# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 12:46:25 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: N-[2-methoxy-4-(morpholin-4-yl)phenyl]-2-(pyridin-3-yl)-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1NC(=O)c2sc(nc2)c3cccnc3)N4CCOCC4
#
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
 J87  J87  N-[2-methoxy-4-(morpholin-4-yl)phenyl]-2-(pyridin-3-yl)-1,3-thiazole-5-carboxamide  ligand  48  28  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J87
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
 J87  C10   C  CR5   0   0.042  -4.5793   0.4576  -0.3094
 J87  C13   C  CR16  0  -0.311  -8.2640   0.2474   0.2313
 J87  C20   C  CR16  0  -0.398   3.4589   1.2916   0.6083
 J87  C21   C  CR6   0   0.407   4.1853   0.1775   0.1766
 J87  C24   C  CH2   0  -0.188   7.7011  -1.0480   0.3095
 J87  C26   C  CH2   0  -0.185   7.7435   1.2591   0.2357
 J87  C28   C  CR16  0  -0.500   3.4714  -0.9312  -0.3076
 J87  C01   C  CH3   0  -0.440   1.9988  -3.1221  -1.2653
 J87  C03   C  CR6   0   0.385   2.0862  -0.9247  -0.3653
 J87  C04   C  CR6   0   0.214   1.3698   0.1979   0.0759
 J87  N05   N  NH1   0  -0.754  -0.0406   0.1916   0.0291
 J87  C06   C  C     0   0.539  -0.7514   1.0309  -0.7556
 J87  C07   C  CR5   0  -0.384  -2.2216   0.8964  -0.6919
 J87  C08   C  CR15  0   0.035  -3.1004   1.5491  -1.5080
 J87  N09   N  N     0  -0.388  -4.4106   1.2979  -1.2881
 J87  C11   C  CR6   0  -0.010  -5.8867   0.0159   0.1623
 J87  C12   C  CR16  0  -0.160  -7.0411   0.6876  -0.2378
 J87  C14   C  CR16  0  -0.056  -8.2956  -0.8491   1.0821
 J87  N15   N  N     0  -0.395  -7.2044  -1.5027   1.4640
 J87  C16   C  CR16  0  -0.091  -6.0352  -1.0798   1.0120
 J87  S17   S  S2    0   0.267  -3.1071  -0.0742   0.4199
 J87  O18   O  O     0  -0.458  -0.2475   1.8732  -1.4782
 J87  C19   C  CR16  0  -0.257   2.0729   1.2863   0.5537
 J87  N22   N  NT    0  -0.526   5.5761   0.1507   0.1854
 J87  C23   C  CH2   0  -0.322   6.2309  -1.0553   0.6784
 J87  O25   O  O2    0  -0.481   8.3510   0.1104   0.7783
 J87  C27   C  CH2   0  -0.328   6.2741   1.3521   0.6032
 J87  H131  H  HCR6  0   0.282  -9.1810   0.7464  -0.0493
 J87  H201  H  HCR6  0   0.269   3.9510   2.1628   1.0136
 J87  H241  H  HCH2  0   0.243   8.1940  -1.9104   0.7604
 J87  H242  H  HCH2  0   0.207   7.8027  -1.1306  -0.7818
 J87  H261  H  HCH2  0   0.243   8.2712   2.1298   0.6272
 J87  H262  H  HCH2  0   0.206   7.8453   1.2661  -0.8587
 J87  H281  H  HCR6  0   0.287   4.0139  -1.7868  -0.6825
 J87  H011  H  HCH3  0   0.263   1.2162  -3.8082  -1.5790
 J87  H012  H  HCH3  0   0.232   2.6613  -2.9320  -2.1132
 J87  H013  H  HCH3  0   0.231   2.5762  -3.5868  -0.4622
 J87  H051  H  HNH1  0   0.407  -0.5110  -0.5718   0.4925
 J87  H081  H  HCR5  0   0.289  -2.8087   2.2267  -2.2975
 J87  H121  H  HCR6  0   0.280  -6.9753   1.5421  -0.8975
 J87  H141  H  HCR6  0   0.277  -9.2401  -1.2141   1.4687
 J87  H161  H  HCR6  0   0.266  -5.1690  -1.6509   1.3343
 J87  H191  H  HCR6  0   0.263   1.5290   2.1481   0.9183
 J87  H232  H  HCH2  0   0.258   5.7864  -1.9459   0.2391
 J87  H231  H  HCH2  0   0.226   6.1184  -1.1393   1.7691
 J87  H272  H  HCH2  0   0.221   6.1714   1.5302   1.6842
