# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 12:26:32 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: 1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C=CCNC(=O)Nc1sc2nc(OCCN3CCOCC3)c(cc2n1)c4cccnc4
#
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
 28G  28G  1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea  ligand  55  31  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_28G
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
 28G  C1   C  C2    0  -0.523   -9.4806   1.4044  -1.5304
 28G  C2   C  C1    0  -0.168   -8.3352   1.4180  -0.8608
 28G  C3   C  CH2   0  -0.359   -8.0711   0.5850   0.3582
 28G  C8   C  CR5   0   0.311   -3.3872  -0.7133   0.3277
 28G  C10  C  CR56  0   0.293   -1.2684  -1.2443   0.3182
 28G  C11  C  CR16  0  -0.249   -0.0908  -1.9622   0.1209
 28G  C12  C  CR6   0  -0.097    1.1176  -1.3858   0.4686
 28G  C13  C  CR6   0   0.477    1.0877  -0.0852   1.0335
 28G  C15  C  CR56  0  -0.055   -1.1479   0.0327   0.8575
 28G  O17  O  O2    0  -0.457    2.2555   0.4242   1.4071
 28G  C19  C  CH2   0  -0.304    3.8539   2.1461   1.5794
 28G  C21  C  CH2   0  -0.306    4.1186   2.9826  -0.6769
 28G  C22  C  CH2   0  -0.183    4.5923   2.5858  -2.0621
 28G  C24  C  CH2   0  -0.198    6.2486   1.2292  -1.1486
 28G  C27  C  CR16  0  -0.191    2.4912  -3.4592   0.6097
 28G  C31  C  CR16  0  -0.076    3.4986  -1.5186  -0.3323
 28G  C28  C  CR16  0  -0.322    3.6750  -4.1355   0.3607
 28G  C29  C  CR16  0  -0.070    4.7171  -3.4430  -0.2332
 28G  C26  C  CR6   0   0.001    2.3822  -2.1163   0.2609
 28G  C5   C  C     0   0.769   -5.6809   0.0732   0.4382
 28G  C25  C  CH2   0  -0.301    5.8077   1.5960   0.2561
 28G  C18  C  CH2   0  -0.177    2.3779   1.8184   1.6608
 28G  N30  N  N     0  -0.408    4.6315  -2.1612  -0.5748
 28G  N9   N  N     0  -0.456   -2.5475  -1.6440   0.0258
 28G  N14  N  N     0  -0.470   -0.0136   0.6088   1.2166
 28G  N20  N  NT    0  -0.412    4.3931   1.9099   0.2572
 28G  N7   N  NH1   0  -0.743   -4.7255  -0.8755   0.1299
 28G  N4   N  NH1   0  -0.667   -6.9432  -0.3085   0.1858
 28G  O6   O  O     0  -0.508   -5.3606   1.1520   0.9151
 28G  O23  O  O2    0  -0.487    5.9648   2.2617  -2.0688
 28G  S16  S  S2    0   0.210   -2.7240   0.7646   1.0032
 28G  H1   H  H     0   0.244   -9.6356   2.0271  -2.4016
 28G  H2   H  H     0   0.239  -10.3083   0.7724  -1.2286
 28G  H3   H  H     0   0.253   -7.5230   2.0599  -1.1887
 28G  H4   H  HCH2  0   0.264   -7.8786   1.2233   1.2212
 28G  H5   H  HCH2  0   0.268   -8.9438  -0.0224   0.5982
 28G  H6   H  HCR6  0   0.275   -0.1220  -2.9490  -0.3248
 28G  H7   H  HCH2  0   0.214    3.9947   3.1858   1.9159
 28G  H8   H  HCH2  0   0.245    4.3906   1.5179   2.2950
 28G  H10  H  HCH2  0   0.240    3.0451   3.1800  -0.7211
