# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 10:35:26 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 2-[3-(methylsulfonylamino)phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Nc1cccc(CC(=O)Nc2scc(n2)c3c[nH]c4ncccc34)c1
#
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
 6U1  6U1  2-[3-(methylsulfonylamino)phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide  ligand  46  29  .  2022-07-23  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_6U1
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
 6U1  C1   C  CH3   0  -0.796  -6.4164   1.9443  -1.5977
 6U1  C6   C  CR6   0   0.288  -5.0236  -0.1984   0.4613
 6U1  C8   C  CR16  0  -0.244  -4.6334   0.0056   2.8163
 6U1  C9   C  CR16  0  -0.301  -3.3508   0.4756   2.5675
 6U1  C11  C  CR16  0  -0.325  -3.7434   0.2815   0.2128
 6U1  C18  C  CR5   0   0.338   3.8618  -1.0858  -0.1898
 6U1  C21  C  CR5   0  -0.074   5.2621  -0.7750  -0.4219
 6U1  C25  C  CR56  0   0.468   7.2677   0.3063  -0.6201
 6U1  C26  C  CR56  0   0.001   5.9034   0.5036  -0.3032
 6U1  C28  C  CR16  0  -0.338   6.5051   2.7789   0.0261
 6U1  S2   S  S     0   1.317  -7.1359   0.4147  -1.0483
 6U1  O3   O  OS    0  -0.655  -7.9045   0.6814   0.1550
 6U1  O4   O  OS    0  -0.665  -7.7722  -0.2375  -2.1802
 6U1  N5   N  NC1   0  -0.822  -5.8658  -0.5706  -0.6191
 6U1  C7   C  CR16  0  -0.267  -5.4721  -0.3436   1.7698
 6U1  C10  C  CR6   0   0.152  -2.8937   0.6115   1.2621
 6U1  C13  C  C     0   0.579  -0.5417  -0.0405   0.7210
 6U1  O14  O  O     0  -0.439  -0.8614  -1.2101   0.6607
 6U1  N15  N  NH1   0  -0.701   0.7509   0.3506   0.5457
 6U1  C16  C  CR5   0   0.291   1.7911  -0.4998   0.2619
 6U1  N17  N  N     0  -0.455   2.9931  -0.0596   0.0846
 6U1  C19  C  CR15  0  -0.624   3.2862  -2.3201  -0.2126
 6U1  S20  S  S2    0   0.242   1.5991  -2.2101   0.1126
 6U1  C22  C  CR15  0  -0.053   6.2441  -1.6560  -0.7984
 6U1  N23  N  NR15  0  -0.663   7.4369  -1.0121  -0.9151
 6U1  C27  C  CR16  0  -0.250   5.5239   1.8029   0.0321
 6U1  C29  C  CR16  0  -0.091   7.8225   2.4472  -0.3079
 6U1  N30  N  N     0  -0.424   8.2189   1.2252  -0.6313
 6U1  H1   H  HCH3  0   0.311  -7.2293   2.6018  -1.9020
 6U1  H2   H  HCH3  0   0.293  -5.8621   2.4014  -0.7812
 6U1  H3   H  HCH3  0   0.296  -5.7585   1.7497  -2.4415
 6U1  H4   H  HCR6  0   0.264  -4.9779  -0.1034   3.8360
 6U1  H5   H  HCR6  0   0.258  -2.7030   0.7351   3.3960
 6U1  H6   H  HCR6  0   0.266  -3.4065   0.3999  -0.8113
 6U1  H7   H  HCH2  0   0.314  -1.4949   1.7520   0.1013
 6U1  H8   H  HCH2  0   0.310  -1.1248   1.6976   1.8082
