# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 16:49:11 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: 1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CN1CCN(CC1)c2ccnc(Nc3sc(cn3)c4cccnc4)c2)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
 07S  07S  1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone  ligand  60  33  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_07S
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
 07S  C1   C  CR16  0  -0.074   10.4196  -1.9380   0.2904
 07S  C2   C  CR16  0  -0.310    9.4369  -2.6397  -0.3901
 07S  C3   C  CR16  0  -0.211    8.1663  -2.0965  -0.4701
 07S  C4   C  CR6   0   0.052    7.9070  -0.8709   0.1424
 07S  C5   C  CR16  0  -0.110    8.9703  -0.2637   0.8194
 07S  N6   N  N     0  -0.394   10.1898  -0.7714   0.8844
 07S  C11  C  CR5   0  -0.286    6.6018  -0.2311   0.0942
 07S  S12  S  S2    0   0.179    5.1357  -1.1314  -0.1584
 07S  C13  C  CR5   0   0.314    4.2336   0.3620  -0.0529
 07S  N14  N  N     0  -0.406    4.9608   1.4145   0.1459
 07S  C15  C  CR15  0  -0.020    6.2795   1.0838   0.2247
 07S  N16  N  NH1   0  -0.750    2.8825   0.2900  -0.1756
 07S  C17  C  CR6   0   0.529    1.9400   1.3117  -0.1805
 07S  N18  N  N     0  -0.454    2.3507   2.5671  -0.1936
 07S  C19  C  CR16  0  -0.068    1.3869   3.4868  -0.2123
 07S  C20  C  CR16  0  -0.439    0.0368   3.2291  -0.2138
 07S  C21  C  CR6   0   0.512   -0.4094   1.8874  -0.1847
 07S  C22  C  CR16  0  -0.541    0.6018   0.9181  -0.1872
 07S  N26  N  NT    0  -0.525   -1.7354   1.5596  -0.1340
 07S  C27  C  CH2   0  -0.308   -2.7471   2.5491  -0.4663
 07S  C28  C  CH2   0  -0.290   -4.0909   2.1940   0.1380
 07S  N29  N  NT    0  -0.415   -4.5093   0.8686  -0.2688
 07S  C30  C  CH2   0  -0.291   -3.5290  -0.0881   0.2024
 07S  C31  C  CH2   0  -0.312   -2.1607   0.1930  -0.3868
 07S  C40  C  CH2   0  -0.426   -5.8387   0.5733   0.2014
 07S  C41  C  C     0   0.555   -6.4944  -0.5623  -0.5762
 07S  N44  N  NT    0  -0.475   -7.7319  -0.9310  -0.1706
 07S  C45  C  CH2   0  -0.316   -8.4878  -1.9199  -0.9224
 07S  C46  C  CH2   0  -0.190   -9.2666  -2.8096   0.0288
 07S  O47  O  O2    0  -0.481  -10.0882  -2.0559   0.8924
 07S  C48  C  CH2   0  -0.180   -9.3169  -1.1658   1.6638
 07S  C49  C  CH2   0  -0.328   -8.5374  -0.1966   0.7917
 07S  O58  O  O     0  -0.488   -5.9278  -1.1029  -1.5128
 07S  H1   H  HCR6  0   0.268   11.4266  -2.3321   0.3638
 07S  H2   H  HCR6  0   0.277    9.6648  -3.5888  -0.8548
 07S  H3   H  HCR6  0   0.269    7.3911  -2.6202  -1.0168
 07S  H4   H  HCR6  0   0.262    8.8130   0.6754   1.3401
 07S  H5   H  HCR5  0   0.274    7.0060   1.8717   0.3708
 07S  H6   H  HNH1  0   0.426    2.4975  -0.6387  -0.2496
 07S  H7   H  HCR6  0   0.256    1.7207   4.5189  -0.2333
 07S  H8   H  HCR6  0   0.272   -0.6389   4.0689  -0.2364
 07S  H9   H  HCR6  0   0.279    0.3792  -0.1388  -0.1846
 07S  H10  H  HCH2  0   0.262   -2.4691   3.5223  -0.0717
