# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 22:53:51 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1nc(c2[nH]c3ccc(O)cc3c2)c4c(N)ncnc14
#
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
 P2X  P2X  2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol  ligand  39  23  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P2X
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
 P2X  O1   O  OH1   0  -0.646   6.3944  -1.2292   0.6155
 P2X  C22  C  CR6   0   0.356   5.1980  -0.6923   0.2729
 P2X  C20  C  CR16  0  -0.450   4.0527  -1.3296   0.7129
 P2X  C17  C  CR56  0   0.084   2.8093  -0.7887   0.3644
 P2X  C18  C  CR56  0   0.319   2.7498   0.3896  -0.4068
 P2X  C21  C  CR16  0  -0.296   3.9009   1.0282  -0.8528
 P2X  C23  C  CR16  0  -0.406   5.1196   0.4770  -0.5082
 P2X  C16  C  CR15  0  -0.416   1.4617  -1.1742   0.6305
 P2X  C12  C  CR5   0   0.302   0.6535  -0.2441   0.0338
 P2X  N5   N  NR15  0  -0.762   1.4265   0.7155  -0.5718
 P2X  C9   C  CR5   0   0.227  -0.7961  -0.1801   0.0056
 P2X  C10  C  CR56  0  -0.255  -1.6648   0.9449   0.0714
 P2X  C11  C  CR56  0   0.579  -2.9476   0.3925   0.0055
 P2X  N2   N  NR5   0  -0.361  -2.7935  -0.9417  -0.0743
 P2X  C8   C  CH1   0  -0.121  -3.8340  -1.9572  -0.1624
 P2X  C13  C  CH3   0  -0.649  -3.7264  -2.7219  -1.4736
 P2X  C14  C  CH3   0  -0.649  -3.7825  -2.8785   1.0479
 P2X  N3   N  N     0  -0.273  -1.5024  -1.2853  -0.0797
 P2X  N4   N  N     0  -0.465  -4.1001   1.0685   0.0268
 P2X  C19  C  CR16  0   0.055  -3.9123   2.3666   0.1351
 P2X  N6   N  N     0  -0.476  -2.7636   3.0316   0.2491
 P2X  C15  C  CR6   0   0.436  -1.6160   2.3495   0.2419
 P2X  N7   N  NH2   0  -0.821  -0.4828   3.0377   0.3906
 P2X  H1   H  HOH1  0   0.470   7.1129  -0.6833   0.2797
 P2X  H2   H  HCR6  0   0.253   4.1219  -2.2295   1.3122
 P2X  H3   H  HCR6  0   0.268   3.8549   1.9292  -1.4507
 P2X  H4   H  HCR6  0   0.268   6.0316   0.9587  -0.8421
 P2X  H5   H  HCR5  0   0.252   1.1256  -2.0134   1.2186
 P2X  H6   H  HNR5  0   0.412   1.0868   1.3588  -1.2698
 P2X  H7   H  HCH1  0   0.265  -4.7712  -1.3992  -0.1479
 P2X  H8   H  HCH3  0   0.233  -2.7963  -3.2892  -1.5205
 P2X  H9   H  HCH3  0   0.239  -4.5546  -3.4254  -1.5571
 P2X  H10  H  HCH3  0   0.241  -3.7662  -2.0501  -2.3309
 P2X  H11  H  HCH3  0   0.241  -3.8557  -2.3161   1.9786
 P2X  H12  H  HCH3  0   0.239  -4.6161  -3.5789   1.0088
 P2X  H13  H  HCH3  0   0.233  -2.8570  -3.4547   1.0631
 P2X  H14  H  HCR6  0   0.255  -4.8061   2.9819   0.1437
 P2X  H15  H  HNH2  0   0.406  -0.5349   4.0246   0.5804
 P2X  H16  H  HNH2  0   0.412   0.3997   2.5826   0.5489

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
 P2X  C19  N6   aromatic  1.332  0.020  1.332
