# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 18:52:38 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(Nc3cnn(C)c3)c4ncn(C(C)C)c4n2
#
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
 8BP  8BP  N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide  ligand  56  30  .  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_8BP
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
 8BP  C5   C  CH2   0  -0.243   1.5735  -0.9539   0.1492
 8BP  C6   C  CR6   0   0.633  -0.8659  -0.6089   0.0582
 8BP  C8   C  CR6   0   0.515  -1.5884   1.5760  -0.0066
 8BP  C10  C  CR56  0   0.502  -3.0462  -0.2870  -0.0506
 8BP  N12  N  NR5   0  -0.500  -4.3880  -0.5128  -0.1113
 8BP  C13  C  CR15  0   0.090  -4.9815   0.7202  -0.1532
 8BP  C15  C  CH1   0  -0.134  -5.0551  -1.8119  -0.1098
 8BP  C17  C  CH3   0  -0.649  -5.8796  -1.9905   1.1572
 8BP  C20  C  CR15  0  -0.029   0.0549   4.9058  -0.1351
 8BP  C24  C  CH3   0  -0.504   2.0474   6.4116  -0.1364
 8BP  C28  C  CH2   0  -0.575   6.1239  -2.2233   0.5298
 8BP  C1   C  CH1   0  -0.183   2.3834  -2.2329  -0.0688
 8BP  C2   C  CH1   0   0.190   1.4985  -3.2921   0.5696
 8BP  C3   C  CH2   0  -0.307   0.0906  -2.8712   0.1782
 8BP  N4   N  NT    0  -0.529   0.2058  -1.4291   0.1178
 8BP  N7   N  N     0  -0.542  -0.5896   0.7086   0.0602
 8BP  C9   C  CR56  0  -0.086  -2.9089   1.0927  -0.0623
 8BP  N11  N  N     0  -0.524  -2.0659  -1.1834   0.0027
 8BP  N14  N  N     0  -0.456  -4.1333   1.7065  -0.1273
 8BP  C16  C  CH3   0  -0.652  -5.8840  -1.9943  -1.3729
 8BP  N18  N  NH1   0  -0.754  -1.3476   2.9006  -0.0175
 8BP  C19  C  CR5   0   0.069  -0.1162   3.5437   0.0144
 8BP  N21  N  NR5   0  -0.252   1.3768   5.1384  -0.0288
 8BP  N22  N  N     0  -0.284   2.0703   4.0324   0.1727
 8BP  C23  C  CR15  0  -0.083   1.1873   3.0462   0.2054
 8BP  F25  F  F     0  -0.364   1.8028  -4.5644   0.1173
 8BP  N26  N  NH1   0  -0.648   3.7128  -2.1660   0.4660
 8BP  C27  C  C     0   0.560   4.8384  -2.3079  -0.2644
 8BP  C29  C  CH3   0  -0.661   7.2382  -1.5227  -0.2324
 8BP  O30  O  O     0  -0.496   4.8295  -2.5065  -1.4700
 8BP  H1   H  HCH2  0   0.236   1.8224  -0.4967   1.1137
 8BP  H2   H  HCH2  0   0.259   1.7692  -0.2154  -0.6279
 8BP  H3   H  HCR5  0   0.287  -6.0544   0.8306  -0.2026
 8BP  H4   H  HCH1  0   0.269  -4.2481  -2.5461  -0.1107
 8BP  H5   H  HCH3  0   0.230  -6.6948  -1.2670   1.2099
 8BP  H6   H  HCH3  0   0.242  -6.3196  -2.9874   1.1741
 8BP  H7   H  HCH3  0   0.243  -5.2627  -1.8791   2.0487
 8BP  H8   H  HCR5  0   0.296  -0.6601   5.6954  -0.3017
 8BP  H9   H  HCH3  0   0.260   2.6406   6.6011   0.7558
 8BP  H10  H  HCH3  0   0.259   2.6978   6.4281  -1.0091
 8BP  H11  H  HCH3  0   0.258   1.3030   7.1959  -0.2372