 07S  H11  H  HCH2  0   0.232   -2.8459   2.6478  -1.5548
 07S  H12  H  HCH2  0   0.203   -4.0282   2.2864   1.2357
 07S  H13  H  HCH2  0   0.252   -4.8197   2.9298  -0.2077
 07S  H15  H  HCH2  0   0.202   -3.4582  -0.0739   1.3041
 07S  H16  H  HCH2  0   0.256   -3.8158  -1.0965  -0.0922
 07S  H17  H  HCH2  0   0.232   -2.1709  -0.0117  -1.4651
 07S  H18  H  HCH2  0   0.261   -1.4689  -0.5075   0.0746
 07S  H19  H  HCH2  0   0.242   -5.8545   0.3483   1.2807
 07S  H20  H  HCH2  0   0.284   -6.4580   1.4670   0.0732
 07S  H21  H  HCH2  0   0.242   -9.1749  -1.4144  -1.6111
 07S  H22  H  HCH2  0   0.267   -7.8110  -2.5297  -1.5156
 07S  H23  H  HCH2  0   0.245   -9.9129  -3.4782  -0.5408
 07S  H24  H  HCH2  0   0.209   -8.5648  -3.4268   0.6069
 07S  H25  H  HCH2  0   0.247   -9.9982  -0.6086   2.3079
 07S  H26  H  HCH2  0   0.210   -8.6158  -1.7173   2.3058
 07S  H27  H  HCH2  0   0.275   -7.9167   0.4168   1.4392
 07S  H28  H  HCH2  0   0.248   -9.2278   0.4724   0.2649

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
 07S  O58  C41  double    1.221  0.020  1.221
 07S  C41  N44  single    1.353  0.020  1.353
 07S  C41  C40  single    1.524  0.020  1.524
 07S  C31  C30  single    1.516  0.020  1.516
 07S  C31  N26  single    1.453  0.020  1.453
 07S  C30  N29  single    1.449  0.020  1.449
 07S  N44  C45  single    1.454  0.020  1.454
 07S  N44  C49  single    1.454  0.020  1.454
 07S  C45  C46  single    1.518  0.020  1.518
 07S  N29  C40  single    1.441  0.020  1.441
 07S  N29  C28  single    1.448  0.020  1.448
 07S  C49  C48  single    1.519  0.020  1.519
 07S  C27  N26  single    1.454  0.020  1.454
 07S  C27  C28  single    1.516  0.020  1.516
 07S  N26  C21  single    1.367  0.020  1.367
 07S  C22  C21  aromatic  1.401  0.020  1.401
 07S  C22  C17  aromatic  1.395  0.020  1.395
 07S  C21  C20  aromatic  1.414  0.020  1.414
 07S  N16  C17  single    1.390  0.020  1.390
 07S  N16  C13  single    1.359  0.020  1.359
 07S  C46  O47  single    1.410  0.020  1.410
 07S  N14  C13  aromatic  1.295  0.020  1.295
 07S  N14  C15  aromatic  1.362  0.020  1.362
 07S  O47  C48  single    1.408  0.020  1.408
 07S  C17  N18  aromatic  1.321  0.020  1.321
 07S  C13  S12  aromatic  1.748  0.020  1.748
 07S  C20  C19  aromatic  1.374  0.020  1.374
 07S  C15  C11  aromatic  1.360  0.020  1.360
 07S  N18  C19  aromatic  1.332  0.020  1.332
 07S  S12  C11  aromatic  1.739  0.020  1.739
 07S  C11  C4   single    1.454  0.020  1.454
 07S  C4   C5   aromatic  1.399  0.020  1.399
 07S  C4   C3   aromatic  1.394  0.020  1.394
 07S  C5   N6   aromatic  1.323  0.020  1.323
 07S  C3   C2   aromatic  1.384  0.020  1.384
 07S  N6   C1   aromatic  1.329  0.020  1.329
 07S  C2   C1   aromatic  1.386  0.020  1.386
 07S  C1   H1   single    0.930  0.020  1.080
 07S  C2   H2   single    0.930  0.020  1.080
 07S  C3   H3   single    0.930  0.020  1.080
 07S  C5   H4   single    0.930  0.020  1.080
 07S  C15  H5   single    0.930  0.020  1.080
