# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 01:41:07 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: N,1-dimethyl-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N(C)c1ncnc2n(C)ncc12
#
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
 K1G  K1G  N,1-dimethyl-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine  ligand  30  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K1G
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
 K1G  N1   N  N     0  -0.506   0.5419  -1.5324   0.3984
 K1G  N3   N  NR5   0  -0.359  -2.9264   0.3653  -0.0432
 K1G  C4   C  CR6   0   0.547   0.5403  -0.2549  -0.0071
 K1G  C5   C  CR16  0   0.060  -0.6066  -2.1519   0.6406
 K1G  C6   C  CR56  0   0.559  -1.8409  -0.4047   0.1415
 K1G  C7   C  CH3   0  -0.522  -4.3075   0.0106   0.1588
 K1G  C8   C  CR15  0  -0.108  -1.2840   1.6429  -0.5074
 K1G  N    N  NT    0  -0.462   1.7113   0.3476  -0.2486
 K1G  C    C  CH3   0  -0.652   3.7491  -0.5512  -1.3143
 K1G  C1   C  CH1   0  -0.141   2.9907  -0.3285  -0.0112
 K1G  C2   C  CH3   0  -0.654   3.8236   0.4269   1.0176
 K1G  C3   C  CH3   0  -0.565   1.7416   1.7088  -0.7378
 K1G  C9   C  CR56  0  -0.228  -0.7211   0.3872  -0.1554
 K1G  N2   N  N     0  -0.467  -1.8320  -1.6802   0.5407
 K1G  N4   N  N     0  -0.260  -2.5890   1.6048  -0.4322
 K1G  H1   H  HCR6  0   0.249  -0.5161  -3.1847   0.9627
 K1G  H2   H  HCH3  0   0.260  -4.8819   0.2025  -0.7453
 K1G  H3   H  HCH3  0   0.261  -4.3654  -1.0473   0.3967
 K1G  H4   H  HCH3  0   0.258  -4.7331   0.5830   0.9815
 K1G  H5   H  HCR5  0   0.269  -0.7993   2.5577  -0.8057
 K1G  H6   H  HCH3  0   0.224   4.0723   0.3857  -1.7717
 K1G  H7   H  HCH3  0   0.237   4.6451  -1.1414  -1.1204
 K1G  H8   H  HCH3  0   0.237   3.1386  -1.0924  -2.0374
 K1G  H9   H  HCH1  0   0.272   2.7409  -1.3010   0.4043
 K1G  H10  H  HCH3  0   0.224   4.1434   1.4062   0.6573
 K1G  H11  H  HCH3  0   0.238   3.2683   0.5688   1.9451
 K1G  H12  H  HCH3  0   0.240   4.7244  -0.1420   1.2490
 K1G  H13  H  HCH3  0   0.255   1.3734   2.4188   0.0051
 K1G  H14  H  HCH3  0   0.276   2.7632   1.9858  -0.9777
 K1G  H15  H  HCH3  0   0.257   1.1575   1.8174  -1.6520

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
 K1G  C2  C1   single    1.524  0.020  1.524
 K1G  C1  C    single    1.524  0.020  1.524
 K1G  C1  N    single    1.466  0.020  1.466
 K1G  N1  C5   aromatic  1.327  0.020  1.327
 K1G  N1  C4   aromatic  1.340  0.020  1.340
 K1G  C5  N2   aromatic  1.317  0.020  1.317
 K1G  N2  C6   aromatic  1.337  0.020  1.337
 K1G  N   C4   single    1.339  0.020  1.339
 K1G  N   C3   single    1.447  0.020  1.447
 K1G  C4  C9   aromatic  1.423  0.020  1.423
 K1G  C6  C9   aromatic  1.403  0.020  1.403
 K1G  C6  N3   aromatic  1.344  0.020  1.344
 K1G  C9  C8   aromatic  1.420  0.020  1.420
 K1G  N3  C7   single    1.440  0.020  1.440
 K1G  N3  N4   aromatic  1.342  0.020  1.342
 K1G  C8  N4   aromatic  1.308  0.020  1.308
 K1G  C5  H1   single    0.930  0.020  1.080
 K1G  C7  H2   single    0.970  0.020  1.090
 K1G  C7  H3   single    0.970  0.020  1.090
 K1G  C7  H4   single    0.970  0.020  1.090
 K1G  C8  H5   single    0.930  0.020  1.080
 K1G  C   H6   single    0.970  0.020  1.090
 K1G  C   H7   single    0.970  0.020  1.090
 K1G  C   H8   single    0.970  0.020  1.090
 K1G  C1  H9   single    0.970  0.020  1.090
 K1G  C2  H10  single    0.970  0.020  1.090
 K1G  C2  H11  single    0.970  0.020  1.090
 K1G  C2  H12  single    0.970  0.020  1.090
 K1G  C3  H13  single    0.970  0.020  1.090
 K1G  C3  H14  single    0.970  0.020  1.090
 K1G  C3  H15  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
 K1G  C5   N1  C4   119.94  3.000
 K1G  N4   N3  C7   120.61  3.000
 K1G  N4   N3  C6   111.47  3.000
 K1G  C7   N3  C6   127.91  3.000
 K1G  C9   C4  N    123.60  3.000
 K1G  C9   C4  N1   117.56  3.000
