O08   O  OS    0  -0.653  -3.9270   1.9785   0.5308
 IE4  S13   S  S2    0   0.264  -0.1372   0.3175   0.7217
 IE4  S06   S  S     0   1.372  -3.1044   0.8002   0.7407
 IE4  H20   H  HCR6  0   0.288   3.6408  -3.3143   1.4542
 IE4  H21   H  HCR6  0   0.268   1.7511  -1.8219   0.8897
 IE4  H19   H  HCR6  0   0.323   5.9692  -2.6297   0.8951
 IE4  H11   H  HCR5  0   0.267   0.6161   2.4948  -2.0508
 IE4  H10   H  HCR5  0   0.291  -1.9246   2.5643  -1.4685
 IE4  H18   H  HNR6  0   0.439   6.3362  -0.6013  -0.1561
 IE4  H15   H  HCR5  0   0.258   3.1077   2.6213  -1.4466
 IE4  H041  H  HCH2  0   0.259  -2.7557  -1.9696   0.7427
 IE4  H042  H  HCH2  0   0.238  -2.2572  -1.6492  -0.9208
 IE4  H031  H  HCH2  0   0.234  -4.9026  -2.8368   0.0207
 IE4  H032  H  HCH2  0   0.205  -4.5861  -2.3982  -1.6512
 IE4  H05   H  HNC1  0   0.409  -4.1053  -0.0413  -1.0556
 IE4  H021  H  HNH2  0   0.355  -4.1081  -4.7512  -0.9991
 IE4  H022  H  HNH2  0   0.345  -2.8445  -4.0107  -1.6765

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
 IE4  C20  C21   aromatic  1.397  0.020  1.397
 IE4  C20  C19   aromatic  1.378  0.020  1.378
 IE4  C21  C22   aromatic  1.383  0.020  1.383
 IE4  C11  C10   aromatic  1.408  0.020  1.408
 IE4  C11  C12   aromatic  1.378  0.020  1.378
 IE4  C10  C09   aromatic  1.366  0.020  1.366
 IE4  C19  N18   aromatic  1.339  0.020  1.339
 IE4  C15  C14   aromatic  1.392  0.020  1.392
 IE4  C15  N16   aromatic  1.353  0.020  1.353
 IE4  C22  C14   aromatic  1.427  0.020  1.427
 IE4  C22  C17   aromatic  1.432  0.020  1.432
 IE4  C14  C12   single    1.439  0.020  1.439
 IE4  C12  S13   aromatic  1.727  0.020  1.727
 IE4  C17  N18   aromatic  1.346  0.020  1.346
 IE4  C17  N16   aromatic  1.325  0.020  1.325
 IE4  C09  S13   aromatic  1.720  0.020  1.720
 IE4  C09  S06   single    1.741  0.020  1.741
 IE4  C04  C03   single    1.521  0.020  1.521
 IE4  C04  N05   single    1.460  0.020  1.460
 IE4  C03  N02   single    1.452  0.020  1.452
 IE4  N05  S06   single    1.643  0.020  1.643
 IE4  O07  S06   double    1.454  0.020  1.454
 IE4  O08  S06   double    1.452  0.020  1.452
 IE4  C20  H20   single    0.930  0.020  1.080
 IE4  C21  H21   single    0.930  0.020  1.080
 IE4  C19  H19   single    0.930  0.020  1.080
 IE4  C11  H11   single    0.930  0.020  1.080
 IE4  C10  H10   single    0.930  0.020  1.080
 IE4  N18  H18   single    0.860  0.020  1.020
 IE4  C15  H15   single    0.930  0.020  1.080
 IE4  C04  H041  single    0.970  0.020  1.090
 IE4  C04  H042  single    0.970  0.020  1.090
 IE4  C03  H031  single    0.970  0.020  1.090
 IE4  C03  H032  single    0.970  0.020  1.090
