# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 12:35:39 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 1-[1-(imidazo[1,2-a]pyridin-5-yl)-7-(morpholin-4-yl)indolizin-3-yl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1cc(c2cccc3nccn23)c4cc(ccn14)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
 5L0  5L0  1-[1-(imidazo[1,2-a]pyridin-5-yl)-7-(morpholin-4-yl)indolizin-3-yl]ethanone  ligand  47  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5L0
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
 5L0  CAN  C  CH2   0  -0.325   4.6638  -0.0989   0.6921
 5L0  CAL  C  CH2   0  -0.188   5.9002  -0.7857   0.1459
 5L0  OAQ  O  O2    0  -0.479   5.7358  -2.1834   0.0923
 5L0  CAM  C  CH2   0  -0.185   4.6449  -2.5121  -0.7336
 5L0  CAO  C  CH2   0  -0.331   3.3452  -1.8998  -0.2414
 5L0  NAY  N  NT    0  -0.527   3.4922  -0.4634  -0.0946
 5L0  CAS  C  CR6   0   0.521   2.3709   0.3251  -0.0693
 5L0  CAK  C  CR16  0  -0.548   1.0889  -0.1899  -0.1594
 5L0  CAX  C  CR56  0   0.485  -0.0212   0.6606  -0.2032
 5L0  CAF  C  CR16  0  -0.437   2.4893   1.7473   0.0088
 5L0  CAI  C  CR16  0   0.016   1.4006   2.5500  -0.0128
 5L0  NBA  N  N     0  -0.626   0.1495   2.0232  -0.1197
 5L0  CAU  C  CR5   0   0.225  -1.0947   2.6542  -0.1450
 5L0  CAR  C  C     0   0.334  -1.3033   4.0781  -0.0860
 5L0  OAB  O  O     0  -0.445  -0.3830   4.8851  -0.0261
 5L0  CAA  C  CH3   0  -0.795  -2.7411   4.5368  -0.0908
 5L0  CAJ  C  CR15  0  -0.379  -2.0427   1.6479  -0.2435
 5L0  CAT  C  CR5   0  -0.062  -1.4064   0.4080  -0.2842
 5L0  CAV  C  CR6   0   0.343  -2.0117  -0.9047  -0.4446
 5L0  NAZ  N  N     0  -0.567  -3.0963  -1.2381   0.3358
 5L0  CAH  C  CR15  0  -0.133  -3.7305  -0.5406   1.3341
 5L0  CAD  C  CR15  0  -0.202  -4.7322  -1.3647   1.7684
 5L0  NAP  N  N     0  -0.482  -4.7481  -2.5382   1.0926
 5L0  CAW  C  CR56  0   0.514  -3.7516  -2.4583   0.2304
 5L0  CAG  C  CR16  0  -0.395  -3.2832  -3.4091  -0.6977
 5L0  CAC  C  CR16  0  -0.149  -2.1997  -3.0991  -1.4637
 5L0  CAE  C  CR16  0  -0.448  -1.5707  -1.8386  -1.3393
 5L0  H1   H  HCH2  0   0.238   4.5149  -0.3757   1.7443
 5L0  H2   H  HCH2  0   0.266   4.8361   0.9742   0.6611
 5L0  H3   H  HCH2  0   0.211   6.1269  -0.3855  -0.8521
 5L0  H4   H  HCH2  0   0.247   6.7492  -0.5755   0.7974
 5L0  H5   H  HCH2  0   0.210   4.8293  -2.1782  -1.7642
 5L0  H6   H  HCH2  0   0.248   4.5500  -3.5985  -0.7434
 5L0  H7   H  HCH2  0   0.260   2.5827  -2.1217  -0.9882
 5L0  H8   H  HCH2  0   0.237   3.0334  -2.3670   0.7030
 5L0  H9   H  HCR6  0   0.281   0.8982  -1.2521  -0.1750
 5L0  H10  H  HCR6  0   0.291   3.4510   2.2330   0.0647
