# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 11:19:38 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 3-(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(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
 AB3  AB3  3-(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol  ligand  38  21  .  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_AB3
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
 AB3  C20   C  CH3   0  -0.647   2.1943   3.1377   0.3094
 AB3  C14   C  CT    0   0.061   2.7938   1.7465   0.1376
 AB3  C19   C  CH3   0  -0.649   3.5788   1.6830  -1.1731
 AB3  C21   C  CH3   0  -0.649   3.7018   1.4344   1.3273
 AB3  N11   N  NR5   0  -0.373   1.7051   0.7477   0.0911
 AB3  N15   N  N     0  -0.268   0.4236   1.1091   0.2282
 AB3  C7    C  CR56  0   0.590   1.8118  -0.5897  -0.0618
 AB3  N3    N  N     0  -0.465   2.9313  -1.3061  -0.2223
 AB3  C6    C  CR16  0   0.049   2.6906  -2.5903  -0.3723
 AB3  N5    N  N     0  -0.478   1.5157  -3.2166  -0.4099
 AB3  C2    C  CR6   0   0.434   0.3998  -2.4996  -0.2619
 AB3  N1    N  NH2   0  -0.817  -0.7662  -3.1420  -0.3417
 AB3  C4    C  CR56  0  -0.260   0.5127  -1.1073  -0.0310
 AB3  C13   C  CR5   0   0.266  -0.3175   0.0284   0.1657
 AB3  C18   C  CR6   0   0.058  -1.7755   0.1222   0.3034
 AB3  C28   C  CR16  0  -0.429  -2.4626   1.1524  -0.3358
 AB3  C27   C  CR16  0  -0.371  -2.4752  -0.7871   1.0949
 AB3  C30   C  CR16  0  -0.225  -3.8528  -0.6658   1.2243
 AB3  C26   C  CR16  0  -0.343  -4.5420   0.3498   0.5844
 AB3  C29   C  CR6   0   0.380  -3.8416   1.2678  -0.1976
 AB3  O33   O  OH1   0  -0.630  -4.5480   2.2426  -0.8002
 AB3  H201  H  HCH3  0   0.239   1.5250   3.4031  -0.5080
 AB3  H202  H  HCH3  0   0.238   1.6466   3.2333   1.2461
 AB3  H203  H  HCH3  0   0.238   3.0124   3.8578   0.3230
 AB3  H191  H  HCH3  0   0.235   4.3606   2.4432  -1.1681
 AB3  H192  H  HCH3  0   0.247   4.0548   0.7130  -1.3083
 AB3  H193  H  HCH3  0   0.236   2.9282   1.8717  -2.0281
 AB3  H211  H  HCH3  0   0.236   3.1395   1.4553   2.2620
 AB3  H212  H  HCH3  0   0.246   4.1734   0.4580   1.2286
 AB3  H213  H  HCH3  0   0.236   4.4915   2.1837   1.3920
 AB3  H6    H  HCR6  0   0.253   3.5595  -3.2291  -0.4927
 AB3  HN11  H  HNH2  0   0.415  -1.6434  -2.6518  -0.3576
 AB3  HN12  H  HNH2  0   0.405  -0.7721  -4.1197  -0.5791
 AB3  H28   H  HCR6  0   0.268  -1.9168   1.8589  -0.9513
 AB3  H27   H  HCR6  0   0.270  -1.9502  -1.5648   1.6350
 AB3  H30   H  HCR6  0   0.264  -4.3969  -1.3685   1.8416
 AB3  H26   H  HCR6  0   0.267  -5.6161   0.4390   0.6883
 AB3  H33   H  HOH1  0   0.476  -3.9671   2.8132  -1.3159

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
 AB3  C20  C14   single    1.525  0.020  1.525
 AB3  C20  H201  single    0.970  0.020  1.090
 AB3  C20  H202  single    0.970  0.020  1.090
 AB3  C20  H203  single    0.970  0.020  1.090
 AB3  C14  C19   single    1.529  0.020  1.529
 AB3  C14  C21   single    1.529  0.020  1.529
 AB3  C14  N11   single    1.478  0.020  1.478
 AB3  C19  H191  single    0.970  0.020  1.090
 AB3  C19  H192  single    0.970  0.020  1.090
 AB3  C19  H193  single    0.970  0.020  1.090
 AB3  C21  H211  single    0.970  0.020  1.090
 AB3  C21  H212  single    0.970  0.020  1.090
 AB3  C21  H213  single    0.970  0.020  1.090
 AB3  N11  N15   aromatic  1.339  0.020  1.339
 AB3  N11  C7    aromatic  1.350  0.020  1.350
 AB3  N15  C13   aromatic  1.312  0.020  1.312
 AB3  C7   N3    aromatic  1.339  0.020  1.339