 K1G  N    C4  N1   118.84  3.000
 K1G  H1   C5  N2   116.16  3.000
 K1G  H1   C5  N1   115.22  3.000
 K1G  N2   C5  N1   128.62  3.000
 K1G  N2   C6  C9   126.62  3.000
 K1G  C9   C6  N3   106.99  3.000
 K1G  N2   C6  N3   126.39  3.000
 K1G  H4   C7  H3   109.01  3.000
 K1G  H4   C7  H2   109.19  3.000
 K1G  H3   C7  H2   109.00  3.000
 K1G  H4   C7  N3   110.57  3.000
 K1G  H3   C7  N3   108.77  3.000
 K1G  H2   C7  N3   110.26  3.000
 K1G  H5   C8  N4   119.31  3.000
 K1G  H5   C8  C9   129.87  3.000
 K1G  N4   C8  C9   110.82  3.000
 K1G  C3   N   C1   118.05  3.000
 K1G  C3   N   C4   120.18  3.000
 K1G  C1   N   C4   121.77  3.000
 K1G  H8   C   H7   108.02  3.000
 K1G  H8   C   H6   108.30  3.000
 K1G  H7   C   H6   107.21  3.000
 K1G  H8   C   C1   111.16  3.000
 K1G  H7   C   C1   109.63  3.000
 K1G  H6   C   C1   112.35  3.000
 K1G  H9   C1  C2   108.13  3.000
 K1G  H9   C1  C    108.09  3.000
 K1G  C2   C1  C    112.19  3.000
 K1G  H9   C1  N    105.90  3.000
 K1G  C    C1  N    111.29  3.000
 K1G  C2   C1  N    110.95  3.000
 K1G  H12  C2  H11  107.95  3.000
 K1G  H12  C2  H10  107.23  3.000
 K1G  H11  C2  H10  108.26  3.000
 K1G  H12  C2  C1   109.64  3.000
 K1G  H11  C2  C1   111.13  3.000
 K1G  H10  C2  C1   112.46  3.000
 K1G  H15  C3  H14  107.06  3.000
 K1G  H15  C3  H13  108.98  3.000
 K1G  H14  C3  H13  107.58  3.000
 K1G  H15  C3  N    111.47  3.000
 K1G  H14  C3  N    109.55  3.000
 K1G  H13  C3  N    112.01  3.000
 K1G  C8   C9  C6   103.60  3.000
 K1G  C8   C9  C4   140.89  3.000
 K1G  C6   C9  C4   115.51  3.000
 K1G  C6   N2  C5   111.76  3.000
 K1G  C8   N4  N3   107.12  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
 K1G  CONST_01  C6   N2  C5  N1     0.00   0.0  0
 K1G  CONST_02  C6   C9  C4  N1     0.00   0.0  0
 K1G  CONST_03  C8   C9  C4  N1   180.00   0.0  0
 K1G  CONST_04  C5   N2  C6  N3   180.00   0.0  0
 K1G  CONST_05  C4   C9  C6  N3   180.00   0.0  0
 K1G  CONST_06  C8   C9  C6  N3     0.00   0.0  0
 K1G  CONST_07  C9   C8  N4  N3     0.00   0.0  0
 K1G  CONST_08  N2   C5  N1  C4     0.00   0.0  0
 K1G  CONST_09  N2   C6  C9  C4     0.00   0.0  0
 K1G  CONST_10  N4   C8  C9  C4   180.00   0.0  0
 K1G  CONST_11  C9   C4  N1  C5     0.00   0.0  0
 K1G  CONST_12  C9   C6  N2  C5     0.00   0.0  0
 K1G  CONST_13  N4   C8  C9  C6     0.00   0.0  0
 K1G  CONST_14  C8   N4  N3  C6     0.00   0.0  0
 K1G  CONST_15  N2   C6  C9  C8   180.00   0.0  0
 K1G  CONST_16  N4   N3  C6  C9     0.00   0.0  0
 K1G  CONST_17  N4   N3  C6  N2   180.00   0.0  0
 K1G  CONST_18  N    C4  N1  C5   180.00   0.0  0
 K1G  CONST_19  N    C4  C9  C6   180.00   0.0  0
 K1G  CONST_20  N2   C6  N3  C7     0.00   0.0  0
 K1G  CONST_21  C9   C6  N3  C7   180.00   0.0  0
 K1G  CONST_22  C8   N4  N3  C7   180.00   0.0  0
 K1G  CONST_23  N    C4  C9  C8     0.00   0.0  0
 K1G  CONST_24  H5   C8  N4  N3   180.00   0.0  0
 K1G  CONST_25  H1   C5  N1  C4   180.00   0.0  0
 K1G  CONST_26  C1   N   C4  N1     0.00   0.0  0
 K1G  CONST_27  C3   N   C4  N1   180.00   0.0  0
 K1G  CONST_28  C9   C4  N   C1   180.00   0.0  0
 K1G  CONST_29  C9   C4  N   C3     0.00   0.0  0
 K1G  Var_01    H2   C7  N3  C6  -125.42  30.0  2
 K1G  Var_02    C2   C1  N   C4  -119.50  30.0  3
 K1G  Var_03    H13  C3  N   C4    66.97  30.0  3
 K1G  Var_04    H10  C2  C1  N    -66.22  30.0  3
 K1G  Var_05    H6   C   C1  N     66.53  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
 K1G  plan-1  N1  0.020
 K1G  plan-1  N3  0.020
 K1G  plan-1  C4  0.020
 K1G  plan-1  C5  0.020
 K1G  plan-1  C6  0.020
 K1G  plan-1  C7  0.020
 K1G  plan-1  C8  0.020
 K1G  plan-1  N   0.020
 K1G  plan-1  C9  0.020
 K1G  plan-1  N2  0.020
 K1G  plan-1  N4  0.020
 K1G  plan-1  H1  0.020
 K1G  plan-1  H5  0.020
 K1G  plan-2  C4  0.020
 K1G  plan-2  N   0.020
 K1G  plan-2  C1  0.020
 K1G  plan-2  C3  0.020

