# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 03:18:14 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 1-tert-butyl-3-(2,5-dimethylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(C)c(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c1
#
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
 K10  K10  1-tert-butyl-3-(2,5-dimethylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine  ligand  46  23  .  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_K10
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
 K10  N1    N  NH2   0  -0.824   0.6242  -3.1368   1.1011
 K10  C1    C  CR6   0   0.438  -0.4561  -2.5905   0.5313
 K10  N2    N  N     0  -0.480  -1.2971  -3.4078  -0.1039
 K10  C2    C  CR16  0   0.052  -2.3853  -2.8907  -0.6739
 K10  N3    N  N     0  -0.463  -2.7806  -1.6370  -0.6992
 K10  C3    C  CR56  0   0.592  -1.9288  -0.8167  -0.0701
 K10  C4    C  CR56  0  -0.269  -0.7376  -1.2052   0.5546
 K10  C5    C  CR5   0   0.308  -0.1820   0.0038   1.0506
 K10  N4    N  N     0  -0.261  -0.9780   1.0010   0.7587
 K10  N5    N  NR5   0  -0.369  -2.0349   0.5178   0.0851
 K10  C6    C  CT    0   0.059  -3.0965   1.4111  -0.4197
 K10  C7    C  CH3   0  -0.646  -2.8022   2.8413   0.0194
 K10  C8    C  CH3   0  -0.647  -3.1141   1.3413  -1.9477
 K10  C9    C  CH3   0  -0.648  -4.4425   0.9692   0.1561
 K10  C10   C  CH2   0  -0.659   1.1288   0.2560   1.7314
 K10  C11   C  CR6   0   0.138   2.2108   0.6002   0.7303
 K10  C12   C  CR16  0  -0.338   2.9002  -0.4282   0.0959
 K10  C13   C  CR6   0   0.100   3.8770  -0.1894  -0.8660
 K10  C14   C  CR16  0  -0.305   4.1560   1.1342  -1.1875
 K10  C15   C  CR16  0  -0.281   3.4785   2.1697  -0.5604
 K10  C16   C  CR6   0   0.028   2.4993   1.9309   0.4005
 K10  C17   C  CH3   0  -0.758   1.7828   3.0833   1.0459
 K10  C18   C  CH3   0  -0.723   4.6192  -1.3237  -1.5114
 K10  HN11  H  HNH2  0   0.405   0.7019  -4.1401   1.1272
 K10  HN12  H  HNH2  0   0.411   1.1981  -2.6237   1.7455
 K10  H2    H  HCR6  0   0.252  -3.0294  -3.6059  -1.1753
 K10  H71   H  HCH3  0   0.241  -1.8545   3.2062  -0.3745
 K10  H72   H  HCH3  0   0.236  -3.5970   3.4824  -0.3627
 K10  H73   H  HCH3  0   0.237  -2.7816   2.9414   1.1039
 K10  H81   H  HCH3  0   0.245  -3.3438   0.3374  -2.3033
 K10  H82   H  HCH3  0   0.234  -3.8764   2.0182  -2.3355
 K10  H83   H  HCH3  0   0.236  -2.1511   1.6430  -2.3627
 K10  H91   H  HCH3  0   0.234  -4.4375   1.0199   1.2458
 K10  H92   H  HCH3  0   0.234  -5.2271   1.6334  -0.2084
 K10  H93   H  HCH3  0   0.247  -4.6956  -0.0466  -0.1424
 K10  H101  H  HCH2  0   0.273   1.4282  -0.6157   2.3150
 K10  H102  H  HCH2  0   0.285   1.0007   1.0624   2.4538
 K10  H12   H  HCR6  0   0.224   2.6647  -1.4564   0.3509
 K10  H14   H  HCR6  0   0.243   4.9081   1.3607  -1.9345
 K10  H15   H  HCR6  0   0.243   3.7151   3.1928  -0.8288
 K10  H171  H  HCH3  0   0.257   0.7055   3.0240   0.8882
 K10  H172  H  HCH3  0   0.243   1.9459   3.1084   2.1255
 K10  H173  H  HCH3  0   0.248   2.1309   4.0329   0.6420