 P2X  C19  N4   aromatic  1.316  0.020  1.316
 P2X  N6   C15  aromatic  1.335  0.020  1.335
 P2X  N4   C11  aromatic  1.336  0.020  1.336
 P2X  C15  N7   single    1.334  0.020  1.334
 P2X  C15  C10  aromatic  1.416  0.020  1.416
 P2X  C11  C10  aromatic  1.398  0.020  1.398
 P2X  C11  N2   aromatic  1.345  0.020  1.345
 P2X  C10  C9   aromatic  1.423  0.020  1.423
 P2X  C13  C8   single    1.522  0.020  1.522
 P2X  N2   C8   single    1.457  0.020  1.457
 P2X  N2   N3   aromatic  1.336  0.020  1.336
 P2X  C16  C12  aromatic  1.369  0.020  1.369
 P2X  C16  C17  aromatic  1.427  0.020  1.427
 P2X  C9   N3   aromatic  1.314  0.020  1.314
 P2X  C9   C12  single    1.451  0.020  1.451
 P2X  C8   C14  single    1.522  0.020  1.522
 P2X  C12  N5   aromatic  1.373  0.020  1.373
 P2X  C20  C17  aromatic  1.400  0.020  1.400
 P2X  C20  C22  aromatic  1.383  0.020  1.383
 P2X  C17  C18  aromatic  1.410  0.020  1.410
 P2X  O1   C22  single    1.355  0.020  1.355
 P2X  C22  C23  aromatic  1.408  0.020  1.408
 P2X  N5   C18  aromatic  1.373  0.020  1.373
 P2X  C18  C21  aromatic  1.390  0.020  1.390
 P2X  C23  C21  aromatic  1.381  0.020  1.381
 P2X  O1   H1   single    0.850  0.020  0.980
 P2X  C20  H2   single    0.930  0.020  1.080
 P2X  C21  H3   single    0.930  0.020  1.080
 P2X  C23  H4   single    0.930  0.020  1.080
 P2X  C16  H5   single    0.930  0.020  1.080
 P2X  N5   H6   single    0.860  0.020  1.020
 P2X  C8   H7   single    0.970  0.020  1.090
 P2X  C13  H8   single    0.970  0.020  1.090
 P2X  C13  H9   single    0.970  0.020  1.090
 P2X  C13  H10  single    0.970  0.020  1.090
 P2X  C14  H11  single    0.970  0.020  1.090
 P2X  C14  H12  single    0.970  0.020  1.090
 P2X  C14  H13  single    0.970  0.020  1.090
 P2X  C19  H14  single    0.930  0.020  1.080
 P2X  N7   H15  single    0.860  0.020  1.020
 P2X  N7   H16  single    0.860  0.020  1.020

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
 P2X  H1   O1   C22  110.24  3.000
 P2X  C23  C22  C20  120.87  3.000
 P2X  C23  C22  O1   121.21  3.000
 P2X  C20  C22  O1   117.92  3.000
 P2X  H2   C20  C17  121.02  3.000
 P2X  H2   C20  C22  120.40  3.000
 P2X  C17  C20  C22  118.58  3.000
 P2X  C16  C17  C18  106.74  3.000
 P2X  C18  C17  C20  119.78  3.000
 P2X  C16  C17  C20  133.48  3.000
 P2X  N5   C18  C21  130.59  3.000
 P2X  C21  C18  C17  121.65  3.000
 P2X  N5   C18  C17  107.76  3.000
 P2X  H3   C21  C23  120.50  3.000
 P2X  H3   C21  C18  121.64  3.000
 P2X  C23  C21  C18  117.86  3.000
 P2X  H4   C23  C21  119.21  3.000
 P2X  H4   C23  C22  119.53  3.000
 P2X  C21  C23  C22  121.25  3.000
 P2X  H5   C16  C12  125.61  3.000
 P2X  H5   C16  C17  127.33  3.000
 P2X  C12  C16  C17  107.02  3.000
 P2X  C9   C12  N5   121.53  3.000
 P2X  N5   C12  C16  109.56  3.000