 28G  H11  H  HCH2  0   0.200    3.9935   1.7339  -2.4147
 28G  H12  H  HCH2  0   0.234    4.4490   3.4108  -2.7615
 28G  H13  H  HCH2  0   0.233    7.3265   1.0601  -1.1728
 28G  H14  H  HCH2  0   0.211    5.7531   0.2946  -1.4475
 28G  H15  H  HCR6  0   0.271    1.6626  -3.9687   1.0860
 28G  H16  H  HCR6  0   0.264    3.4804  -0.4721  -0.6147
 28G  H17  H  HCR6  0   0.272    3.7907  -5.1769   0.6274
 28G  H18  H  HCR6  0   0.264    5.6580  -3.9400  -0.4417
 28G  H19  H  HCH2  0   0.240    5.9882   0.7420   0.9130
 28G  H20  H  HCH2  0   0.199    6.4214   2.4334   0.6309
 28G  H21  H  HCH2  0   0.229    1.7964   2.3904   0.9332
 28G  H22  H  HCH2  0   0.236    1.9911   2.0635   2.6537
 28G  H24  H  HNH1  0   0.426   -4.9971  -1.7715  -0.2511
 28G  H25  H  HNH1  0   0.409   -7.1118  -1.1647  -0.3187
 28G  H9   H  HCH2  0   0.198    4.6066   3.9245  -0.3706

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
 28G  C2   C3   single    1.500  0.020  1.500
 28G  C2   C1   double    1.327  0.020  1.327
 28G  C3   N4   single    1.449  0.020  1.449
 28G  N4   C5   single    1.343  0.020  1.343
 28G  C5   O6   double    1.222  0.020  1.222
 28G  C5   N7   single    1.381  0.020  1.381
 28G  N7   C8   single    1.363  0.020  1.363
 28G  C8   S16  aromatic  1.755  0.020  1.755
 28G  C8   N9   aromatic  1.289  0.020  1.289
 28G  S16  C15  aromatic  1.744  0.020  1.744
 28G  N9   C10  aromatic  1.372  0.020  1.372
 28G  C10  C15  aromatic  1.391  0.020  1.391
 28G  C10  C11  aromatic  1.393  0.020  1.393
 28G  C15  N14  aromatic  1.322  0.020  1.322
 28G  C11  C12  aromatic  1.383  0.020  1.383
 28G  N14  C13  aromatic  1.315  0.020  1.315
 28G  C13  C12  aromatic  1.418  0.020  1.418
 28G  C13  O17  single    1.328  0.020  1.328
 28G  C12  C26  single    1.475  0.020  1.475
 28G  C19  C18  single    1.514  0.020  1.514
 28G  C19  N20  single    1.447  0.020  1.447
 28G  C18  O17  single    1.422  0.020  1.422
 28G  C26  C27  aromatic  1.392  0.020  1.392
 28G  C26  C31  aromatic  1.398  0.020  1.398
 28G  C27  C28  aromatic  1.386  0.020  1.386
 28G  C31  N30  aromatic  1.325  0.020  1.325
 28G  C28  C29  aromatic  1.385  0.020  1.385
 28G  C25  N20  single    1.449  0.020  1.449
 28G  C25  C24  single    1.517  0.020  1.517
 28G  N20  C21  single    1.449  0.020  1.449
 28G  C21  C22  single    1.517  0.020  1.517
 28G  N30  C29  aromatic  1.329  0.020  1.329
 28G  C24  O23  single    1.412  0.020  1.412
 28G  C22  O23  single    1.410  0.020  1.410
 28G  C1   H1   single    0.930  0.020  1.080
 28G  C1   H2   single    0.930  0.020  1.080
 28G  C2   H3   single    0.930  0.020  1.080
 28G  C3   H4   single    0.970  0.020  1.090
 28G  C3   H5   single    0.970  0.020  1.090
 28G  C11  H6   single    0.930  0.020  1.080
 28G  C19  H7   single    0.970  0.020  1.090