 K10  H181  H  HCH3  0   0.247   5.4944  -1.6072  -0.9229
 K10  H182  H  HCH3  0   0.241   3.9941  -2.2116  -1.6052
 K10  H183  H  HCH3  0   0.242   4.9735  -1.0540  -2.5059

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
 K10  N1   C1    single    1.338  0.020  1.338
 K10  N1   HN11  single    0.860  0.020  1.020
 K10  N1   HN12  single    0.860  0.020  1.020
 K10  C1   N2    aromatic  1.334  0.020  1.334
 K10  C1   C4    aromatic  1.414  0.020  1.414
 K10  N2   C2    aromatic  1.333  0.020  1.333
 K10  C2   N3    aromatic  1.315  0.020  1.315
 K10  C2   H2    single    0.930  0.020  1.080
 K10  N3   C3    aromatic  1.339  0.020  1.339
 K10  C3   C4    aromatic  1.400  0.020  1.400
 K10  C3   N5    aromatic  1.348  0.020  1.348
 K10  C4   C5    aromatic  1.420  0.020  1.420
 K10  C5   N4    aromatic  1.309  0.020  1.309
 K10  C5   C10   single    1.498  0.020  1.498
 K10  N4   N5    aromatic  1.343  0.020  1.343
 K10  N5   C6    single    1.476  0.020  1.476
 K10  C6   C7    single    1.525  0.020  1.525
 K10  C6   C8    single    1.530  0.020  1.530
 K10  C6   C9    single    1.529  0.020  1.529
 K10  C7   H71   single    0.970  0.020  1.090
 K10  C7   H72   single    0.970  0.020  1.090
 K10  C7   H73   single    0.970  0.020  1.090
 K10  C8   H81   single    0.970  0.020  1.090
 K10  C8   H82   single    0.970  0.020  1.090
 K10  C8   H83   single    0.970  0.020  1.090
 K10  C9   H91   single    0.970  0.020  1.090
 K10  C9   H92   single    0.970  0.020  1.090
 K10  C9   H93   single    0.970  0.020  1.090
 K10  C10  C11   single    1.514  0.020  1.514
 K10  C10  H101  single    0.970  0.020  1.090
 K10  C10  H102  single    0.970  0.020  1.090
 K10  C11  C12   aromatic  1.391  0.020  1.391
 K10  C11  C16   aromatic  1.401  0.020  1.401
 K10  C12  C13   aromatic  1.392  0.020  1.392
 K10  C12  H12   single    0.930  0.020  1.080
 K10  C13  C14   aromatic  1.390  0.020  1.390
 K10  C13  C18   single    1.501  0.020  1.501
 K10  C14  C15   aromatic  1.387  0.020  1.387
 K10  C14  H14   single    0.930  0.020  1.080
 K10  C15  C16   aromatic  1.393  0.020  1.393
 K10  C15  H15   single    0.930  0.020  1.080
 K10  C16  C17   single    1.503  0.020  1.503
 K10  C17  H171  single    0.970  0.020  1.090
 K10  C17  H172  single    0.970  0.020  1.090
 K10  C17  H173  single    0.970  0.020  1.090
 K10  C18  H181  single    0.970  0.020  1.090
 K10  C18  H182  single    0.970  0.020  1.090
 K10  C18  H183  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
 K10  HN12  N1   HN11  116.66  3.000
 K10  HN12  N1   C1    121.75  3.000
 K10  HN11  N1   C1    118.70  3.000
 K10  C4    C1   N2    118.86  3.000
 K10  C4    C1   N1    123.63  3.000
 K10  N2    C1   N1    117.50  3.000
 K10  C2    N2   C1    118.74  3.000
 K10  H2    C2   N3    116.17  3.000
 K10  H2    C2   N2    115.24  3.000
 K10  N3    C2   N2    128.58  3.000
 K10  C3    N3   C2    112.56  3.000
 K10  N5    C3   C4    106.88  3.000
 K10  N5    C3   N3    127.62  3.000
 K10  C4    C3   N3    125.50  3.000
 K10  C5    C4   C3    104.63  3.000
 K10  C5    C4   C1    139.65  3.000
