# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 13:30:30 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 2-(2,6-difluorophenoxy)-N-(2-fluorophenyl)-9-(1-methylethyl)-9H-purin-8-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1c(Nc2ccccc2F)nc3cnc(Oc4c(F)cccc4F)nc13
#
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
 LIE  LIE  2-(2,6-difluorophenoxy)-N-(2-fluorophenyl)-9-(1-methylethyl)-9H-purin-8-amine  ligand  45  29  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LIE
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
 LIE  C5    C  CR6   0   0.557   2.1143   0.3146   0.0309
 LIE  C6    C  CR56  0   0.518  -0.0628   0.5843   0.0036
 LIE  C7    C  CH1   0  -0.151  -1.5904   2.5896  -0.0698
 LIE  C10   C  CR5   0   0.751  -2.1897   0.0861  -0.0206
 LIE  N12   N  NH1   0  -0.816  -3.5212   0.3136  -0.0594
 LIE  C13   C  CR6   0   0.058   4.4353   0.1249   0.0137
 LIE  C15   C  CR6   0   0.512   4.9821  -0.3184  -1.1797
 LIE  C17   C  CR16  0  -0.432   6.2407  -0.9652   1.1944
 LIE  C26   C  CH3   0  -0.654  -1.0465   3.2921   1.1657
 LIE  C36   C  CR6   0   0.457  -5.8486  -0.1449  -0.2423
 LIE  C39   C  CR16  0  -0.401  -6.9555  -0.9595  -0.2504
 LIE  C35   C  CR16  0  -0.261  -6.7848  -2.3262  -0.0665
 LIE  C38   C  CR16  0  -0.257  -5.5088  -2.8315   0.1223
 LIE  C37   C  CR16  0  -0.304  -4.3980  -1.9972   0.1305
 LIE  C34   C  CR6   0   0.210  -4.5498  -0.6236  -0.0558
 LIE  N11   N  N     0  -0.536  -1.6127  -1.0834   0.0197
 LIE  C3    C  CR56  0   0.116  -0.2716  -0.8041   0.0347
 LIE  C1    C  CR16  0  -0.077   0.8644  -1.5797   0.0673
 LIE  N8    N  NR5   0  -0.585  -1.3011   1.1511  -0.0250
 LIE  C25   C  CH3   0  -0.651  -1.0942   3.1981  -1.3730
 LIE  N2    N  N     0  -0.457   1.1127   1.1760  -0.0014
 LIE  N4    N  N     0  -0.459   2.0680  -0.9974   0.0657
 LIE  O9    O  O2    0  -0.486   3.3280   0.9180   0.0278
 LIE  F19   F  F     0  -0.298   4.3448  -0.0040  -2.3100
 LIE  C18   C  CR16  0  -0.432   6.1418  -1.0645  -1.2186
 LIE  C14   C  CR16  0  -0.234   6.7661  -1.3830  -0.0202
 LIE  C16   C  CR6   0   0.508   5.0776  -0.2219   1.1905
 LIE  F20   F  F     0  -0.298   4.5361   0.1851   2.3409
 LIE  H7    H  HCH1  0   0.263  -2.6754   2.6918  -0.0469
 LIE  HN12  H  HNH1  0   0.424  -3.8177   1.2726  -0.1396
 LIE  H17   H  HCR6  0   0.292   6.7224  -1.2129   2.1305
 LIE  H261  H  HCH3  0   0.247  -1.3531   4.3373   1.1471
 LIE  H262  H  HCH3  0   0.246  -1.4371   2.8410   2.0773
 LIE  H263  H  HCH3  0   0.244   0.0412   3.2614   1.1991
 LIE  H39   H  HCR6  0   0.284  -7.9361  -0.5280  -0.4021
 LIE  H35   H  HCR6  0   0.267  -7.6440  -2.9823  -0.0715
 LIE  H38   H  HCR6  0   0.264  -5.3629  -3.8937   0.2658
 LIE  H37   H  HCR6  0   0.300  -3.4134  -2.4101   0.2783
 LIE  H1    H  HCR6  0   0.280   0.8327  -2.6626   0.0930
 LIE  H251  H  HCH3  0   0.242  -0.0083   3.1547  -1.4450
 LIE  H252  H  HCH3  0   0.245  -1.5218   2.6847  -2.2337
 LIE  H253  H  HCH3  0   0.246  -1.3927   4.2448  -1.4212
 LIE  H18   H  HCR6  0   0.292   6.5461  -1.3896  -2.1673
 LIE  H14   H  HCR6  0   0.284   7.6760  -1.9663  -0.0332
 LIE  F40   F  F     0  -0.319  -6.0055   1.1824  -0.4184

