# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 15:36:19 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-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(Nc3cn(C)nc3OC)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
 8AM  8AM  N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide  ligand  60  32  .  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_8AM
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
 8AM  C5   C  CH2   0  -0.247   1.6317  -1.3184   0.1722
 8AM  C6   C  CR6   0   0.633  -0.8222  -1.0727   0.0872
 8AM  C8   C  CR6   0   0.516  -1.6362   1.0805   0.0331
 8AM  C10  C  CR56  0   0.501  -3.0130  -0.8411  -0.0488
 8AM  N12  N  NR5   0  -0.500  -4.3431  -1.1231  -0.1306
 8AM  C13  C  CR15  0   0.089  -4.9879   0.0842  -0.1713
 8AM  C15  C  CH1   0  -0.134  -4.9558  -2.4486  -0.1424
 8AM  C17  C  CH3   0  -0.648  -5.7765  -2.6700   1.1205
 8AM  C20  C  CR15  0   0.046   1.0569   2.6254   0.3863
 8AM  C1   C  CH1   0  -0.158   2.4854  -2.5597  -0.1008
 8AM  C2   C  CH1   0   0.171   1.6643  -3.6604   0.5455
 8AM  C3   C  CH2   0  -0.303   0.2297  -3.2918   0.1971
 8AM  N4   N  NT    0  -0.528   0.2831  -1.8464   0.1516
 8AM  N7   N  N     0  -0.546  -0.6026   0.2549   0.1077
 8AM  C9   C  CR56  0  -0.086  -2.9344   0.5432  -0.0488
 8AM  N11  N  N     0  -0.526  -1.9962  -1.6965   0.0120
 8AM  N14  N  N     0  -0.455  -4.1825   1.1053  -0.1262
 8AM  C16  C  CH3   0  -0.652  -5.7729  -2.6526  -1.4100
 8AM  N18  N  NH1   0  -0.746  -1.4391   2.4108   0.0422
 8AM  C19  C  CR5   0   0.011  -0.2203   3.0733   0.1207
 8AM  N21  N  NR5   0  -0.293   1.8590   3.7067   0.3569
 8AM  N22  N  N     0  -0.317   1.1945   4.8326   0.0862
 8AM  C23  C  CR5   0   0.452  -0.0568   4.4633  -0.0588
 8AM  O24  O  O2    0  -0.480  -1.0653   5.2927  -0.3362
 8AM  C25  C  CH3   0  -0.419  -0.7451   6.6706  -0.4480
 8AM  F27  F  F     0  -0.363   2.0019  -4.9156   0.0701
 8AM  N28  N  NH1   0  -0.654   3.8307  -2.4803   0.3946
 8AM  C29  C  C     0   0.558   4.8395  -1.9205  -0.3078
 8AM  C30  C  CH2   0  -0.580   6.1628  -1.8658   0.4274
 8AM  C31  C  CH3   0  -0.658   7.2601  -1.1604  -0.3483
 8AM  O32  O  O     0  -0.492   4.6906  -1.5014  -1.4447
 8AM  H1   H  HCH2  0   0.235   1.8875  -0.8859   1.1458
 8AM  H2   H  HCH2  0   0.256   1.7829  -0.5516  -0.5869
 8AM  H3   H  HCR5  0   0.287  -6.0636   0.1512  -0.2356
 8AM  H4   H  HCH1  0   0.268  -4.1199  -3.1497  -0.1468
 8AM  H5   H  HCH3  0   0.230  -6.6158  -1.9750   1.1775
 8AM  H6   H  HCH3  0   0.242  -6.1819  -3.6816   1.1266
 8AM  H7   H  HCH3  0   0.243  -5.1656  -2.5451   2.0144
 8AM  H9   H  HCH3  0   0.254   3.7894   4.0336  -0.3843
 8AM  H10  H  HCH3  0   0.256   3.5562   4.4334   1.3285
 8AM  H11  H  HCH3  0   0.255   3.6259   2.7437   0.8158
 8AM  H12  H  HCH1  0   0.281   2.5155  -2.7417  -1.1779
 8AM  H13  H  HCH1  0   0.233   1.8117  -3.6676   1.6299
