# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 05:49:50 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)n2nc(C(N)=O)c3CCN(C(=O)c23)c4ccc(cc4)N5CCCCC5=O
#
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
 GG2  GG2  1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide  ligand  59  34  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GG2
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
 GG2  C1    C  CR6   0   0.397   7.2094  10.5891  -2.0398
 GG2  C2    C  CR16  0  -0.348   6.2403  11.0335  -2.9433
 GG2  C3    C  CR16  0  -0.247   4.9486  11.2712  -2.5173
 GG2  O4    O  O2    0  -0.466   8.4364  10.3799  -2.5419
 GG2  N6    N  N     0  -0.272   2.8521  12.5964  -0.8046
 GG2  C7    C  CR6   0   0.328   1.1769   7.1074   0.5099
 GG2  C8    C  C     0   0.534   2.4215   9.0644  -0.0744
 GG2  C10   C  CR5   0   0.093   1.6012  12.5793  -0.3633
 GG2  C11   C  C     0   0.475   0.7953  13.8164  -0.2599
 GG2  C12   C  CR5   0  -0.090   1.2120  11.2743  -0.0300
 GG2  C13   C  CR5   0   0.302   2.3243  10.5135  -0.2953
 GG2  C14   C  CR16  0  -0.273   0.3706   4.9082  -0.0414
 GG2  C15   C  CH3   0  -0.439   9.4565   9.9218  -1.6745
 GG2  C16   C  CR6   0   0.323   1.0291   4.3848   1.0619
 GG2  C19   C  C     0   0.526   1.7724   2.1379   0.7849
 GG2  C20   C  CH2   0  -0.278  -0.2331   2.6426   2.2113
 GG2  C21   C  CH2   0  -0.470  -0.1451   1.2246   2.7366
 GG2  C22   C  CR16  0  -0.280   1.8300   6.5838   1.6205
 GG2  C24   C  CH2   0  -0.317  -0.0505   9.1937   0.0093
 GG2  C4    C  CR6   0   0.281   4.6115  11.0686  -1.1854
 GG2  C5    C  CR16  0  -0.225   5.5649  10.6373  -0.2817
 GG2  C6    C  CR16  0  -0.395   6.8640  10.3938  -0.7025
 GG2  N1    N  NR5   0  -0.453   3.2877  11.3547  -0.7545
 GG2  N5    N  NT    0  -0.601   1.2224   8.4999   0.2485
 GG2  C44   C  CR16  0  -0.286   0.4500   6.2641  -0.3219
 GG2  N2    N  NT    0  -0.572   0.9139   3.0033   1.3761
 GG2  C18   C  CR16  0  -0.280   1.7588   5.2272   1.8905
 GG2  C25   C  CH2   0  -0.454   0.2327   0.2811   1.6096
 GG2  C23   C  CH2   0  -0.564   1.6078   0.6677   1.0908
 GG2  O1    O  O     0  -0.477  -0.3266  13.7847   0.2283
 GG2  N3    N  NH2   0  -0.810   1.3794  14.9256  -0.7277
 GG2  C17   C  CH2   0  -0.518  -0.0252  10.6365   0.4902
 GG2  H2    H  HCR6  0   0.272   6.5072  11.1865  -3.9811
 GG2  H3    H  HCR6  0   0.275   4.2011  11.6108  -3.2226
 GG2  H14   H  HCR6  0   0.265  -0.2024   4.2561  -0.6883
 GG2  H151  H  HCH3  0   0.232   9.6589  10.6345  -0.8715
 GG2  H152  H  HCH3  0   0.263  10.3518   9.8155  -2.2815
 GG2  H153  H  HCH3  0   0.232   9.2112   8.9521  -1.2345
 GG2  H201  H  HCH2  0   0.243  -1.1500   2.7649   1.6253
 GG2  H202  H  HCH2  0   0.258  -0.2832   3.3537   3.0376
 GG2  H211  H  HCH2  0   0.254  -1.1089   0.9615   3.1744
 GG2  H212  H  HCH2  0   0.236   0.5997   1.1633   3.5352
 GG2  H22   H  HCR6  0   0.268   2.3821   7.2365   2.2834
 GG2  H241  H  HCH2  0   0.275  -0.8277   8.6421   0.5335
 GG2  H242  H  HCH2  0   0.258  -0.2907   9.1697  -1.0578
