# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 09:12:42 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 3-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1nc(c2cccc(O)c2)c3c(N)ncnc13
#
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
 ABJ  ABJ  3-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol  ligand  35  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ABJ
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
 ABJ  C19   C  CH3   0  -0.650  47.1013  16.1218  33.5104
 ABJ  C14   C  CH1   0  -0.120  47.1110  15.9655  31.9974
 ABJ  C20   C  CH3   0  -0.647  46.4273  17.1269  31.2894
 ABJ  N11   N  NR5   0  -0.362  46.5018  14.7001  31.6109
 ABJ  N15   N  N     0  -0.271  45.2601  14.3915  32.0016
 ABJ  C7    C  CR56  0   0.579  47.0245  13.7355  30.8329
 ABJ  N3    N  N     0  -0.466  48.2377  13.7239  30.2713
 ABJ  C6    C  CR16  0   0.054  48.4581  12.6193  29.5906
 ABJ  N5    N  N     0  -0.478  47.6585  11.5649  29.4377
 ABJ  C2    C  CR6   0   0.434  46.4534  11.5770  30.0132
 ABJ  N1    N  NH2   0  -0.816  45.6891  10.4927  29.8794
 ABJ  C4    C  CR56  0  -0.264  46.0563  12.7320  30.7294
 ABJ  C13   C  CR5   0   0.260  44.9586  13.2202  31.4905
 ABJ  C18   C  CR6   0   0.057  43.6483  12.6112  31.7451
 ABJ  C28   C  CR16  0  -0.429  43.1122  12.6446  33.0306
 ABJ  C27   C  CR16  0  -0.367  42.9242  12.0247  30.7089
 ABJ  C30   C  CR16  0  -0.225  41.6833  11.4600  30.9742
 ABJ  C26   C  CR16  0  -0.343  41.1505  11.4791  32.2518
 ABJ  C29   C  CR6   0   0.381  41.8667  12.0810  33.2859
 ABJ  O33   O  OH1   0  -0.630  41.3119  12.0843  34.5125
 ABJ  H201  H  HCH3  0   0.232  45.3812  17.2071  31.5871
 ABJ  H202  H  HCH3  0   0.238  46.9238  18.0619  31.5486
 ABJ  H203  H  HCH3  0   0.239  46.4709  17.0112  30.2064
 ABJ  H14   H  HCH1  0   0.264  48.1441  15.8962  31.6541
 ABJ  H191  H  HCH3  0   0.240  47.5914  15.2802  33.9997
 ABJ  H192  H  HCH3  0   0.239  47.6355  17.0307  33.7860
 ABJ  H193  H  HCH3  0   0.233  46.0836  16.1996  33.8928
 ABJ  H6    H  HCR6  0   0.254  49.4194  12.5466  29.0924
 ABJ  H11N  H  HNH2  0   0.415  44.8272  10.3866  30.3852
 ABJ  H12N  H  HNH2  0   0.405  46.0618   9.6814  29.4152
 ABJ  H28   H  HCR6  0   0.269  43.6779  13.1023  33.8345
 ABJ  H27   H  HCR6  0   0.269  43.3040  12.0406  29.6952
 ABJ  H30   H  HCR6  0   0.264  41.1190  11.0062  30.1701
 ABJ  H26   H  HCR6  0   0.268  40.1839  11.0355  32.4542
 ABJ  H33   H  HOH1  0   0.476  41.8842  12.5387  35.1411

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
 ABJ  C20  C14   single    1.522  0.020  1.522
 ABJ  C14  C19   single    1.521  0.020  1.521
 ABJ  C14  N11   single    1.456  0.020  1.456
 ABJ  N11  N15   aromatic  1.338  0.020  1.338
 ABJ  N11  C7    aromatic  1.345  0.020  1.345
 ABJ  N15  C13   aromatic  1.313  0.020  1.313
 ABJ  C7   N3    aromatic  1.337  0.020  1.337
 ABJ  C7   C4    aromatic  1.398  0.020  1.398
 ABJ  N3   C6    aromatic  1.316  0.020  1.316
 ABJ  C6   N5    aromatic  1.332  0.020  1.332
 ABJ  N5   C2    aromatic  1.336  0.020  1.336
 ABJ  C2   N1    single    1.333  0.020  1.333
 ABJ  C2   C4    aromatic  1.416  0.020  1.416
 ABJ  C4   C13   aromatic  1.422  0.020  1.422
 ABJ  C13  C18   single    1.467  0.020  1.467
 ABJ  C18  C28   aromatic  1.393  0.020  1.393
