# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 23:34:48 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]cc(NC(=O)c5cccnc5)c4c3
#
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
 199  199  N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide  ligand  55  31  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_199
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
 199  C01   C  CR16  0  -0.276  -1.0265   1.2339  -0.0567
 199  C02   C  CR6   0  -0.014   0.1536   1.9674  -0.0339
 199  C03   C  CR16  0  -0.124   0.0647   3.3735  -0.0110
 199  N04   N  N     0  -0.419  -1.0643   4.0604  -0.0044
 199  C05   C  CR56  0   0.485  -2.1720   3.3368  -0.0246
 199  N06   N  NR15  0  -0.671  -3.4431   3.8063  -0.0120
 199  C07   C  CR15  0  -0.036  -4.3241   2.7544  -0.0304
 199  C08   C  CR5   0   0.165  -3.6188   1.5797  -0.0559
 199  C09   C  CR56  0  -0.044  -2.2318   1.9269  -0.0553
 199  N10   N  NH1   0  -0.746  -4.0712   0.2622  -0.0676
 199  C11   C  CR16  0  -0.316   3.7601   1.1613   0.7552
 199  C12   C  CR6   0   0.357   4.0120   0.0280  -0.0345
 199  C13   C  CR16  0  -0.344   2.9539  -0.4477  -0.8194
 199  C14   C  CR16  0  -0.301   1.7201   0.1854  -0.8209
 199  C15   C  CR6   0   0.053   1.4708   1.3071  -0.0354
 199  C16   C  CR16  0  -0.297   2.5239   1.7780   0.7528
 199  C17   C  C     0   0.526  -5.3534  -0.1290   0.0854
 199  O18   O  O     0  -0.464  -6.2809   0.6591   0.1812
 199  C19   C  CR16  0  -0.317  -7.0306  -3.4680  -0.2283
 199  C20   C  CR16  0  -0.052  -6.0138  -4.2818   0.2517
 199  N21   N  N     0  -0.398  -4.8433  -3.8141   0.6679
 199  C22   C  CR16  0  -0.078  -4.6373  -2.5064   0.6022
 199  C23   C  CR6   0  -0.152  -5.5809  -1.6011   0.1230
 199  C24   C  CR16  0  -0.147  -6.8134  -2.1035  -0.2836
 199  C25   C  CH2   0  -0.306   5.9248  -0.7940   1.2333
 199  C26   C  CH2   0  -0.284   7.4065  -1.0543   1.0483
 199  N27   N  NT    0  -0.412   7.6252  -2.1632   0.1440
 199  C28   C  CH2   0  -0.278   7.0098  -1.8796  -1.1342
 199  C29   C  CH2   0  -0.315   5.5197  -1.6344  -0.9850
 199  N30   N  NT    0  -0.516   5.2744  -0.5563  -0.0483
 199  H01   H  HCR6  0   0.256  -0.9942   0.1503  -0.0548
 199  H03   H  HCR6  0   0.256   0.9769   3.9610  -0.0121
 199  H06   H  HNR5  0   0.415  -3.7078   4.7774   0.0188
 199  H07   H  HCR5  0   0.301  -5.3836   2.9321  -0.0242
 199  H10   H  HNH1  0   0.419  -3.3752  -0.4407  -0.2607
 199  H11   H  HCR6  0   0.261   4.5420   1.5823   1.3729
 199  H13   H  HCR6  0   0.268   3.0751  -1.3215  -1.4440
 199  H14   H  HCR6  0   0.251   0.9400  -0.2109  -1.4601
 199  H16   H  HCR6  0   0.249   2.3780   2.6420   1.3900
 199  H19   H  HCR6  0   0.281  -7.9690  -3.8981  -0.5490
 199  H20   H  HCR6  0   0.276  -6.1540  -5.3553   0.3072
 199  H22   H  HCR6  0   0.264  -3.6775  -2.1646   0.9762
 199  H24   H  HCR6  0   0.280  -7.5853  -1.4373  -0.6458
 199  H251  H  HCH2  0   0.255   5.8095   0.0694   1.8845
 199  H252  H  HCH2  0   0.217   5.4645  -1.6522   1.7446
