# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 12:31:24 2021
#   Inital geometry file: a 96 line input string
#   Ligand name: 4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](n1cc(C)c2c(Cl)cc(nc12)C(N)=O)[C@]3(F)CCNC3
#
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
 WFY  WFY  4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide  ligand  40  22  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WFY
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
 WFY  CLAM  CL  CL    0  -0.109  23.8657  36.4159   2.1714
 WFY  CAD   C   CR6   0  -0.090  23.3427  35.2956   0.9690
 WFY  CAA   C   CR16  0  -0.302  23.0987  33.9810   1.3167
 WFY  CAB   C   CR6   0   0.100  22.6789  33.0884   0.3265
 WFY  CAJ   C   C     0   0.493  22.4279  31.6552   0.6986
 WFY  OAL   O   O     0  -0.476  22.5553  31.2715   1.8533
 WFY  NAK   N   NH2   0  -0.809  22.0686  30.8697  -0.3197
 WFY  NAC   N   N     0  -0.473  22.4937  33.4295  -0.9397
 WFY  CAF   C   CR56  0   0.514  22.7330  34.6880  -1.2432
 WFY  CAE   C   CR56  0   0.153  23.1675  35.7014  -0.3487
 WFY  CAI   C   CR5   0  -0.070  23.3057  36.9024  -1.1065
 WFY  CAN   C   CH3   0  -0.750  23.7331  38.2548  -0.6428
 WFY  CAH   C   CR15  0  -0.028  22.9611  36.5657  -2.3849
 WFY  NAG   N   NR5   0  -0.531  22.6088  35.2426  -2.4801
 WFY  CAO   C   CH1   0  -0.201  22.2110  34.5305  -3.6854
 WFY  CAP   C   CH3   0  -0.670  21.1551  35.3125  -4.4556
 WFY  CAQ   C   CR5   0   0.431  23.4247  34.1656  -4.5326
 WFY  FAV   F   F     0  -0.383  23.9889  35.3604  -5.0029
 WFY  CAR   C   CH2   0  -0.536  23.0973  33.2645  -5.7290
 WFY  CAT   C   CH2   0  -0.283  24.2478  32.2448  -5.7879
 WFY  NAS   N   NR15  0  -0.609  25.2558  32.8035  -4.8967
 WFY  CAU   C   CH2   0  -0.328  24.5113  33.3914  -3.8009
 WFY  H1    H   HCR6  0   0.288  23.2318  33.6420   2.3337
 WFY  H2    H   HNH2  0   0.406  21.8895  29.8907  -0.1709
 WFY  H3    H   HNH2  0   0.411  21.9885  31.2412  -1.2515
 WFY  H4    H   HCH3  0   0.242  23.0691  38.6504   0.1261
 WFY  H5    H   HCH3  0   0.242  24.7398  38.2418  -0.2241
 WFY  H6    H   HCH3  0   0.246  23.7294  38.9575  -1.4753
 WFY  H7    H   HCR5  0   0.299  22.9358  37.2106  -3.2483
 WFY  H8    H   HCH1  0   0.283  21.7631  33.5941  -3.3468
 WFY  H9    H   HCH3  0   0.255  20.2883  35.4973  -3.8229
 WFY  H10   H   HCH3  0   0.241  21.5241  36.2697  -4.8209
 WFY  H11   H   HCH3  0   0.257  20.8195  34.7398  -5.3189
 WFY  H12   H   HCH2  0   0.267  23.0148  33.8615  -6.6371
 WFY  H13   H   HCH2  0   0.258  22.1400  32.7603  -5.5914
 WFY  H14   H   HCH2  0   0.209  23.8846  31.2640  -5.4543