 IE4  N05  H05   single    0.890  0.020  1.040
 IE4  N02  H021  single    0.890  0.020  1.040
 IE4  N02  H022  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
 IE4  H20   C20  C19   118.92  3.000
 IE4  H20   C20  C21   120.73  3.000
 IE4  C19   C20  C21   120.35  3.000
 IE4  H21   C21  C22   122.04  3.000
 IE4  H21   C21  C20   118.99  3.000
 IE4  C22   C21  C20   118.96  3.000
 IE4  H11   C11  C12   123.06  3.000
 IE4  H11   C11  C10   123.52  3.000
 IE4  C12   C11  C10   113.41  3.000
 IE4  H10   C10  C09   123.89  3.000
 IE4  H10   C10  C11   123.87  3.000
 IE4  C09   C10  C11   112.25  3.000
 IE4  H19   C19  N18   116.26  3.000
 IE4  H19   C19  C20   123.20  3.000
 IE4  N18   C19  C20   120.53  3.000
 IE4  H15   C15  N16   119.96  3.000
 IE4  H15   C15  C14   125.64  3.000
 IE4  N16   C15  C14   114.40  3.000
 IE4  C17   C22  C14   103.41  3.000
 IE4  C17   C22  C21   118.70  3.000
 IE4  C14   C22  C21   137.87  3.000
 IE4  C12   C14  C22   129.44  3.000
 IE4  C12   C14  C15   126.11  3.000
 IE4  C22   C14  C15   104.45  3.000
 IE4  S13   C12  C14   121.19  3.000
 IE4  S13   C12  C11   110.63  3.000
 IE4  C14   C12  C11   128.14  3.000
 IE4  N16   C17  N18   126.36  3.000
 IE4  N16   C17  C22   113.92  3.000
 IE4  N18   C17  C22   119.72  3.000
 IE4  S06   C09  S13   120.58  3.000
 IE4  S06   C09  C10   127.29  3.000
 IE4  S13   C09  C10   112.02  3.000
 IE4  H042  C04  H041  107.82  3.000
 IE4  H042  C04  N05   111.29  3.000
 IE4  H041  C04  N05   109.06  3.000
 IE4  H042  C04  C03   110.14  3.000
 IE4  H041  C04  C03   108.92  3.000
 IE4  N05   C04  C03   109.57  3.000
 IE4  H032  C03  H031  106.68  3.000
 IE4  H032  C03  N02   113.87  3.000
 IE4  H031  C03  N02   108.92  3.000
 IE4  H032  C03  C04   109.34  3.000
 IE4  H031  C03  C04   108.64  3.000
 IE4  N02   C03  C04   109.26  3.000
 IE4  H18   N18  C17   118.94  3.000
 IE4  H18   N18  C19   119.33  3.000
 IE4  C17   N18  C19   121.73  3.000
 IE4  C17   N16  C15   103.82  3.000
 IE4  H05   N05  S06   111.18  3.000
 IE4  H05   N05  C04   113.54  3.000
 IE4  S06   N05  C04   119.18  3.000
 IE4  H022  N02  H021  105.77  3.000
 IE4  H022  N02  C03   109.58  3.000
 IE4  H021  N02  C03   109.53  3.000
 IE4  C09   S13  C12    91.69  3.000
 IE4  O08   S06  O07   120.95  3.000
 IE4  O08   S06  N05   105.98  3.000
 IE4  O07   S06  N05   106.86  3.000
 IE4  O08   S06  C09   107.88  3.000
 IE4  O07   S06  C09   106.19  3.000
 IE4  N05   S06  C09   108.53  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
 IE4  CONST_01  C14   C22  C21  C20  180.00   0.0  0
 IE4  CONST_02  C17   C22  C21  C20    0.00   0.0  0
 IE4  CONST_03  C17   N18  C19  C20    0.00   0.0  0
