# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 15:14:46 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: N-[2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}-4-(morpholin-4-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)c3cc(ccc3NC(=O)c4[nH]ccn4)N5CCOCC5
#
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
 7AE  7AE  N-[2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}-4-(morpholin-4-yl)phenyl]-1H-imidazole-2-carboxamide  ligand  61  35  .  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_7AE
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
 7AE  C6   C  CH2   0  -0.327   5.2996   2.3677  -0.3169
 7AE  C7   C  CH2   0  -0.188   4.4377   2.9187  -1.4356
 7AE  C13  C  CR15  0  -0.569   0.4419   2.6802  -0.2509
 7AE  C15  C  CR5   0   0.008  -0.7201   0.5519  -0.0787
 7AE  C17  C  CR6   0   0.114  -1.6352  -0.5850   0.0827
 7AE  C20  C  CR16  0  -0.378  -3.2484  -2.8454   0.3248
 7AE  C21  C  CR16  0  -0.240  -3.7673  -1.5815   0.5338
 7AE  C22  C  CR6   0   0.230  -2.9838  -0.4445   0.4247
 7AE  C24  C  C     0   0.475  -4.2879   1.4810  -0.2528
 7AE  C26  C  CR5   0   0.341  -4.8646   2.7431   0.2374
 7AE  C28  C  CR15  0  -0.080  -5.9741   4.6194   0.1947
 7AE  C1   C  CH3   0  -0.803   5.9067   0.6530   2.4876
 7AE  S2   S  S     0   1.350   5.8864   0.0280   0.8223
 7AE  O3   O  OS    0  -0.664   7.2133   0.2031   0.2528
 7AE  O4   O  OS    0  -0.664   5.2968  -1.3018   0.8421
 7AE  N5   N  N     0  -0.598   4.8589   1.0016  -0.0376
 7AE  O8   O  O2    0  -0.486   3.0662   2.8594  -1.1128
 7AE  C9   C  CH1   0   0.016   2.6444   1.5469  -0.8559
 7AE  C11  C  CH2   0  -0.307   3.4390   0.9268   0.2935
 7AE  C12  C  CR5   0   0.333   1.1894   1.5758  -0.5115
 7AE  S14  S  S2    0   0.247  -1.1582   2.2164   0.1330
 7AE  N16  N  N     0  -0.416   0.5268   0.3942  -0.4099
 7AE  C18  C  CR16  0  -0.430  -1.1166  -1.8595  -0.1303
 7AE  C19  C  CR6   0   0.438  -1.8983  -3.0155  -0.0214
 7AE  N23  N  NH1   0  -0.774  -3.5520   0.8257   0.6725
 7AE  O25  O  O     0  -0.450  -4.4585   1.0973  -1.3968
 7AE  N27  N  NR15  0  -0.588  -5.6031   3.5509  -0.5498
 7AE  C29  C  CR15  0  -0.209  -5.4285   4.4067   1.4369
 7AE  N30  N  N     0  -0.438  -4.7414   3.2370   1.4476
 7AE  N32  N  NT    0  -0.531  -1.3569  -4.2647  -0.2784
 7AE  C33  C  CH2   0  -0.324   0.0178  -4.5260   0.1276
 7AE  C34  C  CH2   0  -0.188   0.5496  -5.7720  -0.5518
 7AE  O35  O  O2    0  -0.480  -0.2709  -6.8904  -0.3110
 7AE  C36  C  CH2   0  -0.185  -1.5724  -6.6419  -0.7856
 7AE  C37  C  CH2   0  -0.329  -2.2060  -5.4318  -0.1242
 7AE  H1   H  HCH2  0   0.282   6.3380   2.3676  -0.6423
 7AE  H2   H  HCH2  0   0.246   5.2155   3.0057   0.5714
 7AE  H3   H  HCH2  0   0.259   4.6854   3.9663  -1.6055
 7AE  H4   H  HCH2  0   0.222   4.6425   2.3629  -2.3595
 7AE  H5   H  HCR5  0   0.306   0.7357   3.7173  -0.2630
 7AE  H6   H  HCR6  0   0.278  -3.9104  -3.6894   0.4477
 7AE  H7   H  HCR6  0   0.267  -4.8096  -1.4763   0.8068
 7AE  H8   H  HCR5  0   0.298  -6.5756   5.4196  -0.2008