 K10  C3    C4   C1    115.72  3.000
 K10  C10   C5   N4    120.34  3.000
 K10  C10   C5   C4    130.11  3.000
 K10  N4    C5   C4    109.44  3.000
 K10  N5    N4   C5    108.44  3.000
 K10  C6    N5   N4    121.30  3.000
 K10  C6    N5   C3    128.05  3.000
 K10  N4    N5   C3    110.61  3.000
 K10  C9    C6   C8    110.66  3.000
 K10  C9    C6   C7    109.42  3.000
 K10  C8    C6   C7    109.43  3.000
 K10  C9    C6   N5    109.22  3.000
 K10  C8    C6   N5    108.79  3.000
 K10  C7    C6   N5    109.29  3.000
 K10  H73   C7   H72   107.98  3.000
 K10  H73   C7   H71   108.23  3.000
 K10  H72   C7   H71   108.09  3.000
 K10  H73   C7   C6    112.12  3.000
 K10  H72   C7   C6    108.05  3.000
 K10  H71   C7   C6    112.21  3.000
 K10  H83   C8   H82   108.06  3.000
 K10  H83   C8   H81   108.46  3.000
 K10  H82   C8   H81   107.96  3.000
 K10  H83   C8   C6    110.93  3.000
 K10  H82   C8   C6    109.56  3.000
 K10  H81   C8   C6    111.75  3.000
 K10  H93   C9   H92   108.03  3.000
 K10  H93   C9   H91   108.56  3.000
 K10  H92   C9   H91   107.99  3.000
 K10  H93   C9   C6    111.78  3.000
 K10  H92   C9   C6    109.35  3.000
 K10  H91   C9   C6    111.02  3.000
 K10  H102  C10  H101  105.59  3.000
 K10  H102  C10  C11   110.74  3.000
 K10  H101  C10  C11   109.84  3.000
 K10  H102  C10  C5    108.83  3.000
 K10  H101  C10  C5    110.40  3.000
 K10  C11   C10  C5    111.29  3.000
 K10  C16   C11  C12   119.53  3.000
 K10  C16   C11  C10   121.26  3.000
 K10  C12   C11  C10   119.19  3.000
 K10  H12   C12  C13   118.51  3.000
 K10  H12   C12  C11   119.06  3.000
 K10  C13   C12  C11   122.42  3.000
 K10  C18   C13  C14   121.37  3.000
 K10  C18   C13  C12   120.97  3.000
 K10  C14   C13  C12   117.65  3.000
 K10  H14   C14  C15   119.63  3.000
 K10  H14   C14  C13   119.83  3.000
 K10  C15   C14  C13   120.54  3.000
 K10  H15   C15  C16   119.10  3.000
 K10  H15   C15  C14   119.08  3.000
 K10  C16   C15  C14   121.82  3.000
 K10  C17   C16  C15   120.01  3.000
 K10  C17   C16  C11   121.95  3.000
 K10  C15   C16  C11   118.04  3.000
 K10  H173  C17  H172  107.39  3.000
 K10  H173  C17  H171  108.03  3.000
 K10  H172  C17  H171  106.96  3.000
 K10  H173  C17  C16   110.92  3.000
 K10  H172  C17  C16   111.78  3.000
 K10  H171  C17  C16   111.55  3.000
 K10  H183  C18  H182  108.04  3.000
 K10  H183  C18  H181  107.19  3.000
 K10  H182  C18  H181  107.13  3.000
 K10  H183  C18  C13   111.48  3.000
 K10  H182  C18  C13   111.65  3.000
 K10  H181  C18  C13   111.13  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
 K10  CONST_01  N3    C2   N2   C1     0.00   0.0  0
 K10  CONST_02  N3    C3   C4   C1     0.00   0.0  0
 K10  CONST_03  N5    C3   C4   C1   180.00   0.0  0
 K10  CONST_04  N4    C5   C4   C1   180.00   0.0  0
 K10  CONST_05  C3    C4   C1   N2     0.00   0.0  0
 K10  CONST_06  C5    C4   C1   N2   180.00   0.0  0
 K10  CONST_07  C3    N3   C2   N2     0.00   0.0  0
 K10  CONST_08  C4    C1   N2   C2     0.00   0.0  0
 K10  CONST_09  C4    C3   N3   C2     0.00   0.0  0