 GG2  H5    H  HCR6  0   0.275   5.3071  10.4942   0.7587
 GG2  H6    H  HCR6  0   0.287   7.5906  10.0608   0.0258
 GG2  H44   H  HCR6  0   0.272  -0.0557   6.6597  -1.1935
 GG2  H18   H  HCR6  0   0.265   2.2623   4.8220   2.7590
 GG2  H251  H  HCH2  0   0.232  -0.5068   0.3466   0.8064
 GG2  H252  H  HCH2  0   0.251   0.2413  -0.7552   1.9490
 GG2  H231  H  HCH2  0   0.271   1.8745   0.1144   0.1894
 GG2  H232  H  HCH2  0   0.269   2.3662   0.4165   1.8400
 GG2  HN31  H  HNH2  0   0.412   2.3058  14.9096  -1.1200
 GG2  HN32  H  HNH2  0   0.407   0.9051  15.8116  -0.6708
 GG2  H171  H  HCH2  0   0.266  -0.0450  10.6833   1.5826
 GG2  H172  H  HCH2  0   0.273  -0.9205  11.1413   0.1327
 GG2  O3    O  O     0  -0.450   3.4661   8.4429  -0.1406
 GG2  O2    O  O     0  -0.502   2.6690   2.5340   0.0528

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
 GG2  C1   C2    aromatic  1.397  0.020  1.397
 GG2  C1   O4    single    1.342  0.020  1.342
 GG2  C1   C6    aromatic  1.395  0.020  1.395
 GG2  C2   C3    aromatic  1.381  0.020  1.381
 GG2  C2   H2    single    0.930  0.020  1.080
 GG2  C3   C4    aromatic  1.389  0.020  1.389
 GG2  C3   H3    single    0.930  0.020  1.080
 GG2  O4   C15   single    1.415  0.020  1.415
 GG2  N6   N1    single    1.317  0.020  1.317
 GG2  N6   C10   double    1.327  0.020  1.327
 GG2  C7   C44   aromatic  1.390  0.020  1.390
 GG2  C7   C22   aromatic  1.391  0.020  1.391
 GG2  C7   N5    single    1.418  0.020  1.418
 GG2  C8   N5    single    1.364  0.020  1.364
 GG2  C8   O3    double    1.217  0.020  1.217
 GG2  C8   C13   single    1.469  0.020  1.469
 GG2  C10  C12   single    1.402  0.020  1.402
 GG2  C10  C11   single    1.480  0.020  1.480
 GG2  C11  O1    double    1.224  0.020  1.224
 GG2  C11  N3    single    1.338  0.020  1.338
 GG2  C12  C17   single    1.486  0.020  1.486
 GG2  C12  C13   double    1.373  0.020  1.373
 GG2  C13  N1    single    1.359  0.020  1.359
 GG2  C14  C16   aromatic  1.387  0.020  1.387
 GG2  C14  C44   aromatic  1.387  0.020  1.387
 GG2  C14  H14   single    0.930  0.020  1.080
 GG2  C15  H151  single    0.970  0.020  1.090
 GG2  C15  H152  single    0.970  0.020  1.090
 GG2  C15  H153  single    0.970  0.020  1.090
 GG2  C16  N2    single    1.421  0.020  1.421
 GG2  C16  C18   aromatic  1.389  0.020  1.389
 GG2  C19  C23   single    1.511  0.020  1.511
 GG2  C19  O2    double    1.223  0.020  1.223
 GG2  C19  N2    single    1.355  0.020  1.355
 GG2  C20  C21   single    1.515  0.020  1.515
 GG2  C20  N2    single    1.464  0.020  1.464
 GG2  C20  H201  single    0.970  0.020  1.090
 GG2  C20  H202  single    0.970  0.020  1.090
 GG2  C21  C25   single    1.518  0.020  1.518
 GG2  C21  H211  single    0.970  0.020  1.090
 GG2  C21  H212  single    0.970  0.020  1.090
 GG2  C22  C18   aromatic  1.385  0.020  1.385
 GG2  C22  H22   single    0.930  0.020  1.080
 GG2  C24  N5    single    1.469  0.020  1.469
 GG2  C24  C17   single    1.521  0.020  1.521
 GG2  C24  H241  single    0.970  0.020  1.090
 GG2  C24  H242  single    0.970  0.020  1.090
