# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 23:54:32 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 2-methoxy-4-[3-(morpholin-4-yl)[1,2]thiazolo[4,3-b]pyridin-6-yl]aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1N)c2cnc3c(snc3c2)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
 49J  49J  2-methoxy-4-[3-(morpholin-4-yl)[1,2]thiazolo[4,3-b]pyridin-6-yl]aniline  ligand  42  24  .  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_49J
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
 49J  CAJ  C  CH2   0  -0.340  -5.2271   0.1431   0.2252
 49J  CAH  C  CH2   0  -0.187  -6.1212  -1.0524   0.5062
 49J  OAO  O  O2    0  -0.479  -6.0054  -2.0415  -0.4869
 49J  CAI  C  CH2   0  -0.191  -4.6775  -2.5089  -0.5621
 49J  CAK  C  CH2   0  -0.334  -3.7143  -1.3960  -0.9205
 49J  NAX  N  NT    0  -0.475  -3.8540  -0.2936   0.0275
 49J  CAU  C  CR5   0   0.098  -2.8508   0.5727   0.2393
 49J  SAP  S  S2    0   0.357  -3.1185   2.1757   0.8063
 49J  NAM  N  N     0  -0.614  -1.5321   2.6393   0.8862
 49J  CAV  C  CR56  0   0.242  -0.7884   1.6278   0.4717
 49J  CAG  C  CR16  0  -0.276   0.6297   1.6383   0.4158
 49J  CAW  C  CR56  0   0.140  -1.4562   0.4260   0.0868
 49J  NAL  N  N     0  -0.402  -0.7992  -0.6807  -0.3269
 49J  CAE  C  CR16  0  -0.126   0.4967  -0.6319  -0.3687
 49J  CAS  C  CR6   0   0.009   1.2828   0.5128  -0.0047
 49J  CAR  C  CR6   0   0.080   2.7483   0.4521  -0.1054
 49J  CAF  C  CR16  0  -0.457   3.4362  -0.7318   0.1967
 49J  CAD  C  CR16  0  -0.331   3.4883   1.5606  -0.4973
 49J  CAC  C  CR16  0  -0.313   4.8709   1.4953  -0.5867
 49J  CAQ  C  CR6   0   0.213   5.5659   0.3282  -0.2821
 49J  NAB  N  NH2   0  -0.846   6.9414   0.2696  -0.3104
 49J  CAT  C  CR6   0   0.369   4.8150  -0.7982   0.1193
 49J  OAN  O  O2    0  -0.478   5.5487  -1.8954   0.4089
 49J  CAA  C  CH3   0  -0.435   4.8784  -3.0738   0.8032
 49J  H1   H  HCH2  0   0.257  -5.5818   0.6944  -0.6544
 49J  H2   H  HCH2  0   0.269  -5.2873   0.8088   1.0891
 49J  H3   H  HCH2  0   0.216  -5.8698  -1.4639   1.4928
 49J  H4   H  HCH2  0   0.253  -7.1600  -0.7225   0.5321
 49J  H5   H  HCH2  0   0.215  -4.3747  -2.9654   0.3904
 49J  H6   H  HCH2  0   0.251  -4.6394  -3.2785  -1.3332
 49J  H7   H  HCH2  0   0.289  -2.6957  -1.7724  -0.8976
 49J  H8   H  HCH2  0   0.244  -3.9210  -1.0311  -1.9340
 49J  H12  H  HCR6  0   0.264   1.1687   2.5238   0.7292
 49J  H13  H  HCR6  0   0.256   1.0022  -1.5229  -0.7260
 49J  H14  H  HCR6  0   0.276   2.8770  -1.5975   0.5270
 49J  H15  H  HCR6  0   0.249   2.9883   2.4821  -0.7675
 49J  H16  H  HCR6  0   0.260   5.4262   2.3673  -0.9109
 49J  H17  H  HNH2  0   0.381   7.3864   0.9941  -0.8511
 49J  H18  H  HNH2  0   0.380   7.3447  -0.6347  -0.4961