 8BP  H12  H  HCH2  0   0.250   5.9504  -1.7292   1.4879
 8BP  H13  H  HCH2  0   0.271   6.4261  -3.2477   0.7685
 8BP  H14  H  HCH1  0   0.287   2.4592  -2.4394  -1.1378
 8BP  H15  H  HCH1  0   0.229   1.6200  -3.2897   1.6568
 8BP  H16  H  HCH2  0   0.244  -0.1812  -3.3036  -0.7911
 8BP  H17  H  HCH2  0   0.258  -0.6576  -3.1858   0.9056
 8BP  H18  H  HCH3  0   0.245  -5.2717  -1.8800  -2.2671
 8BP  H19  H  HCH3  0   0.244  -6.3179  -2.9938  -1.3862
 8BP  H20  H  HCH3  0   0.229  -6.7058  -1.2779  -1.4235
 8BP  H21  H  HNH1  0   0.415  -2.1595   3.4948  -0.0851
 8BP  H22  H  HCR5  0   0.284   1.4999   2.0295   0.3640
 8BP  H23  H  HNH1  0   0.401   3.8063  -1.9783   1.4523
 8BP  H24  H  HCH3  0   0.230   7.4768  -2.0423  -1.1588
 8BP  H25  H  HCH3  0   0.230   6.9664  -0.4967  -0.4815
 8BP  H26  H  HCH3  0   0.236   8.1436  -1.4882   0.3723

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
 8BP  C16  C15  single    1.522  0.020  1.522
 8BP  C17  C15  single    1.522  0.020  1.522
 8BP  C15  N12  single    1.460  0.020  1.460
 8BP  C13  N12  aromatic  1.369  0.020  1.369
 8BP  C13  N14  aromatic  1.301  0.020  1.301
 8BP  N12  C10  aromatic  1.362  0.020  1.362
 8BP  N14  C9   aromatic  1.371  0.020  1.371
 8BP  C10  C9   aromatic  1.386  0.020  1.386
 8BP  C10  N11  aromatic  1.329  0.020  1.329
 8BP  C9   C8   aromatic  1.407  0.020  1.407
 8BP  N11  C6   aromatic  1.332  0.020  1.332
 8BP  C8   N18  single    1.346  0.020  1.346
 8BP  C8   N7   aromatic  1.325  0.020  1.325
 8BP  N18  C19  single    1.390  0.020  1.390
 8BP  C6   N7   aromatic  1.346  0.020  1.346
 8BP  C6   N4   single    1.351  0.020  1.351
 8BP  F25  C2   single    1.384  0.020  1.384
 8BP  C19  C23  aromatic  1.408  0.020  1.408
 8BP  C19  C20  aromatic  1.381  0.020  1.381
 8BP  C3   N4   single    1.448  0.020  1.448
 8BP  C3   C2   single    1.521  0.020  1.521
 8BP  C23  N22  aromatic  1.324  0.020  1.324
 8BP  N4   C5   single    1.448  0.020  1.448
 8BP  C2   C1   single    1.521  0.020  1.521
 8BP  C20  N21  aromatic  1.346  0.020  1.346
 8BP  N22  N21  aromatic  1.321  0.020  1.321
 8BP  C5   C1   single    1.530  0.020  1.530
 8BP  N21  C24  single    1.443  0.020  1.443
 8BP  C1   N26  single    1.434  0.020  1.434
 8BP  N26  C27  single    1.349  0.020  1.349
 8BP  C27  O30  double    1.222  0.020  1.222
 8BP  C27  C28  single    1.513  0.020  1.513
 8BP  C28  C29  single    1.521  0.020  1.521
 8BP  C5   H1   single    0.970  0.020  1.090
 8BP  C5   H2   single    0.970  0.020  1.090
 8BP  C13  H3   single    0.930  0.020  1.080
 8BP  C15  H4   single    0.970  0.020  1.090
 8BP  C17  H5   single    0.970  0.020  1.090
 8BP  C17  H6   single    0.970  0.020  1.090
 8BP  C17  H7   single    0.970  0.020  1.090