 K10  CONST_10  N5    C3   N3   C2   180.00   0.0  0
 K10  CONST_11  C5    C4   C3   N3   180.00   0.0  0
 K10  CONST_12  N4    N5   C3   N3   180.00   0.0  0
 K10  CONST_13  N4    C5   C4   C3     0.00   0.0  0
 K10  CONST_14  C5    N4   N5   C3     0.00   0.0  0
 K10  CONST_15  N4    N5   C3   C4     0.00   0.0  0
 K10  CONST_16  N5    N4   C5   C4     0.00   0.0  0
 K10  CONST_17  N5    C3   C4   C5     0.00   0.0  0
 K10  CONST_18  C14   C13  C12  C11    0.00   0.0  0
 K10  CONST_19  C14   C15  C16  C11    0.00   0.0  0
 K10  CONST_20  C15   C16  C11  C12    0.00   0.0  0
 K10  CONST_21  C15   C14  C13  C12    0.00   0.0  0
 K10  CONST_22  C16   C11  C12  C13    0.00   0.0  0
 K10  CONST_23  C16   C15  C14  C13    0.00   0.0  0
 K10  CONST_24  C2    N2   C1   N1   180.00   0.0  0
 K10  CONST_25  C3    C4   C1   N1   180.00   0.0  0
 K10  CONST_26  C5    C4   C1   N1     0.00   0.0  0
 K10  CONST_27  C10   C5   C4   C1     0.00   0.0  0
 K10  CONST_28  C6    N5   C3   N3     0.00   0.0  0
 K10  CONST_29  C10   C5   C4   C3   180.00   0.0  0
 K10  CONST_30  C6    N5   C3   C4   180.00   0.0  0
 K10  CONST_31  C6    N5   N4   C5   180.00   0.0  0
 K10  CONST_32  C10   C5   N4   N5   180.00   0.0  0
 K10  CONST_33  C13   C12  C11  C10  180.00   0.0  0
 K10  CONST_34  C15   C16  C11  C10  180.00   0.0  0
 K10  CONST_35  C18   C13  C12  C11  180.00   0.0  0
 K10  CONST_36  C17   C16  C11  C12  180.00   0.0  0
 K10  CONST_37  C17   C16  C15  C14  180.00   0.0  0
 K10  CONST_38  C18   C13  C14  C15  180.00   0.0  0
 K10  CONST_39  H2    C2   N2   C1   180.00   0.0  0
 K10  CONST_40  H15   C15  C16  C11  180.00   0.0  0
 K10  CONST_41  H14   C14  C13  C12  180.00   0.0  0
 K10  CONST_42  H12   C12  C13  C14  180.00   0.0  0
 K10  CONST_43  HN11  N1   C1   N2     0.00   0.0  0
 K10  CONST_44  HN12  N1   C1   N2   180.00   0.0  0
 K10  Var_01    C11   C10  C5   C4    90.67  30.0  2
 K10  Var_02    C12   C11  C10  C5   -84.69  30.0  2
 K10  Var_03    C7    C6   N5   C3   179.26  30.0  2
 K10  Var_04    H171  C17  C16  C11  -58.25  30.0  2
 K10  Var_05    H181  C18  C13  C12  -87.14  30.0  2
 K10  Var_06    H71   C7   C6   N5    60.97  30.0  3
 K10  Var_07    H81   C8   C6   N5    61.94  30.0  3
 K10  Var_08    H91   C9   C6   N5    60.44  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
 K10  plan-1  C10   0.020
 K10  plan-1  C11   0.020
 K10  plan-1  C12   0.020
 K10  plan-1  C13   0.020
 K10  plan-1  C14   0.020
 K10  plan-1  C15   0.020
 K10  plan-1  C16   0.020
 K10  plan-1  C17   0.020
 K10  plan-1  C18   0.020
 K10  plan-1  H12   0.020
 K10  plan-1  H14   0.020
 K10  plan-1  H15   0.020
 K10  plan-2  N1    0.020
 K10  plan-2  C1    0.020
 K10  plan-2  N2    0.020
 K10  plan-2  C2    0.020
 K10  plan-2  N3    0.020
 K10  plan-2  C3    0.020
 K10  plan-2  C4    0.020
 K10  plan-2  C5    0.020
 K10  plan-2  N4    0.020
 K10  plan-2  N5    0.020
 K10  plan-2  C6    0.020
 K10  plan-2  C10   0.020
 K10  plan-2  H2    0.020
 K10  plan-3  N1    0.020
 K10  plan-3  C1    0.020
 K10  plan-3  HN11  0.020
 K10  plan-3  HN12  0.020