 5L0  H11  H  HCR6  0   0.322   1.4755   3.6224   0.0385
 5L0  H12  H  HCH3  0   0.265  -3.2638   4.1810   0.7986
 5L0  H13  H  HCH3  0   0.265  -2.7848   5.6235  -0.1065
 5L0  H14  H  HCH3  0   0.262  -3.2795   4.1530  -0.9578
 5L0  H15  H  HCR5  0   0.284  -3.1066   1.8155  -0.3137
 5L0  H16  H  HCR5  0   0.301  -3.4260   0.4394   1.6534
 5L0  H17  H  HCR5  0   0.257  -5.4457  -1.1511   2.5501
 5L0  H18  H  HCR6  0   0.274  -3.7895  -4.3612  -0.7701
 5L0  H19  H  HCR6  0   0.270  -1.8177  -3.8092  -2.1840
 5L0  H20  H  HCR6  0   0.278  -0.7393  -1.5908  -1.9840

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
 5L0  NAP  CAW  aromatic  1.320  0.020  1.320
 5L0  NAP  CAD  aromatic  1.354  0.020  1.354
 5L0  CAG  CAW  aromatic  1.409  0.020  1.409
 5L0  CAG  CAC  aromatic  1.363  0.020  1.363
 5L0  CAW  NAZ  aromatic  1.389  0.020  1.389
 5L0  CAD  CAH  aromatic  1.368  0.020  1.368
 5L0  CAC  CAE  aromatic  1.414  0.020  1.414
 5L0  CAH  NAZ  aromatic  1.373  0.020  1.373
 5L0  NAZ  CAV  aromatic  1.377  0.020  1.377
 5L0  CAE  CAV  aromatic  1.366  0.020  1.366
 5L0  CAV  CAT  single    1.454  0.020  1.454
 5L0  CAJ  CAT  aromatic  1.394  0.020  1.394
 5L0  CAJ  CAU  aromatic  1.386  0.020  1.386
 5L0  CAT  CAX  aromatic  1.410  0.020  1.410
 5L0  CAA  CAR  single    1.509  0.020  1.509
 5L0  CAU  CAR  single    1.440  0.020  1.440
 5L0  CAU  NBA  aromatic  1.395  0.020  1.395
 5L0  CAX  CAK  aromatic  1.399  0.020  1.399
 5L0  CAX  NBA  aromatic  1.376  0.020  1.376
 5L0  CAR  OAB  double    1.225  0.020  1.225
 5L0  CAK  CAS  aromatic  1.384  0.020  1.384
 5L0  NBA  CAI  aromatic  1.362  0.020  1.362
 5L0  CAO  NAY  single    1.451  0.020  1.451
 5L0  CAO  CAM  single    1.519  0.020  1.519
 5L0  CAS  NAY  single    1.371  0.020  1.371
 5L0  CAS  CAF  aromatic  1.429  0.020  1.429
 5L0  CAI  CAF  aromatic  1.353  0.020  1.353
 5L0  NAY  CAN  single    1.458  0.020  1.458
 5L0  CAM  OAQ  single    1.407  0.020  1.407
 5L0  OAQ  CAL  single    1.408  0.020  1.408
 5L0  CAN  CAL  single    1.516  0.020  1.516
 5L0  CAN  H1   single    0.970  0.020  1.090
 5L0  CAN  H2   single    0.970  0.020  1.090
 5L0  CAL  H3   single    0.970  0.020  1.090
 5L0  CAL  H4   single    0.970  0.020  1.090
 5L0  CAM  H5   single    0.970  0.020  1.090
 5L0  CAM  H6   single    0.970  0.020  1.090
 5L0  CAO  H7   single    0.970  0.020  1.090
 5L0  CAO  H8   single    0.970  0.020  1.090
 5L0  CAK  H9   single    0.930  0.020  1.080
 5L0  CAF  H10  single    0.930  0.020  1.080
 5L0  CAI  H11  single    0.930  0.020  1.080
 5L0  CAA  H12  single    0.970  0.020  1.090