 GG2  C4   N1    single    1.421  0.020  1.421
 GG2  C4   C5    aromatic  1.383  0.020  1.383
 GG2  C5   C6    aromatic  1.387  0.020  1.387
 GG2  C5   H5    single    0.930  0.020  1.080
 GG2  C6   H6    single    0.930  0.020  1.080
 GG2  C44  H44   single    0.930  0.020  1.080
 GG2  C18  H18   single    0.930  0.020  1.080
 GG2  C25  C23   single    1.520  0.020  1.520
 GG2  C25  H251  single    0.970  0.020  1.090
 GG2  C25  H252  single    0.970  0.020  1.090
 GG2  C23  H231  single    0.970  0.020  1.090
 GG2  C23  H232  single    0.970  0.020  1.090
 GG2  N3   HN31  single    0.860  0.020  1.020
 GG2  N3   HN32  single    0.860  0.020  1.020
 GG2  C17  H171  single    0.970  0.020  1.090
 GG2  C17  H172  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
 GG2  C6    C1   O4    124.28  3.000
 GG2  C6    C1   C2    119.52  3.000
 GG2  O4    C1   C2    116.21  3.000
 GG2  H2    C2   C3    120.14  3.000
 GG2  H2    C2   C1    119.59  3.000
 GG2  C3    C2   C1    120.26  3.000
 GG2  H3    C3   C4    120.20  3.000
 GG2  H3    C3   C2    119.94  3.000
 GG2  C4    C3   C2    119.86  3.000
 GG2  C15   O4   C1    118.69  3.000
 GG2  N1    N6   C10   106.68  3.000
 GG2  C44   C7   N5    120.16  3.000
 GG2  N5    C7   C22   120.13  3.000
 GG2  C44   C7   C22   119.68  3.000
 GG2  O3    C8   N5    123.78  3.000
 GG2  O3    C8   C13   123.52  3.000
 GG2  N5    C8   C13   112.68  3.000
 GG2  C12   C10  C11   127.61  3.000
 GG2  C11   C10  N6    121.73  3.000
 GG2  C12   C10  N6    110.66  3.000
 GG2  N3    C11  O1    124.14  3.000
 GG2  N3    C11  C10   115.51  3.000
 GG2  O1    C11  C10   120.35  3.000
 GG2  C17   C12  C13   120.28  3.000
 GG2  C13   C12  C10   104.17  3.000
 GG2  C17   C12  C10   135.55  3.000
 GG2  N1    C13  C12   107.25  3.000
 GG2  N1    C13  C8    127.91  3.000
 GG2  C12   C13  C8    124.82  3.000
 GG2  H14   C14  C44   119.89  3.000
 GG2  H14   C14  C16   119.95  3.000
 GG2  C44   C14  C16   120.16  3.000
 GG2  H153  C15  H152  108.84  3.000
 GG2  H153  C15  H151  108.94  3.000
 GG2  H152  C15  H151  108.76  3.000
 GG2  H153  C15  O4    111.85  3.000
 GG2  H152  C15  O4    106.45  3.000
 GG2  H151  C15  O4    111.89  3.000
 GG2  C18   C16  N2    120.02  3.000
 GG2  C18   C16  C14   119.67  3.000
 GG2  N2    C16  C14   120.26  3.000
 GG2  C23   C19  O2    121.07  3.000
 GG2  O2    C19  N2    121.24  3.000
 GG2  C23   C19  N2    117.66  3.000
 GG2  H202  C20  H201  107.10  3.000
 GG2  H202  C20  N2    107.90  3.000
 GG2  H201  C20  N2    108.86  3.000
 GG2  H202  C20  C21   110.49  3.000
 GG2  H201  C20  C21   109.80  3.000
 GG2  N2    C20  C21   112.52  3.000
 GG2  H212  C21  H211  107.16  3.000
 GG2  H212  C21  C25   109.75  3.000
 GG2  H211  C21  C25   111.60  3.000
 GG2  H212  C21  C20   110.20  3.000
 GG2  H211  C21  C20   108.28  3.000
 GG2  C25   C21  C20   109.82  3.000
 GG2  H22   C22  C18   119.84  3.000
 GG2  H22   C22  C7    120.13  3.000
 GG2  C18   C22  C7    120.02  3.000
 GG2  H242  C24  H241  107.58  3.000
 GG2  H242  C24  C17   109.44  3.000