 J87  H271  H  HCH2  0   0.257   5.8593   2.2191   0.0868
 J87  O02   O  O2    0  -0.464   1.3462  -1.9443  -0.8316

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
 J87  C24  O25   single    1.409  0.020  1.409
 J87  C24  C23   single    1.516  0.020  1.516
 J87  O25  C26   single    1.408  0.020  1.408
 J87  C23  N22   single    1.458  0.020  1.458
 J87  C20  C19   aromatic  1.387  0.020  1.387
 J87  C20  C21   aromatic  1.398  0.020  1.398
 J87  O18  C06   double    1.219  0.020  1.219
 J87  C19  C04   aromatic  1.381  0.020  1.381
 J87  C26  C27   single    1.518  0.020  1.518
 J87  N22  C27   single    1.451  0.020  1.451
 J87  N22  C21   single    1.391  0.020  1.391
 J87  C21  C28   aromatic  1.405  0.020  1.405
 J87  C06  N05   single    1.351  0.020  1.351
 J87  C06  C07   single    1.478  0.020  1.478
 J87  C04  N05   single    1.411  0.020  1.411
 J87  C04  C03   aromatic  1.403  0.020  1.403
 J87  C08  C07   aromatic  1.365  0.020  1.365
 J87  C08  N09   aromatic  1.352  0.020  1.352
 J87  C28  C03   aromatic  1.386  0.020  1.386
 J87  C07  S17   aromatic  1.721  0.020  1.721
 J87  C03  O02   single    1.343  0.020  1.343
 J87  N09  C10   aromatic  1.301  0.020  1.301
 J87  S17  C10   aromatic  1.727  0.020  1.727
 J87  O02  C01   single    1.415  0.020  1.415
 J87  C10  C11   single    1.458  0.020  1.458
 J87  C11  C16   aromatic  1.395  0.020  1.395
 J87  C11  C12   aromatic  1.394  0.020  1.394
 J87  C16  N15   aromatic  1.323  0.020  1.323
 J87  C12  C13   aromatic  1.382  0.020  1.382
 J87  N15  C14   aromatic  1.328  0.020  1.328
 J87  C13  C14   aromatic  1.388  0.020  1.388
 J87  C13  H131  single    0.930  0.020  1.080
 J87  C20  H201  single    0.930  0.020  1.080
 J87  C24  H241  single    0.970  0.020  1.090
 J87  C24  H242  single    0.970  0.020  1.090
 J87  C26  H261  single    0.970  0.020  1.090
 J87  C26  H262  single    0.970  0.020  1.090
 J87  C28  H281  single    0.930  0.020  1.080
 J87  C01  H011  single    0.970  0.020  1.090
 J87  C01  H012  single    0.970  0.020  1.090
 J87  C01  H013  single    0.970  0.020  1.090
 J87  N05  H051  single    0.860  0.020  1.020
 J87  C08  H081  single    0.930  0.020  1.080
 J87  C12  H121  single    0.930  0.020  1.080
 J87  C14  H141  single    0.930  0.020  1.080
 J87  C16  H161  single    0.930  0.020  1.080
 J87  C19  H191  single    0.930  0.020  1.080
 J87  C23  H232  single    0.970  0.020  1.090
 J87  C23  H231  single    0.970  0.020  1.090
 J87  C27  H272  single    0.970  0.020  1.090
 J87  C27  H271  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
 J87  S17   C10  C11   122.30  3.000
 J87  C11   C10  N09   123.73  3.000
 J87  S17   C10  N09   113.96  3.000
 J87  H131  C13  C14   120.29  3.000
 J87  H131  C13  C12   121.03  3.000
 J87  C14   C13  C12   118.67  3.000
 J87  H201  C20  C19   118.25  3.000
 J87  H201  C20  C21   121.48  3.000
 J87  C19   C20  C21   120.25  3.000
 J87  N22   C21  C28   119.67  3.000
 J87  C28   C21  C20   118.12  3.000
 J87  N22   C21  C20   122.19  3.000
 J87  H242  C24  H241  108.01  3.000
 J87  H242  C24  O25   110.47  3.000
 J87  H241  C24  O25   107.70  3.000
 J87  H242  C24  C23   109.32  3.000
 J87  H241  C24  C23   109.50  3.000