 WFY  H15   H   HCH2  0   0.234  24.6427  32.1192  -6.7969
 WFY  H16   H   HNR5  0   0.355  25.9018  32.0970  -4.5717
 WFY  H18   H   HCH2  0   0.214  24.0361  32.6467  -3.1437
 WFY  H19   H   HCH2  0   0.251  25.1376  34.0318  -3.1772

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
 WFY  CAT  CAR   single    1.539  0.020  1.539
 WFY  CAT  NAS   single    1.457  0.020  1.457
 WFY  CAR  CAQ   single    1.533  0.020  1.533
 WFY  FAV  CAQ   single    1.402  0.020  1.402
 WFY  NAS  CAU   single    1.449  0.020  1.449
 WFY  CAQ  CAU   single    1.522  0.020  1.522
 WFY  CAQ  CAO   single    1.524  0.020  1.524
 WFY  CAP  CAO   single    1.523  0.020  1.523
 WFY  CAO  NAG   single    1.455  0.020  1.455
 WFY  CAH  NAG   aromatic  1.372  0.020  1.372
 WFY  CAH  CAI   aromatic  1.366  0.020  1.366
 WFY  NAG  CAF   aromatic  1.361  0.020  1.361
 WFY  CAI  CAN   single    1.492  0.020  1.492
 WFY  CAI  CAE   aromatic  1.427  0.020  1.427
 WFY  CAF  NAC   aromatic  1.317  0.020  1.317
 WFY  CAF  CAE   aromatic  1.420  0.020  1.420
 WFY  NAC  CAB   aromatic  1.324  0.020  1.324
 WFY  NAK  CAJ   single    1.335  0.020  1.335
 WFY  CAE  CAD   aromatic  1.390  0.020  1.390
 WFY  CAB  CAJ   single    1.502  0.020  1.502
 WFY  CAB  CAA   aromatic  1.398  0.020  1.398
 WFY  CAJ  OAL   double    1.224  0.020  1.224
 WFY  CAD  CAA   aromatic  1.382  0.020  1.382
 WFY  CAD  CLAM  single    1.725  0.020  1.725
 WFY  CAA  H1    single    0.930  0.020  1.080
 WFY  NAK  H2    single    0.860  0.020  1.020
 WFY  NAK  H3    single    0.860  0.020  1.020
 WFY  CAN  H4    single    0.970  0.020  1.090
 WFY  CAN  H5    single    0.970  0.020  1.090
 WFY  CAN  H6    single    0.970  0.020  1.090
 WFY  CAH  H7    single    0.930  0.020  1.080
 WFY  CAO  H8    single    0.970  0.020  1.090
 WFY  CAP  H9    single    0.970  0.020  1.090
 WFY  CAP  H10   single    0.970  0.020  1.090
 WFY  CAP  H11   single    0.970  0.020  1.090
 WFY  CAR  H12   single    0.970  0.020  1.090
 WFY  CAR  H13   single    0.970  0.020  1.090
 WFY  CAT  H14   single    0.970  0.020  1.090
 WFY  CAT  H15   single    0.970  0.020  1.090
 WFY  NAS  H16   single    0.890  0.020  1.040
 WFY  CAU  H18   single    0.970  0.020  1.090
 WFY  CAU  H19   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
 WFY  CAE  CAD  CAA   119.62  3.000
 WFY  CAA  CAD  CLAM  119.75  3.000
 WFY  CAE  CAD  CLAM  120.63  3.000
 WFY  H1   CAA  CAB   120.24  3.000
 WFY  H1   CAA  CAD   120.92  3.000
 WFY  CAB  CAA  CAD   118.84  3.000
 WFY  NAC  CAB  CAJ   117.34  3.000
 WFY  CAJ  CAB  CAA   118.95  3.000
 WFY  NAC  CAB  CAA   123.70  3.000