 8AM  H14  H  HCH2  0   0.245  -0.0497  -3.7255  -0.7695
 8AM  H15  H  HCH2  0   0.258  -0.4835  -3.6477   0.9410
 8AM  H16  H  HCH3  0   0.245  -5.1616  -2.5108  -2.3010
 8AM  H17  H  HCH3  0   0.244  -6.1721  -3.6663  -1.4312
 8AM  H18  H  HCH3  0   0.229  -6.6182  -1.9643  -1.4591
 8AM  H19  H  HNH1  0   0.414  -2.2643   2.9876  -0.0151
 8AM  H20  H  HCH3  0   0.249  -1.6736   7.1838  -0.6841
 8AM  H21  H  HCH3  0   0.228  -0.3430   7.0670   0.4865
 8AM  H22  H  HCH3  0   0.228  -0.0216   6.8520  -1.2451
 8AM  H23  H  HNH1  0   0.402   3.9940  -2.7235   1.3599
 8AM  H24  H  HCH2  0   0.264   6.0012  -1.3719   1.3899
 8AM  H25  H  HCH2  0   0.269   6.4649  -2.8885   0.6713
 8AM  H26  H  HCH3  0   0.234   8.1745  -1.1326   0.2434
 8AM  H27  H  HCH3  0   0.228   7.4869  -1.6714  -1.2831
 8AM  H28  H  HCH3  0   0.228   6.9883  -0.1324  -0.5853
 8AM  H8   H  HCR5  0   0.306   1.4295   1.6388   0.5915
 8AM  C26  C  CH3   0  -0.503   3.2870   3.7372   0.5360

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
 8AM  C16  C15  single    1.522  0.020  1.522
 8AM  C17  C15  single    1.522  0.020  1.522
 8AM  C13  N12  aromatic  1.369  0.020  1.369
 8AM  C13  N14  aromatic  1.301  0.020  1.301
 8AM  C15  N12  single    1.460  0.020  1.460
 8AM  N12  C10  aromatic  1.362  0.020  1.362
 8AM  N14  C9   aromatic  1.371  0.020  1.371
 8AM  C10  C9   aromatic  1.387  0.020  1.387
 8AM  C10  N11  aromatic  1.330  0.020  1.330
 8AM  C9   C8   aromatic  1.407  0.020  1.407
 8AM  C25  O24  single    1.419  0.020  1.419
 8AM  O24  C23  single    1.335  0.020  1.335
 8AM  N11  C6   aromatic  1.332  0.020  1.332
 8AM  C8   N18  single    1.345  0.020  1.345
 8AM  C8   N7   aromatic  1.325  0.020  1.325
 8AM  N18  C19  single    1.389  0.020  1.389
 8AM  C6   N7   aromatic  1.346  0.020  1.346
 8AM  C6   N4   single    1.351  0.020  1.351
 8AM  F27  C2   single    1.384  0.020  1.384
 8AM  C23  C19  aromatic  1.411  0.020  1.411
 8AM  C23  N22  aromatic  1.313  0.020  1.313
 8AM  C19  C20  aromatic  1.379  0.020  1.379
 8AM  C3   N4   single    1.447  0.020  1.447
 8AM  C3   C2   single    1.522  0.020  1.522
 8AM  N4   C5   single    1.448  0.020  1.448
 8AM  N22  N21  aromatic  1.335  0.020  1.335
 8AM  C2   C1   single    1.518  0.020  1.518
 8AM  C20  N21  aromatic  1.347  0.020  1.347
 8AM  C5   C1   single    1.531  0.020  1.531
 8AM  N21  C26  single    1.440  0.020  1.440
 8AM  C1   N28  single    1.436  0.020  1.436
 8AM  N28  C29  single    1.351  0.020  1.351
 8AM  C29  O32  double    1.221  0.020  1.221
 8AM  C29  C30  single    1.515  0.020  1.515
 8AM  C30  C31  single    1.518  0.020  1.518
 8AM  C5   H1   single    0.970  0.020  1.090
 8AM  C5   H2   single    0.970  0.020  1.090
 8AM  C13  H3   single    0.930  0.020  1.080
 8AM  C15  H4   single    0.970  0.020  1.090
 8AM  C17  H5   single    0.970  0.020  1.090
 8AM  C17  H6   single    0.970  0.020  1.090