 J87  O25   C24  C23   111.74  3.000
 J87  H262  C26  H261  107.90  3.000
 J87  H262  C26  C27   109.29  3.000
 J87  H261  C26  C27   109.43  3.000
 J87  H262  C26  O25   110.42  3.000
 J87  H261  C26  O25   107.71  3.000
 J87  C27   C26  O25   111.99  3.000
 J87  H281  C28  C03   119.40  3.000
 J87  H281  C28  C21   119.31  3.000
 J87  C03   C28  C21   121.23  3.000
 J87  H013  C01  H012  108.89  3.000
 J87  H013  C01  H011  108.92  3.000
 J87  H012  C01  H011  108.81  3.000
 J87  H013  C01  O02   111.87  3.000
 J87  H012  C01  O02   111.88  3.000
 J87  H011  C01  O02   106.37  3.000
 J87  C04   C03  O02   115.80  3.000
 J87  O02   C03  C28   124.15  3.000
 J87  C04   C03  C28   120.05  3.000
 J87  C19   C04  N05   121.60  3.000
 J87  N05   C04  C03   119.75  3.000
 J87  C19   C04  C03   118.65  3.000
 J87  H051  N05  C06   119.42  3.000
 J87  H051  N05  C04   117.00  3.000
 J87  C06   N05  C04   122.84  3.000
 J87  O18   C06  C07   119.99  3.000
 J87  C07   C06  N05   116.22  3.000
 J87  O18   C06  N05   123.79  3.000
 J87  S17   C07  C08   108.94  3.000
 J87  S17   C07  C06   126.23  3.000
 J87  C08   C07  C06   124.83  3.000
 J87  H081  C08  N09   119.80  3.000
 J87  H081  C08  C07   124.25  3.000
 J87  N09   C08  C07   115.96  3.000
 J87  C08   N09  C10   111.59  3.000
 J87  C16   C11  C12   117.72  3.000
 J87  C12   C11  C10   120.23  3.000
 J87  C16   C11  C10   122.04  3.000
 J87  H121  C12  C11   120.35  3.000
 J87  H121  C12  C13   120.84  3.000
 J87  C11   C12  C13   118.81  3.000
 J87  H141  C14  N15   116.60  3.000
 J87  H141  C14  C13   120.29  3.000
 J87  N15   C14  C13   123.11  3.000
 J87  C16   N15  C14   118.07  3.000
 J87  H161  C16  N15   115.80  3.000
 J87  H161  C16  C11   120.59  3.000
 J87  N15   C16  C11   123.61  3.000
 J87  C07   S17  C10    89.55  3.000
 J87  H191  C19  C04   119.22  3.000
 J87  H191  C19  C20   119.06  3.000
 J87  C04   C19  C20   121.70  3.000
 J87  C27   N22  C23   111.80  3.000
 J87  C27   N22  C21   117.83  3.000
 J87  C23   N22  C21   117.84  3.000
 J87  H231  C23  H232  107.23  3.000
 J87  H231  C23  N22   110.65  3.000
 J87  H232  C23  N22   110.91  3.000
 J87  H231  C23  C24   109.94  3.000
 J87  H232  C23  C24   107.58  3.000
 J87  N22   C23  C24   110.44  3.000
 J87  C26   O25  C24   110.09  3.000
 J87  H271  C27  H272  107.51  3.000
 J87  H271  C27  N22   109.81  3.000
 J87  H272  C27  N22   111.84  3.000
 J87  H271  C27  C26   107.59  3.000
 J87  H272  C27  C26   109.77  3.000
 J87  N22   C27  C26   110.20  3.000
 J87  C03   O02  C01   118.96  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
 J87  CONST_01  C07   C08  N09  C10     0.00   0.0  0
 J87  CONST_02  C08   C07  S17  C10     0.00   0.0  0
 J87  CONST_03  N15   C16  C11  C10   180.00   0.0  0
 J87  CONST_04  C13   C12  C11  C10   180.00   0.0  0
 J87  CONST_05  C16   C11  C12  C13     0.00   0.0  0
 J87  CONST_06  C16   N15  C14  C13     0.00   0.0  0
 J87  CONST_07  C03   C04  C19  C20     0.00   0.0  0
 J87  CONST_08  C03   C28  C21  C20     0.00   0.0  0
 J87  CONST_09  C04   C19  C20  C21     0.00   0.0  0
 J87  CONST_10  C04   C03  C28  C21     0.00   0.0  0
 J87  CONST_11  C19   C20  C21  C28     0.00   0.0  0