 49J  H19  H  HCH3  0   0.261   5.6470  -3.8205   0.9871
 49J  H20  H  HCH3  0   0.228   4.3039  -2.9283   1.7221
 49J  H21  H  HCH3  0   0.227   4.2071  -3.4442   0.0233

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
 49J  CAJ  CAH  single    1.519  0.020  1.519
 49J  CAJ  NAX  single    1.454  0.020  1.454
 49J  CAH  OAO  single    1.406  0.020  1.406
 49J  OAO  CAI  single    1.410  0.020  1.410
 49J  CAI  CAK  single    1.515  0.020  1.515
 49J  CAK  NAX  single    1.461  0.020  1.461
 49J  NAX  CAU  single    1.342  0.020  1.342
 49J  CAU  SAP  aromatic  1.721  0.020  1.721
 49J  CAU  CAW  aromatic  1.411  0.020  1.411
 49J  SAP  NAM  aromatic  1.655  0.020  1.655
 49J  NAM  CAV  aromatic  1.322  0.020  1.322
 49J  CAV  CAG  aromatic  1.419  0.020  1.419
 49J  CAV  CAW  aromatic  1.428  0.020  1.428
 49J  CAG  CAS  aromatic  1.367  0.020  1.367
 49J  CAW  NAL  aromatic  1.352  0.020  1.352
 49J  NAL  CAE  aromatic  1.297  0.020  1.297
 49J  CAE  CAS  aromatic  1.436  0.020  1.436
 49J  CAS  CAR  single    1.470  0.020  1.470
 49J  CAR  CAF  aromatic  1.402  0.020  1.402
 49J  CAR  CAD  aromatic  1.389  0.020  1.389
 49J  CAF  CAT  aromatic  1.383  0.020  1.383
 49J  CAD  CAC  aromatic  1.387  0.020  1.387
 49J  CAC  CAQ  aromatic  1.392  0.020  1.392
 49J  CAQ  NAB  single    1.377  0.020  1.377
 49J  CAQ  CAT  aromatic  1.412  0.020  1.412
 49J  CAT  OAN  single    1.351  0.020  1.351
 49J  OAN  CAA  single    1.412  0.020  1.412
 49J  CAJ  H1   single    0.970  0.020  1.090
 49J  CAJ  H2   single    0.970  0.020  1.090
 49J  CAH  H3   single    0.970  0.020  1.090
 49J  CAH  H4   single    0.970  0.020  1.090
 49J  CAI  H5   single    0.970  0.020  1.090
 49J  CAI  H6   single    0.970  0.020  1.090
 49J  CAK  H7   single    0.970  0.020  1.090
 49J  CAK  H8   single    0.970  0.020  1.090
 49J  CAG  H12  single    0.930  0.020  1.080
 49J  CAE  H13  single    0.930  0.020  1.080
 49J  CAF  H14  single    0.930  0.020  1.080
 49J  CAD  H15  single    0.930  0.020  1.080
 49J  CAC  H16  single    0.930  0.020  1.080
 49J  NAB  H17  single    0.890  0.020  1.040
 49J  NAB  H18  single    0.890  0.020  1.040
 49J  CAA  H19  single    0.970  0.020  1.090
 49J  CAA  H20  single    0.970  0.020  1.090
 49J  CAA  H21  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
 49J  H2   CAJ  H1   108.06  3.000
 49J  H2   CAJ  NAX  110.03  3.000
 49J  H1   CAJ  NAX  110.31  3.000
 49J  H2   CAJ  CAH  107.51  3.000
 49J  H1   CAJ  CAH  110.70  3.000
 49J  NAX  CAJ  CAH  110.15  3.000
 49J  H4   CAH  H3   108.07  3.000
 49J  H4   CAH  OAO  107.94  3.000
 49J  H3   CAH  OAO  110.61  3.000
 49J  H4   CAH  CAJ  109.09  3.000
 49J  H3   CAH  CAJ  109.05  3.000
 49J  OAO  CAH  CAJ  111.99  3.000
 49J  CAI  OAO  CAH  110.39  3.000
