# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 09:32:57 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: 5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-yl-phenyl]furan-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(NC(=O)c3oc(cc3)C#N)c(c2)N4CCCCC4
#
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
 KRL  KRL  5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-yl-phenyl]furan-2-carboxamide  ligand  56  29  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KRL
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
 KRL  C01   C  CH3   0  -0.528  -7.4346   1.2009   0.9554
 KRL  N02   N  NT    0  -0.401  -6.9290   0.5789  -0.2518
 KRL  C03   C  CH2   0  -0.320  -6.1890   1.4858  -1.1077
 KRL  C04   C  CH2   0  -0.320  -4.7868   1.8218  -0.6056
 KRL  N05   N  NT    0  -0.517  -4.0397   0.5983  -0.3774
 KRL  C06   C  CH2   0  -0.314  -4.7389  -0.3118   0.5249
 KRL  C07   C  CH2   0  -0.323  -6.1338  -0.6098  -0.0073
 KRL  C08   C  CR6   0   0.378  -2.6558   0.6965  -0.2352
 KRL  C09   C  CR16  0  -0.367  -1.9885   1.9192  -0.1455
 KRL  C10   C  CR16  0  -0.305  -0.6028   1.9840  -0.0600
 KRL  C11   C  CR6   0   0.301   0.1561   0.8239  -0.0376
 KRL  N12   N  NH1   0  -0.743   1.5528   0.7653  -0.0153
 KRL  C13   C  C     0   0.482   2.4327   1.7237   0.3179
 KRL  O14   O  O     0  -0.460   2.1572   2.8677   0.6429
 KRL  C15   C  CR5   0   0.244   3.8494   1.3075   0.2768
 KRL  C16   C  CR15  0  -0.301   4.9760   2.0326   0.5167
 KRL  C17   C  CR15  0  -0.278   6.0622   1.1407   0.3528
 KRL  C18   C  CR5   0   0.356   5.5066  -0.0581   0.0266
 KRL  C19   C  CSP   0  -0.006   6.0819  -1.3156  -0.2487
 KRL  N20   N  NS    0  -0.221   6.5664  -2.3375  -0.4696
 KRL  O21   O  O     0  -0.422   4.1642   0.0355  -0.0221
 KRL  C22   C  CR6   0   0.269  -0.4984  -0.4223  -0.0985
 KRL  C23   C  CR16  0  -0.392  -1.8754  -0.4692  -0.2076
 KRL  N24   N  NT    0  -0.528   0.3181  -1.5767  -0.0692
 KRL  C25   C  CH2   0  -0.295  -0.0980  -2.6890  -0.9115
 KRL  C26   C  CH2   0  -0.436   1.0249  -3.7101  -1.0182
 KRL  C27   C  CH2   0  -0.442   1.4501  -4.1970   0.3618
 KRL  C28   C  CH2   0  -0.437   1.7951  -3.0148   1.2586
 KRL  C29   C  CH2   0  -0.311   0.6580  -2.0075   1.2885
 KRL  H01   H  HCH3  0   0.233  -8.1195   2.0081   0.6902
 KRL  H01A  H  HCH3  0   0.233  -7.9978   0.4664   1.5330
 KRL  H01B  H  HCH3  0   0.200  -6.6727   1.6265   1.6221
 KRL  H03   H  HCH2  0   0.233  -6.0961   1.0257  -2.0970
 KRL  H03A  H  HCH2  0   0.241  -6.7566   2.4103  -1.2346
 KRL  H04   H  HCH2  0   0.252  -4.2863   2.4141  -1.3737
 KRL  H04A  H  HCH2  0   0.214  -4.8347   2.4471   0.2993
 KRL  H06   H  HCH2  0   0.254  -4.1931  -1.2495   0.6132
 KRL  H06A  H  HCH2  0   0.218  -4.7981   0.1170   1.5369
