# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 22:53:42 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C(=O)N1CCC(CC1)c2ccc(NC(=O)n3cc4ccncc4c3)cc2
#
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
 7TA  7TA  N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-carboxamide  ligand  55  29  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7TA
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
 7TA  N1   N  NH1   0  -0.777   2.5057   0.3957   0.0817
 7TA  N3   N  N     0  -0.420   8.9525   0.4472  -0.7290
 7TA  C4   C  CH2   0  -0.334  -5.3727   1.1631  -0.9115
 7TA  C5   C  CH2   0  -0.406  -3.8734   0.9189  -1.0401
 7TA  C6   C  CH1   0  -0.353  -3.1369   1.3444   0.2335
 7TA  C7   C  CH2   0  -0.410  -3.7820   0.6924   1.4621
 7TA  C8   C  CH2   0  -0.325  -5.2845   0.9445   1.4887
 7TA  C10  C  CR16  0  -0.312  -1.1610  -0.2061  -0.0911
 7TA  C13  C  C     0   0.769   3.2008  -0.7539   0.1453
 7TA  C15  C  CR56  0   0.092   6.7604  -1.0221   0.2051
 7TA  C17  C  CR16  0  -0.104   9.1037  -0.7298  -0.0410
 7TA  C20  C  CR15  0  -0.086   5.2471   0.4645  -0.6051
 7TA  C21  C  CR16  0  -0.327   0.6302   1.8322   0.3760
 7TA  C22  C  CR16  0  -0.326  -0.7315   2.0811   0.4007
 7TA  O1   O  O     0  -0.446   2.7526  -1.8637   0.3029
 7TA  N2   N  NR5   0  -0.538   4.6082  -0.5701   0.0167
 7TA  C19  C  CR56  0  -0.098   6.5983   0.2130  -0.5055
 7TA  C18  C  CR16  0  -0.093   7.7562   0.8987  -0.9535
 7TA  C16  C  CR16  0  -0.389   8.0807  -1.4875   0.4371
 7TA  C14  C  CR15  0  -0.067   5.5019  -1.4878   0.5071
 7TA  C12  C  CR6   0   0.362   1.1101   0.5510   0.1144
 7TA  C11  C  CR16  0  -0.285   0.1990  -0.4757  -0.1269
 7TA  C9   C  CR6   0   0.189  -1.6572   1.0680   0.1717
 7TA  N    N  NT    0  -0.447  -5.9007   0.4797   0.2567
 7TA  C3   C  C     0   0.576  -6.6486  -0.6489   0.2475
 7TA  O    O  O     0  -0.506  -6.9071  -1.2544   1.2814
 7TA  C1   C  CH1   0  -0.396  -7.2319  -1.1166  -1.0812
 7TA  C2   C  CH3   0  -0.638  -7.6112  -2.5901  -1.0215
 7TA  C    C  CH3   0  -0.653  -8.4483  -0.2521  -1.4291
 7TA  H1   H  HNH1  0   0.435   3.0254   1.2587   0.1425
 7TA  H3   H  HCH2  0   0.268  -5.8849   0.8526  -1.8169
 7TA  H4   H  HCH2  0   0.228  -3.7068  -0.1434  -1.2430
 7TA  H5   H  HCH2  0   0.247  -3.4876   1.4727  -1.8992
 7TA  H6   H  HCH1  0   0.244  -3.2653   2.4289   0.3366
 7TA  H7   H  HCH2  0   0.230  -3.5980  -0.3863   1.4589
 7TA  H8   H  HCH2  0   0.244  -3.3302   1.0901   2.3738
 7TA  H9   H  HCH2  0   0.265  -5.7475   0.4530   2.3393
 7TA  H10  H  HCH2  0   0.241  -5.4785   2.0179   1.5845
 7TA  H11  H  HCR6  0   0.251  -1.8451  -1.0262  -0.2746
 7TA  H12  H  HCR6  0   0.258  10.1291  -1.0448   0.1096
 7TA  H13  H  HCR5  0   0.316   4.7225   1.2611  -1.1056