 7AE  H9   H  HCH3  0   0.292   6.2541   1.6839   2.4884
 7AE  H10  H  HCH3  0   0.293   4.9077   0.5926   2.9135
 7AE  H11  H  HCH3  0   0.313   6.5908   0.0356   3.0671
 7AE  H12  H  HCH1  0   0.245   2.7880   0.9138  -1.7453
 7AE  H13  H  HCH2  0   0.286   3.1337  -0.1115   0.4104
 7AE  H14  H  HCH2  0   0.248   3.2088   1.4636   1.2235
 7AE  H15  H  HCR6  0   0.273  -0.0756  -1.9275  -0.4086
 7AE  H16  H  HNH1  0   0.416  -3.5458   1.1973   1.6138
 7AE  H17  H  HNR5  0   0.428  -5.8362   3.3867  -1.5178
 7AE  H18  H  HCR5  0   0.262  -5.5041   5.0367   2.3090
 7AE  H20  H  HCH2  0   0.262   0.6700  -3.7022  -0.1540
 7AE  H21  H  HCH2  0   0.229   0.0842  -4.6378   1.2191
 7AE  H22  H  HCH2  0   0.208   0.6415  -5.5875  -1.6316
 7AE  H23  H  HCH2  0   0.245   1.5432  -5.9984  -0.1634
 7AE  H24  H  HCH2  0   0.207  -1.5607  -6.4915  -1.8742
 7AE  H25  H  HCH2  0   0.245  -2.1777  -7.5246  -0.5748
 7AE  H26  H  HCH2  0   0.227  -2.4140  -5.6430   0.9350
 7AE  H27  H  HCH2  0   0.259  -3.1637  -5.2663  -0.6182

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
 7AE  C34  O35  single    1.408  0.020  1.408
 7AE  C34  C33  single    1.516  0.020  1.516
 7AE  O35  C36  single    1.407  0.020  1.407
 7AE  C33  N32  single    1.457  0.020  1.457
 7AE  C36  C37  single    1.518  0.020  1.518
 7AE  N32  C37  single    1.452  0.020  1.452
 7AE  N32  C19  single    1.385  0.020  1.385
 7AE  C19  C20  aromatic  1.404  0.020  1.404
 7AE  C19  C18  aromatic  1.400  0.020  1.400
 7AE  C20  C21  aromatic  1.382  0.020  1.382
 7AE  C18  C17  aromatic  1.392  0.020  1.392
 7AE  C21  C22  aromatic  1.385  0.020  1.385
 7AE  C17  C22  aromatic  1.398  0.020  1.398
 7AE  C17  C15  single    1.468  0.020  1.468
 7AE  C22  N23  single    1.413  0.020  1.413
 7AE  S14  C15  aromatic  1.734  0.020  1.734
 7AE  S14  C13  aromatic  1.710  0.020  1.710
 7AE  C15  N16  aromatic  1.300  0.020  1.300
 7AE  N16  C12  aromatic  1.359  0.020  1.359
 7AE  N23  C24  single    1.352  0.020  1.352
 7AE  C13  C12  aromatic  1.359  0.020  1.359
 7AE  C12  C9   single    1.495  0.020  1.495
 7AE  O25  C24  double    1.219  0.020  1.219
 7AE  C24  C26  single    1.472  0.020  1.472
 7AE  C9   O8   single    1.402  0.020  1.402
 7AE  C9   C11  single    1.529  0.020  1.529
 7AE  O8   C7   single    1.410  0.020  1.410
 7AE  C26  N27  aromatic  1.348  0.020  1.348
 7AE  C26  N30  aromatic  1.313  0.020  1.313
 7AE  N27  C28  aromatic  1.354  0.020  1.354
 7AE  C7   C6   single    1.516  0.020  1.516
 7AE  C11  N5   single    1.460  0.020  1.460
 7AE  N30  C29  aromatic  1.357  0.020  1.357
 7AE  C28  C29  aromatic  1.373  0.020  1.373
 7AE  C6   N5   single    1.462  0.020  1.462
 7AE  N5   S2   single    1.656  0.020  1.656
 7AE  O4   S2   double    1.455  0.020  1.455
 7AE  S2   O3   double    1.455  0.020  1.455
 7AE  S2   C1   single    1.779  0.020  1.779
 7AE  C6   H1   single    0.970  0.020  1.090
 7AE  C6   H2   single    0.970  0.020  1.090
 7AE  C7   H3   single    0.970  0.020  1.090