 8BP  C20  H8   single    0.930  0.020  1.080
 8BP  C24  H9   single    0.970  0.020  1.090
 8BP  C24  H10  single    0.970  0.020  1.090
 8BP  C24  H11  single    0.970  0.020  1.090
 8BP  C28  H12  single    0.970  0.020  1.090
 8BP  C28  H13  single    0.970  0.020  1.090
 8BP  C1   H14  single    0.970  0.020  1.090
 8BP  C2   H15  single    0.970  0.020  1.090
 8BP  C3   H16  single    0.970  0.020  1.090
 8BP  C3   H17  single    0.970  0.020  1.090
 8BP  C16  H18  single    0.970  0.020  1.090
 8BP  C16  H19  single    0.970  0.020  1.090
 8BP  C16  H20  single    0.970  0.020  1.090
 8BP  N18  H21  single    0.860  0.020  1.020
 8BP  C23  H22  single    0.930  0.020  1.080
 8BP  N26  H23  single    0.860  0.020  1.020
 8BP  C29  H24  single    0.970  0.020  1.090
 8BP  C29  H25  single    0.970  0.020  1.090
 8BP  C29  H26  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
 8BP  H2   C5   H1   107.70  3.000
 8BP  H2   C5   N4   112.12  3.000
 8BP  H1   C5   N4   111.74  3.000
 8BP  H2   C5   C1   111.71  3.000
 8BP  H1   C5   C1   110.73  3.000
 8BP  N4   C5   C1   102.86  3.000
 8BP  N11  C6   N7   127.39  3.000
 8BP  N7   C6   N4   115.56  3.000
 8BP  N11  C6   N4   117.05  3.000
 8BP  N18  C8   C9   120.36  3.000
 8BP  N18  C8   N7   120.65  3.000
 8BP  C9   C8   N7   118.99  3.000
 8BP  N11  C10  C9   126.75  3.000
 8BP  N11  C10  N12  128.05  3.000
 8BP  C9   C10  N12  105.20  3.000
 8BP  C15  N12  C13  127.09  3.000
 8BP  C13  N12  C10  106.21  3.000
 8BP  C15  N12  C10  126.69  3.000
 8BP  H3   C13  N14  124.84  3.000
 8BP  H3   C13  N12  121.62  3.000
 8BP  N14  C13  N12  113.54  3.000
 8BP  H4   C15  C16  108.76  3.000
 8BP  H4   C15  C17  108.81  3.000
 8BP  C16  C15  C17  112.44  3.000
 8BP  H4   C15  N12  105.11  3.000
 8BP  C17  C15  N12  110.65  3.000
 8BP  C16  C15  N12  110.77  3.000
 8BP  H7   C17  H6   108.01  3.000
 8BP  H7   C17  H5   108.40  3.000
 8BP  H6   C17  H5   107.70  3.000
 8BP  H7   C17  C15  111.25  3.000
 8BP  H6   C17  C15  109.82  3.000
 8BP  H5   C17  C15  111.53  3.000
 8BP  H8   C20  N21  122.46  3.000
 8BP  H8   C20  C19  131.07  3.000
 8BP  N21  C20  C19  106.47  3.000
 8BP  H11  C24  H10  108.92  3.000
 8BP  H11  C24  H9   108.91  3.000
 8BP  H10  C24  H9   109.21  3.000
 8BP  H11  C24  N21  109.00  3.000
 8BP  H10  C24  N21  110.54  3.000
 8BP  H9   C24  N21  110.23  3.000
 8BP  H13  C28  H12  106.03  3.000
 8BP  H13  C28  C29  109.76  3.000
 8BP  H12  C28  C29  110.34  3.000
 8BP  H13  C28  C27  107.26  3.000
 8BP  H12  C28  C27  110.54  3.000
 8BP  C29  C28  C27  112.65  3.000
 8BP  H14  C1   N26  108.04  3.000
 8BP  H14  C1   C2   108.65  3.000
 8BP  N26  C1   C2   114.54  3.000
 8BP  H14  C1   C5   109.55  3.000
 8BP  N26  C1   C5   113.49  3.000