 199  H261  H  HCH2  0   0.240   7.8408  -1.2920   2.0223
 199  H262  H  HCH2  0   0.194   7.8960  -0.1311   0.6906
 199  H281  H  HCH2  0   0.193   7.4718  -1.0041  -1.6241
 199  H282  H  HCH2  0   0.241   7.1535  -2.7324  -1.8016
 199  H291  H  HCH2  0   0.252   5.1253  -1.3637  -1.9648
 199  H292  H  HCH2  0   0.214   5.0219  -2.5658  -0.6746
 199  H311  H  HCH3  0   0.193   9.6177  -1.6370  -0.4104
 199  H312  H  HCH3  0   0.234   9.4562  -2.7278   0.9750
 199  H313  H  HCH3  0   0.233   9.1602  -3.3295  -0.6571
 199  C31   C  CH3   0  -0.518   9.0301  -2.4712   0.0039

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
 199  C01  C02   aromatic  1.390  0.020  1.390
 199  C01  C09   aromatic  1.390  0.020  1.390
 199  C01  H01   single    0.930  0.020  1.080
 199  C02  C03   aromatic  1.409  0.020  1.409
 199  C02  C15   single    1.473  0.020  1.473
 199  C03  N04   aromatic  1.322  0.020  1.322
 199  C03  H03   single    0.930  0.020  1.080
 199  N04  C05   aromatic  1.323  0.020  1.323
 199  C05  N06   aromatic  1.355  0.020  1.355
 199  C05  C09   aromatic  1.412  0.020  1.412
 199  N06  C07   aromatic  1.372  0.020  1.372
 199  N06  H06   single    0.860  0.020  1.020
 199  C07  C08   aromatic  1.370  0.020  1.370
 199  C07  H07   single    0.930  0.020  1.080
 199  C08  C09   aromatic  1.430  0.020  1.430
 199  C08  N10   single    1.393  0.020  1.393
 199  N10  C17   single    1.349  0.020  1.349
 199  N10  H10   single    0.860  0.020  1.020
 199  C11  C12   aromatic  1.404  0.020  1.404
 199  C11  C16   aromatic  1.381  0.020  1.381
 199  C11  H11   single    0.930  0.020  1.080
 199  C12  C13   aromatic  1.401  0.020  1.401
 199  C12  N30   single    1.391  0.020  1.391
 199  C13  C14   aromatic  1.387  0.020  1.387
 199  C13  H13   single    0.930  0.020  1.080
 199  C14  C15   aromatic  1.392  0.020  1.392
 199  C14  H14   single    0.930  0.020  1.080
 199  C15  C16   aromatic  1.397  0.020  1.397
 199  C16  H16   single    0.930  0.020  1.080
 199  C17  O18   double    1.221  0.020  1.221
 199  C17  C23   single    1.490  0.020  1.490
 199  C19  C20   aromatic  1.388  0.020  1.388
 199  C19  C24   aromatic  1.383  0.020  1.383
 199  C19  H19   single    0.930  0.020  1.080
 199  C20  N21   aromatic  1.327  0.020  1.327
 199  C20  H20   single    0.930  0.020  1.080
 199  N21  C22   aromatic  1.325  0.020  1.325
 199  C22  C23   aromatic  1.393  0.020  1.393
 199  C22  H22   single    0.930  0.020  1.080
 199  C23  C24   aromatic  1.392  0.020  1.392
 199  C24  H24   single    0.930  0.020  1.080
 199  C25  C26   single    1.516  0.020  1.516
 199  C25  N30   single    1.457  0.020  1.457
 199  C25  H251  single    0.970  0.020  1.090
 199  C25  H252  single    0.970  0.020  1.090
 199  C26  N27   single    1.448  0.020  1.448
 199  C26  H261  single    0.970  0.020  1.090
 199  C26  H262  single    0.970  0.020  1.090
 199  N27  C28   single    1.447  0.020  1.447
 199  N27  C31   single    1.445  0.020  1.445