 8AM  C17  H7   single    0.970  0.020  1.090
 8AM  C20  H8   single    0.930  0.020  1.080
 8AM  C26  H9   single    0.970  0.020  1.090
 8AM  C26  H10  single    0.970  0.020  1.090
 8AM  C26  H11  single    0.970  0.020  1.090
 8AM  C1   H12  single    0.970  0.020  1.090
 8AM  C2   H13  single    0.970  0.020  1.090
 8AM  C3   H14  single    0.970  0.020  1.090
 8AM  C3   H15  single    0.970  0.020  1.090
 8AM  C16  H16  single    0.970  0.020  1.090
 8AM  C16  H17  single    0.970  0.020  1.090
 8AM  C16  H18  single    0.970  0.020  1.090
 8AM  N18  H19  single    0.860  0.020  1.020
 8AM  C25  H20  single    0.970  0.020  1.090
 8AM  C25  H21  single    0.970  0.020  1.090
 8AM  C25  H22  single    0.970  0.020  1.090
 8AM  N28  H23  single    0.860  0.020  1.020
 8AM  C30  H24  single    0.970  0.020  1.090
 8AM  C30  H25  single    0.970  0.020  1.090
 8AM  C31  H26  single    0.970  0.020  1.090
 8AM  C31  H27  single    0.970  0.020  1.090
 8AM  C31  H28  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
 8AM  H2   C5   H1   107.99  3.000
 8AM  H2   C5   N4   112.08  3.000
 8AM  H1   C5   N4   111.96  3.000
 8AM  H2   C5   C1   111.65  3.000
 8AM  H1   C5   C1   110.39  3.000
 8AM  N4   C5   C1   102.77  3.000
 8AM  N11  C6   N7   127.36  3.000
 8AM  N7   C6   N4   115.52  3.000
 8AM  N11  C6   N4   117.12  3.000
 8AM  N18  C8   C9   120.88  3.000
 8AM  N18  C8   N7   120.11  3.000
 8AM  C9   C8   N7   119.01  3.000
 8AM  N11  C10  C9   126.78  3.000
 8AM  N11  C10  N12  128.03  3.000
 8AM  C9   C10  N12  105.19  3.000
 8AM  C15  N12  C13  127.05  3.000
 8AM  C15  N12  C10  126.73  3.000
 8AM  C13  N12  C10  106.21  3.000
 8AM  H3   C13  N14  124.75  3.000
 8AM  H3   C13  N12  121.71  3.000
 8AM  N14  C13  N12  113.54  3.000
 8AM  H4   C15  C16  108.77  3.000
 8AM  H4   C15  C17  108.84  3.000
 8AM  C16  C15  C17  112.46  3.000
 8AM  H4   C15  N12  105.18  3.000
 8AM  C17  C15  N12  110.58  3.000
 8AM  C16  C15  N12  110.71  3.000
 8AM  H7   C17  H6   108.08  3.000
 8AM  H7   C17  H5   108.38  3.000
 8AM  H6   C17  H5   107.75  3.000
 8AM  H7   C17  C15  111.20  3.000
 8AM  H6   C17  C15  109.89  3.000
 8AM  H5   C17  C15  111.43  3.000
 8AM  H8   C20  N21  122.34  3.000
 8AM  H8   C20  C19  131.00  3.000
 8AM  N21  C20  C19  106.66  3.000
 8AM  H12  C1   N28  108.87  3.000
 8AM  H12  C1   C2   108.29  3.000
 8AM  N28  C1   C2   113.59  3.000
 8AM  H12  C1   C5   109.03  3.000
 8AM  N28  C1   C5   114.59  3.000
 8AM  C2   C1   C5   102.14  3.000
 8AM  H13  C2   F27  107.55  3.000
 8AM  H13  C2   C3   110.82  3.000
 8AM  F27  C2   C3   111.78  3.000
 8AM  H13  C2   C1   110.72  3.000
 8AM  C3   C2   C1   103.70  3.000
 8AM  F27  C2   C1   112.30  3.000
 8AM  H15  C3   H14  107.81  3.000
 8AM  H15  C3   N4   111.81  3.000
 8AM  H14  C3   N4   112.15  3.000
 8AM  H15  C3   C2   112.42  3.000
 8AM  H14  C3   C2   110.28  3.000