 P2X  C9   C12  C16  128.91  3.000
 P2X  H6   N5   C12  124.17  3.000
 P2X  H6   N5   C18  124.03  3.000
 P2X  C12  N5   C18  108.89  3.000
 P2X  N3   C9   C10  109.86  3.000
 P2X  N3   C9   C12  120.06  3.000
 P2X  C10  C9   C12  130.07  3.000
 P2X  C15  C10  C11  115.42  3.000
 P2X  C11  C10  C9   104.22  3.000
 P2X  C15  C10  C9   140.26  3.000
 P2X  N4   C11  N2   126.97  3.000
 P2X  N2   C11  C10  106.82  3.000
 P2X  N4   C11  C10  126.20  3.000
 P2X  N3   N2   C8   120.71  3.000
 P2X  N3   N2   C11  111.47  3.000
 P2X  C8   N2   C11  127.81  3.000
 P2X  H7   C8   C14  109.16  3.000
 P2X  H7   C8   C13  109.23  3.000
 P2X  C14  C8   C13  112.25  3.000
 P2X  H7   C8   N2   104.85  3.000
 P2X  C14  C8   N2   110.47  3.000
 P2X  C13  C8   N2   110.61  3.000
 P2X  H10  C13  H9   108.05  3.000
 P2X  H10  C13  H8   108.54  3.000
 P2X  H9   C13  H8   108.00  3.000
 P2X  H10  C13  C8   111.43  3.000
 P2X  H9   C13  C8   109.67  3.000
 P2X  H8   C13  C8   111.03  3.000
 P2X  H13  C14  H12  108.07  3.000
 P2X  H13  C14  H11  108.53  3.000
 P2X  H12  C14  H11  108.12  3.000
 P2X  H13  C14  C8   111.08  3.000
 P2X  H12  C14  C8   109.56  3.000
 P2X  H11  C14  C8   111.37  3.000
 P2X  N2   N3   C9   107.62  3.000
 P2X  C19  N4   C11  112.16  3.000
 P2X  H14  C19  N6   115.25  3.000
 P2X  H14  C19  N4   116.25  3.000
 P2X  N6   C19  N4   128.49  3.000
 P2X  C15  N6   C19  119.06  3.000
 P2X  N7   C15  N6   117.78  3.000
 P2X  N7   C15  C10  123.68  3.000
 P2X  N6   C15  C10  118.55  3.000
 P2X  H16  N7   H15  117.36  3.000
 P2X  H16  N7   C15  121.98  3.000
 P2X  H15  N7   C15  118.88  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
 P2X  CONST_01  C16  C17  C20  C22  180.00   0.0  0
 P2X  CONST_02  C18  C17  C20  C22    0.00   0.0  0
 P2X  CONST_03  C18  C21  C23  C22    0.00   0.0  0
 P2X  CONST_04  C12  C16  C17  C20  180.00   0.0  0
 P2X  CONST_05  N5   C18  C17  C20  180.00   0.0  0
 P2X  CONST_06  C21  C18  C17  C20    0.00   0.0  0
 P2X  CONST_07  C21  C23  C22  C20    0.00   0.0  0
 P2X  CONST_08  C9   C12  C16  C17  180.00   0.0  0
 P2X  CONST_09  N5   C12  C16  C17    0.00   0.0  0
 P2X  CONST_10  C23  C22  C20  C17    0.00   0.0  0
 P2X  CONST_11  C12  N5   C18  C17    0.00   0.0  0
 P2X  CONST_12  C23  C21  C18  C17    0.00   0.0  0
 P2X  CONST_13  C12  C16  C17  C18    0.00   0.0  0
 P2X  CONST_14  C16  C12  N5   C18    0.00   0.0  0
 P2X  CONST_15  C9   C12  N5   C18  180.00   0.0  0
 P2X  CONST_16  C16  C17  C18  C21  180.00   0.0  0
 P2X  CONST_17  C12  N5   C18  C21  180.00   0.0  0
 P2X  CONST_18  N5   C18  C21  C23  180.00   0.0  0
 P2X  CONST_21  N5   C18  C17  C16    0.00   0.0  0
 P2X  CONST_22  C15  C10  C9   C12    0.00   0.0  0
 P2X  CONST_23  C11  C10  C9   C12  180.00   0.0  0