 5L0  CAA  H13  single    0.970  0.020  1.090
 5L0  CAA  H14  single    0.970  0.020  1.090
 5L0  CAJ  H15  single    0.930  0.020  1.080
 5L0  CAH  H16  single    0.930  0.020  1.080
 5L0  CAD  H17  single    0.930  0.020  1.080
 5L0  CAG  H18  single    0.930  0.020  1.080
 5L0  CAC  H19  single    0.930  0.020  1.080
 5L0  CAE  H20  single    0.930  0.020  1.080

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
 5L0  H2   CAN  H1   107.31  3.000
 5L0  H2   CAN  NAY  111.03  3.000
 5L0  H1   CAN  NAY  110.19  3.000
 5L0  H2   CAN  CAL  107.92  3.000
 5L0  H1   CAN  CAL  109.98  3.000
 5L0  NAY  CAN  CAL  110.35  3.000
 5L0  H4   CAL  H3   108.16  3.000
 5L0  H4   CAL  OAQ  107.75  3.000
 5L0  H3   CAL  OAQ  110.54  3.000
 5L0  H4   CAL  CAN  109.41  3.000
 5L0  H3   CAL  CAN  109.30  3.000
 5L0  OAQ  CAL  CAN  111.60  3.000
 5L0  CAM  OAQ  CAL  110.16  3.000
 5L0  H6   CAM  H5   107.98  3.000
 5L0  H6   CAM  CAO  109.27  3.000
 5L0  H5   CAM  CAO  108.97  3.000
 5L0  H6   CAM  OAQ  107.79  3.000
 5L0  H5   CAM  OAQ  110.45  3.000
 5L0  CAO  CAM  OAQ  112.28  3.000
 5L0  H8   CAO  H7   107.69  3.000
 5L0  H8   CAO  NAY  111.26  3.000
 5L0  H7   CAO  NAY  109.97  3.000
 5L0  H8   CAO  CAM  110.48  3.000
 5L0  H7   CAO  CAM  107.13  3.000
 5L0  NAY  CAO  CAM  110.19  3.000
 5L0  CAS  NAY  CAO  119.22  3.000
 5L0  CAS  NAY  CAN  120.24  3.000
 5L0  CAO  NAY  CAN  112.55  3.000
 5L0  CAF  CAS  CAK  116.77  3.000
 5L0  CAF  CAS  NAY  120.37  3.000
 5L0  CAK  CAS  NAY  122.83  3.000
 5L0  H9   CAK  CAX  117.23  3.000
 5L0  H9   CAK  CAS  122.05  3.000
 5L0  CAX  CAK  CAS  120.71  3.000
 5L0  CAT  CAX  NBA  107.62  3.000
 5L0  NBA  CAX  CAK  120.11  3.000
 5L0  CAT  CAX  CAK  132.24  3.000
 5L0  H10  CAF  CAI  116.82  3.000
 5L0  H10  CAF  CAS  121.65  3.000
 5L0  CAI  CAF  CAS  121.52  3.000
 5L0  H11  CAI  NBA  116.95  3.000
 5L0  H11  CAI  CAF  122.31  3.000
 5L0  NBA  CAI  CAF  120.74  3.000
 5L0  CAU  NBA  CAI  130.22  3.000
 5L0  CAI  NBA  CAX  120.13  3.000
 5L0  CAU  NBA  CAX  109.64  3.000
 5L0  CAJ  CAU  CAR  128.43  3.000
 5L0  CAR  CAU  NBA  125.13  3.000
 5L0  CAJ  CAU  NBA  106.43  3.000
 5L0  CAA  CAR  OAB  121.03  3.000
 5L0  OAB  CAR  CAU  122.98  3.000
 5L0  CAA  CAR  CAU  115.99  3.000
 5L0  H14  CAA  H13  108.68  3.000
 5L0  H14  CAA  H12  107.27  3.000
 5L0  H13  CAA  H12  108.56  3.000
 5L0  H14  CAA  CAR  111.47  3.000
 5L0  H13  CAA  CAR  109.99  3.000
 5L0  H12  CAA  CAR  110.77  3.000
 5L0  H15  CAJ  CAT  125.88  3.000
 5L0  H15  CAJ  CAU  124.48  3.000
 5L0  CAT  CAJ  CAU  109.61  3.000
 5L0  CAV  CAT  CAJ  128.02  3.000
 5L0  CAJ  CAT  CAX  106.70  3.000