 49J  H6   CAI  H5   108.07  3.000
 49J  H6   CAI  CAK  109.21  3.000
 49J  H5   CAI  CAK  109.58  3.000
 49J  H6   CAI  OAO  107.74  3.000
 49J  H5   CAI  OAO  110.56  3.000
 49J  CAK  CAI  OAO  111.59  3.000
 49J  H8   CAK  H7   108.15  3.000
 49J  H8   CAK  NAX  109.30  3.000
 49J  H7   CAK  NAX  109.73  3.000
 49J  H8   CAK  CAI  110.07  3.000
 49J  H7   CAK  CAI  109.68  3.000
 49J  NAX  CAK  CAI  109.88  3.000
 49J  CAU  NAX  CAK  121.20  3.000
 49J  CAU  NAX  CAJ  119.37  3.000
 49J  CAK  NAX  CAJ  113.90  3.000
 49J  CAW  CAU  SAP  106.63  3.000
 49J  CAW  CAU  NAX  130.90  3.000
 49J  SAP  CAU  NAX  122.46  3.000
 49J  NAM  SAP  CAU   97.34  3.000
 49J  CAV  NAM  SAP  108.05  3.000
 49J  CAW  CAV  CAG  117.58  3.000
 49J  CAW  CAV  NAM  117.74  3.000
 49J  CAG  CAV  NAM  124.66  3.000
 49J  H12  CAG  CAS  121.62  3.000
 49J  H12  CAG  CAV  119.47  3.000
 49J  CAS  CAG  CAV  118.89  3.000
 49J  NAL  CAW  CAV  122.98  3.000
 49J  NAL  CAW  CAU  126.78  3.000
 49J  CAV  CAW  CAU  110.23  3.000
 49J  CAE  NAL  CAW  117.67  3.000
 49J  H13  CAE  CAS  118.90  3.000
 49J  H13  CAE  NAL  116.43  3.000
 49J  CAS  CAE  NAL  124.66  3.000
 49J  CAR  CAS  CAE  119.70  3.000
 49J  CAR  CAS  CAG  122.08  3.000
 49J  CAE  CAS  CAG  118.21  3.000
 49J  CAD  CAR  CAF  118.24  3.000
 49J  CAD  CAR  CAS  121.15  3.000
 49J  CAF  CAR  CAS  120.61  3.000
 49J  H14  CAF  CAT  119.61  3.000
 49J  H14  CAF  CAR  119.18  3.000
 49J  CAT  CAF  CAR  121.18  3.000
 49J  H15  CAD  CAC  118.97  3.000
 49J  H15  CAD  CAR  120.23  3.000
 49J  CAC  CAD  CAR  120.77  3.000
 49J  H16  CAC  CAQ  118.97  3.000
 49J  H16  CAC  CAD  119.49  3.000
 49J  CAQ  CAC  CAD  121.53  3.000
 49J  CAT  CAQ  NAB  120.20  3.000
 49J  CAT  CAQ  CAC  117.75  3.000
 49J  NAB  CAQ  CAC  122.00  3.000
 49J  H18  NAB  H17  111.70  3.000
 49J  H18  NAB  CAQ  116.22  3.000
 49J  H17  NAB  CAQ  114.93  3.000
 49J  OAN  CAT  CAQ  114.83  3.000
 49J  OAN  CAT  CAF  124.64  3.000
 49J  CAQ  CAT  CAF  120.53  3.000
 49J  CAA  OAN  CAT  118.67  3.000
 49J  H21  CAA  H20  108.78  3.000
 49J  H21  CAA  H19  108.78  3.000
 49J  H20  CAA  H19  108.71  3.000
 49J  H21  CAA  OAN  112.02  3.000
 49J  H20  CAA  OAN  111.90  3.000
 49J  H19  CAA  OAN  106.55  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
 49J  CONST_01  CAV  NAM  SAP  CAU     0.00   0.0  0
 49J  CONST_02  NAM  CAV  CAW  CAU     0.00   0.0  0
 49J  CONST_03  CAG  CAV  CAW  CAU   180.00   0.0  0
 49J  CONST_04  CAE  NAL  CAW  CAU   180.00   0.0  0
 49J  CONST_05  CAV  CAW  CAU  SAP     0.00   0.0  0
 49J  CONST_06  NAL  CAW  CAU  SAP   180.00   0.0  0
 49J  CONST_07  CAG  CAV  NAM  SAP   180.00   0.0  0
 49J  CONST_08  CAW  CAV  NAM  SAP     0.00   0.0  0
 49J  CONST_09  CAW  CAU  SAP  NAM     0.00   0.0  0