 6U1  H9   H  HCR6  0   0.263   6.2645   3.8029   0.2764
 6U1  H10  H  HNC1  0   0.421  -5.3765  -0.9239  -1.4351
 6U1  H11  H  HCR6  0   0.268  -6.4587  -0.7379   1.9675
 6U1  H12  H  HNH1  0   0.430   0.9907   1.3314   0.5946
 6U1  H13  H  HCR5  0   0.291   3.7492  -3.2764  -0.3983
 6U1  H14  H  HCR5  0   0.293   6.1766  -2.7140  -0.9965
 6U1  H24  H  HNR5  0   0.415   8.3067  -1.4443  -1.1816
 6U1  H15  H  HCR6  0   0.262   4.5004   2.0401   0.2849
 6U1  H16  H  HCR6  0   0.257   8.5857   3.2168  -0.3102
 6U1  C12  C  CH2   0  -0.704  -1.5050   1.0971   0.9780

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
 6U1  N23  C22  aromatic  1.360  0.020  1.360
 6U1  N23  C25  aromatic  1.362  0.020  1.362
 6U1  N30  C25  aromatic  1.323  0.020  1.323
 6U1  N30  C29  aromatic  1.325  0.020  1.325
 6U1  C22  C21  aromatic  1.372  0.020  1.372
 6U1  C25  C26  aromatic  1.414  0.020  1.414
 6U1  C29  C28  aromatic  1.399  0.020  1.399
 6U1  C21  C26  aromatic  1.435  0.020  1.435
 6U1  C21  C18  single    1.453  0.020  1.453
 6U1  C26  C27  aromatic  1.394  0.020  1.394
 6U1  C28  C27  aromatic  1.384  0.020  1.384
 6U1  C19  C18  aromatic  1.362  0.020  1.362
 6U1  C19  S20  aromatic  1.722  0.020  1.722
 6U1  C18  N17  aromatic  1.372  0.020  1.372
 6U1  N17  C16  aromatic  1.292  0.020  1.292
 6U1  S20  C16  aromatic  1.728  0.020  1.728
 6U1  C16  N15  single    1.373  0.020  1.373
 6U1  N15  C13  single    1.362  0.020  1.362
 6U1  O14  C13  double    1.214  0.020  1.214
 6U1  C13  C12  single    1.513  0.020  1.513
 6U1  C12  C10  single    1.498  0.020  1.498
 6U1  C10  C9   aromatic  1.390  0.020  1.390
 6U1  C10  C11  aromatic  1.390  0.020  1.390
 6U1  C9   C8   aromatic  1.388  0.020  1.388
 6U1  C11  C6   aromatic  1.390  0.020  1.390
 6U1  C8   C7   aromatic  1.386  0.020  1.386
 6U1  C6   C7   aromatic  1.391  0.020  1.391
 6U1  C6   N5   single    1.420  0.020  1.420
 6U1  N5   S2   single    1.664  0.020  1.664
 6U1  S2   O4   double    1.453  0.020  1.453
 6U1  S2   C1   single    1.777  0.020  1.777
 6U1  S2   O3   double    1.452  0.020  1.452
 6U1  C1   H1   single    0.970  0.020  1.090
 6U1  C1   H2   single    0.970  0.020  1.090
 6U1  C1   H3   single    0.970  0.020  1.090
 6U1  C8   H4   single    0.930  0.020  1.080
 6U1  C9   H5   single    0.930  0.020  1.080
 6U1  C11  H6   single    0.930  0.020  1.080
 6U1  C12  H7   single    0.970  0.020  1.090
 6U1  C12  H8   single    0.970  0.020  1.090
 6U1  C28  H9   single    0.930  0.020  1.080
 6U1  N5   H10  single    0.890  0.020  1.040