 07S  N16  H6   single    0.860  0.020  1.020
 07S  C19  H7   single    0.930  0.020  1.080
 07S  C20  H8   single    0.930  0.020  1.080
 07S  C22  H9   single    0.930  0.020  1.080
 07S  C27  H10  single    0.970  0.020  1.090
 07S  C27  H11  single    0.970  0.020  1.090
 07S  C28  H12  single    0.970  0.020  1.090
 07S  C28  H13  single    0.970  0.020  1.090
 07S  C30  H15  single    0.970  0.020  1.090
 07S  C30  H16  single    0.970  0.020  1.090
 07S  C31  H17  single    0.970  0.020  1.090
 07S  C31  H18  single    0.970  0.020  1.090
 07S  C40  H19  single    0.970  0.020  1.090
 07S  C40  H20  single    0.970  0.020  1.090
 07S  C45  H21  single    0.970  0.020  1.090
 07S  C45  H22  single    0.970  0.020  1.090
 07S  C46  H23  single    0.970  0.020  1.090
 07S  C46  H24  single    0.970  0.020  1.090
 07S  C48  H25  single    0.970  0.020  1.090
 07S  C48  H26  single    0.970  0.020  1.090
 07S  C49  H27  single    0.970  0.020  1.090
 07S  C49  H28  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
 07S  H1   C1   N6   116.71  3.000
 07S  H1   C1   C2   120.52  3.000
 07S  N6   C1   C2   122.77  3.000
 07S  H2   C2   C3   120.88  3.000
 07S  H2   C2   C1   120.40  3.000
 07S  C3   C2   C1   118.72  3.000
 07S  H3   C3   C4   120.89  3.000
 07S  H3   C3   C2   119.75  3.000
 07S  C4   C3   C2   119.35  3.000
 07S  C11  C4   C5   120.47  3.000
 07S  C5   C4   C3   116.91  3.000
 07S  C11  C4   C3   122.61  3.000
 07S  H4   C5   N6   116.24  3.000
 07S  H4   C5   C4   119.84  3.000
 07S  N6   C5   C4   123.92  3.000
 07S  C5   N6   C1   118.32  3.000
 07S  C15  C11  S12  108.34  3.000
 07S  S12  C11  C4   122.25  3.000
 07S  C15  C11  C4   129.40  3.000
 07S  C13  S12  C11   89.08  3.000
 07S  N16  C13  N14  127.99  3.000
 07S  N14  C13  S12  114.45  3.000
 07S  N16  C13  S12  117.55  3.000
 07S  C15  N14  C13  110.82  3.000
 07S  H5   C15  N14  118.77  3.000
 07S  H5   C15  C11  123.92  3.000
 07S  N14  C15  C11  117.30  3.000
 07S  H6   N16  C17  114.70  3.000
 07S  H6   N16  C13  115.81  3.000
 07S  C17  N16  C13  129.47  3.000
 07S  C22  C17  N18  124.50  3.000
 07S  N18  C17  N16  119.19  3.000
 07S  C22  C17  N16  116.31  3.000
 07S  C19  N18  C17  115.55  3.000
 07S  H7   C19  C20  118.72  3.000
 07S  H7   C19  N18  115.75  3.000
 07S  C20  C19  N18  125.53  3.000
 07S  H8   C20  C21  122.80  3.000
 07S  H8   C20  C19  118.00  3.000
 07S  C21  C20  C19  119.20  3.000
 07S  N26  C21  C22  122.31  3.000
 07S  C22  C21  C20  115.38  3.000
 07S  N26  C21  C20  122.30  3.000
 07S  H9   C22  C21  121.89  3.000
 07S  H9   C22  C17  118.28  3.000
 07S  C21  C22  C17  119.82  3.000
 07S  C31  N26  C27  113.37  3.000
 07S  C27  N26  C21  120.23  3.000
 07S  C31  N26  C21  120.20  3.000
 07S  H11  C27  H10  107.62  3.000
 07S  H11  C27  C28  109.68  3.000
 07S  H10  C27  C28  106.98  3.000
 07S  H11  C27  N26  110.52  3.000
 07S  H10  C27  N26  110.41  3.000
 07S  C28  C27  N26  111.50  3.000
 07S  H13  C28  H12  107.25  3.000