 49J  CONST_10  CAS  CAG  CAV  NAM   180.00   0.0  0
 49J  CONST_11  NAL  CAW  CAV  NAM   180.00   0.0  0
 49J  CONST_12  CAE  CAS  CAG  CAV     0.00   0.0  0
 49J  CONST_13  CAR  CAS  CAG  CAV   180.00   0.0  0
 49J  CONST_14  CAE  NAL  CAW  CAV     0.00   0.0  0
 49J  CONST_15  NAL  CAW  CAV  CAG     0.00   0.0  0
 49J  CONST_16  NAL  CAE  CAS  CAG     0.00   0.0  0
 49J  CONST_19  CAS  CAG  CAV  CAW     0.00   0.0  0
 49J  CONST_20  CAS  CAE  NAL  CAW     0.00   0.0  0
 49J  CONST_21  CAR  CAS  CAE  NAL   180.00   0.0  0
 49J  CONST_24  CAT  CAF  CAR  CAS   180.00   0.0  0
 49J  CONST_25  CAC  CAD  CAR  CAS   180.00   0.0  0
 49J  CONST_26  CAQ  CAT  CAF  CAR     0.00   0.0  0
 49J  CONST_27  CAQ  CAC  CAD  CAR     0.00   0.0  0
 49J  CONST_28  CAC  CAD  CAR  CAF     0.00   0.0  0
 49J  CONST_29  CAC  CAQ  CAT  CAF     0.00   0.0  0
 49J  CONST_30  CAT  CAF  CAR  CAD     0.00   0.0  0
 49J  CONST_31  CAT  CAQ  CAC  CAD     0.00   0.0  0
 49J  CONST_32  NAM  SAP  CAU  NAX   180.00   0.0  0
 49J  CONST_33  CAV  CAW  CAU  NAX   180.00   0.0  0
 49J  CONST_34  NAL  CAW  CAU  NAX     0.00   0.0  0
 49J  CONST_35  OAN  CAT  CAF  CAR   180.00   0.0  0
 49J  CONST_36  NAB  CAQ  CAT  CAF   180.00   0.0  0
 49J  CONST_37  NAB  CAQ  CAC  CAD   180.00   0.0  0
 49J  CONST_38  OAN  CAT  CAQ  CAC   180.00   0.0  0
 49J  CONST_39  H12  CAG  CAV  NAM     0.00   0.0  0
 49J  CONST_40  H13  CAE  CAS  CAG   180.00   0.0  0
 49J  CONST_41  H14  CAF  CAR  CAS     0.00   0.0  0
 49J  CONST_42  H15  CAD  CAR  CAS     0.00   0.0  0
 49J  CONST_43  H16  CAC  CAD  CAR   180.00   0.0  0
 49J  Var_01    CAI  CAK  NAX  CAJ   -50.25  30.0  1
 49J  Var_02    SAP  CAU  NAX  CAJ     2.72  30.0  2
 49J  Var_03    CAK  NAX  CAJ  CAH    49.52  30.0  1
 49J  Var_04    CAK  CAI  OAO  CAH   -60.78  30.0  1
 49J  Var_05    NAX  CAJ  CAH  OAO   -53.82  30.0  1
 49J  Var_06    NAX  CAK  CAI  OAO    55.12  30.0  1
 49J  Var_07    H3   CAH  OAO  CAI   -61.80  30.0  1
 49J  Var_08    H19  CAA  OAN  CAT  -179.89  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
 49J  plan-1  CAS  0.020
 49J  plan-1  CAR  0.020
 49J  plan-1  CAF  0.020
 49J  plan-1  CAD  0.020
 49J  plan-1  CAC  0.020
 49J  plan-1  CAQ  0.020
 49J  plan-1  NAB  0.020
 49J  plan-1  CAT  0.020
 49J  plan-1  OAN  0.020
 49J  plan-1  H14  0.020
 49J  plan-1  H15  0.020
 49J  plan-1  H16  0.020
 49J  plan-2  NAX  0.020
 49J  plan-2  CAU  0.020
 49J  plan-2  SAP  0.020
 49J  plan-2  NAM  0.020
 49J  plan-2  CAV  0.020
 49J  plan-2  CAG  0.020
 49J  plan-2  CAW  0.020
 49J  plan-2  NAL  0.020
 49J  plan-2  CAE  0.020
 49J  plan-2  CAS  0.020
 49J  plan-2  CAR  0.020
 49J  plan-2  H12  0.020
 49J  plan-2  H13  0.020
 49J  plan-3  CAQ  0.020
 49J  plan-3  NAB  0.020
 49J  plan-3  H17  0.020
 49J  plan-3  H18  0.020