 8BP  C2   C1   C5   102.38  3.000
 8BP  H15  C2   F25  107.59  3.000
 8BP  H15  C2   C3   110.98  3.000
 8BP  F25  C2   C3   111.96  3.000
 8BP  H15  C2   C1   110.55  3.000
 8BP  C3   C2   C1   103.77  3.000
 8BP  F25  C2   C1   112.03  3.000
 8BP  H17  C3   H16  107.83  3.000
 8BP  H17  C3   N4   111.71  3.000
 8BP  H16  C3   N4   112.08  3.000
 8BP  H17  C3   C2   112.57  3.000
 8BP  H16  C3   C2   110.37  3.000
 8BP  N4   C3   C2   102.29  3.000
 8BP  C3   N4   C6   122.92  3.000
 8BP  C3   N4   C5   113.64  3.000
 8BP  C6   N4   C5   123.43  3.000
 8BP  C8   N7   C6   119.09  3.000
 8BP  N14  C9   C10  110.95  3.000
 8BP  C10  C9   C8   115.74  3.000
 8BP  N14  C9   C8   133.31  3.000
 8BP  C10  N11  C6   112.04  3.000
 8BP  C9   N14  C13  104.11  3.000
 8BP  H20  C16  H19  107.56  3.000
 8BP  H20  C16  H18  108.43  3.000
 8BP  H19  C16  H18  108.05  3.000
 8BP  H20  C16  C15  111.72  3.000
 8BP  H19  C16  C15  109.69  3.000
 8BP  H18  C16  C15  111.25  3.000
 8BP  H21  N18  C19  116.25  3.000
 8BP  H21  N18  C8   115.87  3.000
 8BP  C19  N18  C8   127.85  3.000
 8BP  C23  C19  N18  131.29  3.000
 8BP  C23  C19  C20  104.38  3.000
 8BP  N18  C19  C20  124.32  3.000
 8BP  N22  N21  C24  120.40  3.000
 8BP  C24  N21  C20  127.07  3.000
 8BP  N22  N21  C20  112.51  3.000
 8BP  C23  N22  N21  106.10  3.000
 8BP  H22  C23  N22  120.93  3.000
 8BP  H22  C23  C19  128.54  3.000
 8BP  N22  C23  C19  110.54  3.000
 8BP  H23  N26  C27  118.14  3.000
 8BP  H23  N26  C1   117.34  3.000
 8BP  C27  N26  C1   124.50  3.000
 8BP  O30  C27  N26  123.04  3.000
 8BP  O30  C27  C28  122.21  3.000
 8BP  N26  C27  C28  114.75  3.000
 8BP  H26  C29  H25  107.72  3.000
 8BP  H26  C29  H24  107.78  3.000
 8BP  H25  C29  H24  108.02  3.000
 8BP  H26  C29  C28  110.20  3.000
 8BP  H25  C29  C28  111.42  3.000
 8BP  H24  C29  C28  111.54  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
 8BP  CONST_01  N12  C10  N11  C6    180.00   0.0  0
 8BP  CONST_02  C9   C10  N11  C6      0.00   0.0  0
 8BP  CONST_03  C9   C8   N7   C6      0.00   0.0  0
 8BP  CONST_04  C13  N14  C9   C8    180.00   0.0  0
 8BP  CONST_05  N12  C10  C9   C8    180.00   0.0  0
 8BP  CONST_06  N11  C10  C9   C8      0.00   0.0  0
 8BP  CONST_07  N11  C6   N7   C8      0.00   0.0  0
 8BP  CONST_08  N14  C13  N12  C10     0.00   0.0  0
 8BP  CONST_09  C13  N14  C9   C10     0.00   0.0  0
 8BP  CONST_10  N7   C8   C9   C10     0.00   0.0  0
 8BP  CONST_11  N7   C6   N11  C10     0.00   0.0  0
 8BP  CONST_12  C9   N14  C13  N12     0.00   0.0  0
 8BP  CONST_13  N14  C9   C10  N12     0.00   0.0  0
 8BP  CONST_14  C9   C10  N12  C13     0.00   0.0  0
 8BP  CONST_15  N11  C10  N12  C13   180.00   0.0  0
 8BP  CONST_16  N22  C23  C19  C20     0.00   0.0  0