 J87  CONST_12  C19   C04  C03  C28     0.00   0.0  0
 J87  CONST_13  N09   C10  S17  C07     0.00   0.0  0
 J87  CONST_14  C11   C10  S17  C07   180.00   0.0  0
 J87  CONST_15  S17   C10  N09  C08     0.00   0.0  0
 J87  CONST_16  C11   C10  N09  C08   180.00   0.0  0
 J87  CONST_17  S17   C07  C08  N09     0.00   0.0  0
 J87  CONST_18  C16   C11  C10  N09   180.00   0.0  0
 J87  CONST_19  C12   C11  C10  N09     0.00   0.0  0
 J87  CONST_20  C14   N15  C16  C11     0.00   0.0  0
 J87  CONST_21  C14   C13  C12  C11     0.00   0.0  0
 J87  CONST_22  S17   C10  C11  C12   180.00   0.0  0
 J87  CONST_23  N15   C16  C11  C12     0.00   0.0  0
 J87  CONST_24  N15   C14  C13  C12     0.00   0.0  0
 J87  CONST_26  N22   C21  C28  C03   180.00   0.0  0
 J87  CONST_27  N22   C21  C20  C19   180.00   0.0  0
 J87  CONST_28  C06   C07  S17  C10   180.00   0.0  0
 J87  CONST_29  N05   C04  C19  C20   180.00   0.0  0
 J87  CONST_30  O02   C03  C28  C21   180.00   0.0  0
 J87  CONST_31  N05   C04  C03  C28   180.00   0.0  0
 J87  CONST_32  C19   C04  C03  O02   180.00   0.0  0
 J87  CONST_33  N09   C08  C07  C06   180.00   0.0  0
 J87  CONST_34  H081  C08  N09  C10   180.00   0.0  0
 J87  CONST_35  H161  C16  C11  C10     0.00   0.0  0
 J87  CONST_36  H121  C12  C11  C10     0.00   0.0  0
 J87  CONST_37  H281  C28  C21  C20   180.00   0.0  0
 J87  CONST_38  H191  C19  C20  C21   180.00   0.0  0
 J87  CONST_39  H201  C20  C21  C28   180.00   0.0  0
 J87  CONST_40  H131  C13  C12  C11   180.00   0.0  0
 J87  CONST_41  H141  C14  C13  C12   180.00   0.0  0
 J87  CONST_42  C07   C06  N05  C04   180.00   0.0  0
 J87  CONST_46  O18   C06  N05  C04     0.00   0.0  0
 J87  Var_01    C23   N22  C21  C20   136.08  30.0  2
 J87  Var_02    C24   C23  N22  C21   166.30  30.0  1
 J87  Var_03    C26   C27  N22  C21  -166.36  30.0  1
 J87  Var_04    C27   C26  O25  C24    59.32  30.0  1
 J87  Var_05    C23   C24  O25  C26   -59.10  30.0  1
 J87  Var_06    O25   C24  C23  N22    55.75  30.0  1
 J87  Var_07    O25   C26  C27  N22   -56.03  30.0  1
 J87  Var_08    C04   C03  O02  C01  -178.55  30.0  2
 J87  Var_09    C08   C07  C06  N05  -172.65  30.0  2
 J87  Var_10    H011  C01  O02  C03   178.99  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
 J87  plan-1  C10   0.020
 J87  plan-1  C06   0.020
 J87  plan-1  C07   0.020
 J87  plan-1  C08   0.020
 J87  plan-1  N09   0.020
 J87  plan-1  C11   0.020
 J87  plan-1  S17   0.020
 J87  plan-1  H081  0.020
 J87  plan-2  C20   0.020
 J87  plan-2  C21   0.020
 J87  plan-2  C28   0.020
 J87  plan-2  C03   0.020
 J87  plan-2  C04   0.020
 J87  plan-2  N05   0.020
 J87  plan-2  C19   0.020
 J87  plan-2  N22   0.020
 J87  plan-2  H201  0.020
 J87  plan-2  H281  0.020
 J87  plan-2  H191  0.020
 J87  plan-2  O02   0.020
 J87  plan-3  C10   0.020
 J87  plan-3  C13   0.020
 J87  plan-3  C11   0.020
 J87  plan-3  C12   0.020
 J87  plan-3  C14   0.020
 J87  plan-3  N15   0.020
 J87  plan-3  C16   0.020
 J87  plan-3  H131  0.020
 J87  plan-3  H121  0.020
 J87  plan-3  H141  0.020
 J87  plan-3  H161  0.020
 J87  plan-4  C04   0.020
 J87  plan-4  N05   0.020
 J87  plan-4  C06   0.020
 J87  plan-4  C07   0.020
 J87  plan-4  O18   0.020
 J87  plan-4  H051  0.020