 IE4  CONST_04  N18   C19  C20  C21    0.00   0.0  0
 IE4  CONST_05  C15   C14  C22  C21  180.00   0.0  0
 IE4  CONST_06  C12   C14  C22  C21    0.00   0.0  0
 IE4  CONST_07  N18   C17  C22  C21    0.00   0.0  0
 IE4  CONST_08  N16   C17  C22  C21  180.00   0.0  0
 IE4  CONST_09  S13   C09  C10  C11    0.00   0.0  0
 IE4  CONST_12  C09   S13  C12  C11    0.00   0.0  0
 IE4  CONST_13  C14   C12  C11  C10  180.00   0.0  0
 IE4  CONST_14  S13   C12  C11  C10    0.00   0.0  0
 IE4  CONST_15  C12   S13  C09  C10    0.00   0.0  0
 IE4  CONST_16  C22   C21  C20  C19    0.00   0.0  0
 IE4  CONST_17  C22   C17  N18  C19    0.00   0.0  0
 IE4  CONST_18  N16   C17  N18  C19  180.00   0.0  0
 IE4  CONST_19  C17   C22  C14  C15    0.00   0.0  0
 IE4  CONST_21  C22   C17  N16  C15    0.00   0.0  0
 IE4  CONST_22  N18   C17  N16  C15  180.00   0.0  0
 IE4  CONST_23  N16   C15  C14  C22    0.00   0.0  0
 IE4  CONST_25  C17   N16  C15  C14    0.00   0.0  0
 IE4  CONST_26  N18   C17  C22  C14  180.00   0.0  0
 IE4  CONST_27  N16   C17  C22  C14    0.00   0.0  0
 IE4  CONST_28  C09   S13  C12  C14  180.00   0.0  0
 IE4  CONST_29  C09   C10  C11  C12    0.00   0.0  0
 IE4  CONST_30  N16   C15  C14  C12  180.00   0.0  0
 IE4  CONST_31  C17   C22  C14  C12  180.00   0.0  0
 IE4  CONST_32  S06   C09  C10  C11  180.00   0.0  0
 IE4  CONST_33  S06   C09  S13  C12  180.00   0.0  0
 IE4  CONST_34  H18   N18  C19  C20  180.00   0.0  0
 IE4  CONST_35  H19   C19  C20  C21  180.00   0.0  0
 IE4  CONST_36  H21   C21  C20  C19  180.00   0.0  0
 IE4  CONST_37  H20   C20  C21  C22  180.00   0.0  0
 IE4  CONST_38  H15   C15  C14  C22  180.00   0.0  0
 IE4  CONST_39  H11   C11  C12  C14    0.00   0.0  0
 IE4  CONST_40  H10   C10  C11  C12  180.00   0.0  0
 IE4  Var_01    N05   S06  C09  C10   84.29  30.0  2
 IE4  Var_02    C04   N05  S06  C09   59.33  30.0  2
 IE4  Var_03    S06   N05  C04  C03  161.71  30.0  3
 IE4  Var_04    N02   C03  C04  N05  178.10  30.0  3
 IE4  Var_05    H021  N02  C03  C04  169.65  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
 IE4  plan-1  C11  0.020
 IE4  plan-1  C10  0.020
 IE4  plan-1  C14  0.020
 IE4  plan-1  C12  0.020
 IE4  plan-1  C09  0.020
 IE4  plan-1  S13  0.020
 IE4  plan-1  S06  0.020
 IE4  plan-1  H11  0.020
 IE4  plan-1  H10  0.020
 IE4  plan-2  C20  0.020
 IE4  plan-2  C21  0.020
 IE4  plan-2  C19  0.020
 IE4  plan-2  C15  0.020
 IE4  plan-2  C22  0.020
 IE4  plan-2  C14  0.020
 IE4  plan-2  C12  0.020
 IE4  plan-2  C17  0.020
 IE4  plan-2  N18  0.020
 IE4  plan-2  N16  0.020
 IE4  plan-2  H20  0.020
 IE4  plan-2  H21  0.020
 IE4  plan-2  H19  0.020
 IE4  plan-2  H18  0.020
 IE4  plan-2  H15  0.020