 P2X  CONST_24  N2   N3   C9   C12  180.00   0.0  0
 P2X  CONST_27  N6   C15  C10  C9   180.00   0.0  0
 P2X  CONST_28  N4   C11  C10  C9   180.00   0.0  0
 P2X  CONST_29  N2   C11  C10  C9     0.00   0.0  0
 P2X  CONST_30  C11  N2   N3   C9     0.00   0.0  0
 P2X  CONST_31  C19  N6   C15  C10    0.00   0.0  0
 P2X  CONST_32  C19  N4   C11  C10    0.00   0.0  0
 P2X  CONST_33  N3   N2   C11  C10    0.00   0.0  0
 P2X  CONST_34  N2   N3   C9   C10    0.00   0.0  0
 P2X  CONST_35  N6   C19  N4   C11    0.00   0.0  0
 P2X  CONST_36  N6   C15  C10  C11    0.00   0.0  0
 P2X  CONST_37  N3   C9   C10  C11    0.00   0.0  0
 P2X  CONST_38  C19  N4   C11  N2   180.00   0.0  0
 P2X  CONST_39  C15  C10  C11  N2   180.00   0.0  0
 P2X  CONST_40  N4   C11  N2   N3   180.00   0.0  0
 P2X  CONST_41  C15  C10  C9   N3   180.00   0.0  0
 P2X  CONST_42  C15  N6   C19  N4     0.00   0.0  0
 P2X  CONST_43  C15  C10  C11  N4     0.00   0.0  0
 P2X  CONST_44  C17  C20  C22  O1   180.00   0.0  0
 P2X  CONST_45  C21  C23  C22  O1   180.00   0.0  0
 P2X  CONST_46  N7   C15  C10  C9     0.00   0.0  0
 P2X  CONST_47  C8   N2   N3   C9   180.00   0.0  0
 P2X  CONST_48  C8   N2   C11  C10  180.00   0.0  0
 P2X  CONST_49  N7   C15  C10  C11  180.00   0.0  0
 P2X  CONST_50  N4   C11  N2   C8     0.00   0.0  0
 P2X  CONST_51  N7   C15  N6   C19  180.00   0.0  0
 P2X  CONST_52  H3   C21  C23  C22  180.00   0.0  0
 P2X  CONST_53  H5   C16  C17  C20    0.00   0.0  0
 P2X  CONST_54  H4   C23  C22  C20  180.00   0.0  0
 P2X  CONST_56  H2   C20  C17  C18  180.00   0.0  0
 P2X  CONST_57  H14  C19  N4   C11  180.00   0.0  0
 P2X  CONST_58  H15  N7   C15  C10  180.00   0.0  0
 P2X  CONST_59  H16  N7   C15  C10    0.00   0.0  0
 P2X  Var_01    C13  C8   N2   C11  117.53  30.0  2
 P2X  Var_02    H8   C13  C8   N2    64.92  30.0  3
 P2X  Var_03    H11  C14  C8   N2    55.76  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
 P2X  plan-1  O1   0.020
 P2X  plan-1  C22  0.020
 P2X  plan-1  C20  0.020
 P2X  plan-1  C17  0.020
 P2X  plan-1  C18  0.020
 P2X  plan-1  C21  0.020
 P2X  plan-1  C23  0.020
 P2X  plan-1  C16  0.020
 P2X  plan-1  C12  0.020
 P2X  plan-1  N5   0.020
 P2X  plan-1  C9   0.020
 P2X  plan-1  H2   0.020
 P2X  plan-1  H3   0.020
 P2X  plan-1  H4   0.020
 P2X  plan-1  H5   0.020
 P2X  plan-1  H6   0.020
 P2X  plan-2  C12  0.020
 P2X  plan-2  C9   0.020
 P2X  plan-2  C10  0.020
 P2X  plan-2  C11  0.020
 P2X  plan-2  N2   0.020
 P2X  plan-2  C8   0.020
 P2X  plan-2  N3   0.020
 P2X  plan-2  N4   0.020
 P2X  plan-2  C19  0.020
 P2X  plan-2  N6   0.020
 P2X  plan-2  C15  0.020
 P2X  plan-2  N7   0.020
 P2X  plan-2  H14  0.020
 P2X  plan-3  C15  0.020
 P2X  plan-3  N7   0.020
 P2X  plan-3  H15  0.020
 P2X  plan-3  H16  0.020

