# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 13:18:18 2022
#   Inital geometry file: a 73 line input string
#   Ligand name: ~{N}-methyl-3-phenyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1ncnc2c([nH]nc12)c3ccccc3
#
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
 I82  I82  "~{N}-methyl-3-phenyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine"
  ligand  28  17  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_I82
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
 I82  C10  C  CR16  0  -0.259  23.4396  -23.4170  12.1387
 I82  C01  C  CH3   0  -0.515  13.9025  -26.5665  10.8310
 I82  C03  C  CR6   0   0.519  16.2186  -25.8743  11.1615
 I82  C04  C  CR56  0   0.098  17.2439  -24.8778  11.1448
 I82  C05  C  CR56  0   0.034  18.5418  -25.2809  11.5053
 I82  C06  C  CR5   0   0.349  19.3088  -24.1164  11.4055
 I82  C07  C  CR6   0   0.069  20.7198  -23.8616  11.6613
 I82  C08  C  CR16  0  -0.321  21.6375  -24.9126  11.5795
 I82  C09  C  CR16  0  -0.236  22.9842  -24.6892  11.8178
 I82  C11  C  CR16  0  -0.239  22.5339  -22.3680  12.2267
 I82  C12  C  CR16  0  -0.303  21.1850  -22.5866  11.9953
 I82  C16  C  CR16  0   0.021  17.8370  -27.3612  11.8446
 I82  N13  N  NR15  0  -0.485  18.4266  -23.1731  11.0084
 I82  N14  N  N     0  -0.270  17.1854  -23.5863  10.8395
 I82  N15  N  N     0  -0.451  18.8576  -26.5500  11.8692
 I82  N17  N  N     0  -0.491  16.5542  -27.1028  11.5146
 I82  H1   H  HCR6  0   0.259  24.4921  -23.2442  12.3211
 I82  H2   H  HCH3  0   0.254  12.9791  -26.0682  10.5518
 I82  H3   H  HCH3  0   0.241  14.0956  -27.3659  10.1147
 I82  H4   H  HCH3  0   0.241  13.7705  -27.0162  11.8152
 I82  H5   H  HCR6  0   0.258  21.2949  -25.9065  11.3255
 I82  H6   H  HCR6  0   0.259  23.6821  -25.5134  11.7472
 I82  H7   H  HCR6  0   0.260  22.8759  -21.3745  12.4858
 I82  H8   H  HCR6  0   0.254  20.4961  -21.7566  12.0943
 I82  H9   H  HCR6  0   0.241  18.0307  -28.3915  12.1266
 I82  H10  H  HNH1  0   0.411  14.7444  -24.6425  10.5645
 I82  H11  H  HNR5  0   0.434  18.6407  -22.2069  10.8040
 I82  N02  N  NH1   0  -0.634  14.9619  -25.5874  10.8338

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
 I82  N02  C03  single    1.330  0.020  1.330
 I82  N02  C01  single    1.443  0.020  1.443
 I82  N14  N13  aromatic  1.319  0.020  1.319
 I82  N14  C04  aromatic  1.328  0.020  1.328
 I82  N13  C06  aromatic  1.351  0.020  1.351
 I82  C04  C03  aromatic  1.430  0.020  1.430
 I82  C04  C05  aromatic  1.406  0.020  1.406
 I82  C03  N17  aromatic  1.322  0.020  1.322
 I82  C06  C05  aromatic  1.398  0.020  1.398
 I82  C06  C07  single    1.457  0.020  1.457
 I82  C08  C07  aromatic  1.398  0.020  1.398
 I82  C08  C09  aromatic  1.386  0.020  1.386
 I82  C05  N15  aromatic  1.357  0.020  1.357
 I82  N17  C16  aromatic  1.350  0.020  1.350
 I82  C07  C12  aromatic  1.398  0.020  1.398
 I82  C09  C10  aromatic  1.389  0.020  1.389
 I82  C16  N15  aromatic  1.304  0.020  1.304