 6U1  C7   H11  single    0.930  0.020  1.080
 6U1  N15  H12  single    0.860  0.020  1.020
 6U1  C19  H13  single    0.930  0.020  1.080
 6U1  C22  H14  single    0.930  0.020  1.080
 6U1  N23  H24  single    0.860  0.020  1.020
 6U1  C27  H15  single    0.930  0.020  1.080
 6U1  C29  H16  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
 6U1  H3   C1   H2   110.46  3.000
 6U1  H3   C1   H1   110.05  3.000
 6U1  H2   C1   H1   109.66  3.000
 6U1  H3   C1   S2   109.31  3.000
 6U1  H2   C1   S2   109.63  3.000
 6U1  H1   C1   S2   107.68  3.000
 6U1  C7   C6   N5   119.83  3.000
 6U1  N5   C6   C11  120.07  3.000
 6U1  C7   C6   C11  120.09  3.000
 6U1  H4   C8   C7   119.58  3.000
 6U1  H4   C8   C9   119.81  3.000
 6U1  C7   C8   C9   120.60  3.000
 6U1  H5   C9   C10  119.89  3.000
 6U1  H5   C9   C8   119.77  3.000
 6U1  C10  C9   C8   120.34  3.000
 6U1  H6   C11  C10  119.80  3.000
 6U1  H6   C11  C6   119.52  3.000
 6U1  C10  C11  C6   120.67  3.000
 6U1  C19  C18  N17  114.42  3.000
 6U1  N17  C18  C21  118.82  3.000
 6U1  C19  C18  C21  126.76  3.000
 6U1  C22  C21  C26  105.95  3.000
 6U1  C26  C21  C18  127.44  3.000
 6U1  C22  C21  C18  126.61  3.000
 6U1  N30  C25  N23  125.56  3.000
 6U1  N30  C25  C26  126.77  3.000
 6U1  N23  C25  C26  107.67  3.000
 6U1  C27  C26  C25  116.51  3.000
 6U1  C27  C26  C21  136.74  3.000
 6U1  C25  C26  C21  106.75  3.000
 6U1  H9   C28  C29  119.31  3.000
 6U1  H9   C28  C27  120.60  3.000
 6U1  C29  C28  C27  120.09  3.000
 6U1  N5   S2   O4   105.63  3.000
 6U1  O4   S2   O3   119.74  3.000
 6U1  N5   S2   O3   107.40  3.000
 6U1  O3   S2   C1   108.20  3.000
 6U1  O4   S2   C1   108.83  3.000
 6U1  N5   S2   C1   106.28  3.000
 6U1  H10  N5   S2   111.52  3.000
 6U1  H10  N5   C6   114.66  3.000
 6U1  S2   N5   C6   119.60  3.000
 6U1  H11  C7   C8   120.42  3.000
 6U1  H11  C7   C6   120.30  3.000
 6U1  C8   C7   C6   119.27  3.000
 6U1  C12  C10  C11  120.03  3.000
 6U1  C11  C10  C9   119.00  3.000
 6U1  C12  C10  C9   120.97  3.000
 6U1  N15  C13  O14  121.35  3.000
 6U1  O14  C13  C12  124.42  3.000
 6U1  N15  C13  C12  114.22  3.000
 6U1  H12  N15  C16  115.54  3.000
 6U1  H12  N15  C13  119.84  3.000
 6U1  C16  N15  C13  124.59  3.000
 6U1  S20  C16  N17  115.39  3.000
 6U1  S20  C16  N15  123.15  3.000
 6U1  N17  C16  N15  121.46  3.000
 6U1  C16  N17  C18  111.19  3.000
 6U1  H13  C19  S20  120.65  3.000
 6U1  H13  C19  C18  128.68  3.000
 6U1  S20  C19  C18  110.68  3.000
 6U1  C19  S20  C16   88.32  3.000
 6U1  H14  C22  N23  120.23  3.000
