# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 06:09:26 2021
#   Inital geometry file: a 136 line input string
#   Ligand name: 5-[(~{Z})-(5-fluoranyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]-2,4-dimethyl-~{N}-(2-pyrrolidin-1-ylethyl)-1~{H}-pyrrole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCN4CCCC4
#
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
 BWC  BWC  5-[(~{Z})-(5-fluoranyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]-2,4-dimethyl-~{N}-(2-pyrrolidin-1-ylethyl)-1~{H}-pyrrole-3-carboxamide  ligand  54  29  .  2022-03-15  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BWC
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
 BWC  OAK  O  O     0  -0.500  -14.3614  42.6832  -50.5518
 BWC  CAI  C  CR5   0   0.536  -13.2603  42.2989  -50.1601
 BWC  NAH  N  NR15  0  -0.762  -12.9161  40.9877  -50.0236
 BWC  CAD  C  CR56  0   0.371  -11.6168  40.8370  -49.5639
 BWC  CAC  C  CR16  0  -0.281  -10.9062  39.6842  -49.2981
 BWC  CAB  C  CR16  0  -0.438   -9.5987  39.8138  -48.8357
 BWC  CAA  C  CR6   0   0.538   -9.0611  41.0767  -48.6587
 BWC  FAG  F  F     0  -0.324   -7.7954  41.1784  -48.2086
 BWC  CAF  C  CR16  0  -0.547   -9.7619  42.2403  -48.9223
 BWC  CAE  C  CR56  0   0.097  -11.0631  42.1110  -49.3837
 BWC  CAJ  C  CR5   0  -0.074  -12.0775  43.0827  -49.7540
 BWC  CAL  C  C1    0  -0.373  -11.9169  44.4369  -49.7166
 BWC  CAM  C  CR5   0   0.325  -12.7844  45.5015  -50.0336
 BWC  CAQ  C  CR5   0   0.050  -12.5110  46.8728  -49.9496
 BWC  CAR  C  CH3   0  -0.820  -11.2115  47.4851  -49.5459
 BWC  NAN  N  NR15  0  -0.723  -14.0748  45.3711  -50.4931
 BWC  CAO  C  CR5   0   0.370  -14.6242  46.5641  -50.7153
 BWC  CAS  C  CH3   0  -0.730  -16.0076  46.7081  -51.2352
 BWC  CAP  C  CR5   0  -0.202  -13.6779  47.5389  -50.3704
 BWC  CAT  C  C     0   0.478  -13.9020  48.9871  -50.5385
 BWC  OAU  O  O     0  -0.499  -14.6040  49.4178  -51.4487
 BWC  NAV  N  NH1   0  -0.623  -13.3165  49.7804  -49.6210
 BWC  CAW  C  CH2   0  -0.320  -13.0880  51.1945  -49.8000
 BWC  CAX  C  CH2   0  -0.282  -11.6181  51.4983  -50.0782
 BWC  NAY  N  NT    0  -0.410  -11.0953  50.7668  -51.2022
 BWC  CAZ  C  CH2   0  -0.280  -11.6101  51.1601  -52.5009
 BWC  CBA  C  CH2   0  -0.462  -10.6961  50.4293  -53.4882
 BWC  CBB  C  CH2   0  -0.461   -9.3949  50.1807  -52.6951
 BWC  CBC  C  CH2   0  -0.274   -9.6531  50.8394  -51.3414
 BWC  H1   H  HNR5  0   0.413  -13.5435  40.2275  -50.2365
 BWC  H2   H  HCR6  0   0.278  -11.3410  38.7044  -49.4426
 BWC  H3   H  HCR6  0   0.279   -9.0064  38.9355  -48.6161
 BWC  H4   H  HCR6  0   0.270   -9.2998  43.2074  -48.7661