 5L0  CAV  CAT  CAX  125.22  3.000
 5L0  CAE  CAV  NAZ  117.37  3.000
 5L0  CAE  CAV  CAT  123.70  3.000
 5L0  NAZ  CAV  CAT  118.93  3.000
 5L0  CAW  NAZ  CAH  106.47  3.000
 5L0  CAH  NAZ  CAV  130.75  3.000
 5L0  CAW  NAZ  CAV  122.77  3.000
 5L0  H16  CAH  CAD  131.50  3.000
 5L0  H16  CAH  NAZ  123.25  3.000
 5L0  CAD  CAH  NAZ  105.25  3.000
 5L0  H17  CAD  NAP  121.66  3.000
 5L0  H17  CAD  CAH  126.49  3.000
 5L0  NAP  CAD  CAH  111.86  3.000
 5L0  CAW  NAP  CAD  105.34  3.000
 5L0  CAG  CAW  NAP  129.82  3.000
 5L0  CAG  CAW  NAZ  119.08  3.000
 5L0  NAP  CAW  NAZ  111.08  3.000
 5L0  H18  CAG  CAC  122.37  3.000
 5L0  H18  CAG  CAW  118.87  3.000
 5L0  CAC  CAG  CAW  118.76  3.000
 5L0  H19  CAC  CAE  119.13  3.000
 5L0  H19  CAC  CAG  120.40  3.000
 5L0  CAE  CAC  CAG  120.47  3.000
 5L0  H20  CAE  CAC  119.61  3.000
 5L0  H20  CAE  CAV  118.82  3.000
 5L0  CAC  CAE  CAV  121.55  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
 5L0  CONST_01  CAT  CAX  CAK  CAS   180.00   0.0  0
 5L0  CONST_02  NBA  CAX  CAK  CAS     0.00   0.0  0
 5L0  CONST_03  NBA  CAI  CAF  CAS     0.00   0.0  0
 5L0  CONST_04  CAV  CAT  CAX  CAK     0.00   0.0  0
 5L0  CONST_05  CAJ  CAT  CAX  CAK   180.00   0.0  0
 5L0  CONST_06  CAU  NBA  CAX  CAK   180.00   0.0  0
 5L0  CONST_07  CAI  NBA  CAX  CAK     0.00   0.0  0
 5L0  CONST_08  CAI  CAF  CAS  CAK     0.00   0.0  0
 5L0  CONST_11  CAU  CAJ  CAT  CAX     0.00   0.0  0
 5L0  CONST_12  CAF  CAS  CAK  CAX     0.00   0.0  0
 5L0  CONST_13  CAJ  CAU  NBA  CAX     0.00   0.0  0
 5L0  CONST_14  CAF  CAI  NBA  CAX     0.00   0.0  0
 5L0  CONST_15  CAU  NBA  CAI  CAF   180.00   0.0  0
 5L0  CONST_16  CAJ  CAU  NBA  CAI   180.00   0.0  0
 5L0  CONST_17  CAT  CAX  NBA  CAI   180.00   0.0  0
 5L0  CONST_18  CAT  CAJ  CAU  NBA     0.00   0.0  0
 5L0  CONST_19  CAV  CAT  CAX  NBA   180.00   0.0  0
 5L0  CONST_20  CAJ  CAT  CAX  NBA     0.00   0.0  0
 5L0  CONST_21  CAV  CAT  CAJ  CAU   180.00   0.0  0
 5L0  CONST_22  CAT  CAX  NBA  CAU     0.00   0.0  0
 5L0  CONST_25  CAW  NAZ  CAV  CAT   180.00   0.0  0
 5L0  CONST_26  CAH  NAZ  CAV  CAT     0.00   0.0  0
 5L0  CONST_27  CAC  CAE  CAV  CAT   180.00   0.0  0
 5L0  CONST_28  NAP  CAW  NAZ  CAV   180.00   0.0  0
 5L0  CONST_29  CAG  CAW  NAZ  CAV     0.00   0.0  0
 5L0  CONST_30  CAD  CAH  NAZ  CAV   180.00   0.0  0
 5L0  CONST_31  CAG  CAC  CAE  CAV     0.00   0.0  0
 5L0  CONST_32  CAD  NAP  CAW  NAZ     0.00   0.0  0
 5L0  CONST_33  CAC  CAG  CAW  NAZ     0.00   0.0  0
 5L0  CONST_34  NAP  CAD  CAH  NAZ     0.00   0.0  0
 5L0  CONST_35  CAC  CAE  CAV  NAZ     0.00   0.0  0