 KRL  H07   H  HCH2  0   0.241  -6.6598  -1.2593   0.6962
 KRL  H07A  H  HCH2  0   0.233  -6.0378  -1.1618  -0.9484
 KRL  H09   H  HCR6  0   0.268  -2.5382   2.8500  -0.1394
 KRL  H10   H  HCR6  0   0.272  -0.1305   2.9527  -0.0145
 KRL  HN12  H  HNH1  0   0.412   1.8875  -0.1626  -0.2590
 KRL  H16   H  HCR5  0   0.293   5.0260   3.0764   0.7775
 KRL  H17   H  HCR5  0   0.302   7.1136   1.3499   0.4596
 KRL  H23   H  HCR6  0   0.263  -2.3568  -1.4349  -0.2922
 KRL  H25   H  HCH2  0   0.203  -0.9957  -3.1901  -0.5166
 KRL  H25A  H  HCH2  0   0.248  -0.3546  -2.3007  -1.8983
 KRL  H26   H  HCH2  0   0.235   0.6879  -4.5458  -1.6358
 KRL  H26A  H  HCH2  0   0.219   1.8770  -3.2547  -1.5318
 KRL  H27   H  HCH2  0   0.214   0.6298  -4.7646   0.8145
 KRL  H27A  H  HCH2  0   0.237   2.2980  -4.8805   0.2842
 KRL  H28   H  HCH2  0   0.238   2.0062  -3.3480   2.2768
 KRL  H28A  H  HCH2  0   0.210   2.7013  -2.5220   0.8914
 KRL  H29   H  HCH2  0   0.252   0.9456  -1.1357   1.8797
 KRL  H29A  H  HCH2  0   0.221  -0.2216  -2.4490   1.7828

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
 KRL  H01   C01   single    0.970  0.020  1.090
 KRL  H01A  C01   single    0.970  0.020  1.090
 KRL  H01B  C01   single    0.970  0.020  1.090
 KRL  C01   N02   single    1.449  0.020  1.449
 KRL  C07   N02   single    1.451  0.020  1.451
 KRL  N02   C03   single    1.450  0.020  1.450
 KRL  H03   C03   single    0.970  0.020  1.090
 KRL  C03   H03A  single    0.970  0.020  1.090
 KRL  C03   C04   single    1.527  0.020  1.527
 KRL  N05   C04   single    1.452  0.020  1.452
 KRL  H04A  C04   single    0.970  0.020  1.090
 KRL  C04   H04   single    0.970  0.020  1.090
 KRL  C06   N05   single    1.460  0.020  1.460
 KRL  N05   C08   single    1.395  0.020  1.395
 KRL  C07   C06   single    1.522  0.020  1.522
 KRL  H06   C06   single    0.970  0.020  1.090
 KRL  C06   H06A  single    0.970  0.020  1.090
 KRL  H07A  C07   single    0.970  0.020  1.090
 KRL  H07   C07   single    0.970  0.020  1.090
 KRL  C09   C08   aromatic  1.396  0.020  1.396
 KRL  C08   C23   aromatic  1.403  0.020  1.403
 KRL  H09   C09   single    0.930  0.020  1.080
 KRL  C09   C10   aromatic  1.390  0.020  1.390
 KRL  H10   C10   single    0.930  0.020  1.080
 KRL  C10   C11   aromatic  1.386  0.020  1.386
 KRL  C11   C22   aromatic  1.409  0.020  1.409
 KRL  C11   N12   single    1.398  0.020  1.398
 KRL  C13   N12   single    1.343  0.020  1.343
 KRL  N12   HN12  single    0.860  0.020  1.020
 KRL  O14   C13   double    1.221  0.020  1.221
 KRL  C13   C15   single    1.477  0.020  1.477
 KRL  C15   C16   aromatic  1.361  0.020  1.361
 KRL  C15   O21   aromatic  1.344  0.020  1.344
 KRL  H16   C16   single    0.930  0.020  1.080
 KRL  C16   C17   aromatic  1.415  0.020  1.415
