# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 10:20:27 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: N-(2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}phenyl)-1H-imidazole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)N1CCO[C@@H](C1)c2csc(n2)c3ccccc3NC(=O)c4[nH]ccn4
#
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
 79Y  79Y  N-(2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}phenyl)-1H-imidazole-2-carboxamide  ligand  48  29  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_79Y
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
 79Y  C6   C  CH2   0  -0.327   4.9779   1.8561  -0.1045
 79Y  C7   C  CH2   0  -0.186   4.0111   2.6211  -0.9868
 79Y  C13  C  CR15  0  -0.567   0.0851   1.7297   0.0643
 79Y  C15  C  CR5   0   0.010  -0.8150  -0.5246  -0.0438
 79Y  C17  C  CR6   0   0.093  -1.5656  -1.7828   0.0161
 79Y  C20  C  CR16  0  -0.268  -2.8698  -4.2611   0.1179
 79Y  C21  C  CR16  0  -0.251  -3.5666  -3.0934   0.3797
 79Y  C22  C  CR6   0   0.263  -2.9258  -1.8628   0.3319
 79Y  C24  C  C     0   0.476  -4.3692  -0.0454  -0.3477
 79Y  C26  C  CR5   0   0.344  -5.1359   1.1059   0.1514
 79Y  C28  C  CR15  0  -0.079  -6.4487   2.8453   0.0994
 79Y  C1   C  CH3   0  -0.804   5.9241  -0.6103   1.9869
 79Y  S2   S  S     0   1.350   5.8317  -0.6572   0.2115
 79Y  O3   O  OS    0  -0.664   7.0965  -0.1744  -0.3209
 79Y  O4   O  OS    0  -0.664   5.3551  -1.9737  -0.1835
 79Y  N5   N  N     0  -0.599   4.6708   0.4328  -0.2371
 79Y  O8   O  O2    0  -0.487   2.6711   2.3381  -0.6485
 79Y  C9   C  CH1   0   0.018   2.3727   0.9726  -0.7674
 79Y  C11  C  CH2   0  -0.308   3.2878   0.1264   0.1175
 79Y  C12  C  CR5   0   0.333   0.9434   0.7714  -0.3742
 79Y  S14  S  S2    0   0.246  -1.4341   1.0282   0.4134
 79Y  N16  N  N     0  -0.412   0.4262  -0.4838  -0.4283
 79Y  C18  C  CR16  0  -0.310  -0.8768  -2.9713  -0.2489
 79Y  C19  C  CR16  0  -0.228  -1.5192  -4.1945  -0.2000
 79Y  N23  N  NH1   0  -0.774  -3.6694  -0.6923   0.6122
 79Y  O25  O  O     0  -0.448  -4.3636  -0.3549  -1.5261
 79Y  N27  N  NR15  0  -0.588  -5.8864   1.8768  -0.6614
 79Y  C29  C  CR15  0  -0.209  -6.0011   2.6129   1.3771
 79Y  N30  N  N     0  -0.437  -5.1860   1.5287   1.3931
 79Y  H1   H  HCH2  0   0.282   5.9940   2.0552  -0.4378
 79Y  H2   H  HCH2  0   0.246   4.8813   2.1901   0.9363
 79Y  H3   H  HCH2  0   0.259   4.1589   3.6925  -0.8530
 79Y  H4   H  HCH2  0   0.222   4.2042   2.3745  -2.0386
 79Y  H5   H  HCR5  0   0.307   0.2539   2.7864   0.1934
 79Y  H6   H  HCR6  0   0.269  -3.3772  -5.2153   0.1633
 79Y  H7   H  HCR6  0   0.271  -4.6199  -3.1264   0.6259
 79Y  H8   H  HCR5  0   0.298  -7.0992   3.5985  -0.3107
 79Y  H9   H  HCH3  0   0.292   6.1940   0.3917   2.3130
 79Y  H10  H  HCH3  0   0.293   4.9663  -0.9009   2.4132
 79Y  H11  H  HCH3  0   0.312   6.6919  -1.3165   2.2988
 79Y  H12  H  HCH1  0   0.246   2.5127   0.6388  -1.8077
 79Y  H13  H  HCH2  0   0.286   3.0767  -0.9253  -0.0633
 79Y  H14  H  HCH2  0   0.249   3.0852   0.3502   1.1730
 79Y  H15  H  HCR6  0   0.268   0.1763  -2.9249  -0.4882