 199  C28  C29   single    1.518  0.020  1.518
 199  C28  H281  single    0.970  0.020  1.090
 199  C28  H282  single    0.970  0.020  1.090
 199  C29  N30   single    1.449  0.020  1.449
 199  C29  H291  single    0.970  0.020  1.090
 199  C29  H292  single    0.970  0.020  1.090
 199  C31  H311  single    0.970  0.020  1.090
 199  C31  H312  single    0.970  0.020  1.090
 199  C31  H313  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
 199  H01   C01  C09   121.60  3.000
 199  H01   C01  C02   120.15  3.000
 199  C09   C01  C02   118.24  3.000
 199  C15   C02  C03   120.24  3.000
 199  C15   C02  C01   121.51  3.000
 199  C03   C02  C01   118.26  3.000
 199  H03   C03  N04   115.90  3.000
 199  H03   C03  C02   119.17  3.000
 199  N04   C03  C02   124.93  3.000
 199  C05   N04  C03   115.52  3.000
 199  C09   C05  N06   107.85  3.000
 199  C09   C05  N04   125.59  3.000
 199  N06   C05  N04   126.56  3.000
 199  H06   N06  C07   124.82  3.000
 199  H06   N06  C05   125.52  3.000
 199  C07   N06  C05   109.66  3.000
 199  H07   C07  C08   130.50  3.000
 199  H07   C07  N06   120.41  3.000
 199  C08   C07  N06   109.09  3.000
 199  N10   C08  C09   123.01  3.000
 199  N10   C08  C07   130.07  3.000
 199  C09   C08  C07   106.92  3.000
 199  C08   C09  C05   106.48  3.000
 199  C08   C09  C01   136.05  3.000
 199  C05   C09  C01   117.46  3.000
 199  H10   N10  C17   118.42  3.000
 199  H10   N10  C08   115.90  3.000
 199  C17   N10  C08   125.58  3.000
 199  H11   C11  C16   118.30  3.000
 199  H11   C11  C12   120.37  3.000
 199  C16   C11  C12   121.32  3.000
 199  N30   C12  C13   122.50  3.000
 199  N30   C12  C11   120.49  3.000
 199  C13   C12  C11   116.99  3.000
 199  H13   C13  C14   117.92  3.000
 199  H13   C13  C12   120.91  3.000
 199  C14   C13  C12   121.17  3.000
 199  H14   C14  C15   119.91  3.000
 199  H14   C14  C13   118.30  3.000
 199  C15   C14  C13   121.79  3.000
 199  C16   C15  C14   117.06  3.000
 199  C16   C15  C02   121.48  3.000
 199  C14   C15  C02   121.46  3.000
 199  H16   C16  C15   119.94  3.000
 199  H16   C16  C11   118.39  3.000
 199  C15   C16  C11   121.67  3.000
 199  C23   C17  O18   121.32  3.000
 199  C23   C17  N10   115.75  3.000
 199  O18   C17  N10   122.94  3.000
 199  H19   C19  C24   121.14  3.000
 199  H19   C19  C20   120.35  3.000
 199  C24   C19  C20   118.51  3.000
 199  H20   C20  N21   116.55  3.000
 199  H20   C20  C19   120.24  3.000
 199  N21   C20  C19   123.22  3.000
 199  C22   N21  C20   117.98  3.000
 199  H22   C22  C23   120.87  3.000
 199  H22   C22  N21   115.53  3.000
 199  C23   C22  N21   123.58  3.000
 199  C24   C23  C22   117.77  3.000
 199  C24   C23  C17   118.98  3.000
 199  C22   C23  C17   123.19  3.000
 199  H24   C24  C23   120.49  3.000
 199  H24   C24  C19   120.59  3.000
 199  C23   C24  C19   118.92  3.000
 199  H252  C25  H251  107.26  3.000
 199  H252  C25  N30   110.45  3.000
 199  H251  C25  N30   110.49  3.000