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
 LIE  C5   N2    aromatic  1.321  0.020  1.321
 LIE  C5   N4    aromatic  1.313  0.020  1.313
 LIE  C5   O9    single    1.356  0.020  1.356
 LIE  C6   C3    aromatic  1.404  0.020  1.404
 LIE  C6   N8    aromatic  1.362  0.020  1.362
 LIE  C6   N2    aromatic  1.316  0.020  1.316
 LIE  C7   C26   single    1.522  0.020  1.522
 LIE  C7   N8    single    1.468  0.020  1.468
 LIE  C7   C25   single    1.521  0.020  1.521
 LIE  C7   H7    single    0.970  0.020  1.090
 LIE  C10  N12   single    1.351  0.020  1.351
 LIE  C10  N11   aromatic  1.305  0.020  1.305
 LIE  C10  N8    aromatic  1.387  0.020  1.387
 LIE  N12  C34   single    1.392  0.020  1.392
 LIE  N12  HN12  single    0.860  0.020  1.020
 LIE  C13  C15   aromatic  1.386  0.020  1.386
 LIE  C13  O9    single    1.362  0.020  1.362
 LIE  C13  C16   aromatic  1.385  0.020  1.385
 LIE  C15  F19   single    1.335  0.020  1.335
 LIE  C15  C18   aromatic  1.380  0.020  1.380
 LIE  C17  C14   aromatic  1.388  0.020  1.388
 LIE  C17  C16   aromatic  1.380  0.020  1.380
 LIE  C17  H17   single    0.930  0.020  1.080
 LIE  C26  H261  single    0.970  0.020  1.090
 LIE  C26  H262  single    0.970  0.020  1.090
 LIE  C26  H263  single    0.970  0.020  1.090
 LIE  F40  C36   single    1.348  0.020  1.348
 LIE  C36  C39   aromatic  1.374  0.020  1.374
 LIE  C36  C34   aromatic  1.397  0.020  1.397
 LIE  C39  C35   aromatic  1.390  0.020  1.390
 LIE  C39  H39   single    0.930  0.020  1.080
 LIE  C35  C38   aromatic  1.385  0.020  1.385
 LIE  C35  H35   single    0.930  0.020  1.080
 LIE  C38  C37   aromatic  1.389  0.020  1.389
 LIE  C38  H38   single    0.930  0.020  1.080
 LIE  C37  C34   aromatic  1.395  0.020  1.395
 LIE  C37  H37   single    0.930  0.020  1.080
 LIE  N11  C3    aromatic  1.370  0.020  1.370
 LIE  C3   C1    aromatic  1.376  0.020  1.376
 LIE  C1   N4    aromatic  1.337  0.020  1.337
 LIE  C1   H1    single    0.930  0.020  1.080
 LIE  C25  H251  single    0.970  0.020  1.090
 LIE  C25  H252  single    0.970  0.020  1.090
 LIE  C25  H253  single    0.970  0.020  1.090
 LIE  C18  C14   aromatic  1.388  0.020  1.388
 LIE  C18  H18   single    0.930  0.020  1.080
 LIE  C14  H14   single    0.930  0.020  1.080
 LIE  C16  F20   single    1.335  0.020  1.335

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
 LIE  O9    C5   N4    118.45  3.000
 LIE  O9    C5   N2    112.85  3.000
 LIE  N4    C5   N2    128.70  3.000
 LIE  N2    C6   N8    128.67  3.000
 LIE  N2    C6   C3    125.27  3.000
 LIE  N8    C6   C3    106.06  3.000
 LIE  H7    C7   C25   107.76  3.000
 LIE  H7    C7   N8    106.70  3.000
 LIE  C25   C7   N8    110.72  3.000
 LIE  H7    C7   C26   107.19  3.000
 LIE  C25   C7   C26   113.22  3.000
 LIE  N8    C7   C26   110.93  3.000
 LIE  N8    C10  N11   113.89  3.000
 LIE  N8    C10  N12   120.12  3.000
 LIE  N11   C10  N12   125.99  3.000
 LIE  HN12  N12  C34   115.09  3.000
 LIE  HN12  N12  C10   116.92  3.000
 LIE  C34   N12  C10   127.94  3.000
 LIE  C16   C13  O9    120.93  3.000
 LIE  C16   C13  C15   117.96  3.000
 LIE  O9    C13  C15   121.07  3.000
 LIE  C18   C15  F19   120.31  3.000
 LIE  C18   C15  C13   121.95  3.000