 AB3  C7   C4    aromatic  1.399  0.020  1.399
 AB3  N3   C6    aromatic  1.315  0.020  1.315
 AB3  C6   N5    aromatic  1.332  0.020  1.332
 AB3  C6   H6    single    0.930  0.020  1.080
 AB3  N5   C2    aromatic  1.335  0.020  1.335
 AB3  C2   N1    single    1.334  0.020  1.334
 AB3  C2   C4    aromatic  1.416  0.020  1.416
 AB3  N1   HN11  single    0.860  0.020  1.020
 AB3  N1   HN12  single    0.860  0.020  1.020
 AB3  C4   C13   aromatic  1.420  0.020  1.420
 AB3  C13  C18   single    1.467  0.020  1.467
 AB3  C18  C28   aromatic  1.394  0.020  1.394
 AB3  C18  C27   aromatic  1.394  0.020  1.394
 AB3  C28  C29   aromatic  1.391  0.020  1.391
 AB3  C28  H28   single    0.930  0.020  1.080
 AB3  C27  C30   aromatic  1.389  0.020  1.389
 AB3  C27  H27   single    0.930  0.020  1.080
 AB3  C30  C26   aromatic  1.384  0.020  1.384
 AB3  C30  H30   single    0.930  0.020  1.080
 AB3  C26  C29   aromatic  1.395  0.020  1.395
 AB3  C26  H26   single    0.930  0.020  1.080
 AB3  C29  O33   single    1.346  0.020  1.346
 AB3  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
 AB3  H203  C20  H202  107.98  3.000
 AB3  H203  C20  H201  108.03  3.000
 AB3  H202  C20  H201  108.35  3.000
 AB3  H203  C20  C14   108.01  3.000
 AB3  H202  C20  C14   112.01  3.000
 AB3  H201  C20  C14   112.30  3.000
 AB3  N11   C14  C21   108.90  3.000
 AB3  N11   C14  C19   108.84  3.000
 AB3  C21   C14  C19   110.71  3.000
 AB3  N11   C14  C20   109.30  3.000
 AB3  C21   C14  C20   109.40  3.000
 AB3  C19   C14  C20   109.65  3.000
 AB3  H193  C19  H192  108.52  3.000
 AB3  H193  C19  H191  108.10  3.000
 AB3  H192  C19  H191  107.95  3.000
 AB3  H193  C19  C14   111.01  3.000
 AB3  H192  C19  C14   111.58  3.000
 AB3  H191  C19  C14   109.58  3.000
 AB3  H213  C21  H212  107.93  3.000
 AB3  H213  C21  H211  108.01  3.000
 AB3  H212  C21  H211  108.55  3.000
 AB3  H213  C21  C14   109.63  3.000
 AB3  H212  C21  C14   111.70  3.000
 AB3  H211  C21  C14   110.90  3.000
 AB3  C7    N11  N15   110.77  3.000
 AB3  C7    N11  C14   127.92  3.000
 AB3  N15   N11  C14   121.30  3.000
 AB3  C13   N15  N11   108.27  3.000
 AB3  C4    C7   N3    125.54  3.000
 AB3  C4    C7   N11   106.89  3.000
 AB3  N3    C7   N11   127.56  3.000
 AB3  C6    N3   C7    112.53  3.000
 AB3  H6    C6   N5    115.24  3.000
 AB3  H6    C6   N3    116.16  3.000
 AB3  N5    C6   N3    128.60  3.000
 AB3  C2    N5   C6    118.80  3.000
 AB3  C4    C2   N1    123.58  3.000
 AB3  C4    C2   N5    118.67  3.000
 AB3  N1    C2   N5    117.75  3.000
 AB3  HN12  N1   HN11  117.72  3.000
 AB3  HN12  N1   C2    119.16  3.000
 AB3  HN11  N1   C2    121.95  3.000
 AB3  C13   C4   C2    139.66  3.000
 AB3  C13   C4   C7    104.48  3.000
 AB3  C2    C4   C7    115.74  3.000
 AB3  C18   C13  C4    130.15  3.000
 AB3  C18   C13  N15   120.27  3.000
 AB3  C4    C13  N15   109.57  3.000
 AB3  C27   C18  C28   119.68  3.000
 AB3  C27   C18  C13   120.69  3.000
 AB3  C28   C18  C13   119.61  3.000
 AB3  H28   C28  C29   120.09  3.000
 AB3  H28   C28  C18   119.59  3.000
 AB3  C29   C28  C18   120.31  3.000
 AB3  H27   C27  C30   119.82  3.000
 AB3  H27   C27  C18   120.56  3.000
 AB3  C30   C27  C18   119.59  3.000
 AB3  H30   C30  C26   119.33  3.000
 AB3  H30   C30  C27   119.68  3.000
 AB3  C26   C30  C27   120.99  3.000
 AB3  H26   C26  C29   119.85  3.000
 AB3  H26   C26  C30   120.66  3.000
 AB3  C29   C26  C30   119.48  3.000
 AB3  O33   C29  C26   117.65  3.000