 79Y  H16  H  HCR6  0   0.268  -0.9631  -5.0992  -0.4065
 79Y  H17  H  HNH1  0   0.420  -3.8189  -0.4176   1.5746
 79Y  H18  H  HNR5  0   0.428  -6.0079   1.7510  -1.6552
 79Y  H19  H  HCR5  0   0.262  -6.2278   3.1742   2.2696

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
 79Y  C19  C20  aromatic  1.389  0.020  1.389
 79Y  C19  C18  aromatic  1.382  0.020  1.382
 79Y  C20  C21  aromatic  1.385  0.020  1.385
 79Y  C18  C17  aromatic  1.399  0.020  1.399
 79Y  C21  C22  aromatic  1.388  0.020  1.388
 79Y  C17  C22  aromatic  1.399  0.020  1.399
 79Y  C17  C15  single    1.466  0.020  1.466
 79Y  C22  N23  single    1.415  0.020  1.415
 79Y  C15  S14  aromatic  1.733  0.020  1.733
 79Y  C15  N16  aromatic  1.300  0.020  1.300
 79Y  S14  C13  aromatic  1.709  0.020  1.709
 79Y  N16  C12  aromatic  1.359  0.020  1.359
 79Y  N23  C24  single    1.353  0.020  1.353
 79Y  C13  C12  aromatic  1.359  0.020  1.359
 79Y  C12  C9   single    1.496  0.020  1.496
 79Y  O25  C24  double    1.218  0.020  1.218
 79Y  C24  C26  single    1.471  0.020  1.471
 79Y  O8   C9   single    1.403  0.020  1.403
 79Y  O8   C7   single    1.411  0.020  1.411
 79Y  C9   C11  single    1.529  0.020  1.529
 79Y  C26  N27  aromatic  1.348  0.020  1.348
 79Y  C26  N30  aromatic  1.313  0.020  1.313
 79Y  C7   C6   single    1.516  0.020  1.516
 79Y  N27  C28  aromatic  1.354  0.020  1.354
 79Y  C11  N5   single    1.460  0.020  1.460
 79Y  N30  C29  aromatic  1.357  0.020  1.357
 79Y  C28  C29  aromatic  1.374  0.020  1.374
 79Y  C6   N5   single    1.462  0.020  1.462
 79Y  N5   S2   single    1.654  0.020  1.654
 79Y  O4   S2   double    1.455  0.020  1.455
 79Y  S2   O3   double    1.455  0.020  1.455
 79Y  S2   C1   single    1.778  0.020  1.778
 79Y  C6   H1   single    0.970  0.020  1.090
 79Y  C6   H2   single    0.970  0.020  1.090
 79Y  C7   H3   single    0.970  0.020  1.090
 79Y  C7   H4   single    0.970  0.020  1.090
 79Y  C13  H5   single    0.930  0.020  1.080
 79Y  C20  H6   single    0.930  0.020  1.080
 79Y  C21  H7   single    0.930  0.020  1.080
 79Y  C28  H8   single    0.930  0.020  1.080
 79Y  C1   H9   single    0.970  0.020  1.090
 79Y  C1   H10  single    0.970  0.020  1.090
 79Y  C1   H11  single    0.970  0.020  1.090
 79Y  C9   H12  single    0.970  0.020  1.090
 79Y  C11  H13  single    0.970  0.020  1.090
 79Y  C11  H14  single    0.970  0.020  1.090
 79Y  C18  H15  single    0.930  0.020  1.080
 79Y  C19  H16  single    0.930  0.020  1.080
 79Y  N23  H17  single    0.860  0.020  1.020
 79Y  N27  H18  single    0.860  0.020  1.020
 79Y  C29  H19  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
 79Y  H2   C6   H1   108.49  3.000
 79Y  H2   C6   N5   111.33  3.000
 79Y  H1   C6   N5   110.28  3.000
 79Y  H2   C6   C7   110.02  3.000
 79Y  H1   C6   C7   108.97  3.000
 79Y  N5   C6   C7   107.73  3.000
 79Y  H4   C7   H3   108.34  3.000
 79Y  H4   C7   O8   110.60  3.000
 79Y  H3   C7   O8   107.25  3.000
 79Y  H4   C7   C6   109.41  3.000
 79Y  H3   C7   C6   109.76  3.000
 79Y  O8   C7   C6   111.41  3.000
 79Y  H5   C13  S14  121.13  3.000