 LIE  F19   C15  C13   117.74  3.000
 LIE  H17   C17  C16   120.07  3.000
 LIE  H17   C17  C14   121.33  3.000
 LIE  C16   C17  C14   118.60  3.000
 LIE  H263  C26  H262  108.71  3.000
 LIE  H263  C26  H261  107.98  3.000
 LIE  H262  C26  H261  108.09  3.000
 LIE  H263  C26  C7    111.66  3.000
 LIE  H262  C26  C7    111.10  3.000
 LIE  H261  C26  C7    109.18  3.000
 LIE  C34   C36  C39   123.13  3.000
 LIE  C34   C36  F40   117.59  3.000
 LIE  C39   C36  F40   119.28  3.000
 LIE  H39   C39  C35   121.47  3.000
 LIE  H39   C39  C36   119.63  3.000
 LIE  C35   C39  C36   118.90  3.000
 LIE  H35   C35  C38   120.75  3.000
 LIE  H35   C35  C39   119.91  3.000
 LIE  C38   C35  C39   119.34  3.000
 LIE  H38   C38  C37   118.75  3.000
 LIE  H38   C38  C35   120.03  3.000
 LIE  C37   C38  C35   121.22  3.000
 LIE  H37   C37  C34   119.68  3.000
 LIE  H37   C37  C38   120.08  3.000
 LIE  C34   C37  C38   120.24  3.000
 LIE  C37   C34  C36   117.17  3.000
 LIE  C37   C34  N12   125.69  3.000
 LIE  C36   C34  N12   117.14  3.000
 LIE  C3    N11  C10   104.51  3.000
 LIE  C1    C3   N11   133.91  3.000
 LIE  C1    C3   C6    115.79  3.000
 LIE  N11   C3   C6    110.30  3.000
 LIE  H1    C1   N4    117.50  3.000
 LIE  H1    C1   C3    122.66  3.000
 LIE  N4    C1   C3    119.84  3.000
 LIE  C10   N8   C7    128.77  3.000
 LIE  C10   N8   C6    105.24  3.000
 LIE  C7    N8   C6    125.98  3.000
 LIE  H253  C25  H252  108.07  3.000
 LIE  H253  C25  H251  107.97  3.000
 LIE  H252  C25  H251  108.68  3.000
 LIE  H253  C25  C7    109.43  3.000
 LIE  H252  C25  C7    111.11  3.000
 LIE  H251  C25  C7    111.46  3.000
 LIE  C6    N2   C5    112.56  3.000
 LIE  C1    N4   C5    117.83  3.000
 LIE  C13   O9   C5    117.95  3.000
 LIE  H18   C18  C14   121.35  3.000
 LIE  H18   C18  C15   120.11  3.000
 LIE  C14   C18  C15   118.54  3.000
 LIE  H14   C14  C18   119.47  3.000
 LIE  H14   C14  C17   119.45  3.000
 LIE  C18   C14  C17   121.08  3.000
 LIE  F20   C16  C17   120.23  3.000
 LIE  F20   C16  C13   117.90  3.000
 LIE  C17   C16  C13   121.87  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
 LIE  CONST_01  C3    C6   N2   C5      0.00   0.0  0
 LIE  CONST_02  N8    C6   N2   C5    180.00   0.0  0
 LIE  CONST_03  C3    C1   N4   C5      0.00   0.0  0
 LIE  CONST_04  C10   N11  C3   C6      0.00   0.0  0
 LIE  CONST_05  N4    C1   C3   C6      0.00   0.0  0
 LIE  CONST_06  N11   C10  N8   C6      0.00   0.0  0
 LIE  CONST_07  N4    C5   N2   C6      0.00   0.0  0
 LIE  CONST_08  C1    C3   N11  C10   180.00   0.0  0
 LIE  CONST_09  C3    C6   N8   C10     0.00   0.0  0
 LIE  CONST_10  N2    C6   N8   C10   180.00   0.0  0
 LIE  CONST_11  C14   C18  C15  C13     0.00   0.0  0
 LIE  CONST_12  C14   C17  C16  C13     0.00   0.0  0
 LIE  CONST_13  C17   C16  C13  C15     0.00   0.0  0
 LIE  CONST_14  C17   C14  C18  C15     0.00   0.0  0
 LIE  CONST_15  C38   C35  C39  C36     0.00   0.0  0
 LIE  CONST_16  C38   C37  C34  C36     0.00   0.0  0
 LIE  CONST_17  C37   C34  C36  C39     0.00   0.0  0
 LIE  CONST_18  C37   C38  C35  C39     0.00   0.0  0
 LIE  CONST_19  C34   C36  C39  C35     0.00   0.0  0
 LIE  CONST_20  C34   C37  C38  C35     0.00   0.0  0