 7AE  C7   H4   single    0.970  0.020  1.090
 7AE  C13  H5   single    0.930  0.020  1.080
 7AE  C20  H6   single    0.930  0.020  1.080
 7AE  C21  H7   single    0.930  0.020  1.080
 7AE  C28  H8   single    0.930  0.020  1.080
 7AE  C1   H9   single    0.970  0.020  1.090
 7AE  C1   H10  single    0.970  0.020  1.090
 7AE  C1   H11  single    0.970  0.020  1.090
 7AE  C9   H12  single    0.970  0.020  1.090
 7AE  C11  H13  single    0.970  0.020  1.090
 7AE  C11  H14  single    0.970  0.020  1.090
 7AE  C18  H15  single    0.930  0.020  1.080
 7AE  N23  H16  single    0.860  0.020  1.020
 7AE  N27  H17  single    0.860  0.020  1.020
 7AE  C29  H18  single    0.930  0.020  1.080
 7AE  C33  H20  single    0.970  0.020  1.090
 7AE  C33  H21  single    0.970  0.020  1.090
 7AE  C34  H22  single    0.970  0.020  1.090
 7AE  C34  H23  single    0.970  0.020  1.090
 7AE  C36  H24  single    0.970  0.020  1.090
 7AE  C36  H25  single    0.970  0.020  1.090
 7AE  C37  H26  single    0.970  0.020  1.090
 7AE  C37  H27  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
 7AE  H2   C6   H1   108.39  3.000
 7AE  H2   C6   N5   111.44  3.000
 7AE  H1   C6   N5   110.16  3.000
 7AE  H2   C6   C7   110.03  3.000
 7AE  H1   C6   C7   108.78  3.000
 7AE  N5   C6   C7   108.01  3.000
 7AE  H4   C7   H3   108.25  3.000
 7AE  H4   C7   O8   110.67  3.000
 7AE  H3   C7   O8   107.29  3.000
 7AE  H4   C7   C6   109.33  3.000
 7AE  H3   C7   C6   109.58  3.000
 7AE  O8   C7   C6   111.64  3.000
 7AE  H5   C13  S14  121.24  3.000
 7AE  H5   C13  C12  129.04  3.000
 7AE  S14  C13  C12  109.72  3.000
 7AE  N16  C15  S14  112.95  3.000
 7AE  N16  C15  C17  122.13  3.000
 7AE  S14  C15  C17  124.92  3.000
 7AE  C18  C17  C22  119.25  3.000
 7AE  C22  C17  C15  123.37  3.000
 7AE  C18  C17  C15  117.38  3.000
 7AE  H6   C20  C19  121.53  3.000
 7AE  H6   C20  C21  117.86  3.000
 7AE  C19  C20  C21  120.60  3.000
 7AE  H7   C21  C22  118.99  3.000
 7AE  H7   C21  C20  119.25  3.000
 7AE  C22  C21  C20  121.76  3.000
 7AE  N23  C22  C21  119.77  3.000
 7AE  N23  C22  C17  121.39  3.000
 7AE  C21  C22  C17  118.84  3.000
 7AE  O25  C24  N23  124.48  3.000
 7AE  O25  C24  C26  121.86  3.000
 7AE  N23  C24  C26  113.65  3.000
 7AE  N30  C26  N27  111.36  3.000
 7AE  N30  C26  C24  126.36  3.000
 7AE  N27  C26  C24  122.28  3.000
 7AE  H8   C28  C29  132.03  3.000
 7AE  H8   C28  N27  122.53  3.000
 7AE  C29  C28  N27  105.44  3.000
 7AE  H11  C1   H10  109.71  3.000
 7AE  H11  C1   H9   109.65  3.000
 7AE  H10  C1   H9   110.23  3.000
 7AE  H11  C1   S2   107.83  3.000
 7AE  H10  C1   S2   109.67  3.000
 7AE  H9   C1   S2   109.71  3.000
 7AE  N5   S2   O4   107.03  3.000
 7AE  O4   S2   O3   119.02  3.000
 7AE  N5   S2   O3   106.97  3.000
 7AE  O3   S2   C1   108.29  3.000
 7AE  O4   S2   C1   108.24  3.000
 7AE  N5   S2   C1   106.65  3.000
 7AE  C11  N5   S2   117.10  3.000
 7AE  S2   N5   C6   117.47  3.000
 7AE  C11  N5   C6   112.60  3.000
 7AE  C9   O8   C7   111.96  3.000