 BWC  H5   H  H     0   0.266  -10.9427  44.7722  -49.3758
 BWC  H6   H  HCH3  0   0.252  -11.2198  47.8056  -48.5009
 BWC  H7   H  HCH3  0   0.260  -10.3838  46.7856  -49.6519
 BWC  H8   H  HCH3  0   0.282  -10.9901  48.3620  -50.1570
 BWC  H9   H  HNR5  0   0.432  -14.5011  44.4513  -50.6340
 BWC  H10  H  HCH3  0   0.264  -16.0010  47.0600  -52.2664
 BWC  H11  H  HCH3  0   0.253  -16.5359  45.7566  -51.2050
 BWC  H12  H  HCH3  0   0.259  -16.5734  47.4321  -50.6510
 BWC  H13  H  HNH1  0   0.399  -12.7884  49.3368  -48.8877
 BWC  H14  H  HCH2  0   0.253  -13.3923  51.7350  -48.9011
 BWC  H15  H  HCH2  0   0.251  -13.7239  51.5472  -50.6094
 BWC  H16  H  HCH2  0   0.233  -11.0329  51.2272  -49.1940
 BWC  H17  H  HCH2  0   0.203  -11.5112  52.5905  -50.2008
 BWC  H19  H  HCH2  0   0.187  -11.5359  52.2524  -52.6443
 BWC  H20  H  HCH2  0   0.236  -12.6591  50.8864  -52.6180
 BWC  H21  H  HCH2  0   0.230  -10.5311  51.0201  -54.3889
 BWC  H22  H  HCH2  0   0.232  -11.1444  49.4854  -53.7984
 BWC  H23  H  HCH2  0   0.232   -9.2194  49.1116  -52.5715
 BWC  H24  H  HCH2  0   0.230   -8.5157  50.5987  -53.1847
 BWC  H25  H  HCH2  0   0.230   -9.1550  50.3334  -50.5117
 BWC  H26  H  HCH2  0   0.194   -9.2965  51.8840  -51.3521

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
 BWC  CBA  CBB  single    1.544  0.020  1.544
 BWC  CBA  CAZ  single    1.531  0.020  1.531
 BWC  CBB  CBC  single    1.527  0.020  1.527
 BWC  CAZ  NAY  single    1.451  0.020  1.451
 BWC  OAU  CAT  double    1.228  0.020  1.228
 BWC  NAY  CBC  single    1.451  0.020  1.451
 BWC  NAY  CAX  single    1.439  0.020  1.439
 BWC  CAS  CAO  single    1.485  0.020  1.485
 BWC  CAT  CAP  single    1.475  0.020  1.475
 BWC  CAT  NAV  single    1.347  0.020  1.347
 BWC  CAO  CAP  aromatic  1.402  0.020  1.402
 BWC  CAO  NAN  aromatic  1.332  0.020  1.332
 BWC  CAP  CAQ  aromatic  1.408  0.020  1.408
 BWC  NAN  CAM  aromatic  1.376  0.020  1.376
 BWC  CAX  CAW  single    1.527  0.020  1.527
 BWC  CAQ  CAM  aromatic  1.401  0.020  1.401
 BWC  CAQ  CAR  single    1.492  0.020  1.492
 BWC  CAM  CAL  single    1.409  0.020  1.409
 BWC  OAK  CAI  double    1.230  0.020  1.230
 BWC  NAV  CAW  single    1.444  0.020  1.444
 BWC  CAL  CAJ  double    1.364  0.020  1.364
 BWC  CAI  CAJ  single    1.476  0.020  1.476
 BWC  CAI  NAH  single    1.362  0.020  1.362
 BWC  CAJ  CAE  single    1.453  0.020  1.453
 BWC  NAH  CAD  single    1.386  0.020  1.386
 BWC  CAE  CAD  aromatic  1.401  0.020  1.401
 BWC  CAE  CAF  aromatic  1.387  0.020  1.387
 BWC  CAD  CAC  aromatic  1.380  0.020  1.380
 BWC  CAF  CAA  aromatic  1.384  0.020  1.384
 BWC  CAC  CAB  aromatic  1.393  0.020  1.393