 7TA  H14  H  HCR6  0   0.273   1.3251   2.6431   0.5608
 7TA  H15  H  HCR6  0   0.255  -1.0761   3.0868   0.6093
 7TA  H16  H  HCR6  0   0.261   7.6631   1.8317  -1.5021
 7TA  H17  H  HCR6  0   0.262   8.2763  -2.4084   0.9701
 7TA  H18  H  HCR5  0   0.302   5.1766  -2.3670   1.0355
 7TA  H19  H  HCR6  0   0.277   0.5267  -1.4790  -0.3456
 7TA  H20  H  HCH1  0   0.253  -6.4890  -1.0023  -1.8740
 7TA  H21  H  HCH3  0   0.223  -8.3948  -2.7767  -0.2878
 7TA  H22  H  HCH3  0   0.228  -7.9806  -2.9108  -1.9959
 7TA  H23  H  HCH3  0   0.231  -6.7566  -3.2181  -0.7692
 7TA  H24  H  HCH3  0   0.238  -8.1920   0.8012  -1.5455
 7TA  H25  H  HCH3  0   0.240  -8.8958  -0.5882  -2.3651
 7TA  H26  H  HCH3  0   0.231  -9.2083  -0.3257  -0.6497
 7TA  H2   H  HCH2  0   0.248  -5.5672   2.2342  -0.7959

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
 7TA  C    C1   single    1.532  0.020  1.532
 7TA  C2   C1   single    1.523  0.020  1.523
 7TA  C1   C3   single    1.525  0.020  1.525
 7TA  C3   O    double    1.226  0.020  1.226
 7TA  C3   N    single    1.354  0.020  1.354
 7TA  C8   N    single    1.454  0.020  1.454
 7TA  C8   C7   single    1.524  0.020  1.524
 7TA  N    C4   single    1.453  0.020  1.453
 7TA  C7   C6   single    1.533  0.020  1.533
 7TA  C4   C5   single    1.525  0.020  1.525
 7TA  C6   C5   single    1.531  0.020  1.531
 7TA  C6   C9   single    1.507  0.020  1.507
 7TA  C9   C22  aromatic  1.391  0.020  1.391
 7TA  C9   C10  aromatic  1.392  0.020  1.392
 7TA  C22  C21  aromatic  1.384  0.020  1.384
 7TA  C10  C11  aromatic  1.387  0.020  1.387
 7TA  C21  C12  aromatic  1.393  0.020  1.393
 7TA  C11  C12  aromatic  1.394  0.020  1.394
 7TA  C12  N1   single    1.405  0.020  1.405
 7TA  O1   C13  double    1.207  0.020  1.207
 7TA  N1   C13  single    1.345  0.020  1.345
 7TA  C13  N2   single    1.425  0.020  1.425
 7TA  N2   C20  aromatic  1.366  0.020  1.366
 7TA  N2   C14  aromatic  1.372  0.020  1.372
 7TA  C20  C19  aromatic  1.378  0.020  1.378
 7TA  C14  C15  aromatic  1.375  0.020  1.375
 7TA  C19  C15  aromatic  1.434  0.020  1.434
 7TA  C19  C18  aromatic  1.418  0.020  1.418
 7TA  C15  C16  aromatic  1.419  0.020  1.419
 7TA  C18  N3   aromatic  1.298  0.020  1.298
 7TA  C16  C17  aromatic  1.360  0.020  1.360
 7TA  N3   C17  aromatic  1.372  0.020  1.372
 7TA  N1   H1   single    0.860  0.020  1.020
 7TA  C4   H2   single    0.970  0.020  1.090
 7TA  C4   H3   single    0.970  0.020  1.090
 7TA  C5   H4   single    0.970  0.020  1.090
 7TA  C5   H5   single    0.970  0.020  1.090
 7TA  C6   H6   single    0.970  0.020  1.090
 7TA  C7   H7   single    0.970  0.020  1.090
 7TA  C7   H8   single    0.970  0.020  1.090
 7TA  C8   H9   single    0.970  0.020  1.090