 7AE  H12  C9   C12  108.91  3.000
 7AE  H12  C9   C11  107.83  3.000
 7AE  C12  C9   C11  109.91  3.000
 7AE  H12  C9   O8   110.54  3.000
 7AE  C11  C9   O8   111.16  3.000
 7AE  C12  C9   O8   108.47  3.000
 7AE  H14  C11  H13  108.45  3.000
 7AE  H14  C11  C9   109.24  3.000
 7AE  H13  C11  C9   108.78  3.000
 7AE  H14  C11  N5   111.77  3.000
 7AE  H13  C11  N5   110.24  3.000
 7AE  C9   C11  N5   108.32  3.000
 7AE  N16  C12  C9   118.36  3.000
 7AE  C9   C12  C13  126.52  3.000
 7AE  N16  C12  C13  115.11  3.000
 7AE  C15  S14  C13   89.81  3.000
 7AE  C12  N16  C15  112.42  3.000
 7AE  H15  C18  C19  120.43  3.000
 7AE  H15  C18  C17  117.14  3.000
 7AE  C19  C18  C17  122.41  3.000
 7AE  N32  C19  C18  120.79  3.000
 7AE  C18  C19  C20  117.14  3.000
 7AE  N32  C19  C20  122.05  3.000
 7AE  H16  N23  C24  117.52  3.000
 7AE  H16  N23  C22  119.37  3.000
 7AE  C24  N23  C22  122.32  3.000
 7AE  H17  N27  C28  126.34  3.000
 7AE  H17  N27  C26  126.09  3.000
 7AE  C28  N27  C26  107.57  3.000
 7AE  H18  C29  N30  122.19  3.000
 7AE  H18  C29  C28  127.82  3.000
 7AE  N30  C29  C28  109.99  3.000
 7AE  C29  N30  C26  105.64  3.000
 7AE  C37  N32  C33  112.22  3.000
 7AE  C37  N32  C19  118.47  3.000
 7AE  C33  N32  C19  118.60  3.000
 7AE  H21  C33  H20  107.33  3.000
 7AE  H21  C33  C34  109.90  3.000
 7AE  H20  C33  C34  107.23  3.000
 7AE  H21  C33  N32  110.60  3.000
 7AE  H20  C33  N32  110.96  3.000
 7AE  C34  C33  N32  110.71  3.000
 7AE  H23  C34  H22  107.97  3.000
 7AE  H23  C34  O35  107.76  3.000
 7AE  H22  C34  O35  110.49  3.000
 7AE  H23  C34  C33  109.31  3.000
 7AE  H22  C34  C33  109.38  3.000
 7AE  O35  C34  C33  111.83  3.000
 7AE  C36  O35  C34  109.94  3.000
 7AE  H25  C36  H24  107.94  3.000
 7AE  H25  C36  C37  109.23  3.000
 7AE  H24  C36  C37  109.08  3.000
 7AE  H25  C36  O35  107.76  3.000
 7AE  H24  C36  O35  110.38  3.000
 7AE  C37  C36  O35  112.33  3.000
 7AE  H27  C37  H26  107.42  3.000
 7AE  H27  C37  C36  106.87  3.000
 7AE  H26  C37  C36  110.21  3.000
 7AE  H27  C37  N32  110.10  3.000
 7AE  H26  C37  N32  111.55  3.000
 7AE  C36  C37  N32  110.52  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
 7AE  CONST_01  C17  C15  S14  C13   180.00   0.0  0
 7AE  CONST_02  N16  C15  S14  C13     0.00   0.0  0
 7AE  CONST_03  C15  N16  C12  C13     0.00   0.0  0
 7AE  CONST_04  C19  C18  C17  C15   180.00   0.0  0
 7AE  CONST_05  C21  C22  C17  C15   180.00   0.0  0
 7AE  CONST_06  C12  C13  S14  C15     0.00   0.0  0
 7AE  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 7AE  CONST_08  C20  C21  C22  C17     0.00   0.0  0
 7AE  CONST_09  C12  N16  C15  C17   180.00   0.0  0
 7AE  CONST_10  C18  C19  C20  C21     0.00   0.0  0
 7AE  CONST_11  C18  C17  C22  C21     0.00   0.0  0
 7AE  CONST_12  C19  C20  C21  C22     0.00   0.0  0
 7AE  CONST_13  C19  C18  C17  C22     0.00   0.0  0
 7AE  CONST_14  S14  C15  C17  C22     0.00   0.0  0
 7AE  CONST_15  N16  C15  C17  C22   180.00   0.0  0
 7AE  CONST_16  C29  C28  N27  C26     0.00   0.0  0