 28G  C19  H8   single    0.970  0.020  1.090
 28G  C21  H9   single    0.970  0.020  1.090
 28G  C21  H10  single    0.970  0.020  1.090
 28G  C22  H11  single    0.970  0.020  1.090
 28G  C22  H12  single    0.970  0.020  1.090
 28G  C24  H13  single    0.970  0.020  1.090
 28G  C24  H14  single    0.970  0.020  1.090
 28G  C27  H15  single    0.930  0.020  1.080
 28G  C31  H16  single    0.930  0.020  1.080
 28G  C28  H17  single    0.930  0.020  1.080
 28G  C29  H18  single    0.930  0.020  1.080
 28G  C25  H19  single    0.970  0.020  1.090
 28G  C25  H20  single    0.970  0.020  1.090
 28G  C18  H21  single    0.970  0.020  1.090
 28G  C18  H22  single    0.970  0.020  1.090
 28G  N7   H24  single    0.860  0.020  1.020
 28G  N4   H25  single    0.860  0.020  1.020

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
 28G  H2   C1   H1   116.76  3.000
 28G  H2   C1   C2   121.63  3.000
 28G  H1   C1   C2   121.61  3.000
 28G  H3   C2   C3   116.23  3.000
 28G  H3   C2   C1   119.95  3.000
 28G  C3   C2   C1   123.82  3.000
 28G  H5   C3   H4   107.05  3.000
 28G  H5   C3   N4   107.80  3.000
 28G  H4   C3   N4   108.52  3.000
 28G  H5   C3   C2   110.33  3.000
 28G  H4   C3   C2   110.44  3.000
 28G  N4   C3   C2   112.51  3.000
 28G  S16  C8   N7   121.82  3.000
 28G  S16  C8   N9   116.86  3.000
 28G  N7   C8   N9   121.31  3.000
 28G  N9   C10  C15  115.52  3.000
 28G  C15  C10  C11  117.04  3.000
 28G  N9   C10  C11  127.44  3.000
 28G  H6   C11  C12  120.54  3.000
 28G  H6   C11  C10  120.22  3.000
 28G  C12  C11  C10  119.22  3.000
 28G  C26  C12  C13  121.89  3.000
 28G  C26  C12  C11  120.48  3.000
 28G  C13  C12  C11  117.64  3.000
 28G  N14  C13  O17  119.68  3.000
 28G  O17  C13  C12  116.45  3.000
 28G  N14  C13  C12  123.86  3.000
 28G  S16  C15  N14  124.75  3.000
 28G  N14  C15  C10  125.42  3.000
 28G  S16  C15  C10  109.83  3.000
 28G  C18  O17  C13  120.13  3.000
 28G  H8   C19  H7   106.24  3.000
 28G  H8   C19  N20  108.75  3.000
 28G  H7   C19  N20  112.67  3.000
 28G  H8   C19  C18  108.60  3.000
 28G  H7   C19  C18  108.20  3.000
 28G  N20  C19  C18  112.14  3.000
 28G  H10  C21  H9   106.94  3.000
 28G  H10  C21  N20  110.25  3.000
 28G  H9   C21  N20  111.66  3.000
 28G  H10  C21  C22  108.50  3.000
 28G  H9   C21  C22  109.78  3.000
 28G  N20  C21  C22  109.64  3.000
 28G  H12  C22  H11  107.99  3.000
 28G  H12  C22  O23  107.37  3.000
 28G  H11  C22  O23  110.52  3.000
 28G  H12  C22  C21  110.28  3.000
 28G  H11  C22  C21  109.00  3.000
 28G  O23  C22  C21  111.62  3.000
 28G  H14  C24  H13  107.91  3.000
 28G  H14  C24  O23  110.73  3.000
 28G  H13  C24  O23  107.30  3.000
 28G  H14  C24  C25  109.04  3.000
 28G  H13  C24  C25  110.18  3.000
 28G  O23  C24  C25  111.61  3.000
 28G  H15  C27  C26  120.28  3.000
 28G  H15  C27  C28  120.19  3.000