 I82  C12  C11  aromatic  1.386  0.020  1.386
 I82  C10  C11  aromatic  1.389  0.020  1.389
 I82  C10  H1   single    0.930  0.020  1.080
 I82  C01  H2   single    0.970  0.020  1.090
 I82  C01  H3   single    0.970  0.020  1.090
 I82  C01  H4   single    0.970  0.020  1.090
 I82  C08  H5   single    0.930  0.020  1.080
 I82  C09  H6   single    0.930  0.020  1.080
 I82  C11  H7   single    0.930  0.020  1.080
 I82  C12  H8   single    0.930  0.020  1.080
 I82  C16  H9   single    0.930  0.020  1.080
 I82  N02  H10  single    0.860  0.020  1.020
 I82  N13  H11  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
 I82  H1   C10  C11  120.20  3.000
 I82  H1   C10  C09  120.27  3.000
 I82  C11  C10  C09  119.52  3.000
 I82  H4   C01  H3   108.18  3.000
 I82  H4   C01  H2   108.57  3.000
 I82  H3   C01  H2   108.55  3.000
 I82  H4   C01  N02  111.54  3.000
 I82  H3   C01  N02  111.64  3.000
 I82  H2   C01  N02  108.27  3.000
 I82  N17  C03  N02  120.42  3.000
 I82  N17  C03  C04  117.96  3.000
 I82  N02  C03  C04  121.62  3.000
 I82  N14  C04  C05  112.23  3.000
 I82  C05  C04  C03  117.33  3.000
 I82  N14  C04  C03  130.44  3.000
 I82  N15  C05  C06  132.09  3.000
 I82  N15  C05  C04  123.47  3.000
 I82  C06  C05  C04  104.43  3.000
 I82  N13  C06  C07  124.19  3.000
 I82  C07  C06  C05  131.66  3.000
 I82  N13  C06  C05  104.15  3.000
 I82  C12  C07  C08  118.78  3.000
 I82  C12  C07  C06  121.60  3.000
 I82  C08  C07  C06  119.62  3.000
 I82  H5   C08  C09  119.76  3.000
 I82  H5   C08  C07  119.79  3.000
 I82  C09  C08  C07  120.45  3.000
 I82  H6   C09  C08  119.52  3.000
 I82  H6   C09  C10  120.08  3.000
 I82  C08  C09  C10  120.40  3.000
 I82  H7   C11  C12  119.50  3.000
 I82  H7   C11  C10  120.17  3.000
 I82  C12  C11  C10  120.33  3.000
 I82  H8   C12  C11  118.87  3.000
 I82  H8   C12  C07  120.61  3.000
 I82  C11  C12  C07  120.51  3.000
 I82  H9   C16  N17  114.51  3.000
 I82  H9   C16  N15  116.49  3.000
 I82  N17  C16  N15  129.01  3.000
 I82  H11  N13  N14  118.23  3.000
 I82  H11  N13  C06  126.06  3.000
 I82  N14  N13  C06  115.67  3.000
 I82  N13  N14  C04  103.52  3.000
 I82  C16  N15  C05  113.24  3.000
 I82  C16  N17  C03  119.00  3.000
 I82  H10  N02  C03  118.21  3.000
 I82  H10  N02  C01  118.56  3.000
 I82  C03  N02  C01  123.23  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
 I82  CONST_01  C07  C08  C09  C10    0.00   0.0  0
 I82  CONST_02  C07  C12  C11  C10    0.00   0.0  0
 I82  CONST_03  N13  N14  C04  C03  180.00   0.0  0
 I82  CONST_04  C06  C05  C04  C03  180.00   0.0  0
 I82  CONST_05  N15  C05  C04  C03    0.00   0.0  0
 I82  CONST_06  N15  C16  N17  C03    0.00   0.0  0
 I82  CONST_07  C06  N13  N14  C04    0.00   0.0  0
 I82  CONST_08  C16  N17  C03  C04    0.00   0.0  0
 I82  CONST_09  N13  C06  C05  C04    0.00   0.0  0
 I82  CONST_10  C07  C06  C05  C04  180.00   0.0  0
 I82  CONST_11  C16  N15  C05  C04    0.00   0.0  0
 I82  CONST_12  N13  N14  C04  C05    0.00   0.0  0