 GG2  H241  C24  C17   109.91  3.000
 GG2  H242  C24  N5    109.79  3.000
 GG2  H241  C24  N5    107.52  3.000
 GG2  C17   C24  N5    112.47  3.000
 GG2  N1    C4   C5    120.46  3.000
 GG2  C5    C4   C3    120.33  3.000
 GG2  N1    C4   C3    119.18  3.000
 GG2  H5    C5   C6    119.47  3.000
 GG2  H5    C5   C4    120.38  3.000
 GG2  C6    C5   C4    120.15  3.000
 GG2  H6    C6   C5    118.62  3.000
 GG2  H6    C6   C1    121.50  3.000
 GG2  C5    C6   C1    119.88  3.000
 GG2  C4    N1   C13   129.66  3.000
 GG2  C4    N1   N6    119.11  3.000
 GG2  C13   N1   N6    111.22  3.000
 GG2  C24   N5   C8    121.84  3.000
 GG2  C24   N5   C7    117.79  3.000
 GG2  C8    N5   C7    118.58  3.000
 GG2  H44   C44  C14   119.56  3.000
 GG2  H44   C44  C7    120.30  3.000
 GG2  C14   C44  C7    120.14  3.000
 GG2  C20   N2   C19   126.02  3.000
 GG2  C20   N2   C16   115.41  3.000
 GG2  C19   N2   C16   118.23  3.000
 GG2  H18   C18  C22   119.94  3.000
 GG2  H18   C18  C16   119.74  3.000
 GG2  C22   C18  C16   120.32  3.000
 GG2  H252  C25  H251  106.91  3.000
 GG2  H252  C25  C23   109.93  3.000
 GG2  H251  C25  C23   110.23  3.000
 GG2  H252  C25  C21   111.20  3.000
 GG2  H251  C25  C21   109.86  3.000
 GG2  C23   C25  C21   108.70  3.000
 GG2  H232  C23  H231  106.24  3.000
 GG2  H232  C23  C25   109.55  3.000
 GG2  H231  C23  C25   111.98  3.000
 GG2  H232  C23  C19   106.63  3.000
 GG2  H231  C23  C19   107.44  3.000
 GG2  C25   C23  C19   114.54  3.000
 GG2  HN32  N3   HN31  118.02  3.000
 GG2  HN32  N3   C11   120.28  3.000
 GG2  HN31  N3   C11   121.68  3.000
 GG2  H172  C17  H171  107.06  3.000
 GG2  H172  C17  C24   108.82  3.000
 GG2  H171  C17  C24   110.86  3.000
 GG2  H172  C17  C12   111.77  3.000
 GG2  H171  C17  C12   110.26  3.000
 GG2  C24   C17  C12   108.08  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
 GG2  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 GG2  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 GG2  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 GG2  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 GG2  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 GG2  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 GG2  CONST_07  C16   C14  C44  C7      0.00   0.0  0
 GG2  CONST_08  C16   C18  C22  C7      0.00   0.0  0
 GG2  CONST_09  C22   C18  C16  C14     0.00   0.0  0
 GG2  CONST_10  C22   C7   C44  C14     0.00   0.0  0
 GG2  CONST_11  C18   C22  C7   C44     0.00   0.0  0
 GG2  CONST_12  C18   C16  C14  C44     0.00   0.0  0
 GG2  CONST_13  N1    C4   C3   C2    180.00   0.0  0
 GG2  CONST_14  N5    C7   C44  C14   180.00   0.0  0
 GG2  CONST_15  N2    C16  C18  C22   180.00   0.0  0
 GG2  CONST_16  N1    C4   C5   C6    180.00   0.0  0
 GG2  CONST_17  C18   C22  C7   N5    180.00   0.0  0
 GG2  CONST_18  N2    C16  C14  C44   180.00   0.0  0
 GG2  CONST_19  C13   C8   N5   C7    180.00   0.0  0
 GG2  CONST_21  C23   C19  N2   C16   180.00   0.0  0
 GG2  CONST_22  C23   C19  N2   C20     0.00   0.0  0