 28G  C26  C27  C28  119.52  3.000
 28G  H16  C31  N30  115.78  3.000
 28G  H16  C31  C26  120.64  3.000
 28G  N30  C31  C26  123.57  3.000
 28G  H17  C28  C29  120.45  3.000
 28G  H17  C28  C27  121.14  3.000
 28G  C29  C28  C27  118.41  3.000
 28G  H18  C29  N30  116.64  3.000
 28G  H18  C29  C28  120.41  3.000
 28G  N30  C29  C28  122.95  3.000
 28G  C31  C26  C27  117.14  3.000
 28G  C31  C26  C12  122.18  3.000
 28G  C27  C26  C12  120.64  3.000
 28G  O6   C5   N4   124.80  3.000
 28G  O6   C5   N7   120.80  3.000
 28G  N4   C5   N7   114.40  3.000
 28G  H20  C25  H19  107.27  3.000
 28G  H20  C25  N20  112.22  3.000
 28G  H19  C25  N20  109.28  3.000
 28G  H20  C25  C24  109.65  3.000
 28G  H19  C25  C24  108.65  3.000
 28G  N20  C25  C24  109.68  3.000
 28G  H22  C18  H21  107.40  3.000
 28G  H22  C18  C19  110.19  3.000
 28G  H21  C18  C19  111.69  3.000
 28G  H22  C18  O17  110.56  3.000
 28G  H21  C18  O17  110.39  3.000
 28G  C19  C18  O17  106.65  3.000
 28G  C29  N30  C31  118.41  3.000
 28G  C10  N9   C8   110.31  3.000
 28G  C15  N14  C13  116.81  3.000
 28G  C25  N20  C21  110.18  3.000
 28G  C21  N20  C19  113.44  3.000
 28G  C25  N20  C19  113.56  3.000
 28G  H24  N7   C5   120.47  3.000
 28G  H24  N7   C8   115.10  3.000
 28G  C5   N7   C8   124.42  3.000
 28G  H25  N4   C5   119.53  3.000
 28G  H25  N4   C3   116.94  3.000
 28G  C5   N4   C3   122.28  3.000
 28G  C24  O23  C22  111.13  3.000
 28G  C15  S16  C8    87.48  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
 28G  CONST_01  C10  C15  S16  C8      0.00   0.0  0
 28G  CONST_02  N14  C15  S16  C8    180.00   0.0  0
 28G  CONST_03  C15  C10  N9   C8      0.00   0.0  0
 28G  CONST_04  C11  C10  N9   C8    180.00   0.0  0
 28G  CONST_05  S16  C8   N9   C10     0.00   0.0  0
 28G  CONST_06  C13  N14  C15  C10     0.00   0.0  0
 28G  CONST_07  C13  C12  C11  C10     0.00   0.0  0
 28G  CONST_08  C26  C12  C11  C10   180.00   0.0  0
 28G  CONST_09  S16  C15  C10  C11   180.00   0.0  0
 28G  CONST_10  N14  C15  C10  C11     0.00   0.0  0
 28G  CONST_11  N14  C13  C12  C11     0.00   0.0  0
 28G  CONST_14  N9   C10  C11  C12   180.00   0.0  0
 28G  CONST_15  C15  C10  C11  C12     0.00   0.0  0
 28G  CONST_16  C15  N14  C13  C12     0.00   0.0  0
 28G  CONST_17  C28  C27  C26  C12   180.00   0.0  0
 28G  CONST_18  N30  C31  C26  C12   180.00   0.0  0
 28G  CONST_19  S16  C15  N14  C13   180.00   0.0  0
 28G  CONST_22  N9   C8   S16  C15     0.00   0.0  0
 28G  CONST_23  N30  C31  C26  C27     0.00   0.0  0
 28G  CONST_24  N30  C29  C28  C27     0.00   0.0  0
 28G  CONST_25  C28  C27  C26  C31     0.00   0.0  0
 28G  CONST_26  C28  C29  N30  C31     0.00   0.0  0
 28G  CONST_27  C26  C27  C28  C29     0.00   0.0  0
 28G  CONST_28  C26  C31  N30  C29     0.00   0.0  0