 KRL  C17   H17   single    0.930  0.020  1.080
 KRL  C17   C18   aromatic  1.361  0.020  1.361
 KRL  O21   C18   aromatic  1.346  0.020  1.346
 KRL  C18   C19   single    1.410  0.020  1.410
 KRL  C19   N20   triple    1.152  0.020  1.152
 KRL  C23   C22   aromatic  1.382  0.020  1.382
 KRL  C22   N24   single    1.414  0.020  1.414
 KRL  C23   H23   single    0.930  0.020  1.080
 KRL  N24   C25   single    1.456  0.020  1.456
 KRL  N24   C29   single    1.464  0.020  1.464
 KRL  H25   C25   single    0.970  0.020  1.090
 KRL  H25A  C25   single    0.970  0.020  1.090
 KRL  C25   C26   single    1.522  0.020  1.522
 KRL  C26   H26A  single    0.970  0.020  1.090
 KRL  C26   H26   single    0.970  0.020  1.090
 KRL  C26   C27   single    1.524  0.020  1.524
 KRL  C28   C27   single    1.523  0.020  1.523
 KRL  H27A  C27   single    0.970  0.020  1.090
 KRL  C27   H27   single    0.970  0.020  1.090
 KRL  C29   C28   single    1.519  0.020  1.519
 KRL  H28A  C28   single    0.970  0.020  1.090
 KRL  C28   H28   single    0.970  0.020  1.090
 KRL  H29A  C29   single    0.970  0.020  1.090
 KRL  C29   H29   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
 KRL  H01B  C01  H01A  107.31  3.000
 KRL  H01B  C01  H01   107.23  3.000
 KRL  H01A  C01  H01   107.61  3.000
 KRL  H01B  C01  N02   115.47  3.000
 KRL  H01A  C01  N02   109.40  3.000
 KRL  H01   C01  N02   109.52  3.000
 KRL  C07   N02  C03   109.40  3.000
 KRL  C03   N02  C01   113.66  3.000
 KRL  C07   N02  C01   113.74  3.000
 KRL  H03A  C03  H03   107.14  3.000
 KRL  H03A  C03  C04   109.22  3.000
 KRL  H03   C03  C04   108.16  3.000
 KRL  C04   C03  N02   114.34  3.000
 KRL  H03A  C03  N02   109.44  3.000
 KRL  H03   C03  N02   108.29  3.000
 KRL  H04A  C04  H04   106.87  3.000
 KRL  H04   C04  N05   109.39  3.000
 KRL  H04A  C04  N05   111.83  3.000
 KRL  H04   C04  C03   108.00  3.000
 KRL  H04A  C04  C03   110.82  3.000
 KRL  N05   C04  C03   109.81  3.000
 KRL  C08   N05  C06   117.14  3.000
 KRL  C08   N05  C04   117.87  3.000
 KRL  C06   N05  C04   112.09  3.000
 KRL  H06A  C06  H06   106.73  3.000
 KRL  H06A  C06  C07   110.39  3.000
 KRL  H06   C06  C07   108.61  3.000
 KRL  H06A  C06  N05   110.56  3.000
 KRL  H06   C06  N05   110.30  3.000
 KRL  C07   C06  N05   110.17  3.000
 KRL  H07A  C07  H07   107.21  3.000
 KRL  H07   C07  C06   109.41  3.000
 KRL  H07A  C07  C06   108.58  3.000
 KRL  H07   C07  N02   109.38  3.000
 KRL  H07A  C07  N02   108.43  3.000
 KRL  C06   C07  N02   113.62  3.000
 KRL  C23   C08  C09   117.42  3.000
 KRL  C23   C08  N05   119.70  3.000
 KRL  C09   C08  N05   122.86  3.000
 KRL  H09   C09  C10   117.81  3.000
 KRL  C10   C09  C08   121.43  3.000
 KRL  H09   C09  C08   120.76  3.000
 KRL  H10   C10  C11   120.74  3.000
 KRL  C11   C10  C09   120.51  3.000