 BWC  CAA  CAB  aromatic  1.384  0.020  1.384
 BWC  CAA  FAG  single    1.347  0.020  1.347
 BWC  NAH  H1   single    0.860  0.020  1.020
 BWC  CAC  H2   single    0.930  0.020  1.080
 BWC  CAB  H3   single    0.930  0.020  1.080
 BWC  CAF  H4   single    0.930  0.020  1.080
 BWC  CAL  H5   single    0.930  0.020  1.080
 BWC  CAR  H6   single    0.970  0.020  1.090
 BWC  CAR  H7   single    0.970  0.020  1.090
 BWC  CAR  H8   single    0.970  0.020  1.090
 BWC  NAN  H9   single    0.860  0.020  1.020
 BWC  CAS  H10  single    0.970  0.020  1.090
 BWC  CAS  H11  single    0.970  0.020  1.090
 BWC  CAS  H12  single    0.970  0.020  1.090
 BWC  NAV  H13  single    0.860  0.020  1.020
 BWC  CAW  H14  single    0.970  0.020  1.090
 BWC  CAW  H15  single    0.970  0.020  1.090
 BWC  CAX  H16  single    0.970  0.020  1.090
 BWC  CAX  H17  single    0.970  0.020  1.090
 BWC  CAZ  H19  single    0.970  0.020  1.090
 BWC  CAZ  H20  single    0.970  0.020  1.090
 BWC  CBA  H21  single    0.970  0.020  1.090
 BWC  CBA  H22  single    0.970  0.020  1.090
 BWC  CBB  H23  single    0.970  0.020  1.090
 BWC  CBB  H24  single    0.970  0.020  1.090
 BWC  CBC  H25  single    0.970  0.020  1.090
 BWC  CBC  H26  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
 BWC  CAJ  CAI  NAH  106.32  3.000
 BWC  NAH  CAI  OAK  123.95  3.000
 BWC  CAJ  CAI  OAK  129.72  3.000
 BWC  H1   NAH  CAD  124.83  3.000
 BWC  H1   NAH  CAI  123.17  3.000
 BWC  CAD  NAH  CAI  112.00  3.000
 BWC  CAE  CAD  CAC  122.10  3.000
 BWC  CAC  CAD  NAH  129.58  3.000
 BWC  CAE  CAD  NAH  108.32  3.000
 BWC  H2   CAC  CAB  120.40  3.000
 BWC  H2   CAC  CAD  121.60  3.000
 BWC  CAB  CAC  CAD  118.00  3.000
 BWC  H3   CAB  CAA  120.15  3.000
 BWC  H3   CAB  CAC  120.38  3.000
 BWC  CAA  CAB  CAC  119.48  3.000
 BWC  CAF  CAA  FAG  118.43  3.000
 BWC  FAG  CAA  CAB  118.46  3.000
 BWC  CAF  CAA  CAB  123.11  3.000
 BWC  H4   CAF  CAE  122.12  3.000
 BWC  H4   CAF  CAA  120.48  3.000
 BWC  CAE  CAF  CAA  117.40  3.000
 BWC  CAJ  CAE  CAF  132.67  3.000
 BWC  CAF  CAE  CAD  119.91  3.000
 BWC  CAJ  CAE  CAD  107.43  3.000
 BWC  CAL  CAJ  CAE  125.09  3.000
 BWC  CAE  CAJ  CAI  105.94  3.000
 BWC  CAL  CAJ  CAI  128.98  3.000
 BWC  H5   CAL  CAM  112.94  3.000
 BWC  H5   CAL  CAJ  114.89  3.000
 BWC  CAM  CAL  CAJ  132.16  3.000
 BWC  NAN  CAM  CAQ  107.21  3.000
 BWC  CAQ  CAM  CAL  127.29  3.000
 BWC  NAN  CAM  CAL  125.50  3.000
 BWC  CAP  CAQ  CAR  127.48  3.000
 BWC  CAR  CAQ  CAM  126.01  3.000
 BWC  CAP  CAQ  CAM  106.47  3.000
 BWC  H8   CAR  H7   107.91  3.000
 BWC  H8   CAR  H6   107.54  3.000
 BWC  H7   CAR  H6   106.69  3.000
 BWC  H8   CAR  CAQ  110.78  3.000