 28G  CONST_29  N14  C13  C12  C26   180.00   0.0  0
 28G  CONST_30  S16  C15  C10  N9      0.00   0.0  0
 28G  CONST_31  N14  C15  C10  N9    180.00   0.0  0
 28G  CONST_32  N7   C8   N9   C10   180.00   0.0  0
 28G  CONST_33  O17  C13  C12  C11   180.00   0.0  0
 28G  CONST_34  N7   C8   S16  C15   180.00   0.0  0
 28G  CONST_35  O17  C13  N14  C15   180.00   0.0  0
 28G  CONST_36  C26  C12  C13  O17     0.00   0.0  0
 28G  CONST_37  H15  C27  C26  C12     0.00   0.0  0
 28G  CONST_38  H16  C31  C26  C12     0.00   0.0  0
 28G  CONST_39  H6   C11  C12  C13   180.00   0.0  0
 28G  CONST_40  H18  C29  C28  C27   180.00   0.0  0
 28G  CONST_41  H17  C28  C27  C26   180.00   0.0  0
 28G  CONST_42  S16  C8   N7   C5      0.00   0.0  0
 28G  CONST_43  N9   C8   N7   C5    180.00   0.0  0
 28G  CONST_44  H24  N7   C8   N9      0.00   0.0  0
 28G  CONST_45  O6   C5   N7   C8      0.00   0.0  0
 28G  CONST_46  N4   C5   N7   C8    180.00   0.0  0
 28G  CONST_47  O6   C5   N4   C3      0.00   0.0  0
 28G  CONST_48  N7   C5   N4   C3    180.00   0.0  0
 28G  CONST_49  H25  N4   C5   O6    180.00   0.0  0
 28G  Var_01    C24  C25  N20  C21   -57.17  30.0  1
 28G  Var_02    C25  N20  C21  C22    57.25  30.0  1
 28G  Var_03    C25  C24  O23  C22   -56.75  30.0  1
 28G  Var_04    O23  C24  C25  N20    56.89  30.0  1
 28G  Var_05    O23  C22  C21  N20   -57.13  30.0  1
 28G  Var_06    H11  C22  O23  C24   -64.61  30.0  1
 28G  Var_07    C18  C19  N20  C21    80.54  30.0  1
 28G  Var_08    N14  C13  O17  C18   -16.96  30.0  1
 28G  Var_09    C19  C18  O17  C13  -160.58  30.0  1
 28G  Var_10    N20  C19  C18  O17    63.30  30.0  2
 28G  Var_11    N4   C3   C2   C1    120.75  30.0  3
 28G  Var_12    C5   N4   C3   C2     86.77  30.0  3
 28G  Var_13    H1   C1   C2   C3    179.47   0.0  2

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
 28G  plan-1  C12  0.020
 28G  plan-1  C27  0.020
 28G  plan-1  C31  0.020
 28G  plan-1  C28  0.020
 28G  plan-1  C29  0.020
 28G  plan-1  C26  0.020
 28G  plan-1  N30  0.020
 28G  plan-1  H15  0.020
 28G  plan-1  H16  0.020
 28G  plan-1  H17  0.020
 28G  plan-1  H18  0.020
 28G  plan-2  C8   0.020
 28G  plan-2  C10  0.020
 28G  plan-2  C11  0.020
 28G  plan-2  C12  0.020
 28G  plan-2  C13  0.020
 28G  plan-2  C15  0.020
 28G  plan-2  O17  0.020
 28G  plan-2  C26  0.020
 28G  plan-2  N9   0.020
 28G  plan-2  N14  0.020
 28G  plan-2  N7   0.020
 28G  plan-2  S16  0.020
 28G  plan-2  H6   0.020
 28G  plan-3  C3   0.020
 28G  plan-3  C8   0.020
 28G  plan-3  C5   0.020
 28G  plan-3  N7   0.020
 28G  plan-3  N4   0.020
 28G  plan-3  O6   0.020
 28G  plan-3  H24  0.020
 28G  plan-3  H25  0.020
 28G  plan-4  C1   0.020
 28G  plan-4  C2   0.020
 28G  plan-4  C3   0.020
 28G  plan-4  H1   0.020
 28G  plan-4  H2   0.020
 28G  plan-4  H3   0.020