 I82  CONST_13  N17  C03  C04  C05    0.00   0.0  0
 I82  CONST_14  N14  N13  C06  C05    0.00   0.0  0
 I82  CONST_17  N17  C16  N15  C05    0.00   0.0  0
 I82  CONST_18  N14  C04  C05  C06    0.00   0.0  0
 I82  CONST_19  C16  N15  C05  C06  180.00   0.0  0
 I82  CONST_20  C09  C08  C07  C06  180.00   0.0  0
 I82  CONST_21  C11  C12  C07  C06  180.00   0.0  0
 I82  CONST_22  N14  N13  C06  C07  180.00   0.0  0
 I82  CONST_23  N15  C05  C06  C07    0.00   0.0  0
 I82  CONST_25  C11  C12  C07  C08    0.00   0.0  0
 I82  CONST_26  C11  C10  C09  C08    0.00   0.0  0
 I82  CONST_27  C12  C07  C08  C09    0.00   0.0  0
 I82  CONST_28  C12  C11  C10  C09    0.00   0.0  0
 I82  CONST_30  N15  C05  C06  N13  180.00   0.0  0
 I82  CONST_31  N17  C03  C04  N14  180.00   0.0  0
 I82  CONST_32  N15  C05  C04  N14  180.00   0.0  0
 I82  CONST_33  N02  C03  C04  C05  180.00   0.0  0
 I82  CONST_34  N02  C03  N17  C16  180.00   0.0  0
 I82  CONST_35  N14  C04  C03  N02    0.00   0.0  0
 I82  CONST_36  H5   C08  C09  C10  180.00   0.0  0
 I82  CONST_37  H8   C12  C11  C10  180.00   0.0  0
 I82  CONST_38  H9   C16  N17  C03  180.00   0.0  0
 I82  CONST_39  H11  N13  N14  C04  180.00   0.0  0
 I82  CONST_40  H11  N13  C06  C05  180.00   0.0  0
 I82  CONST_41  H9   C16  N15  C05  180.00   0.0  0
 I82  CONST_42  H5   C08  C07  C06    0.00   0.0  0
 I82  CONST_43  H8   C12  C07  C06    0.00   0.0  0
 I82  CONST_44  H11  N13  C06  C07    0.00   0.0  0
 I82  CONST_45  H6   C09  C08  C07  180.00   0.0  0
 I82  CONST_46  H7   C11  C12  C07  180.00   0.0  0
 I82  CONST_47  H8   C12  C07  C08  180.00   0.0  0
 I82  CONST_48  H1   C10  C09  C08  180.00   0.0  0
 I82  CONST_49  H7   C11  C10  C09  180.00   0.0  0
 I82  CONST_50  H6   C09  C10  C11  180.00   0.0  0
 I82  CONST_51  H5   C08  C07  C12  180.00   0.0  0
 I82  CONST_52  H1   C10  C11  C12  180.00   0.0  0
 I82  CONST_53  C04  C03  N02  C01  180.00   0.0  0
 I82  CONST_54  N17  C03  N02  C01    0.00   0.0  0
 I82  CONST_55  H10  N02  C03  C04    0.00   0.0  0
 I82  CONST_56  H10  N02  C03  N17  180.00   0.0  0
 I82  Var_01    H2   C01  N02  C03  178.62  30.0  3
 I82  Var_02    H3   C01  N02  C03  -61.95  30.0  3
 I82  Var_03    H4   C01  N02  C03   59.22  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
 I82  plan-1  C10  0.020
 I82  plan-1  C06  0.020
 I82  plan-1  C07  0.020
 I82  plan-1  C08  0.020
 I82  plan-1  C09  0.020
 I82  plan-1  C11  0.020
 I82  plan-1  C12  0.020
 I82  plan-1  H1   0.020
 I82  plan-1  H5   0.020
 I82  plan-1  H6   0.020
 I82  plan-1  H7   0.020
 I82  plan-1  H8   0.020
 I82  plan-2  C03  0.020
 I82  plan-2  C04  0.020
 I82  plan-2  C05  0.020
 I82  plan-2  C06  0.020
 I82  plan-2  C07  0.020
 I82  plan-2  C16  0.020
 I82  plan-2  N13  0.020
 I82  plan-2  N14  0.020
 I82  plan-2  N15  0.020
 I82  plan-2  N17  0.020
 I82  plan-2  H9   0.020
 I82  plan-2  H11  0.020
 I82  plan-2  N02  0.020
 I82  plan-3  C01  0.020
 I82  plan-3  C03  0.020
 I82  plan-3  H10  0.020
 I82  plan-3  N02  0.020