 7AE  CONST_17  C28  C29  N30  C26     0.00   0.0  0
 7AE  CONST_18  N30  C26  N27  C28     0.00   0.0  0
 7AE  CONST_19  S14  C15  N16  C12     0.00   0.0  0
 7AE  CONST_20  C18  C17  C15  S14   180.00   0.0  0
 7AE  CONST_21  N16  C12  C13  S14     0.00   0.0  0
 7AE  CONST_22  C18  C17  C15  N16     0.00   0.0  0
 7AE  CONST_23  C29  N30  C26  N27     0.00   0.0  0
 7AE  CONST_24  N30  C29  C28  N27     0.00   0.0  0
 7AE  CONST_25  C9   C12  N16  C15   180.00   0.0  0
 7AE  CONST_26  N32  C19  C18  C17   180.00   0.0  0
 7AE  CONST_27  N32  C19  C20  C21   180.00   0.0  0
 7AE  CONST_28  S14  C13  C12  C9    180.00   0.0  0
 7AE  CONST_29  N23  C22  C17  C15     0.00   0.0  0
 7AE  CONST_30  N23  C22  C21  C20   180.00   0.0  0
 7AE  CONST_31  C28  N27  C26  C24   180.00   0.0  0
 7AE  CONST_32  C29  N30  C26  C24   180.00   0.0  0
 7AE  CONST_33  N23  C22  C17  C18   180.00   0.0  0
 7AE  CONST_34  H15  C18  C17  C15     0.00   0.0  0
 7AE  CONST_35  H5   C13  S14  C15   180.00   0.0  0
 7AE  CONST_36  H7   C21  C22  C17   180.00   0.0  0
 7AE  CONST_37  H6   C20  C21  C22   180.00   0.0  0
 7AE  CONST_38  H8   C28  N27  C26   180.00   0.0  0
 7AE  CONST_39  H18  C29  N30  C26   180.00   0.0  0
 7AE  CONST_40  H17  N27  C28  C29   180.00   0.0  0
 7AE  CONST_41  C26  C24  N23  C22   180.00   0.0  0
 7AE  CONST_45  O25  C24  N23  C22     0.00   0.0  0
 7AE  Var_01    C9   C11  N5   C6     56.27  30.0  1
 7AE  Var_02    C11  N5   C6   C7    -56.40  30.0  1
 7AE  Var_03    C33  N32  C19  C20  -144.54  30.0  3
 7AE  Var_04    O8   C7   C6   N5     56.33  30.0  1
 7AE  Var_05    C34  C33  N32  C19  -164.72  30.0  1
 7AE  Var_06    C36  C37  N32  C19   165.14  30.0  1
 7AE  Var_07    O35  C34  C33  N32   -55.55  30.0  1
 7AE  Var_08    O35  C36  C37  N32    55.04  30.0  1
 7AE  Var_09    C37  C36  O35  C34   -59.21  30.0  1
 7AE  Var_10    O4   S2   N5   C6   -173.91  30.0  3
 7AE  Var_11    N27  C26  C24  N23   178.45  30.0  2
 7AE  Var_12    H9   C1   S2   N5    -59.69  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
 7AE  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
 7AE  plan-1  C24  0.020
 7AE  plan-1  C26  0.020
 7AE  plan-1  C28  0.020
 7AE  plan-1  N27  0.020
 7AE  plan-1  C29  0.020
 7AE  plan-1  N30  0.020
 7AE  plan-1  H8   0.020
 7AE  plan-1  H17  0.020
 7AE  plan-1  H18  0.020
 7AE  plan-2  C13  0.020
 7AE  plan-2  C15  0.020
 7AE  plan-2  C17  0.020
 7AE  plan-2  C9   0.020
 7AE  plan-2  C12  0.020
 7AE  plan-2  S14  0.020
 7AE  plan-2  N16  0.020
 7AE  plan-2  H5   0.020
 7AE  plan-3  C15  0.020
 7AE  plan-3  C17  0.020
 7AE  plan-3  C20  0.020
 7AE  plan-3  C21  0.020
 7AE  plan-3  C22  0.020
 7AE  plan-3  C18  0.020
 7AE  plan-3  C19  0.020
 7AE  plan-3  N23  0.020
 7AE  plan-3  N32  0.020
 7AE  plan-3  H6   0.020
 7AE  plan-3  H7   0.020
 7AE  plan-3  H15  0.020
 7AE  plan-4  C22  0.020
 7AE  plan-4  C24  0.020
 7AE  plan-4  C26  0.020
 7AE  plan-4  N23  0.020
 7AE  plan-4  O25  0.020
 7AE  plan-4  H16  0.020