 LIE  CONST_21  N8    C6   C3   N11     0.00   0.0  0
 LIE  CONST_22  N2    C6   C3   N11   180.00   0.0  0
 LIE  CONST_23  N4    C1   C3   N11   180.00   0.0  0
 LIE  CONST_24  N8    C10  N11  C3      0.00   0.0  0
 LIE  CONST_25  N8    C6   C3   C1    180.00   0.0  0
 LIE  CONST_26  N2    C6   C3   C1      0.00   0.0  0
 LIE  CONST_27  N2    C5   N4   C1      0.00   0.0  0
 LIE  CONST_28  C16   C13  C15  C18     0.00   0.0  0
 LIE  CONST_29  C16   C17  C14  C18     0.00   0.0  0
 LIE  CONST_30  N12   C10  N8   C6    180.00   0.0  0
 LIE  CONST_31  O9    C5   N2   C6    180.00   0.0  0
 LIE  CONST_32  C3    C6   N8   C7    180.00   0.0  0
 LIE  CONST_33  N2    C6   N8   C7      0.00   0.0  0
 LIE  CONST_34  N11   C10  N8   C7    180.00   0.0  0
 LIE  CONST_35  C3    N11  C10  N12   180.00   0.0  0
 LIE  CONST_36  C39   C36  C34  N12   180.00   0.0  0
 LIE  CONST_37  C38   C37  C34  N12   180.00   0.0  0
 LIE  CONST_38  F20   C16  C13  C15   180.00   0.0  0
 LIE  CONST_39  O9    C13  C16  C17   180.00   0.0  0
 LIE  CONST_40  C35   C39  C36  F40   180.00   0.0  0
 LIE  CONST_41  C37   C34  C36  F40   180.00   0.0  0
 LIE  CONST_42  O9    C5   N4   C1    180.00   0.0  0
 LIE  CONST_43  C18   C15  C13  O9    180.00   0.0  0
 LIE  CONST_44  C16   C13  C15  F19   180.00   0.0  0
 LIE  CONST_45  C14   C18  C15  F19   180.00   0.0  0
 LIE  CONST_46  F20   C16  C17  C14   180.00   0.0  0
 LIE  CONST_47  H1    C1   N4   C5    180.00   0.0  0
 LIE  CONST_48  H18   C18  C15  C13   180.00   0.0  0
 LIE  CONST_49  H17   C17  C16  C13   180.00   0.0  0
 LIE  CONST_50  H14   C14  C18  C15   180.00   0.0  0
 LIE  CONST_51  H35   C35  C39  C36   180.00   0.0  0
 LIE  CONST_52  H37   C37  C34  C36   180.00   0.0  0
 LIE  CONST_53  H38   C38  C35  C39   180.00   0.0  0
 LIE  CONST_54  H39   C39  C35  C38   180.00   0.0  0
 LIE  Var_01    C15   C13  O9   C5     87.81  30.0  3
 LIE  Var_02    C36   C34  N12  C10  -173.49  30.0  2
 LIE  Var_03    N2    C5   O9   C13  -177.83  30.0  2
 LIE  Var_04    N11   C10  N12  C34     0.48  30.0  1
 LIE  Var_05    C26   C7   N8   C6    -61.57  30.0  3
 LIE  Var_06    H261  C26  C7   N8   -174.98  30.0  3
 LIE  Var_07    H251  C25  C7   N8    -65.36  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
 LIE  plan-1  C13  0.020
 LIE  plan-1  C15  0.020
 LIE  plan-1  C17  0.020
 LIE  plan-1  O9   0.020
 LIE  plan-1  F19  0.020
 LIE  plan-1  C18  0.020
 LIE  plan-1  C14  0.020
 LIE  plan-1  C16  0.020
 LIE  plan-1  F20  0.020
 LIE  plan-1  H17  0.020
 LIE  plan-1  H18  0.020
 LIE  plan-1  H14  0.020
 LIE  plan-2  N12  0.020
 LIE  plan-2  C36  0.020
 LIE  plan-2  C39  0.020
 LIE  plan-2  C35  0.020
 LIE  plan-2  C38  0.020
 LIE  plan-2  C37  0.020
 LIE  plan-2  C34  0.020
 LIE  plan-2  H39  0.020
 LIE  plan-2  H35  0.020
 LIE  plan-2  H38  0.020
 LIE  plan-2  H37  0.020
 LIE  plan-2  F40  0.020
 LIE  plan-3  C5   0.020
 LIE  plan-3  C6   0.020
 LIE  plan-3  C7   0.020
 LIE  plan-3  C10  0.020
 LIE  plan-3  N12  0.020
 LIE  plan-3  N11  0.020
 LIE  plan-3  C3   0.020
 LIE  plan-3  C1   0.020
 LIE  plan-3  N8   0.020
 LIE  plan-3  N2   0.020
 LIE  plan-3  N4   0.020
 LIE  plan-3  O9   0.020
 LIE  plan-3  H1   0.020