 6U1  H14  C22  C21  129.46  3.000
 6U1  N23  C22  C21  110.31  3.000
 6U1  H24  N23  C22  125.23  3.000
 6U1  H24  N23  C25  125.46  3.000
 6U1  C22  N23  C25  109.31  3.000
 6U1  H15  C27  C28  121.18  3.000
 6U1  H15  C27  C26  121.24  3.000
 6U1  C28  C27  C26  117.59  3.000
 6U1  H16  C29  N30  116.34  3.000
 6U1  H16  C29  C28  119.68  3.000
 6U1  N30  C29  C28  123.97  3.000
 6U1  C29  N30  C25  115.06  3.000
 6U1  H8   C12  H7   106.06  3.000
 6U1  H8   C12  C13  108.70  3.000
 6U1  H7   C12  C13  107.95  3.000
 6U1  H8   C12  C10  110.88  3.000
 6U1  H7   C12  C10  110.76  3.000
 6U1  C13  C12  C10  112.25  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
 6U1  CONST_01  C9   C10  C11  C6      0.00   0.0  0
 6U1  CONST_02  C9   C8   C7   C6      0.00   0.0  0
 6U1  CONST_03  C11  C10  C9   C8      0.00   0.0  0
 6U1  CONST_04  C11  C6   C7   C8      0.00   0.0  0
 6U1  CONST_05  N23  C22  C21  C18   180.00   0.0  0
 6U1  CONST_06  C25  C26  C21  C18   180.00   0.0  0
 6U1  CONST_07  C27  C26  C21  C18     0.00   0.0  0
 6U1  CONST_08  C16  S20  C19  C18     0.00   0.0  0
 6U1  CONST_09  S20  C16  N17  C18     0.00   0.0  0
 6U1  CONST_10  C25  N23  C22  C21     0.00   0.0  0
 6U1  CONST_11  N23  C25  C26  C21     0.00   0.0  0
 6U1  CONST_12  N30  C25  C26  C21   180.00   0.0  0
 6U1  CONST_13  C28  C27  C26  C21   180.00   0.0  0
 6U1  CONST_14  S20  C19  C18  C21   180.00   0.0  0
 6U1  CONST_15  C16  N17  C18  C21   180.00   0.0  0
 6U1  CONST_16  C28  C29  N30  C25     0.00   0.0  0
 6U1  CONST_17  C22  C21  C26  C25     0.00   0.0  0
 6U1  CONST_18  C28  C27  C26  C25     0.00   0.0  0
 6U1  CONST_19  C22  N23  C25  C26     0.00   0.0  0
 6U1  CONST_20  C29  N30  C25  C26     0.00   0.0  0
 6U1  CONST_21  N23  C22  C21  C26     0.00   0.0  0
 6U1  CONST_22  C19  C18  C21  C26   180.00   0.0  0
 6U1  CONST_23  N17  C18  C21  C26     0.00   0.0  0
 6U1  CONST_24  C29  C28  C27  C26     0.00   0.0  0
 6U1  CONST_25  C10  C9   C8   C7      0.00   0.0  0
 6U1  CONST_26  C10  C11  C6   C7      0.00   0.0  0
 6U1  CONST_27  C19  C18  N17  C16     0.00   0.0  0
 6U1  CONST_28  C22  C21  C18  N17   180.00   0.0  0
 6U1  CONST_29  S20  C19  C18  N17     0.00   0.0  0
 6U1  CONST_30  C19  S20  C16  N17     0.00   0.0  0
 6U1  CONST_31  C22  C21  C18  C19     0.00   0.0  0
 6U1  CONST_32  N30  C25  N23  C22   180.00   0.0  0
 6U1  CONST_33  C27  C26  C21  C22   180.00   0.0  0
 6U1  CONST_34  C29  N30  C25  N23   180.00   0.0  0
 6U1  CONST_35  C27  C26  C25  N23   180.00   0.0  0
 6U1  CONST_36  N30  C25  C26  C27     0.00   0.0  0