 07S  H13  C28  N29  109.57  3.000
 07S  H12  C28  N29  111.87  3.000
 07S  H13  C28  C27  107.92  3.000
 07S  H12  C28  C27  109.06  3.000
 07S  N29  C28  C27  111.02  3.000
 07S  C40  N29  C30  112.52  3.000
 07S  C40  N29  C28  111.26  3.000
 07S  C30  N29  C28  108.51  3.000
 07S  H16  C30  H15  107.38  3.000
 07S  H16  C30  C31  107.71  3.000
 07S  H15  C30  C31  109.12  3.000
 07S  H16  C30  N29  110.20  3.000
 07S  H15  C30  N29  111.07  3.000
 07S  C31  C30  N29  111.22  3.000
 07S  H18  C31  H17  107.61  3.000
 07S  H18  C31  C30  106.85  3.000
 07S  H17  C31  C30  109.81  3.000
 07S  H18  C31  N26  110.23  3.000
 07S  H17  C31  N26  110.43  3.000
 07S  C30  C31  N26  111.77  3.000
 07S  H20  C40  H19  105.85  3.000
 07S  H20  C40  C41  107.76  3.000
 07S  H19  C40  C41  109.94  3.000
 07S  H20  C40  N29  108.45  3.000
 07S  H19  C40  N29  111.99  3.000
 07S  C41  C40  N29  112.53  3.000
 07S  O58  C41  N44  122.25  3.000
 07S  N44  C41  C40  116.31  3.000
 07S  O58  C41  C40  121.44  3.000
 07S  C49  N44  C45  113.43  3.000
 07S  C49  N44  C41  124.56  3.000
 07S  C45  N44  C41  120.37  3.000
 07S  H22  C45  H21  107.82  3.000
 07S  H22  C45  C46  109.44  3.000
 07S  H21  C45  C46  110.02  3.000
 07S  H22  C45  N44  109.87  3.000
 07S  H21  C45  N44  109.69  3.000
 07S  C46  C45  N44  109.96  3.000
 07S  H24  C46  H23  107.99  3.000
 07S  H24  C46  O47  110.49  3.000
 07S  H23  C46  O47  107.59  3.000
 07S  H24  C46  C45  109.34  3.000
 07S  H23  C46  C45  109.64  3.000
 07S  O47  C46  C45  111.69  3.000
 07S  C48  O47  C46  110.75  3.000
 07S  H26  C48  H25  108.05  3.000
 07S  H26  C48  C49  109.16  3.000
 07S  H25  C48  C49  109.49  3.000
 07S  H26  C48  O47  110.62  3.000
 07S  H25  C48  O47  107.72  3.000
 07S  C49  C48  O47  111.71  3.000
 07S  H28  C49  H27  107.55  3.000
 07S  H28  C49  C48  110.01  3.000
 07S  H27  C49  C48  108.13  3.000
 07S  H28  C49  N44  109.82  3.000
 07S  H27  C49  N44  111.28  3.000
 07S  C48  C49  N44  110.00  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
 07S  CONST_01  C4   C5   N6   C1      0.00   0.0  0
 07S  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 07S  CONST_03  C11  C4   C3   C2    180.00   0.0  0
 07S  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 07S  CONST_05  C5   N6   C1   C2      0.00   0.0  0
 07S  CONST_08  N6   C5   C4   C3      0.00   0.0  0
 07S  CONST_09  N6   C1   C2   C3      0.00   0.0  0
 07S  CONST_10  N14  C15  C11  C4    180.00   0.0  0
 07S  CONST_11  C13  S12  C11  C4    180.00   0.0  0
 07S  CONST_14  C11  C4   C5   N6    180.00   0.0  0
 07S  CONST_15  C13  N14  C15  C11     0.00   0.0  0
 07S  CONST_16  N14  C13  S12  C11     0.00   0.0  0
 07S  CONST_17  C15  N14  C13  S12     0.00   0.0  0
 07S  CONST_18  N14  C15  C11  S12     0.00   0.0  0
 07S  CONST_19  C15  C11  S12  C13     0.00   0.0  0
 07S  CONST_20  C20  C21  C22  C17     0.00   0.0  0
 07S  CONST_21  C20  C19  N18  C17     0.00   0.0  0