 KRL  H10   C10  C09   118.75  3.000
 KRL  C22   C11  N12   115.32  3.000
 KRL  N12   C11  C10   125.60  3.000
 KRL  C22   C11  C10   119.02  3.000
 KRL  HN12  N12  C13   119.69  3.000
 KRL  HN12  N12  C11   111.32  3.000
 KRL  C13   N12  C11   128.94  3.000
 KRL  C15   C13  O14   119.20  3.000
 KRL  C15   C13  N12   114.86  3.000
 KRL  O14   C13  N12   125.94  3.000
 KRL  O21   C15  C16   110.45  3.000
 KRL  O21   C15  C13   119.84  3.000
 KRL  C16   C15  C13   129.71  3.000
 KRL  H16   C16  C17   127.10  3.000
 KRL  C17   C16  C15   106.21  3.000
 KRL  H16   C16  C15   126.68  3.000
 KRL  H17   C17  C18   126.39  3.000
 KRL  C18   C17  C16   105.64  3.000
 KRL  H17   C17  C16   127.97  3.000
 KRL  O21   C18  C19   117.50  3.000
 KRL  C19   C18  C17   131.74  3.000
 KRL  O21   C18  C17   110.76  3.000
 KRL  N20   C19  C18   180.00  3.000
 KRL  C18   O21  C15   106.93  3.000
 KRL  N24   C22  C23   123.31  3.000
 KRL  N24   C22  C11   116.93  3.000
 KRL  C23   C22  C11   119.75  3.000
 KRL  H23   C23  C22   118.66  3.000
 KRL  H23   C23  C08   119.49  3.000
 KRL  C22   C23  C08   121.84  3.000
 KRL  C29   N24  C25   112.20  3.000
 KRL  C29   N24  C22   113.16  3.000
 KRL  C25   N24  C22   116.53  3.000
 KRL  H25A  C25  H25   107.13  3.000
 KRL  H25A  C25  C26   110.42  3.000
 KRL  H25   C25  C26   108.74  3.000
 KRL  C26   C25  N24   110.02  3.000
 KRL  H25A  C25  N24   108.58  3.000
 KRL  H25   C25  N24   111.91  3.000
 KRL  H26A  C26  H26   107.05  3.000
 KRL  H26   C26  C27   110.71  3.000
 KRL  H26A  C26  C27   109.93  3.000
 KRL  C27   C26  C25   110.90  3.000
 KRL  H26   C26  C25   108.99  3.000
 KRL  H26A  C26  C25   109.17  3.000
 KRL  H27A  C27  H27   106.65  3.000
 KRL  H27   C27  C28   109.17  3.000
 KRL  H27A  C27  C28   110.59  3.000
 KRL  H27   C27  C26   109.32  3.000
 KRL  H27A  C27  C26   110.63  3.000
 KRL  C28   C27  C26   110.39  3.000
 KRL  H28A  C28  H28   106.86  3.000
 KRL  H28   C28  C29   109.18  3.000
 KRL  H28A  C28  C29   109.12  3.000
 KRL  H28   C28  C27   110.85  3.000
 KRL  H28A  C28  C27   109.84  3.000
 KRL  C29   C28  C27   110.89  3.000
 KRL  H29A  C29  H29   106.70  3.000
 KRL  H29   C29  C28   110.05  3.000
 KRL  H29A  C29  C28   109.92  3.000
 KRL  H29   C29  N24   109.16  3.000
 KRL  H29A  C29  N24   110.41  3.000
 KRL  C28   C29  N24   110.52  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
 KRL  CONST_01  C11  C10  C09  C08     0.00   0.0  0
 KRL  CONST_02  C11  C22  C23  C08     0.00   0.0  0
 KRL  CONST_03  C22  C23  C08  C09     0.00   0.0  0
 KRL  CONST_04  C22  C11  C10  C09     0.00   0.0  0
 KRL  CONST_05  C23  C08  C09  C10     0.00   0.0  0
 KRL  CONST_06  C23  C22  C11  C10     0.00   0.0  0
 KRL  CONST_07  C18  C17  C16  C15     0.00   0.0  0