 WFY  NAK  CAJ  OAL   124.28  3.000
 WFY  OAL  CAJ  CAB   121.05  3.000
 WFY  NAK  CAJ  CAB   114.67  3.000
 WFY  H3   NAK  H2    118.81  3.000
 WFY  H3   NAK  CAJ   120.69  3.000
 WFY  H2   NAK  CAJ   120.50  3.000
 WFY  CAF  NAC  CAB   116.18  3.000
 WFY  NAG  CAF  CAE   108.04  3.000
 WFY  CAE  CAF  NAC   126.35  3.000
 WFY  NAG  CAF  NAC   125.62  3.000
 WFY  CAI  CAE  CAF   107.21  3.000
 WFY  CAF  CAE  CAD   115.31  3.000
 WFY  CAI  CAE  CAD   137.49  3.000
 WFY  CAH  CAI  CAN   125.90  3.000
 WFY  CAN  CAI  CAE   128.73  3.000
 WFY  CAH  CAI  CAE   105.37  3.000
 WFY  H6   CAN  H5    107.71  3.000
 WFY  H6   CAN  H4    107.62  3.000
 WFY  H5   CAN  H4    107.20  3.000
 WFY  H6   CAN  CAI   110.26  3.000
 WFY  H5   CAN  CAI   111.90  3.000
 WFY  H4   CAN  CAI   111.93  3.000
 WFY  H7   CAH  NAG   121.01  3.000
 WFY  H7   CAH  CAI   127.44  3.000
 WFY  NAG  CAH  CAI   111.54  3.000
 WFY  CAO  NAG  CAH   126.82  3.000
 WFY  CAH  NAG  CAF   107.84  3.000
 WFY  CAO  NAG  CAF   125.32  3.000
 WFY  H8   CAO  CAQ   107.08  3.000
 WFY  H8   CAO  CAP   108.23  3.000
 WFY  CAQ  CAO  CAP   113.20  3.000
 WFY  H8   CAO  NAG   105.96  3.000
 WFY  CAP  CAO  NAG   110.92  3.000
 WFY  CAQ  CAO  NAG   111.08  3.000
 WFY  H11  CAP  H10   107.51  3.000
 WFY  H11  CAP  H9    107.73  3.000
 WFY  H10  CAP  H9    108.39  3.000
 WFY  H11  CAP  CAO   110.15  3.000
 WFY  H10  CAP  CAO   112.71  3.000
 WFY  H9   CAP  CAO   110.19  3.000
 WFY  CAU  CAQ  CAR   103.22  3.000
 WFY  CAU  CAQ  FAV   107.90  3.000
 WFY  CAR  CAQ  FAV   108.96  3.000
 WFY  CAU  CAQ  CAO   115.03  3.000
 WFY  FAV  CAQ  CAO   107.62  3.000
 WFY  CAR  CAQ  CAO   113.85  3.000
 WFY  H13  CAR  H12   106.98  3.000
 WFY  H13  CAR  CAT   110.78  3.000
 WFY  H12  CAR  CAT   112.81  3.000
 WFY  H13  CAR  CAQ   111.14  3.000
 WFY  H12  CAR  CAQ   110.15  3.000
 WFY  CAT  CAR  CAQ   105.05  3.000
 WFY  H15  CAT  H14   107.34  3.000
 WFY  H15  CAT  NAS   111.07  3.000
 WFY  H14  CAT  NAS   112.68  3.000
 WFY  H15  CAT  CAR   112.49  3.000
 WFY  H14  CAT  CAR   109.46  3.000
 WFY  NAS  CAT  CAR   103.88  3.000
 WFY  H16  NAS  CAU   111.63  3.000
 WFY  H16  NAS  CAT   111.76  3.000
 WFY  CAU  NAS  CAT   105.23  3.000
 WFY  H19  CAU  H18   107.67  3.000
 WFY  H19  CAU  NAS   112.04  3.000
 WFY  H18  CAU  NAS   113.49  3.000
 WFY  H19  CAU  CAQ   112.70  3.000
 WFY  H18  CAU  CAQ   108.84  3.000
 WFY  NAS  CAU  CAQ   102.10  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
 WFY  CONST_01  CAH  CAI  CAE  CAD    180.00   0.0  0
 WFY  CONST_02  NAG  CAF  CAE  CAD    180.00   0.0  0