 ABJ  C18  C27   aromatic  1.393  0.020  1.393
 ABJ  C28  C29   aromatic  1.391  0.020  1.391
 ABJ  C27  C30   aromatic  1.389  0.020  1.389
 ABJ  C30  C26   aromatic  1.384  0.020  1.384
 ABJ  C26  C29   aromatic  1.395  0.020  1.395
 ABJ  C29  O33   single    1.346  0.020  1.346
 ABJ  C20  H201  single    0.970  0.020  1.090
 ABJ  C20  H202  single    0.970  0.020  1.090
 ABJ  C20  H203  single    0.970  0.020  1.090
 ABJ  C14  H14   single    0.970  0.020  1.090
 ABJ  C19  H191  single    0.970  0.020  1.090
 ABJ  C19  H192  single    0.970  0.020  1.090
 ABJ  C19  H193  single    0.970  0.020  1.090
 ABJ  C6   H6    single    0.930  0.020  1.080
 ABJ  N1   H11N  single    0.860  0.020  1.020
 ABJ  N1   H12N  single    0.860  0.020  1.020
 ABJ  C28  H28   single    0.930  0.020  1.080
 ABJ  C27  H27   single    0.930  0.020  1.080
 ABJ  C30  H30   single    0.930  0.020  1.080
 ABJ  C26  H26   single    0.930  0.020  1.080
 ABJ  O33  H33   single    0.850  0.020  0.980

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
 ABJ  H193  C19  H192  108.03  3.000
 ABJ  H193  C19  H191  108.51  3.000
 ABJ  H192  C19  H191  108.07  3.000
 ABJ  H193  C19  C14   111.24  3.000
 ABJ  H192  C19  C14   109.52  3.000
 ABJ  H191  C19  C14   111.36  3.000
 ABJ  H14   C14  N11   104.92  3.000
 ABJ  H14   C14  C20   109.11  3.000
 ABJ  N11   C14  C20   110.58  3.000
 ABJ  H14   C14  C19   109.00  3.000
 ABJ  N11   C14  C19   110.52  3.000
 ABJ  C20   C14  C19   112.41  3.000
 ABJ  H203  C20  H202  108.00  3.000
 ABJ  H203  C20  H201  108.50  3.000
 ABJ  H202  C20  H201  107.99  3.000
 ABJ  H203  C20  C14   111.29  3.000
 ABJ  H202  C20  C14   109.84  3.000
 ABJ  H201  C20  C14   111.10  3.000
 ABJ  C7    N11  N15   111.35  3.000
 ABJ  C7    N11  C14   127.88  3.000
 ABJ  N15   N11  C14   120.74  3.000
 ABJ  C13   N15  N11   107.78  3.000
 ABJ  C4    C7   N3    126.23  3.000
 ABJ  C4    C7   N11   106.76  3.000
 ABJ  N3    C7   N11   127.00  3.000
 ABJ  C6    N3   C7    112.11  3.000
 ABJ  H6    C6   N5    115.22  3.000
 ABJ  H6    C6   N3    116.23  3.000
 ABJ  N5    C6   N3    128.55  3.000
 ABJ  C2    N5   C6    119.01  3.000
 ABJ  C4    C2   N1    123.60  3.000
 ABJ  C4    C2   N5    118.58  3.000
 ABJ  N1    C2   N5    117.82  3.000
 ABJ  H12N  N1   H11N  117.69  3.000
 ABJ  H12N  N1   C2    119.32  3.000
 ABJ  H11N  N1   C2    121.80  3.000
 ABJ  C13   C4   C2    140.10  3.000
 ABJ  C13   C4   C7    104.39  3.000
 ABJ  C2    C4   C7    115.38  3.000
 ABJ  C18   C13  C4    129.77  3.000
 ABJ  C18   C13  N15   120.52  3.000
 ABJ  C4    C13  N15   109.71  3.000
 ABJ  C27   C18  C28   119.75  3.000
 ABJ  C27   C18  C13   120.65  3.000
 ABJ  C28   C18  C13   119.59  3.000
 ABJ  H28   C28  C29   120.15  3.000
 ABJ  H28   C28  C18   119.57  3.000
 ABJ  C29   C28  C18   120.28  3.000
 ABJ  H27   C27  C30   119.88  3.000
 ABJ  H27   C27  C18   120.52  3.000
 ABJ  C30   C27  C18   119.56  3.000
 ABJ  H30   C30  C26   119.39  3.000
 ABJ  H30   C30  C27   119.64  3.000
 ABJ  C26   C30  C27   120.97  3.000
 ABJ  H26   C26  C29   119.79  3.000
 ABJ  H26   C26  C30   120.70  3.000
 ABJ  C29   C26  C30   119.51  3.000
 ABJ  O33   C29  C26   117.71  3.000
 ABJ  O33   C29  C28   122.37  3.000
 ABJ  C26   C29  C28   119.92  3.000