 7TA  C8   H10  single    0.970  0.020  1.090
 7TA  C10  H11  single    0.930  0.020  1.080
 7TA  C17  H12  single    0.930  0.020  1.080
 7TA  C20  H13  single    0.930  0.020  1.080
 7TA  C21  H14  single    0.930  0.020  1.080
 7TA  C22  H15  single    0.930  0.020  1.080
 7TA  C18  H16  single    0.930  0.020  1.080
 7TA  C16  H17  single    0.930  0.020  1.080
 7TA  C14  H18  single    0.930  0.020  1.080
 7TA  C11  H19  single    0.930  0.020  1.080
 7TA  C1   H20  single    0.970  0.020  1.090
 7TA  C2   H21  single    0.970  0.020  1.090
 7TA  C2   H22  single    0.970  0.020  1.090
 7TA  C2   H23  single    0.970  0.020  1.090
 7TA  C    H24  single    0.970  0.020  1.090
 7TA  C    H25  single    0.970  0.020  1.090
 7TA  C    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
 7TA  H1   N1   C12  114.56  3.000
 7TA  H1   N1   C13  117.51  3.000
 7TA  C12  N1   C13  127.37  3.000
 7TA  C18  N3   C17  119.12  3.000
 7TA  H3   C4   H2   106.51  3.000
 7TA  H3   C4   N    111.38  3.000
 7TA  H2   C4   N    108.11  3.000
 7TA  H3   C4   C5   110.36  3.000
 7TA  H2   C4   C5   109.90  3.000
 7TA  N    C4   C5   110.48  3.000
 7TA  H5   C5   H4   107.01  3.000
 7TA  H5   C5   C6   110.08  3.000
 7TA  H4   C5   C6   110.54  3.000
 7TA  H5   C5   C4   109.41  3.000
 7TA  H4   C5   C4   108.71  3.000
 7TA  C6   C5   C4   111.00  3.000
 7TA  H6   C6   C9   107.47  3.000
 7TA  H6   C6   C7   107.20  3.000
 7TA  C9   C6   C7   111.60  3.000
 7TA  H6   C6   C5   107.25  3.000
 7TA  C9   C6   C5   112.79  3.000
 7TA  C7   C6   C5   110.24  3.000
 7TA  H8   C7   H7   106.96  3.000
 7TA  H8   C7   C8   109.45  3.000
 7TA  H7   C7   C8   109.20  3.000
 7TA  H8   C7   C6   109.88  3.000
 7TA  H7   C7   C6   110.25  3.000
 7TA  C8   C7   C6   111.01  3.000
 7TA  H10  C8   H9   107.43  3.000
 7TA  H10  C8   N    108.21  3.000
 7TA  H9   C8   N    109.78  3.000
 7TA  H10  C8   C7   109.78  3.000
 7TA  H9   C8   C7   111.05  3.000
 7TA  N    C8   C7   110.50  3.000
 7TA  H11  C10  C9   119.97  3.000
 7TA  H11  C10  C11  117.88  3.000
 7TA  C9   C10  C11  122.15  3.000
 7TA  N2   C13  O1   119.80  3.000
 7TA  N2   C13  N1   113.32  3.000
 7TA  O1   C13  N1   126.87  3.000
 7TA  C14  C15  C16  134.78  3.000
 7TA  C16  C15  C19  117.95  3.000
 7TA  C14  C15  C19  107.28  3.000
 7TA  H12  C17  C16  120.08  3.000
 7TA  H12  C17  N3   115.06  3.000
 7TA  C16  C17  N3   124.86  3.000
 7TA  H13  C20  C19  130.25  3.000
 7TA  H13  C20  N2   122.96  3.000
 7TA  C19  C20  N2   106.71  3.000
 7TA  H14  C21  C12  119.95  3.000
 7TA  H14  C21  C22  119.54  3.000
 7TA  C12  C21  C22  120.50  3.000
 7TA  H15  C22  C9   119.73  3.000
 7TA  H15  C22  C21  118.89  3.000
 7TA  C9   C22  C21  121.37  3.000