 KRL  CONST_08  C17  C18  O21  C15     0.00   0.0  0
 KRL  CONST_09  C18  O21  C15  C16     0.00   0.0  0
 KRL  CONST_10  O21  C18  C17  C16     0.00   0.0  0
 KRL  CONST_11  O21  C15  C16  C17     0.00   0.0  0
 KRL  CONST_12  C10  C09  C08  N05   180.00   0.0  0
 KRL  CONST_13  C22  C23  C08  N05   180.00   0.0  0
 KRL  CONST_14  N24  C22  C23  C08   180.00   0.0  0
 KRL  CONST_15  N24  C22  C11  C10   180.00   0.0  0
 KRL  CONST_16  N12  C11  C10  C09   180.00   0.0  0
 KRL  CONST_17  C23  C22  C11  N12   180.00   0.0  0
 KRL  CONST_18  N24  C22  C11  N12     0.00   0.0  0
 KRL  CONST_19  C17  C16  C15  C13   180.00   0.0  0
 KRL  CONST_20  C18  O21  C15  C13   180.00   0.0  0
 KRL  CONST_21  C19  C18  O21  C15   180.00   0.0  0
 KRL  CONST_22  C19  C18  C17  C16   180.00   0.0  0
 KRL  CONST_23  H09  C09  C08  N05     0.00   0.0  0
 KRL  CONST_24  H23  C23  C08  N05     0.00   0.0  0
 KRL  CONST_25  H10  C10  C09  C08   180.00   0.0  0
 KRL  CONST_26  H17  C17  C16  C15   180.00   0.0  0
 KRL  CONST_27  H16  C16  C17  C18   180.00   0.0  0
 KRL  CONST_28  C15  C13  N12  C11   180.00   0.0  0
 KRL  CONST_32  O14  C13  N12  C11     0.00   0.0  0
 KRL  Var_01    N05  C06  C07  N02   -55.22  30.0  1
 KRL  Var_02    N05  C04  C03  N02    54.57  30.0  1
 KRL  Var_03    C06  C07  N02  C03    53.28  30.0  1
 KRL  Var_04    C06  N05  C04  C03   -54.90  30.0  1
 KRL  Var_05    C07  N02  C03  C04   -53.16  30.0  1
 KRL  Var_06    C07  C06  N05  C04    55.61  30.0  1
 KRL  Var_07    C09  C08  N05  C04     7.77  30.0  2
 KRL  Var_08    C25  N24  C22  C11  -142.31  30.0  2
 KRL  Var_09    C26  C25  N24  C22   167.13  30.0  1
 KRL  Var_10    C28  C29  N24  C22  -165.85  30.0  1
 KRL  Var_11    C27  C26  C25  N24    56.71  30.0  1
 KRL  Var_12    C27  C28  C29  N24   -55.55  30.0  1
 KRL  Var_13    C28  C27  C26  C25   -53.63  30.0  1
 KRL  Var_14    C29  C28  C27  C26    53.00  30.0  1
 KRL  Var_15    C16  C15  C13  N12   177.97  30.0  2
 KRL  Var_16    H01  C01  N02  C03    60.91  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
 KRL  plan-1  C13   0.020
 KRL  plan-1  C15   0.020
 KRL  plan-1  C16   0.020
 KRL  plan-1  C17   0.020
 KRL  plan-1  C18   0.020
 KRL  plan-1  C19   0.020
 KRL  plan-1  N20   0.020
 KRL  plan-1  O21   0.020
 KRL  plan-1  H16   0.020
 KRL  plan-1  H17   0.020
 KRL  plan-2  N05   0.020
 KRL  plan-2  C08   0.020
 KRL  plan-2  C09   0.020
 KRL  plan-2  C10   0.020
 KRL  plan-2  C11   0.020
 KRL  plan-2  N12   0.020
 KRL  plan-2  C22   0.020
 KRL  plan-2  C23   0.020
 KRL  plan-2  N24   0.020
 KRL  plan-2  H09   0.020
 KRL  plan-2  H10   0.020
 KRL  plan-2  H23   0.020
 KRL  plan-3  C11   0.020
 KRL  plan-3  N12   0.020
 KRL  plan-3  C13   0.020
 KRL  plan-3  O14   0.020
 KRL  plan-3  C15   0.020
 KRL  plan-3  HN12  0.020