 8AM  N4   C3   C2   102.38  3.000
 8AM  C3   N4   C6   122.92  3.000
 8AM  C3   N4   C5   113.45  3.000
 8AM  C6   N4   C5   123.63  3.000
 8AM  C8   N7   C6   119.11  3.000
 8AM  N14  C9   C10  110.96  3.000
 8AM  C10  C9   C8   115.69  3.000
 8AM  N14  C9   C8   133.35  3.000
 8AM  C10  N11  C6   112.05  3.000
 8AM  C9   N14  C13  104.10  3.000
 8AM  H18  C16  H17  107.59  3.000
 8AM  H18  C16  H16  108.40  3.000
 8AM  H17  C16  H16  108.10  3.000
 8AM  H18  C16  C15  111.64  3.000
 8AM  H17  C16  C15  109.73  3.000
 8AM  H16  C16  C15  111.24  3.000
 8AM  H19  N18  C19  116.63  3.000
 8AM  H19  N18  C8   116.45  3.000
 8AM  C19  N18  C8   126.92  3.000
 8AM  C23  C19  N18  124.35  3.000
 8AM  C23  C19  C20  103.71  3.000
 8AM  N18  C19  C20  131.94  3.000
 8AM  N22  N21  C26  120.07  3.000
 8AM  C26  N21  C20  127.24  3.000
 8AM  N22  N21  C20  112.65  3.000
 8AM  C23  N22  N21  105.04  3.000
 8AM  O24  C23  N22  124.63  3.000
 8AM  N22  C23  C19  111.94  3.000
 8AM  O24  C23  C19  123.43  3.000
 8AM  C25  O24  C23  116.70  3.000
 8AM  H22  C25  H21  108.70  3.000
 8AM  H22  C25  H20  109.22  3.000
 8AM  H21  C25  H20  109.22  3.000
 8AM  H22  C25  O24  111.62  3.000
 8AM  H21  C25  O24  111.60  3.000
 8AM  H20  C25  O24  106.43  3.000
 8AM  H23  N28  C29  118.47  3.000
 8AM  H23  N28  C1   117.94  3.000
 8AM  C29  N28  C1   122.91  3.000
 8AM  O32  C29  C30  123.11  3.000
 8AM  C30  C29  N28  114.52  3.000
 8AM  O32  C29  N28  122.37  3.000
 8AM  H25  C30  H24  105.47  3.000
 8AM  H25  C30  C31  110.41  3.000
 8AM  H24  C30  C31  110.28  3.000
 8AM  H25  C30  C29  108.41  3.000
 8AM  H24  C30  C29  108.33  3.000
 8AM  C31  C30  C29  113.60  3.000
 8AM  H28  C31  H27  107.93  3.000
 8AM  H28  C31  H26  107.66  3.000
 8AM  H27  C31  H26  107.66  3.000
 8AM  H28  C31  C30  111.68  3.000
 8AM  H27  C31  C30  111.79  3.000
 8AM  H26  C31  C30  109.95  3.000
 8AM  H11  C26  H10  108.67  3.000
 8AM  H11  C26  H9   108.81  3.000
 8AM  H10  C26  H9   109.08  3.000
 8AM  H11  C26  N21  108.79  3.000
 8AM  H10  C26  N21  110.45  3.000
 8AM  H9   C26  N21  110.99  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
 8AM  CONST_01  N12  C10  N11  C6    180.00   0.0  0
 8AM  CONST_02  C9   C10  N11  C6      0.00   0.0  0
 8AM  CONST_03  C9   C8   N7   C6      0.00   0.0  0
 8AM  CONST_04  C13  N14  C9   C8    180.00   0.0  0
 8AM  CONST_05  N12  C10  C9   C8    180.00   0.0  0
 8AM  CONST_06  N11  C10  C9   C8      0.00   0.0  0
 8AM  CONST_07  N11  C6   N7   C8      0.00   0.0  0
 8AM  CONST_08  N14  C13  N12  C10     0.00   0.0  0
 8AM  CONST_09  C13  N14  C9   C10     0.00   0.0  0
 8AM  CONST_10  N7   C8   C9   C10     0.00   0.0  0
 8AM  CONST_11  N7   C6   N11  C10     0.00   0.0  0
 8AM  CONST_12  C9   N14  C13  N12     0.00   0.0  0
 8AM  CONST_13  N14  C9   C10  N12     0.00   0.0  0
 8AM  CONST_14  C9   C10  N12  C13     0.00   0.0  0
 8AM  CONST_15  N11  C10  N12  C13   180.00   0.0  0