 199  H252  C25  C26   109.38  3.000
 199  H251  C25  C26   108.24  3.000
 199  N30   C25  C26   110.92  3.000
 199  H262  C26  H261  107.12  3.000
 199  H262  C26  N27   111.78  3.000
 199  H261  C26  N27   109.27  3.000
 199  H262  C26  C25   109.23  3.000
 199  H261  C26  C25   108.49  3.000
 199  N27   C26  C25   110.83  3.000
 199  C31   N27  C28   111.70  3.000
 199  C31   N27  C26   111.77  3.000
 199  C28   N27  C26   109.72  3.000
 199  H282  C28  H281  107.03  3.000
 199  H282  C28  C29   108.38  3.000
 199  H281  C28  C29   109.04  3.000
 199  H282  C28  N27   109.32  3.000
 199  H281  C28  N27   111.68  3.000
 199  C29   C28  N27   111.25  3.000
 199  H292  C29  H291  107.46  3.000
 199  H292  C29  N30   111.76  3.000
 199  H291  C29  N30   109.57  3.000
 199  H292  C29  C28   109.57  3.000
 199  H291  C29  C28   107.87  3.000
 199  N30   C29  C28   110.49  3.000
 199  C29   N30  C25   111.82  3.000
 199  C29   N30  C12   118.20  3.000
 199  C25   N30  C12   117.71  3.000
 199  H313  C31  H312  107.92  3.000
 199  H313  C31  H311  107.71  3.000
 199  H312  C31  H311  107.73  3.000
 199  H313  C31  N27   110.02  3.000
 199  H312  C31  N27   110.09  3.000
 199  H311  C31  N27   113.19  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
 199  CONST_01  N04   C03  C02  C01     0.00   0.0  0
 199  CONST_04  N04   C05  C09  C01     0.00   0.0  0
 199  CONST_05  N06   C05  C09  C01   180.00   0.0  0
 199  CONST_06  C07   C08  C09  C01   180.00   0.0  0
 199  CONST_07  C05   C09  C01  C02     0.00   0.0  0
 199  CONST_08  C08   C09  C01  C02   180.00   0.0  0
 199  CONST_09  C05   N04  C03  C02     0.00   0.0  0
 199  CONST_10  C13   C14  C15  C02   180.00   0.0  0
 199  CONST_11  C11   C16  C15  C02   180.00   0.0  0
 199  CONST_12  C09   C01  C02  C03     0.00   0.0  0
 199  CONST_15  N06   C05  N04  C03   180.00   0.0  0
 199  CONST_16  C09   C05  N04  C03     0.00   0.0  0
 199  CONST_17  C15   C02  C03  N04   180.00   0.0  0
 199  CONST_18  C07   N06  C05  N04   180.00   0.0  0
 199  CONST_19  C08   C09  C05  N04   180.00   0.0  0
 199  CONST_20  C08   C07  N06  C05     0.00   0.0  0
 199  CONST_21  C07   C08  C09  C05     0.00   0.0  0
 199  CONST_22  C08   C09  C05  N06     0.00   0.0  0
 199  CONST_23  C09   C08  C07  N06     0.00   0.0  0
 199  CONST_24  C09   C05  N06  C07     0.00   0.0  0
 199  CONST_25  C15   C02  C01  C09   180.00   0.0  0
 199  CONST_26  C14   C13  C12  C11     0.00   0.0  0
 199  CONST_27  C14   C15  C16  C11     0.00   0.0  0
 199  CONST_28  C15   C16  C11  C12     0.00   0.0  0
 199  CONST_29  C15   C14  C13  C12     0.00   0.0  0
 199  CONST_30  C16   C11  C12  C13     0.00   0.0  0
 199  CONST_31  C16   C15  C14  C13     0.00   0.0  0
 199  CONST_32  C22   N21  C20  C19     0.00   0.0  0
 199  CONST_33  C22   C23  C24  C19     0.00   0.0  0
 199  CONST_34  C23   C24  C19  C20     0.00   0.0  0
 199  CONST_35  C23   C22  N21  C20     0.00   0.0  0
 199  CONST_36  C24   C19  C20  N21     0.00   0.0  0
