# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 08:22:11 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](Nc1ncnc2nc[nH]c12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5
#
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
 40L  40L  5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4(3H)-one  ligand  49  31  .  2021-08-04  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_40L
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
 40L  C13  C  CR16  0  -0.248  -1.6422  -3.1253   0.9875
 40L  C15  C  CR16  0  -0.239  -0.6391  -5.0235  -0.0969
 40L  C17  C  CR16  0  -0.235  -0.3601  -2.8247  -1.0346
 40L  C20  C  CH2   0  -0.446   0.5093  -0.8466   2.7805
 40L  C21  C  CH3   0  -0.666   1.6711  -1.5262   3.4907
 40L  C24  C  CR56  0   0.156   3.3751   1.5320  -0.3353
 40L  C01  C  CR16  0  -0.430  -4.0377   2.9833  -0.9507
 40L  C02  C  CR16  0  -0.224  -3.0445   3.7573  -0.3483
 40L  C03  C  CR16  0  -0.332  -1.9174   3.1741   0.1854
 40L  C04  C  CR66  0   0.278  -1.7562   1.7849   0.1285
 40L  C05  C  CR66  0  -0.312  -2.7434   0.9862  -0.4762
 40L  C06  C  CR6   0   0.556  -3.8732   1.6215  -1.0052
 40L  F07  F  F     0  -0.289  -4.8318   0.8966  -1.5823
 40L  N08  N  N     0  -0.454  -0.6270   1.2391   0.6764
 40L  C09  C  CR6   0   0.580  -2.5496  -0.4555  -0.5304
 40L  O10  O  O     0  -0.432  -3.3079  -1.2596  -1.0296
 40L  N11  N  NR6   0  -0.664  -1.3595  -0.8912   0.0587
 40L  C12  C  CR6   0   0.244  -1.1131  -2.3024   0.0060
 40L  C14  C  CR16  0  -0.265  -1.3994  -4.4908   0.9355
 40L  C16  C  CR16  0  -0.263  -0.1224  -4.1907  -1.0811
 40L  C18  C  CR6   0   0.506  -0.4573  -0.0293   0.6281
 40L  C19  C  CH1   0  -0.181   0.7840  -0.6009   1.2952
 40L  N22  N  NH1   0  -0.658   1.9001   0.2953   1.1405
 40L  C23  C  CR6   0   0.550   2.3980   0.5597  -0.0868
 40L  C25  C  CR56  0   0.284   3.8359   1.6966  -1.6396
 40L  N26  N  N     0  -0.442   3.3953   0.9665  -2.6729
 40L  C27  C  CR16  0   0.031   2.4840   0.0823  -2.3342
 40L  N28  N  N     0  -0.472   1.9687  -0.1508  -1.1241
 40L  N29  N  NR15  0  -0.649   4.0665   2.4498   0.4080
 40L  C30  C  CR15  0   0.114   4.8789   3.0993  -0.4494
 40L  N31  N  N     0  -0.458   4.7758   2.6830  -1.6864
 40L  H1   H  HCR6  0   0.272  -2.2385  -2.7040   1.7869
 40L  H2   H  HCR6  0   0.265  -0.4492  -6.0880  -0.1351
 40L  H3   H  HCR6  0   0.274   0.0501  -2.1666  -1.7885
 40L  H4   H  HCH2  0   0.254  -0.3819  -1.4707   2.8663
 40L  H5   H  HCH2  0   0.247   0.2630   0.1044   3.2608
 40L  H6   H  HCH3  0   0.228   1.9442  -2.4567   2.9911
 40L  H7   H  HCH3  0   0.231   2.5576  -0.8938   3.5259
 40L  H8   H  HCH3  0   0.242   1.3973  -1.7676   4.5172
 40L  H9   H  HCR6  0   0.289  -4.9247   3.4390  -1.3693
 40L  H10  H  HCR6  0   0.281  -3.1702   4.8307  -0.3030
 40L  H11  H  HCR6  0   0.270  -1.1457   3.7691   0.6543
 40L  H12  H  HCR6  0   0.267  -1.8071  -5.1362   1.7019
 40L  H13  H  HCR6  0   0.267   0.4678  -4.6041  -1.8880
 40L  H14  H  HCH1  0   0.294   1.0482  -1.5491   0.8267
 40L  H15  H  HNH1  0   0.400   2.0099   1.0066   1.8467
 40L  H16  H  HCR6  0   0.250   2.0895  -0.5397  -3.1309
 40L  H17  H  HNR5  0   0.431   4.0048   2.6242   1.3988