 07S  CONST_22  C21  C22  C17  N18     0.00   0.0  0
 07S  CONST_23  C21  C20  C19  N18     0.00   0.0  0
 07S  CONST_24  C22  C21  C20  C19     0.00   0.0  0
 07S  CONST_25  C22  C17  N18  C19     0.00   0.0  0
 07S  CONST_26  N26  C21  C22  C17   180.00   0.0  0
 07S  CONST_27  N26  C21  C20  C19   180.00   0.0  0
 07S  CONST_28  N16  C13  S12  C11   180.00   0.0  0
 07S  CONST_29  N16  C13  N14  C15   180.00   0.0  0
 07S  CONST_30  C21  C22  C17  N16   180.00   0.0  0
 07S  CONST_31  C19  N18  C17  N16   180.00   0.0  0
 07S  CONST_32  H4   C5   N6   C1    180.00   0.0  0
 07S  CONST_33  H3   C3   C2   C1    180.00   0.0  0
 07S  CONST_34  H1   C1   C2   C3    180.00   0.0  0
 07S  CONST_35  H5   C15  C11  C4      0.00   0.0  0
 07S  CONST_36  H2   C2   C3   C4    180.00   0.0  0
 07S  CONST_37  H7   C19  N18  C17   180.00   0.0  0
 07S  CONST_38  H9   C22  C17  N18   180.00   0.0  0
 07S  CONST_39  H8   C20  C19  N18   180.00   0.0  0
 07S  CONST_40  C45  N44  C41  C40   180.00   0.0  0
 07S  CONST_41  C49  N44  C41  C40     0.00   0.0  0
 07S  CONST_42  O58  C41  N44  C45     0.00   0.0  0
 07S  CONST_43  O58  C41  N44  C49   180.00   0.0  0
 07S  Var_01    C31  N26  C21  C20   167.07  30.0  3
 07S  Var_02    C30  C31  N26  C21   158.71  30.0  1
 07S  Var_03    C28  C27  N26  C21  -158.24  30.0  1
 07S  Var_04    N29  C30  C31  N26    54.67  30.0  1
 07S  Var_05    N29  C28  C27  N26   -55.73  30.0  1
 07S  Var_06    C30  N29  C28  C27    60.98  30.0  1
 07S  Var_07    C31  C30  N29  C28   -60.43  30.0  1
 07S  Var_08    O47  C46  C45  N44    54.81  30.0  1
 07S  Var_09    O47  C48  C49  N44   -54.67  30.0  1
 07S  Var_10    C48  C49  N44  C45    51.24  30.0  1
 07S  Var_11    C49  N44  C45  C46   -51.33  30.0  1
 07S  Var_12    C49  C48  O47  C46    59.53  30.0  1
 07S  Var_13    C17  N16  C13  S12  -177.38  30.0  2
 07S  Var_14    C22  C17  N16  C13  -173.66  30.0  2
 07S  Var_15    C41  C40  N29  C28   160.28  30.0  3
 07S  Var_16    N44  C41  C40  N29   178.05  30.0  1

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
 07S  plan-1  C4   0.020
 07S  plan-1  C11  0.020
 07S  plan-1  S12  0.020
 07S  plan-1  C13  0.020
 07S  plan-1  N14  0.020
 07S  plan-1  C15  0.020
 07S  plan-1  N16  0.020
 07S  plan-1  H5   0.020
 07S  plan-2  C1   0.020
 07S  plan-2  C2   0.020
 07S  plan-2  C3   0.020
 07S  plan-2  C4   0.020
 07S  plan-2  C5   0.020
 07S  plan-2  N6   0.020
 07S  plan-2  C11  0.020
 07S  plan-2  H1   0.020
 07S  plan-2  H2   0.020
 07S  plan-2  H3   0.020
 07S  plan-2  H4   0.020
 07S  plan-3  N16  0.020
 07S  plan-3  C17  0.020
 07S  plan-3  N18  0.020
 07S  plan-3  C19  0.020
 07S  plan-3  C20  0.020
 07S  plan-3  C21  0.020
 07S  plan-3  C22  0.020
 07S  plan-3  N26  0.020
 07S  plan-3  H7   0.020
 07S  plan-3  H8   0.020
 07S  plan-3  H9   0.020
 07S  plan-4  C40  0.020
 07S  plan-4  C41  0.020
 07S  plan-4  N44  0.020
 07S  plan-4  C45  0.020
 07S  plan-4  C49  0.020
 07S  plan-4  O58  0.020