 6U1  CONST_37  N30  C29  C28  C27     0.00   0.0  0
 6U1  CONST_38  C12  C10  C11  C6    180.00   0.0  0
 6U1  CONST_39  C12  C10  C9   C8    180.00   0.0  0
 6U1  CONST_40  N5   C6   C7   C8    180.00   0.0  0
 6U1  CONST_41  N15  C16  N17  C18   180.00   0.0  0
 6U1  CONST_42  C10  C11  C6   N5    180.00   0.0  0
 6U1  CONST_43  C19  S20  C16  N15   180.00   0.0  0
 6U1  CONST_44  H4   C8   C7   C6    180.00   0.0  0
 6U1  CONST_45  H6   C11  C10  C9    180.00   0.0  0
 6U1  CONST_46  H11  C7   C8   C9    180.00   0.0  0
 6U1  CONST_47  H5   C9   C10  C11   180.00   0.0  0
 6U1  CONST_48  H14  C22  C21  C18     0.00   0.0  0
 6U1  CONST_49  H24  N23  C22  C21   180.00   0.0  0
 6U1  CONST_50  H15  C27  C26  C21     0.00   0.0  0
 6U1  CONST_51  H13  C19  C18  C21     0.00   0.0  0
 6U1  CONST_52  H16  C29  N30  C25   180.00   0.0  0
 6U1  CONST_53  H9   C28  C27  C26   180.00   0.0  0
 6U1  CONST_56  N17  C16  N15  C13   180.00   0.0  0
 6U1  CONST_57  S20  C16  N15  C13     0.00   0.0  0
 6U1  CONST_59  H12  N15  C16  N17     0.00   0.0  0
 6U1  CONST_60  C16  N15  C13  C12   180.00   0.0  0
 6U1  CONST_61  C16  N15  C13  O14     0.00   0.0  0
 6U1  Var_01    C13  C12  C10  C9     97.28  30.0  2
 6U1  Var_02    C6   N5   S2   C1     63.76  30.0  2
 6U1  Var_03    N15  C13  C12  C10  -175.87  30.0  1
 6U1  Var_04    H1   C1   S2   O3    -65.92  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
 6U1  plan-1  C18  0.020
 6U1  plan-1  C21  0.020
 6U1  plan-1  N15  0.020
 6U1  plan-1  C16  0.020
 6U1  plan-1  N17  0.020
 6U1  plan-1  C19  0.020
 6U1  plan-1  S20  0.020
 6U1  plan-1  H13  0.020
 6U1  plan-2  C6   0.020
 6U1  plan-2  C8   0.020
 6U1  plan-2  C9   0.020
 6U1  plan-2  C11  0.020
 6U1  plan-2  N5   0.020
 6U1  plan-2  C7   0.020
 6U1  plan-2  C10  0.020
 6U1  plan-2  H4   0.020
 6U1  plan-2  H5   0.020
 6U1  plan-2  H6   0.020
 6U1  plan-2  H11  0.020
 6U1  plan-2  C12  0.020
 6U1  plan-3  C18  0.020
 6U1  plan-3  C21  0.020
 6U1  plan-3  C25  0.020
 6U1  plan-3  C26  0.020
 6U1  plan-3  C28  0.020
 6U1  plan-3  C22  0.020
 6U1  plan-3  N23  0.020
 6U1  plan-3  C27  0.020
 6U1  plan-3  C29  0.020
 6U1  plan-3  N30  0.020
 6U1  plan-3  H9   0.020
 6U1  plan-3  H14  0.020
 6U1  plan-3  H24  0.020
 6U1  plan-3  H15  0.020
 6U1  plan-3  H16  0.020
 6U1  plan-4  C13  0.020
 6U1  plan-4  O14  0.020
 6U1  plan-4  N15  0.020
 6U1  plan-4  C16  0.020
 6U1  plan-4  H12  0.020
 6U1  plan-4  C12  0.020
 6U1  plan-5  C6   0.020
 6U1  plan-5  S2   0.020
 6U1  plan-5  N5   0.020
 6U1  plan-5  H10  0.020