 7TA  C14  N2   C20  111.40  3.000
 7TA  C14  N2   C13  121.66  3.000
 7TA  C20  N2   C13  126.92  3.000
 7TA  C18  C19  C20  133.58  3.000
 7TA  C18  C19  C15  118.73  3.000
 7TA  C20  C19  C15  107.68  3.000
 7TA  H16  C18  C19  120.32  3.000
 7TA  H16  C18  N3   117.71  3.000
 7TA  C19  C18  N3   121.97  3.000
 7TA  H17  C16  C17  120.76  3.000
 7TA  H17  C16  C15  121.87  3.000
 7TA  C17  C16  C15  117.37  3.000
 7TA  H18  C14  N2   121.68  3.000
 7TA  H18  C14  C15  131.38  3.000
 7TA  N2   C14  C15  106.93  3.000
 7TA  C11  C12  C21  119.00  3.000
 7TA  C11  C12  N1   124.33  3.000
 7TA  C21  C12  N1   116.65  3.000
 7TA  H19  C11  C12  121.47  3.000
 7TA  H19  C11  C10  118.97  3.000
 7TA  C12  C11  C10  119.56  3.000
 7TA  C22  C9   C10  117.40  3.000
 7TA  C10  C9   C6   121.71  3.000
 7TA  C22  C9   C6   120.88  3.000
 7TA  C3   N    C8   120.42  3.000
 7TA  C8   N    C4   112.15  3.000
 7TA  C3   N    C4   125.98  3.000
 7TA  C1   C3   O    120.19  3.000
 7TA  O    C3   N    121.51  3.000
 7TA  C1   C3   N    118.23  3.000
 7TA  H20  C1   C    108.42  3.000
 7TA  H20  C1   C2   107.40  3.000
 7TA  C    C1   C2   110.92  3.000
 7TA  H20  C1   C3   109.89  3.000
 7TA  C2   C1   C3   110.98  3.000
 7TA  C    C1   C3   109.18  3.000
 7TA  H23  C2   H22  107.64  3.000
 7TA  H23  C2   H21  108.01  3.000
 7TA  H22  C2   H21  107.92  3.000
 7TA  H23  C2   C1   111.80  3.000
 7TA  H22  C2   C1   109.51  3.000
 7TA  H21  C2   C1   111.80  3.000
 7TA  H26  C    H25  107.85  3.000
 7TA  H26  C    H24  107.77  3.000
 7TA  H25  C    H24  107.62  3.000
 7TA  H26  C    C1   110.65  3.000
 7TA  H25  C    C1   110.29  3.000
 7TA  H24  C    C1   112.50  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
 7TA  CONST_01  C20  C19  C18  N3   180.00   0.0  0
 7TA  CONST_02  C15  C19  C18  N3     0.00   0.0  0
 7TA  CONST_03  C15  C16  C17  N3     0.00   0.0  0
 7TA  CONST_04  C21  C22  C9   C10    0.00   0.0  0
 7TA  CONST_05  C21  C12  C11  C10    0.00   0.0  0
 7TA  CONST_06  C20  N2   C14  C15    0.00   0.0  0
 7TA  CONST_07  N2   C20  C19  C15    0.00   0.0  0
 7TA  CONST_08  C14  C15  C16  C17  180.00   0.0  0
 7TA  CONST_09  C19  C15  C16  C17    0.00   0.0  0
 7TA  CONST_10  C19  C18  N3   C17    0.00   0.0  0
 7TA  CONST_11  C14  C15  C19  C20    0.00   0.0  0
 7TA  CONST_12  C16  C15  C19  C20  180.00   0.0  0
 7TA  CONST_13  C11  C10  C9   C22    0.00   0.0  0
 7TA  CONST_14  C11  C12  C21  C22    0.00   0.0  0
 7TA  CONST_15  C18  C19  C20  N2   180.00   0.0  0
 7TA  CONST_16  C19  C15  C14  N2     0.00   0.0  0
 7TA  CONST_17  C16  C15  C14  N2   180.00   0.0  0
 7TA  CONST_18  C14  N2   C20  C19    0.00   0.0  0
 7TA  CONST_19  C14  C15  C19  C18  180.00   0.0  0
 7TA  CONST_20  C16  C15  C19  C18    0.00   0.0  0