 79Y  H5   C13  C12  129.12  3.000
 79Y  S14  C13  C12  109.74  3.000
 79Y  N16  C15  S14  113.01  3.000
 79Y  N16  C15  C17  121.85  3.000
 79Y  S14  C15  C17  125.11  3.000
 79Y  C18  C17  C22  118.23  3.000
 79Y  C22  C17  C15  123.79  3.000
 79Y  C18  C17  C15  117.98  3.000
 79Y  H6   C20  C19  120.53  3.000
 79Y  H6   C20  C21  119.99  3.000
 79Y  C19  C20  C21  119.47  3.000
 79Y  H7   C21  C22  118.96  3.000
 79Y  H7   C21  C20  120.46  3.000
 79Y  C22  C21  C20  120.58  3.000
 79Y  N23  C22  C21  118.94  3.000
 79Y  N23  C22  C17  120.57  3.000
 79Y  C21  C22  C17  120.49  3.000
 79Y  O25  C24  N23  124.23  3.000
 79Y  O25  C24  C26  121.98  3.000
 79Y  N23  C24  C26  113.79  3.000
 79Y  N30  C26  N27  111.40  3.000
 79Y  N30  C26  C24  126.38  3.000
 79Y  N27  C26  C24  122.22  3.000
 79Y  H8   C28  C29  132.04  3.000
 79Y  H8   C28  N27  122.51  3.000
 79Y  C29  C28  N27  105.45  3.000
 79Y  H11  C1   H10  109.60  3.000
 79Y  H11  C1   H9   109.67  3.000
 79Y  H10  C1   H9   110.30  3.000
 79Y  H11  C1   S2   107.79  3.000
 79Y  H10  C1   S2   109.78  3.000
 79Y  H9   C1   S2   109.66  3.000
 79Y  N5   S2   O4   107.02  3.000
 79Y  O4   S2   O3   119.07  3.000
 79Y  N5   S2   O3   106.99  3.000
 79Y  O3   S2   C1   108.15  3.000
 79Y  O4   S2   C1   108.17  3.000
 79Y  N5   S2   C1   106.84  3.000
 79Y  C11  N5   S2   117.42  3.000
 79Y  S2   N5   C6   118.00  3.000
 79Y  C11  N5   C6   112.41  3.000
 79Y  C9   O8   C7   112.14  3.000
 79Y  H12  C9   C12  109.21  3.000
 79Y  H12  C9   C11  107.64  3.000
 79Y  C12  C9   C11  110.21  3.000
 79Y  H12  C9   O8   110.36  3.000
 79Y  C11  C9   O8   111.25  3.000
 79Y  C12  C9   O8   108.17  3.000
 79Y  H14  C11  H13  108.73  3.000
 79Y  H14  C11  C9   109.47  3.000
 79Y  H13  C11  C9   108.83  3.000
 79Y  H14  C11  N5   111.44  3.000
 79Y  H13  C11  N5   110.26  3.000
 79Y  C9   C11  N5   108.08  3.000
 79Y  N16  C12  C9   118.52  3.000
 79Y  C9   C12  C13  126.40  3.000
 79Y  N16  C12  C13  115.07  3.000
 79Y  C15  S14  C13   89.79  3.000
 79Y  C12  N16  C15  112.38  3.000
 79Y  H15  C18  C19  119.89  3.000
 79Y  H15  C18  C17  119.02  3.000
 79Y  C19  C18  C17  121.08  3.000
 79Y  H16  C19  C18  119.63  3.000
 79Y  H16  C19  C20  120.22  3.000
 79Y  C18  C19  C20  120.15  3.000
 79Y  H17  N23  C24  117.95  3.000
 79Y  H17  N23  C22  119.38  3.000
 79Y  C24  N23  C22  121.81  3.000
 79Y  H18  N27  C28  126.34  3.000
 79Y  H18  N27  C26  126.12  3.000
 79Y  C28  N27  C26  107.54  3.000
 79Y  H19  C29  N30  122.18  3.000
 79Y  H19  C29  C28  127.83  3.000
 79Y  N30  C29  C28  110.00  3.000
 79Y  C29  N30  C26  105.62  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
 79Y  CONST_01  C17  C15  S14  C13   180.00   0.0  0
 79Y  CONST_02  N16  C15  S14  C13     0.00   0.0  0
 79Y  CONST_03  C15  N16  C12  C13     0.00   0.0  0
 79Y  CONST_04  C19  C18  C17  C15   180.00   0.0  0
 79Y  CONST_05  C21  C22  C17  C15   180.00   0.0  0
 79Y  CONST_06  C12  C13  S14  C15     0.00   0.0  0
 79Y  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 79Y  CONST_08  C20  C21  C22  C17     0.00   0.0  0