 BWC  H7   CAR  CAQ  111.84  3.000
 BWC  H6   CAR  CAQ  111.86  3.000
 BWC  H9   NAN  CAO  127.60  3.000
 BWC  H9   NAN  CAM  121.44  3.000
 BWC  CAO  NAN  CAM  110.95  3.000
 BWC  CAP  CAO  CAS  130.37  3.000
 BWC  CAP  CAO  NAN  107.66  3.000
 BWC  CAS  CAO  NAN  121.97  3.000
 BWC  H12  CAS  H11  108.30  3.000
 BWC  H12  CAS  H10  107.23  3.000
 BWC  H11  CAS  H10  108.14  3.000
 BWC  H12  CAS  CAO  111.14  3.000
 BWC  H11  CAS  CAO  110.96  3.000
 BWC  H10  CAS  CAO  110.92  3.000
 BWC  CAT  CAP  CAO  123.52  3.000
 BWC  CAO  CAP  CAQ  107.70  3.000
 BWC  CAT  CAP  CAQ  128.64  3.000
 BWC  NAV  CAT  OAU  123.16  3.000
 BWC  NAV  CAT  CAP  115.76  3.000
 BWC  OAU  CAT  CAP  121.06  3.000
 BWC  H13  NAV  CAW  116.03  3.000
 BWC  H13  NAV  CAT  117.70  3.000
 BWC  CAW  NAV  CAT  124.15  3.000
 BWC  H15  CAW  H14  106.80  3.000
 BWC  H15  CAW  CAX  111.26  3.000
 BWC  H14  CAW  CAX  108.65  3.000
 BWC  H15  CAW  NAV  108.49  3.000
 BWC  H14  CAW  NAV  109.80  3.000
 BWC  CAX  CAW  NAV  111.71  3.000
 BWC  H17  CAX  H16  106.44  3.000
 BWC  H17  CAX  NAY  112.39  3.000
 BWC  H16  CAX  NAY  108.11  3.000
 BWC  H17  CAX  CAW  108.07  3.000
 BWC  H16  CAX  CAW  108.56  3.000
 BWC  NAY  CAX  CAW  113.01  3.000
 BWC  CBC  NAY  CAZ  104.66  3.000
 BWC  CBC  NAY  CAX  114.24  3.000
 BWC  CAZ  NAY  CAX  115.61  3.000
 BWC  H20  CAZ  H19  107.40  3.000
 BWC  H20  CAZ  CBA  112.66  3.000
 BWC  H19  CAZ  CBA  110.38  3.000
 BWC  H20  CAZ  NAY  111.67  3.000
 BWC  H19  CAZ  NAY  111.13  3.000
 BWC  CBA  CAZ  NAY  103.65  3.000
 BWC  H22  CBA  H21  107.25  3.000
 BWC  H22  CBA  CBB  110.69  3.000
 BWC  H21  CBA  CBB  112.60  3.000
 BWC  H22  CBA  CAZ  110.57  3.000
 BWC  H21  CBA  CAZ  111.38  3.000
 BWC  CBB  CBA  CAZ  104.40  3.000
 BWC  H24  CBB  H23  107.29  3.000
 BWC  H24  CBB  CBC  111.67  3.000
 BWC  H23  CBB  CBC  110.46  3.000
 BWC  H24  CBB  CBA  112.79  3.000
 BWC  H23  CBB  CBA  110.59  3.000
 BWC  CBC  CBB  CBA  104.08  3.000
 BWC  H26  CBC  H25  107.37  3.000
 BWC  H26  CBC  CBB  110.18  3.000
 BWC  H25  CBC  CBB  113.35  3.000
 BWC  H26  CBC  NAY  111.68  3.000
 BWC  H25  CBC  NAY  110.94  3.000
 BWC  CBB  CBC  NAY  103.39  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
 BWC  CONST_01  CAA  CAF  CAE  CAD     0.00   0.0  0
 BWC  CONST_02  CAA  CAB  CAC  CAD     0.00   0.0  0
 BWC  CONST_03  CAF  CAE  CAD  CAC     0.00   0.0  0
 BWC  CONST_04  CAF  CAA  CAB  CAC     0.00   0.0  0
 BWC  CONST_05  CAE  CAD  CAC  CAB     0.00   0.0  0
 BWC  CONST_06  CAE  CAF  CAA  CAB     0.00   0.0  0
 BWC  CONST_07  CAP  CAO  NAN  CAM     0.00   0.0  0
 BWC  CONST_08  CAO  CAP  CAQ  CAM     0.00   0.0  0
 BWC  CONST_09  NAN  CAO  CAP  CAQ     0.00   0.0  0