 7TA  CONST_21  C16  C17  N3   C18    0.00   0.0  0
 7TA  CONST_22  C9   C22  C21  C12    0.00   0.0  0
 7TA  CONST_23  C9   C10  C11  C12    0.00   0.0  0
 7TA  CONST_24  C21  C22  C9   C6   180.00   0.0  0
 7TA  CONST_25  C11  C10  C9   C6   180.00   0.0  0
 7TA  CONST_26  C22  C21  C12  N1   180.00   0.0  0
 7TA  CONST_27  C10  C11  C12  N1   180.00   0.0  0
 7TA  CONST_28  C19  C20  N2   C13  180.00   0.0  0
 7TA  CONST_29  C15  C14  N2   C13  180.00   0.0  0
 7TA  CONST_30  H17  C16  C17  N3   180.00   0.0  0
 7TA  CONST_31  H15  C22  C9   C6     0.00   0.0  0
 7TA  CONST_32  H11  C10  C9   C6     0.00   0.0  0
 7TA  CONST_33  H13  C20  C19  C15  180.00   0.0  0
 7TA  CONST_34  H16  C18  C19  C15  180.00   0.0  0
 7TA  CONST_35  H12  C17  C16  C15  180.00   0.0  0
 7TA  CONST_36  H18  C14  N2   C20  180.00   0.0  0
 7TA  CONST_37  H19  C11  C12  C21  180.00   0.0  0
 7TA  CONST_38  H14  C21  C12  C11  180.00   0.0  0
 7TA  CONST_39  C1   C3   N    C4     0.00   0.0  0
 7TA  CONST_40  O    C3   N    C4   180.00   0.0  0
 7TA  CONST_41  C1   C3   N    C8   180.00   0.0  0
 7TA  CONST_42  O    C3   N    C8     0.00   0.0  0
 7TA  CONST_47  C12  N1   C13  N2   180.00   0.0  0
 7TA  CONST_50  H1   N1   C12  C21    0.00   0.0  0
 7TA  CONST_51  C12  N1   C13  O1     0.00   0.0  0
 7TA  Var_01    C7   C8   N    C4   -60.54  30.0  1
 7TA  Var_02    C8   N    C4   C5    60.59  30.0  1
 7TA  Var_03    N    C8   C7   C6    55.89  30.0  1
 7TA  Var_04    N    C4   C5   C6   -56.04  30.0  1
 7TA  Var_05    C    C1   C3   N    -77.11  30.0  2
 7TA  Var_06    H24  C    C1   C3    61.30  30.0  3
 7TA  Var_07    H21  C2   C1   C3    63.11  30.0  3

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
 7TA  chir_01  C6  C7  C5  C9  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
 7TA  plan-1  N1   0.020
 7TA  plan-1  C6   0.020
 7TA  plan-1  C10  0.020
 7TA  plan-1  C21  0.020
 7TA  plan-1  C22  0.020
 7TA  plan-1  C12  0.020
 7TA  plan-1  C11  0.020
 7TA  plan-1  C9   0.020
 7TA  plan-1  H11  0.020
 7TA  plan-1  H14  0.020
 7TA  plan-1  H15  0.020
 7TA  plan-1  H19  0.020
 7TA  plan-2  C4   0.020
 7TA  plan-2  C8   0.020
 7TA  plan-2  N    0.020
 7TA  plan-2  C3   0.020
 7TA  plan-2  O    0.020
 7TA  plan-2  C1   0.020
 7TA  plan-3  N1   0.020
 7TA  plan-3  N3   0.020
 7TA  plan-3  C13  0.020
 7TA  plan-3  C15  0.020
 7TA  plan-3  C17  0.020
 7TA  plan-3  C20  0.020
 7TA  plan-3  O1   0.020
 7TA  plan-3  N2   0.020
 7TA  plan-3  C19  0.020
 7TA  plan-3  C18  0.020
 7TA  plan-3  C16  0.020
 7TA  plan-3  C14  0.020
 7TA  plan-3  C12  0.020
 7TA  plan-3  H1   0.020
 7TA  plan-3  H12  0.020
 7TA  plan-3  H13  0.020
 7TA  plan-3  H16  0.020
 7TA  plan-3  H17  0.020
 7TA  plan-3  H18  0.020