 79Y  CONST_09  C12  N16  C15  C17   180.00   0.0  0
 79Y  CONST_10  C18  C19  C20  C21     0.00   0.0  0
 79Y  CONST_11  C18  C17  C22  C21     0.00   0.0  0
 79Y  CONST_12  C19  C20  C21  C22     0.00   0.0  0
 79Y  CONST_13  C19  C18  C17  C22     0.00   0.0  0
 79Y  CONST_14  S14  C15  C17  C22     0.00   0.0  0
 79Y  CONST_15  N16  C15  C17  C22   180.00   0.0  0
 79Y  CONST_16  C29  C28  N27  C26     0.00   0.0  0
 79Y  CONST_17  C28  C29  N30  C26     0.00   0.0  0
 79Y  CONST_18  N30  C26  N27  C28     0.00   0.0  0
 79Y  CONST_19  S14  C15  N16  C12     0.00   0.0  0
 79Y  CONST_20  C18  C17  C15  S14   180.00   0.0  0
 79Y  CONST_21  N16  C12  C13  S14     0.00   0.0  0
 79Y  CONST_22  C18  C17  C15  N16     0.00   0.0  0
 79Y  CONST_23  C29  N30  C26  N27     0.00   0.0  0
 79Y  CONST_24  N30  C29  C28  N27     0.00   0.0  0
 79Y  CONST_25  C9   C12  N16  C15   180.00   0.0  0
 79Y  CONST_26  S14  C13  C12  C9    180.00   0.0  0
 79Y  CONST_27  N23  C22  C17  C15     0.00   0.0  0
 79Y  CONST_28  N23  C22  C21  C20   180.00   0.0  0
 79Y  CONST_29  C28  N27  C26  C24   180.00   0.0  0
 79Y  CONST_30  C29  N30  C26  C24   180.00   0.0  0
 79Y  CONST_31  N23  C22  C17  C18   180.00   0.0  0
 79Y  CONST_32  H15  C18  C17  C15     0.00   0.0  0
 79Y  CONST_33  H5   C13  S14  C15   180.00   0.0  0
 79Y  CONST_34  H16  C19  C18  C17   180.00   0.0  0
 79Y  CONST_35  H7   C21  C22  C17   180.00   0.0  0
 79Y  CONST_36  H6   C20  C21  C22   180.00   0.0  0
 79Y  CONST_37  H8   C28  N27  C26   180.00   0.0  0
 79Y  CONST_38  H19  C29  N30  C26   180.00   0.0  0
 79Y  CONST_39  H18  N27  C28  C29   180.00   0.0  0
 79Y  CONST_40  C26  C24  N23  C22   180.00   0.0  0
 79Y  CONST_44  O25  C24  N23  C22     0.00   0.0  0
 79Y  Var_01    C9   C11  N5   C6     56.98  30.0  1
 79Y  Var_02    C11  N5   C6   C7    -57.53  30.0  1
 79Y  Var_03    O8   C7   C6   N5     56.91  30.0  1
 79Y  Var_04    O4   S2   N5   C6   -172.45  30.0  3
 79Y  Var_05    N27  C26  C24  N23   179.54  30.0  2
 79Y  Var_06    H9   C1   S2   N5    -60.12  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
 79Y  chir_01  C9  C12  O8  C11  negativ

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
 79Y  plan-1  C13  0.020
 79Y  plan-1  C15  0.020
 79Y  plan-1  C17  0.020
 79Y  plan-1  C9   0.020
 79Y  plan-1  C12  0.020
 79Y  plan-1  S14  0.020
 79Y  plan-1  N16  0.020
 79Y  plan-1  H5   0.020
 79Y  plan-2  C24  0.020
 79Y  plan-2  C26  0.020
 79Y  plan-2  C28  0.020
 79Y  plan-2  N27  0.020
 79Y  plan-2  C29  0.020
 79Y  plan-2  N30  0.020
 79Y  plan-2  H8   0.020
 79Y  plan-2  H18  0.020
 79Y  plan-2  H19  0.020
 79Y  plan-3  C15  0.020
 79Y  plan-3  C17  0.020
 79Y  plan-3  C20  0.020
 79Y  plan-3  C21  0.020
 79Y  plan-3  C22  0.020
 79Y  plan-3  C18  0.020
 79Y  plan-3  C19  0.020
 79Y  plan-3  N23  0.020
 79Y  plan-3  H6   0.020
 79Y  plan-3  H7   0.020
 79Y  plan-3  H15  0.020
 79Y  plan-3  H16  0.020
 79Y  plan-4  C22  0.020
 79Y  plan-4  C24  0.020
 79Y  plan-4  C26  0.020
 79Y  plan-4  N23  0.020
 79Y  plan-4  O25  0.020
 79Y  plan-4  H17  0.020