 ABJ  H33   O33  C29   110.53  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
 ABJ  CONST_01  C4    C13  N15  N11    0.00   0.0  0
 ABJ  CONST_02  C18   C13  N15  N11  180.00   0.0  0
 ABJ  CONST_03  C6    N3   C7   N11  180.00   0.0  0
 ABJ  CONST_04  C2    C4   C7   N11  180.00   0.0  0
 ABJ  CONST_05  C13   C4   C7   N11    0.00   0.0  0
 ABJ  CONST_06  N3    C7   N11  N15  180.00   0.0  0
 ABJ  CONST_07  C4    C7   N11  N15    0.00   0.0  0
 ABJ  CONST_08  C7    C4   C13  N15    0.00   0.0  0
 ABJ  CONST_09  C2    C4   C13  N15  180.00   0.0  0
 ABJ  CONST_12  C13   N15  N11  C7     0.00   0.0  0
 ABJ  CONST_13  N5    C6   N3   C7     0.00   0.0  0
 ABJ  CONST_14  N5    C2   C4   C7     0.00   0.0  0
 ABJ  CONST_15  C18   C13  C4   C7   180.00   0.0  0
 ABJ  CONST_16  C2    C4   C7   N3     0.00   0.0  0
 ABJ  CONST_17  C13   C4   C7   N3   180.00   0.0  0
 ABJ  CONST_18  C2    N5   C6   N3     0.00   0.0  0
 ABJ  CONST_19  C4    C7   N3   C6     0.00   0.0  0
 ABJ  CONST_20  C4    C2   N5   C6     0.00   0.0  0
 ABJ  CONST_21  C13   C4   C2   N5   180.00   0.0  0
 ABJ  CONST_22  C18   C13  C4   C2     0.00   0.0  0
 ABJ  CONST_25  C29   C28  C18  C13  180.00   0.0  0
 ABJ  CONST_26  C30   C27  C18  C13  180.00   0.0  0
 ABJ  CONST_27  C26   C29  C28  C18    0.00   0.0  0
 ABJ  CONST_28  C26   C30  C27  C18    0.00   0.0  0
 ABJ  CONST_29  C30   C27  C18  C28    0.00   0.0  0
 ABJ  CONST_30  C30   C26  C29  C28    0.00   0.0  0
 ABJ  CONST_31  C29   C28  C18  C27    0.00   0.0  0
 ABJ  CONST_32  C29   C26  C30  C27    0.00   0.0  0
 ABJ  CONST_33  C13   N15  N11  C14  180.00   0.0  0
 ABJ  CONST_34  N3    C7   N11  C14    0.00   0.0  0
 ABJ  CONST_35  C4    C7   N11  C14  180.00   0.0  0
 ABJ  CONST_36  N1    C2   C4   C7   180.00   0.0  0
 ABJ  CONST_37  N1    C2   N5   C6   180.00   0.0  0
 ABJ  CONST_38  C13   C4   C2   N1     0.00   0.0  0
 ABJ  CONST_39  O33   C29  C28  C18  180.00   0.0  0
 ABJ  CONST_40  O33   C29  C26  C30  180.00   0.0  0
 ABJ  CONST_41  H6    C6   N3   C7   180.00   0.0  0
 ABJ  CONST_42  H28   C28  C18  C13    0.00   0.0  0
 ABJ  CONST_43  H27   C27  C18  C13    0.00   0.0  0
 ABJ  CONST_44  H30   C30  C27  C18  180.00   0.0  0
 ABJ  CONST_45  H26   C26  C29  C28  180.00   0.0  0
 ABJ  CONST_46  H11N  N1   C2   N5   180.00   0.0  0
 ABJ  CONST_47  H12N  N1   C2   N5     0.00   0.0  0
 ABJ  Var_01    N15   N11  C14  C19   55.86  30.0  2
 ABJ  Var_02    H201  C20  C14  N11   63.38  30.0  3
 ABJ  Var_03    H191  C19  C14  N11   55.71  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
 ABJ  plan-1  C13   0.020
 ABJ  plan-1  C18   0.020
 ABJ  plan-1  C28   0.020
 ABJ  plan-1  C27   0.020
 ABJ  plan-1  C30   0.020
 ABJ  plan-1  C26   0.020
 ABJ  plan-1  C29   0.020
 ABJ  plan-1  O33   0.020
 ABJ  plan-1  H28   0.020
 ABJ  plan-1  H27   0.020
 ABJ  plan-1  H30   0.020
 ABJ  plan-1  H26   0.020
 ABJ  plan-2  C14   0.020
 ABJ  plan-2  N11   0.020
 ABJ  plan-2  N15   0.020
 ABJ  plan-2  C7    0.020
 ABJ  plan-2  N3    0.020
 ABJ  plan-2  C6    0.020
 ABJ  plan-2  N5    0.020
 ABJ  plan-2  C2    0.020
 ABJ  plan-2  N1    0.020
 ABJ  plan-2  C4    0.020
 ABJ  plan-2  C13   0.020
 ABJ  plan-2  C18   0.020
 ABJ  plan-2  H6    0.020
 ABJ  plan-3  C2    0.020
 ABJ  plan-3  N1    0.020
 ABJ  plan-3  H11N  0.020
 ABJ  plan-3  H12N  0.020