 WFY  CONST_03  NAC  CAF  CAE  CAD      0.00   0.0  0
 WFY  CONST_04  NAC  CAB  CAA  CAD      0.00   0.0  0
 WFY  CONST_05  CAF  NAC  CAB  CAA      0.00   0.0  0
 WFY  CONST_06  CAI  CAE  CAD  CAA    180.00   0.0  0
 WFY  CONST_07  CAF  CAE  CAD  CAA      0.00   0.0  0
 WFY  CONST_08  NAG  CAF  NAC  CAB    180.00   0.0  0
 WFY  CONST_09  CAE  CAF  NAC  CAB      0.00   0.0  0
 WFY  CONST_10  CAE  CAD  CAA  CAB      0.00   0.0  0
 WFY  CONST_11  CAH  NAG  CAF  NAC    180.00   0.0  0
 WFY  CONST_12  CAI  CAE  CAF  NAC    180.00   0.0  0
 WFY  CONST_13  CAI  CAH  NAG  CAF      0.00   0.0  0
 WFY  CONST_14  CAH  CAI  CAE  CAF      0.00   0.0  0
 WFY  CONST_15  NAG  CAH  CAI  CAE      0.00   0.0  0
 WFY  CONST_16  CAH  NAG  CAF  CAE      0.00   0.0  0
 WFY  CONST_17  NAG  CAF  CAE  CAI      0.00   0.0  0
 WFY  CONST_18  CAI  CAE  CAD  CLAM     0.00   0.0  0
 WFY  CONST_19  CAF  CAE  CAD  CLAM   180.00   0.0  0
 WFY  CONST_20  CAB  CAA  CAD  CLAM   180.00   0.0  0
 WFY  CONST_21  CAN  CAI  CAE  CAD      0.00   0.0  0
 WFY  CONST_22  CAJ  CAB  CAA  CAD    180.00   0.0  0
 WFY  CONST_23  CAF  NAC  CAB  CAJ    180.00   0.0  0
 WFY  CONST_24  CAO  NAG  CAF  NAC      0.00   0.0  0
 WFY  CONST_25  CAN  CAI  CAE  CAF    180.00   0.0  0
 WFY  CONST_26  CAO  NAG  CAF  CAE    180.00   0.0  0
 WFY  CONST_27  CAO  NAG  CAH  CAI    180.00   0.0  0
 WFY  CONST_28  NAG  CAH  CAI  CAN    180.00   0.0  0
 WFY  CONST_29  H1   CAA  CAB  NAC    180.00   0.0  0
 WFY  CONST_30  H7   CAH  NAG  CAF    180.00   0.0  0
 WFY  CONST_31  H2   NAK  CAJ  CAB    180.00   0.0  0
 WFY  CONST_32  H3   NAK  CAJ  CAB      0.00   0.0  0
 WFY  Var_01    NAS  CAT  CAR  CAQ    -13.18  30.0  1
 WFY  Var_02    CAT  NAS  CAU  CAQ    -46.61  30.0  1
 WFY  Var_03    CAU  NAS  CAT  CAR     37.33  30.0  1
 WFY  Var_04    NAK  CAJ  CAB  CAA   -178.12  30.0  2
 WFY  Var_05    H4   CAN  CAI  CAE    -60.00  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 WFY  chir_01  CAO  CAQ  CAP  NAG  positiv
 WFY  chir_02  CAQ  CAR  CAU  CAO  positiv

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
 WFY  plan-1  CLAM  0.020
 WFY  plan-1  CAD   0.020
 WFY  plan-1  CAA   0.020
 WFY  plan-1  CAB   0.020
 WFY  plan-1  CAJ   0.020
 WFY  plan-1  NAC   0.020
 WFY  plan-1  CAF   0.020
 WFY  plan-1  CAE   0.020
 WFY  plan-1  CAI   0.020
 WFY  plan-1  CAN   0.020
 WFY  plan-1  CAH   0.020
 WFY  plan-1  NAG   0.020
 WFY  plan-1  CAO   0.020
 WFY  plan-1  H1    0.020
 WFY  plan-1  H7    0.020
 WFY  plan-2  CAB   0.020
 WFY  plan-2  CAJ   0.020
 WFY  plan-2  OAL   0.020
 WFY  plan-2  NAK   0.020
 WFY  plan-2  H2    0.020
 WFY  plan-2  H3    0.020