 40L  H18  H  HCR5  0   0.295   5.5386   3.8829  -0.1091

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
 40L  C01  C02  aromatic  1.396  0.020  1.396
 40L  C01  C06  aromatic  1.373  0.020  1.373
 40L  F07  C06  single    1.333  0.020  1.333
 40L  C02  C03  aromatic  1.377  0.020  1.377
 40L  C06  C05  aromatic  1.400  0.020  1.400
 40L  C03  C04  aromatic  1.400  0.020  1.400
 40L  C05  C04  aromatic  1.406  0.020  1.406
 40L  C05  C09  single    1.456  0.020  1.456
 40L  C04  N08  single    1.369  0.020  1.369
 40L  O10  C09  double    1.213  0.020  1.213
 40L  C09  N11  single    1.398  0.020  1.398
 40L  N08  C18  double    1.281  0.020  1.281
 40L  N11  C18  single    1.371  0.020  1.371
 40L  N11  C12  single    1.434  0.020  1.434
 40L  C18  C19  single    1.521  0.020  1.521
 40L  C21  C20  single    1.522  0.020  1.522
 40L  C12  C17  aromatic  1.387  0.020  1.387
 40L  C12  C13  aromatic  1.386  0.020  1.386
 40L  C17  C16  aromatic  1.387  0.020  1.387
 40L  C20  C19  single    1.530  0.020  1.530
 40L  C13  C14  aromatic  1.388  0.020  1.388
 40L  C19  N22  single    1.440  0.020  1.440
 40L  C16  C15  aromatic  1.389  0.020  1.389
 40L  N22  C23  single    1.351  0.020  1.351
 40L  C14  C15  aromatic  1.388  0.020  1.388
 40L  C23  N28  aromatic  1.329  0.020  1.329
 40L  C23  C24  aromatic  1.401  0.020  1.401
 40L  N28  C27  aromatic  1.336  0.020  1.336
 40L  C24  N29  aromatic  1.369  0.020  1.369
 40L  C24  C25  aromatic  1.393  0.020  1.393
 40L  N29  C30  aromatic  1.348  0.020  1.348
 40L  C27  N26  aromatic  1.314  0.020  1.314
 40L  C25  N26  aromatic  1.340  0.020  1.340
 40L  C25  N31  aromatic  1.363  0.020  1.363
 40L  C30  N31  aromatic  1.309  0.020  1.309
 40L  C13  H1   single    0.930  0.020  1.080
 40L  C15  H2   single    0.930  0.020  1.080
 40L  C17  H3   single    0.930  0.020  1.080
 40L  C20  H4   single    0.970  0.020  1.090
 40L  C20  H5   single    0.970  0.020  1.090
 40L  C21  H6   single    0.970  0.020  1.090
 40L  C21  H7   single    0.970  0.020  1.090
 40L  C21  H8   single    0.970  0.020  1.090
 40L  C01  H9   single    0.930  0.020  1.080
 40L  C02  H10  single    0.930  0.020  1.080
 40L  C03  H11  single    0.930  0.020  1.080
 40L  C14  H12  single    0.930  0.020  1.080
 40L  C16  H13  single    0.930  0.020  1.080
 40L  C19  H14  single    0.970  0.020  1.090
 40L  N22  H15  single    0.890  0.020  1.040
 40L  C27  H16  single    0.930  0.020  1.080
 40L  N29  H17  single    0.860  0.020  1.020
 40L  C30  H18  single    0.930  0.020  1.080

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
 40L  H1   C13  C14  120.46  3.000
 40L  H1   C13  C12  120.14  3.000
 40L  C14  C13  C12  119.40  3.000
 40L  H2   C15  C16  119.97  3.000
 40L  H2   C15  C14  119.99  3.000
 40L  C16  C15  C14  120.04  3.000
 40L  H3   C17  C16  120.72  3.000
 40L  H3   C17  C12  119.99  3.000
 40L  C16  C17  C12  119.28  3.000
 40L  H5   C20  H4   106.19  3.000
 40L  H5   C20  C19  109.09  3.000
 40L  H4   C20  C19  108.34  3.000
 40L  H5   C20  C21  110.82  3.000
 40L  H4   C20  C21  109.35  3.000
 40L  C19  C20  C21  112.81  3.000
 40L  H8   C21  H7   107.61  3.000