 8BP  CONST_17  C23  N22  N21  C20     0.00   0.0  0
 8BP  CONST_18  N14  C9   C8   N7    180.00   0.0  0
 8BP  CONST_19  N14  C9   C10  N11   180.00   0.0  0
 8BP  CONST_20  N21  N22  C23  C19     0.00   0.0  0
 8BP  CONST_21  N22  N21  C20  C19     0.00   0.0  0
 8BP  CONST_22  C23  C19  C20  N21     0.00   0.0  0
 8BP  CONST_23  N4   C6   N7   C8    180.00   0.0  0
 8BP  CONST_24  N4   C6   N11  C10   180.00   0.0  0
 8BP  CONST_25  N18  C8   N7   C6    180.00   0.0  0
 8BP  CONST_26  N18  C8   C9   C10   180.00   0.0  0
 8BP  CONST_27  N14  C13  N12  C15   180.00   0.0  0
 8BP  CONST_28  C9   C10  N12  C15   180.00   0.0  0
 8BP  CONST_29  N11  C10  N12  C15     0.00   0.0  0
 8BP  CONST_30  C19  C20  N21  C24   180.00   0.0  0
 8BP  CONST_31  C23  N22  N21  C24   180.00   0.0  0
 8BP  CONST_32  N18  C8   C9   N14     0.00   0.0  0
 8BP  CONST_33  N22  C23  C19  N18   180.00   0.0  0
 8BP  CONST_34  N21  C20  C19  N18   180.00   0.0  0
 8BP  CONST_35  H3   C13  N12  C10   180.00   0.0  0
 8BP  CONST_36  H22  C23  C19  C20   180.00   0.0  0
 8BP  CONST_37  H8   C20  N21  N22   180.00   0.0  0
 8BP  CONST_38  C1   N26  C27  C28   180.00   0.0  0
 8BP  CONST_39  O30  C27  N26  C1      0.00   0.0  0
 8BP  CONST_40  H23  N26  C27  C28     0.00   0.0  0
 8BP  Var_01    N11  C6   N4   C5    178.43  30.0  2
 8BP  Var_02    C2   C3   N4   C5     12.34  30.0  1
 8BP  Var_03    C1   C5   N4   C6   -169.10  30.0  1
 8BP  Var_04    C23  C19  N18  C8     -7.62  30.0  2
 8BP  Var_05    C19  N18  C8   N7      1.06  30.0  2
 8BP  Var_06    C16  C15  N12  C10  -120.60  30.0  2
 8BP  Var_07    H9   C24  N21  C20   124.27  30.0  2
 8BP  Var_08    H18  C16  C15  N12    56.63  30.0  3
 8BP  Var_09    H5   C17  C15  N12    64.27  30.0  3
 8BP  Var_10    C29  C28  C27  N26  -143.39  30.0  3
 8BP  Var_11    H24  C29  C28  C27   -60.06  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 8BP  chir_01  C1  C2   C5  N26  negativ
 8BP  chir_02  C2  F25  C3  C1   positiv

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
 8BP  plan-1  C20  0.020
 8BP  plan-1  C24  0.020
 8BP  plan-1  N18  0.020
 8BP  plan-1  C19  0.020
 8BP  plan-1  N21  0.020
 8BP  plan-1  N22  0.020
 8BP  plan-1  C23  0.020
 8BP  plan-1  H8   0.020
 8BP  plan-1  H22  0.020
 8BP  plan-2  C6   0.020
 8BP  plan-2  C8   0.020
 8BP  plan-2  C10  0.020
 8BP  plan-2  N12  0.020
 8BP  plan-2  C13  0.020
 8BP  plan-2  C15  0.020
 8BP  plan-2  N4   0.020
 8BP  plan-2  N7   0.020
 8BP  plan-2  C9   0.020
 8BP  plan-2  N11  0.020
 8BP  plan-2  N14  0.020
 8BP  plan-2  N18  0.020
 8BP  plan-2  H3   0.020
 8BP  plan-3  C28  0.020
 8BP  plan-3  C1   0.020
 8BP  plan-3  N26  0.020
 8BP  plan-3  C27  0.020
 8BP  plan-3  O30  0.020
 8BP  plan-3  H23  0.020