 AB3  O33   C29  C28   122.41  3.000
 AB3  C26   C29  C28   119.94  3.000
 AB3  H33   O33  C29   110.60  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
 AB3  CONST_01  C4    C13  N15  N11    0.00   0.0  0
 AB3  CONST_02  C18   C13  N15  N11  180.00   0.0  0
 AB3  CONST_03  C6    N3   C7   N11  180.00   0.0  0
 AB3  CONST_04  C2    C4   C7   N11  180.00   0.0  0
 AB3  CONST_05  C13   C4   C7   N11    0.00   0.0  0
 AB3  CONST_06  N3    C7   N11  N15  180.00   0.0  0
 AB3  CONST_07  C4    C7   N11  N15    0.00   0.0  0
 AB3  CONST_08  C7    C4   C13  N15    0.00   0.0  0
 AB3  CONST_09  C2    C4   C13  N15  180.00   0.0  0
 AB3  CONST_12  C13   N15  N11  C7     0.00   0.0  0
 AB3  CONST_13  N5    C6   N3   C7     0.00   0.0  0
 AB3  CONST_14  N5    C2   C4   C7     0.00   0.0  0
 AB3  CONST_15  C18   C13  C4   C7   180.00   0.0  0
 AB3  CONST_16  C2    C4   C7   N3     0.00   0.0  0
 AB3  CONST_17  C13   C4   C7   N3   180.00   0.0  0
 AB3  CONST_18  C2    N5   C6   N3     0.00   0.0  0
 AB3  CONST_19  C4    C7   N3   C6     0.00   0.0  0
 AB3  CONST_20  C4    C2   N5   C6     0.00   0.0  0
 AB3  CONST_21  C13   C4   C2   N5   180.00   0.0  0
 AB3  CONST_22  C18   C13  C4   C2     0.00   0.0  0
 AB3  CONST_25  C29   C28  C18  C13  180.00   0.0  0
 AB3  CONST_26  C30   C27  C18  C13  180.00   0.0  0
 AB3  CONST_27  C26   C29  C28  C18    0.00   0.0  0
 AB3  CONST_28  C26   C30  C27  C18    0.00   0.0  0
 AB3  CONST_29  C30   C27  C18  C28    0.00   0.0  0
 AB3  CONST_30  C30   C26  C29  C28    0.00   0.0  0
 AB3  CONST_31  C29   C28  C18  C27    0.00   0.0  0
 AB3  CONST_32  C29   C26  C30  C27    0.00   0.0  0
 AB3  CONST_33  C13   N15  N11  C14  180.00   0.0  0
 AB3  CONST_34  N3    C7   N11  C14    0.00   0.0  0
 AB3  CONST_35  C4    C7   N11  C14  180.00   0.0  0
 AB3  CONST_36  N1    C2   C4   C7   180.00   0.0  0
 AB3  CONST_37  N1    C2   N5   C6   180.00   0.0  0
 AB3  CONST_38  C13   C4   C2   N1     0.00   0.0  0
 AB3  CONST_39  O33   C29  C28  C18  180.00   0.0  0
 AB3  CONST_40  O33   C29  C26  C30  180.00   0.0  0
 AB3  CONST_41  H6    C6   N3   C7   180.00   0.0  0
 AB3  CONST_42  H28   C28  C18  C13    0.00   0.0  0
 AB3  CONST_43  H27   C27  C18  C13    0.00   0.0  0
 AB3  CONST_44  H30   C30  C27  C18  180.00   0.0  0
 AB3  CONST_45  H26   C26  C29  C28  180.00   0.0  0
 AB3  CONST_46  HN11  N1   C2   N5   180.00   0.0  0
 AB3  CONST_47  HN12  N1   C2   N5     0.00   0.0  0
 AB3  Var_01    N15   N11  C14  C20   -1.77  30.0  2
 AB3  Var_02    H201  C20  C14  N11  -59.98  30.0  3
 AB3  Var_03    H191  C19  C14  N11  177.73  30.0  3
 AB3  Var_04    H211  C21  C14  N11  -59.00  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
 AB3  plan-1  C13   0.020
 AB3  plan-1  C18   0.020
 AB3  plan-1  C28   0.020
 AB3  plan-1  C27   0.020
 AB3  plan-1  C30   0.020
 AB3  plan-1  C26   0.020
 AB3  plan-1  C29   0.020
 AB3  plan-1  O33   0.020
 AB3  plan-1  H28   0.020
 AB3  plan-1  H27   0.020
 AB3  plan-1  H30   0.020
 AB3  plan-1  H26   0.020
 AB3  plan-2  C14   0.020
 AB3  plan-2  N11   0.020
 AB3  plan-2  N15   0.020
 AB3  plan-2  C7    0.020
 AB3  plan-2  N3    0.020
 AB3  plan-2  C6    0.020
 AB3  plan-2  N5    0.020
 AB3  plan-2  C2    0.020
 AB3  plan-2  N1    0.020
 AB3  plan-2  C4    0.020
 AB3  plan-2  C13   0.020
 AB3  plan-2  C18   0.020
 AB3  plan-2  H6    0.020
 AB3  plan-3  C2    0.020
 AB3  plan-3  N1    0.020
 AB3  plan-3  HN11  0.020
 AB3  plan-3  HN12  0.020