 199  CONST_37  C24   C23  C22  N21     0.00   0.0  0
 199  CONST_38  N30   C12  C13  C14   180.00   0.0  0
 199  CONST_39  N30   C12  C11  C16   180.00   0.0  0
 199  CONST_40  N10   C08  C09  C01     0.00   0.0  0
 199  CONST_41  N10   C08  C09  C05   180.00   0.0  0
 199  CONST_42  N10   C08  C07  N06   180.00   0.0  0
 199  CONST_43  N21   C22  C23  C17   180.00   0.0  0
 199  CONST_44  C19   C24  C23  C17   180.00   0.0  0
 199  CONST_45  H03   C03  C02  C01   180.00   0.0  0
 199  CONST_46  H14   C14  C15  C02     0.00   0.0  0
 199  CONST_47  H16   C16  C15  C02     0.00   0.0  0
 199  CONST_48  H01   C01  C02  C03   180.00   0.0  0
 199  CONST_49  H06   N06  C05  N04     0.00   0.0  0
 199  CONST_50  H07   C07  N06  C05   180.00   0.0  0
 199  CONST_51  H13   C13  C12  C11   180.00   0.0  0
 199  CONST_52  H11   C11  C12  C13   180.00   0.0  0
 199  CONST_53  H24   C24  C19  C20   180.00   0.0  0
 199  CONST_54  H22   C22  N21  C20   180.00   0.0  0
 199  CONST_55  H19   C19  C20  N21   180.00   0.0  0
 199  CONST_56  H20   C20  N21  C22   180.00   0.0  0
 199  CONST_57  C23   C17  N10  C08   180.00   0.0  0
 199  CONST_58  C17   N10  C08  C07     0.00   0.0  0
 199  CONST_59  C17   N10  C08  C09   180.00   0.0  0
 199  CONST_60  H10   N10  C08  C07   180.00   0.0  0
 199  CONST_61  O18   C17  N10  C08     0.00   0.0  0
 199  Var_01    C25   N30  C12  C11    47.13  30.0  2
 199  Var_02    C26   C25  N30  C12  -163.87  30.0  1
 199  Var_03    C28   C29  N30  C12   164.24  30.0  1
 199  Var_04    C28   N27  C26  C25    58.35  30.0  1
 199  Var_05    C29   C28  N27  C26   -58.69  30.0  1
 199  Var_06    N30   C25  C26  N27   -56.33  30.0  1
 199  Var_07    N30   C29  C28  N27    56.63  30.0  1
 199  Var_08    C22   C23  C17  N10    29.79  30.0  2
 199  Var_09    H311  C31  N27  C26   -61.25  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
 199  plan-1  C02  0.020
 199  plan-1  C11  0.020
 199  plan-1  C12  0.020
 199  plan-1  C13  0.020
 199  plan-1  C14  0.020
 199  plan-1  C15  0.020
 199  plan-1  C16  0.020
 199  plan-1  N30  0.020
 199  plan-1  H11  0.020
 199  plan-1  H13  0.020
 199  plan-1  H14  0.020
 199  plan-1  H16  0.020
 199  plan-2  C17  0.020
 199  plan-2  C19  0.020
 199  plan-2  C20  0.020
 199  plan-2  N21  0.020
 199  plan-2  C22  0.020
 199  plan-2  C23  0.020
 199  plan-2  C24  0.020
 199  plan-2  H19  0.020
 199  plan-2  H20  0.020
 199  plan-2  H22  0.020
 199  plan-2  H24  0.020
 199  plan-3  C01  0.020
 199  plan-3  C02  0.020
 199  plan-3  C03  0.020
 199  plan-3  N04  0.020
 199  plan-3  C05  0.020
 199  plan-3  N06  0.020
 199  plan-3  C07  0.020
 199  plan-3  C08  0.020
 199  plan-3  C09  0.020
 199  plan-3  N10  0.020
 199  plan-3  C15  0.020
 199  plan-3  H01  0.020
 199  plan-3  H03  0.020
 199  plan-3  H06  0.020
 199  plan-3  H07  0.020
 199  plan-4  C08  0.020
 199  plan-4  N10  0.020
 199  plan-4  C17  0.020
 199  plan-4  O18  0.020
 199  plan-4  C23  0.020
 199  plan-4  H10  0.020