 5L0  CONST_36  CAW  NAP  CAD  CAH     0.00   0.0  0
 5L0  CONST_37  NAP  CAW  NAZ  CAH     0.00   0.0  0
 5L0  CONST_38  CAG  CAW  NAZ  CAH   180.00   0.0  0
 5L0  CONST_39  CAE  CAV  NAZ  CAH   180.00   0.0  0
 5L0  CONST_40  CAG  CAW  NAP  CAD   180.00   0.0  0
 5L0  CONST_41  CAW  NAZ  CAH  CAD     0.00   0.0  0
 5L0  CONST_42  CAC  CAG  CAW  NAP   180.00   0.0  0
 5L0  CONST_43  CAE  CAC  CAG  CAW     0.00   0.0  0
 5L0  CONST_44  CAE  CAV  NAZ  CAW     0.00   0.0  0
 5L0  CONST_45  CAX  CAK  CAS  NAY   180.00   0.0  0
 5L0  CONST_46  CAI  CAF  CAS  NAY   180.00   0.0  0
 5L0  CONST_47  CAR  CAU  NBA  CAX   180.00   0.0  0
 5L0  CONST_48  CAR  CAU  NBA  CAI     0.00   0.0  0
 5L0  CONST_49  CAT  CAJ  CAU  CAR   180.00   0.0  0
 5L0  CONST_50  H9   CAK  CAS  NAY     0.00   0.0  0
 5L0  CONST_51  H10  CAF  CAS  NAY     0.00   0.0  0
 5L0  CONST_52  H11  CAI  CAF  CAS   180.00   0.0  0
 5L0  CONST_53  H15  CAJ  CAT  CAX   180.00   0.0  0
 5L0  CONST_54  H20  CAE  CAV  CAT     0.00   0.0  0
 5L0  CONST_55  H16  CAH  NAZ  CAV     0.00   0.0  0
 5L0  CONST_56  H19  CAC  CAE  CAV   180.00   0.0  0
 5L0  CONST_57  H18  CAG  CAW  NAZ   180.00   0.0  0
 5L0  CONST_58  H17  CAD  CAH  NAZ   180.00   0.0  0
 5L0  Var_01    CAM  CAO  NAY  CAN   -51.08  30.0  1
 5L0  Var_02    CAK  CAS  NAY  CAN  -145.66  30.0  1
 5L0  Var_03    CAO  CAM  OAQ  CAL   -59.32  30.0  1
 5L0  Var_04    CAO  NAY  CAN  CAL    51.79  30.0  1
 5L0  Var_05    NAY  CAO  CAM  OAQ    54.86  30.0  1
 5L0  Var_06    NAY  CAN  CAL  OAQ   -55.75  30.0  1
 5L0  Var_07    H3   CAL  OAQ  CAM   -62.28  30.0  1
 5L0  Var_08    CAA  CAR  CAU  NBA  -178.42  30.0  2
 5L0  Var_09    H12  CAA  CAR  CAU    63.50  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
 5L0  plan-1  NAY  0.020
 5L0  plan-1  CAS  0.020
 5L0  plan-1  CAK  0.020
 5L0  plan-1  CAX  0.020
 5L0  plan-1  CAF  0.020
 5L0  plan-1  CAI  0.020
 5L0  plan-1  NBA  0.020
 5L0  plan-1  CAU  0.020
 5L0  plan-1  CAR  0.020
 5L0  plan-1  CAJ  0.020
 5L0  plan-1  CAT  0.020
 5L0  plan-1  CAV  0.020
 5L0  plan-1  H9   0.020
 5L0  plan-1  H10  0.020
 5L0  plan-1  H11  0.020
 5L0  plan-1  H15  0.020
 5L0  plan-2  CAT  0.020
 5L0  plan-2  CAV  0.020
 5L0  plan-2  NAZ  0.020
 5L0  plan-2  CAH  0.020
 5L0  plan-2  CAD  0.020
 5L0  plan-2  NAP  0.020
 5L0  plan-2  CAW  0.020
 5L0  plan-2  CAG  0.020
 5L0  plan-2  CAC  0.020
 5L0  plan-2  CAE  0.020
 5L0  plan-2  H16  0.020
 5L0  plan-2  H17  0.020
 5L0  plan-2  H18  0.020
 5L0  plan-2  H19  0.020
 5L0  plan-2  H20  0.020
 5L0  plan-3  CAU  0.020
 5L0  plan-3  CAR  0.020
 5L0  plan-3  OAB  0.020
 5L0  plan-3  CAA  0.020