 GG2  CONST_23  O4    C1   C2   C3    180.00   0.0  0
 GG2  CONST_24  C5    C6   C1   O4    180.00   0.0  0
 GG2  CONST_25  O3    C8   N5   C7      0.00   0.0  0
 GG2  CONST_26  O2    C19  N2   C16     0.00   0.0  0
 GG2  CONST_27  O2    C19  N2   C20   180.00   0.0  0
 GG2  CONST_28  O3    C8   N5   C24   180.00   0.0  0
 GG2  CONST_29  H3    C3   C2   C1    180.00   0.0  0
 GG2  CONST_30  H5    C5   C6   C1    180.00   0.0  0
 GG2  CONST_31  H6    C6   C1   C2    180.00   0.0  0
 GG2  CONST_32  H14   C14  C44  C7    180.00   0.0  0
 GG2  CONST_33  H18   C18  C22  C7    180.00   0.0  0
 GG2  CONST_34  H44   C44  C14  C16   180.00   0.0  0
 GG2  CONST_35  H22   C22  C18  C16   180.00   0.0  0
 GG2  CONST_36  H2    C2   C3   C4    180.00   0.0  0
 GG2  CONST_37  HN31  N3   C11  C10     0.00   0.0  0
 GG2  CONST_38  HN32  N3   C11  C10   180.00   0.0  0
 GG2  Var_01    N6    N1   C4   C3    -64.30  30.0  2
 GG2  Var_02    C17   C24  N5   C7    148.34  30.0  1
 GG2  Var_03    C44   C7   N5   C8   -115.67  30.0  2
 GG2  Var_04    C24   C17  C12  C10   152.57  30.0  1
 GG2  Var_05    N5    C24  C17  C12    48.67  30.0  1
 GG2  Var_06    N5    C8   C13  C12     8.81  30.0  1
 GG2  Var_07    C19   N2   C16  C14    86.71  30.0  2
 GG2  Var_08    C21   C20  N2   C16  -168.43  30.0  1
 GG2  Var_09    C21   C25  C23  C19   -49.40  30.0  1
 GG2  Var_10    C23   C25  C21  C20    62.42  30.0  1
 GG2  Var_11    C25   C23  C19  N2     20.91  30.0  1
 GG2  Var_12    C25   C21  C20  N2    -46.76  30.0  1
 GG2  Var_13    O1    C11  C10  N6   -175.43  30.0  2
 GG2  Var_14    C6    C1   O4   C15     0.48  30.0  3
 GG2  Var_15    H151  C15  O4   C1    -61.67  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
 GG2  plan-1  C1    0.020
 GG2  plan-1  C2    0.020
 GG2  plan-1  C3    0.020
 GG2  plan-1  O4    0.020
 GG2  plan-1  C4    0.020
 GG2  plan-1  C5    0.020
 GG2  plan-1  C6    0.020
 GG2  plan-1  N1    0.020
 GG2  plan-1  H2    0.020
 GG2  plan-1  H3    0.020
 GG2  plan-1  H5    0.020
 GG2  plan-1  H6    0.020
 GG2  plan-2  C7    0.020
 GG2  plan-2  C14   0.020
 GG2  plan-2  C16   0.020
 GG2  plan-2  C22   0.020
 GG2  plan-2  N5    0.020
 GG2  plan-2  C44   0.020
 GG2  plan-2  N2    0.020
 GG2  plan-2  C18   0.020
 GG2  plan-2  H14   0.020
 GG2  plan-2  H22   0.020
 GG2  plan-2  H44   0.020
 GG2  plan-2  H18   0.020
 GG2  plan-3  C10   0.020
 GG2  plan-3  C11   0.020
 GG2  plan-3  O1    0.020
 GG2  plan-3  N3    0.020
 GG2  plan-3  HN31  0.020
 GG2  plan-3  HN32  0.020
 GG2  plan-4  N6    0.020
 GG2  plan-4  C8    0.020
 GG2  plan-4  C10   0.020
 GG2  plan-4  C11   0.020
 GG2  plan-4  C12   0.020
 GG2  plan-4  C13   0.020
 GG2  plan-4  C4    0.020
 GG2  plan-4  N1    0.020
 GG2  plan-4  C17   0.020
 GG2  plan-5  C7    0.020
 GG2  plan-5  C8    0.020
 GG2  plan-5  C13   0.020
 GG2  plan-5  C24   0.020
 GG2  plan-5  N5    0.020
 GG2  plan-5  O3    0.020
 GG2  plan-6  C16   0.020
 GG2  plan-6  C19   0.020
 GG2  plan-6  C20   0.020
 GG2  plan-6  N2    0.020
 GG2  plan-6  C23   0.020
 GG2  plan-6  O2    0.020