 8AM  CONST_16  N22  C23  C19  C20     0.00   0.0  0
 8AM  CONST_17  C23  N22  N21  C20     0.00   0.0  0
 8AM  CONST_18  N14  C9   C8   N7    180.00   0.0  0
 8AM  CONST_19  N14  C9   C10  N11   180.00   0.0  0
 8AM  CONST_20  N21  N22  C23  C19     0.00   0.0  0
 8AM  CONST_21  N22  N21  C20  C19     0.00   0.0  0
 8AM  CONST_22  C23  C19  C20  N21     0.00   0.0  0
 8AM  CONST_23  N4   C6   N7   C8    180.00   0.0  0
 8AM  CONST_24  N4   C6   N11  C10   180.00   0.0  0
 8AM  CONST_25  N18  C8   N7   C6    180.00   0.0  0
 8AM  CONST_26  N18  C8   C9   C10   180.00   0.0  0
 8AM  CONST_27  N14  C13  N12  C15   180.00   0.0  0
 8AM  CONST_28  C9   C10  N12  C15   180.00   0.0  0
 8AM  CONST_29  N11  C10  N12  C15     0.00   0.0  0
 8AM  CONST_30  O24  C23  C19  C20   180.00   0.0  0
 8AM  CONST_31  C23  N22  N21  C26   180.00   0.0  0
 8AM  CONST_32  C19  C20  N21  C26   180.00   0.0  0
 8AM  CONST_33  N18  C8   C9   N14     0.00   0.0  0
 8AM  CONST_34  N22  C23  C19  N18   180.00   0.0  0
 8AM  CONST_35  N21  C20  C19  N18   180.00   0.0  0
 8AM  CONST_36  O24  C23  N22  N21   180.00   0.0  0
 8AM  CONST_37  H3   C13  N12  C10   180.00   0.0  0
 8AM  CONST_38  H8   C20  N21  N22   180.00   0.0  0
 8AM  CONST_39  O32  C29  N28  C1      0.00   0.0  0
 8AM  CONST_40  C30  C29  N28  C1    180.00   0.0  0
 8AM  CONST_41  H23  N28  C29  C30     0.00   0.0  0
 8AM  Var_01    N11  C6   N4   C5    176.92  30.0  2
 8AM  Var_02    C2   C3   N4   C5     11.49  30.0  1
 8AM  Var_03    C1   C5   N4   C6   -166.54  30.0  1
 8AM  Var_04    C23  C19  N18  C8    170.83  30.0  2
 8AM  Var_05    C19  N18  C8   N7      0.19  30.0  2
 8AM  Var_06    C16  C15  N12  C10  -121.40  30.0  2
 8AM  Var_07    H9   C26  N21  C20   113.36  30.0  2
 8AM  Var_08    H16  C16  C15  N12    56.98  30.0  3
 8AM  Var_09    H5   C17  C15  N12    63.83  30.0  3
 8AM  Var_10    H20  C25  O24  C23   179.40  30.0  3
 8AM  Var_11    C31  C30  C29  N28  -176.60  30.0  3
 8AM  Var_12    H26  C31  C30  C29   178.55  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
 8AM  chir_01  C1  C2   C5  N28  negativ
 8AM  chir_02  C2  F27  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
 8AM  plan-1  C20  0.020
 8AM  plan-1  N18  0.020
 8AM  plan-1  C19  0.020
 8AM  plan-1  N21  0.020
 8AM  plan-1  N22  0.020
 8AM  plan-1  C23  0.020
 8AM  plan-1  O24  0.020
 8AM  plan-1  H8   0.020
 8AM  plan-1  C26  0.020
 8AM  plan-2  C6   0.020
 8AM  plan-2  C8   0.020
 8AM  plan-2  C10  0.020
 8AM  plan-2  N12  0.020
 8AM  plan-2  C13  0.020
 8AM  plan-2  C15  0.020
 8AM  plan-2  N4   0.020
 8AM  plan-2  N7   0.020
 8AM  plan-2  C9   0.020
 8AM  plan-2  N11  0.020
 8AM  plan-2  N14  0.020
 8AM  plan-2  N18  0.020
 8AM  plan-2  H3   0.020
 8AM  plan-3  C1   0.020
 8AM  plan-3  N28  0.020
 8AM  plan-3  C29  0.020
 8AM  plan-3  C30  0.020
 8AM  plan-3  O32  0.020
 8AM  plan-3  H23  0.020