 BWC  CONST_10  CAO  NAN  CAM  CAQ     0.00   0.0  0
 BWC  CONST_11  CAP  CAQ  CAM  NAN     0.00   0.0  0
 BWC  CONST_12  CAJ  CAI  NAH  CAD     0.00   0.0  0
 BWC  CONST_13  FAG  CAA  CAB  CAC   180.00   0.0  0
 BWC  CONST_14  CAE  CAF  CAA  FAG   180.00   0.0  0
 BWC  CONST_15  CAO  NAN  CAM  CAL   180.00   0.0  0
 BWC  CONST_16  CAP  CAQ  CAM  CAL   180.00   0.0  0
 BWC  CONST_17  CAS  CAO  NAN  CAM   180.00   0.0  0
 BWC  CONST_18  CAT  CAP  CAQ  CAM   180.00   0.0  0
 BWC  CONST_19  CAS  CAO  CAP  CAQ   180.00   0.0  0
 BWC  CONST_20  CAO  CAP  CAQ  CAR   180.00   0.0  0
 BWC  CONST_21  NAN  CAM  CAQ  CAR   180.00   0.0  0
 BWC  CONST_22  CAT  CAP  CAO  NAN   180.00   0.0  0
 BWC  CONST_23  CAD  NAH  CAI  OAK   180.00   0.0  0
 BWC  CONST_24  H2   CAC  CAD  NAH     0.00   0.0  0
 BWC  CONST_25  H4   CAF  CAE  CAD   180.00   0.0  0
 BWC  CONST_26  H3   CAB  CAC  CAD   180.00   0.0  0
 BWC  CONST_27  H9   NAN  CAM  CAQ   180.00   0.0  0
 BWC  CONST_28  H1   NAH  CAI  CAJ   180.00   0.0  0
 BWC  CONST_30  H13  NAV  CAT  CAP     0.00   0.0  0
 BWC  Var_01    CBB  CBA  CAZ  NAY   -23.84  30.0  1
 BWC  Var_02    CBA  CBB  CBC  NAY    27.53  30.0  1
 BWC  Var_03    CBC  CBB  CBA  CAZ    -2.21  30.0  1
 BWC  Var_04    CBB  CBC  NAY  CAZ   -44.19  30.0  1
 BWC  Var_05    CBC  NAY  CAZ  CBA    42.67  30.0  1
 BWC  Var_06    CAM  CAL  CAJ  CAI     0.21   0.0  2
 BWC  Var_07    NAN  CAM  CAL  CAJ    -0.55  30.0  2
 BWC  Var_08    OAU  CAT  CAP  CAQ   143.73  30.0  2
 BWC  Var_09    CAZ  NAY  CAX  CAW    69.30  30.0  2
 BWC  Var_10    H6   CAR  CAQ  CAM   -99.50  30.0  2
 BWC  Var_11    H10  CAS  CAO  NAN  -108.82  30.0  2
 BWC  Var_12    NAY  CAX  CAW  NAV    55.19  30.0  2
 BWC  Var_13    CAX  CAW  NAV  CAT  -105.38  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
 BWC  plan-1  CAL  0.020
 BWC  plan-1  CAM  0.020
 BWC  plan-1  CAQ  0.020
 BWC  plan-1  CAR  0.020
 BWC  plan-1  NAN  0.020
 BWC  plan-1  CAO  0.020
 BWC  plan-1  CAS  0.020
 BWC  plan-1  CAP  0.020
 BWC  plan-1  CAT  0.020
 BWC  plan-1  H9   0.020
 BWC  plan-2  OAK  0.020
 BWC  plan-2  CAI  0.020
 BWC  plan-2  NAH  0.020
 BWC  plan-2  CAD  0.020
 BWC  plan-2  CAC  0.020
 BWC  plan-2  CAB  0.020
 BWC  plan-2  CAA  0.020
 BWC  plan-2  FAG  0.020
 BWC  plan-2  CAF  0.020
 BWC  plan-2  CAE  0.020
 BWC  plan-2  CAJ  0.020
 BWC  plan-2  CAL  0.020
 BWC  plan-2  CAM  0.020
 BWC  plan-2  H1   0.020
 BWC  plan-2  H2   0.020
 BWC  plan-2  H3   0.020
 BWC  plan-2  H4   0.020
 BWC  plan-2  H5   0.020
 BWC  plan-3  CAP  0.020
 BWC  plan-3  CAT  0.020
 BWC  plan-3  OAU  0.020
 BWC  plan-3  NAV  0.020
 BWC  plan-3  CAW  0.020
 BWC  plan-3  H13  0.020