 40L  H8   C21  H6   107.78  3.000
 40L  H7   C21  H6   107.83  3.000
 40L  H8   C21  C20  110.30  3.000
 40L  H7   C21  C20  112.15  3.000
 40L  H6   C21  C20  111.00  3.000
 40L  N29  C24  C25  105.20  3.000
 40L  C25  C24  C23  118.61  3.000
 40L  N29  C24  C23  136.19  3.000
 40L  H9   C01  C06  120.06  3.000
 40L  H9   C01  C02  121.13  3.000
 40L  C06  C01  C02  118.81  3.000
 40L  H10  C02  C03  119.95  3.000
 40L  H10  C02  C01  119.06  3.000
 40L  C03  C02  C01  120.99  3.000
 40L  H11  C03  C04  118.79  3.000
 40L  H11  C03  C02  121.29  3.000
 40L  C04  C03  C02  119.93  3.000
 40L  N08  C04  C05  121.65  3.000
 40L  N08  C04  C03  118.32  3.000
 40L  C05  C04  C03  120.02  3.000
 40L  C09  C05  C06  122.87  3.000
 40L  C09  C05  C04  119.01  3.000
 40L  C06  C05  C04  118.12  3.000
 40L  F07  C06  C05  119.81  3.000
 40L  C05  C06  C01  122.13  3.000
 40L  F07  C06  C01  118.06  3.000
 40L  C18  N08  C04  119.28  3.000
 40L  N11  C09  O10  119.95  3.000
 40L  N11  C09  C05  113.98  3.000
 40L  O10  C09  C05  126.07  3.000
 40L  C18  N11  C12  121.39  3.000
 40L  C12  N11  C09  115.96  3.000
 40L  C18  N11  C09  122.63  3.000
 40L  N11  C12  C17  119.46  3.000
 40L  C17  C12  C13  121.01  3.000
 40L  N11  C12  C13  119.53  3.000
 40L  H12  C14  C15  120.28  3.000
 40L  H12  C14  C13  119.64  3.000
 40L  C15  C14  C13  120.07  3.000
 40L  H13  C16  C17  119.66  3.000
 40L  H13  C16  C15  120.16  3.000
 40L  C17  C16  C15  120.19  3.000
 40L  C19  C18  N11  118.87  3.000
 40L  C19  C18  N08  117.64  3.000
 40L  N11  C18  N08  123.43  3.000
 40L  H14  C19  N22  107.90  3.000
 40L  H14  C19  C18  109.65  3.000
 40L  N22  C19  C18  110.59  3.000
 40L  H14  C19  C20  108.73  3.000
 40L  N22  C19  C20  110.08  3.000
 40L  C18  C19  C20  109.86  3.000
 40L  H15  N22  C23  117.27  3.000
 40L  H15  N22  C19  116.63  3.000
 40L  C23  N22  C19  120.35  3.000
 40L  N28  C23  N22  119.06  3.000
 40L  N28  C23  C24  117.26  3.000
 40L  N22  C23  C24  123.66  3.000
 40L  N31  C25  N26  126.48  3.000
 40L  N31  C25  C24  110.22  3.000
 40L  N26  C25  C24  123.30  3.000
 40L  C27  N26  C25  113.33  3.000
 40L  H16  C27  N28  115.15  3.000
 40L  H16  C27  N26  116.65  3.000
 40L  N28  C27  N26  128.20  3.000
 40L  C27  N28  C23  119.30  3.000
 40L  H17  N29  C30  125.37  3.000
 40L  H17  N29  C24  128.25  3.000
 40L  C30  N29  C24  106.39  3.000
 40L  H18  C30  N31  125.24  3.000
 40L  H18  C30  N29  121.17  3.000
 40L  N31  C30  N29  113.60  3.000
 40L  C30  N31  C25  104.59  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
 40L  CONST_01  C16  C17  C12  C13    0.00   0.0  0
 40L  CONST_02  C16  C15  C14  C13    0.00   0.0  0
 40L  CONST_03  C12  C17  C16  C15    0.00   0.0  0
 40L  CONST_04  C12  C13  C14  C15    0.00   0.0  0
 40L  CONST_05  C14  C13  C12  C17    0.00   0.0  0
 40L  CONST_06  C14  C15  C16  C17    0.00   0.0  0
 40L  CONST_07  C27  N28  C23  C24    0.00   0.0  0
 40L  CONST_08  N31  C30  N29  C24    0.00   0.0  0
 40L  CONST_09  C27  N26  C25  C24    0.00   0.0  0
 40L  CONST_10  C30  N31  C25  C24    0.00   0.0  0
 40L  CONST_11  C04  C03  C02  C01    0.00   0.0  0
 40L  CONST_12  C04  C05  C06  C01    0.00   0.0  0
 40L  CONST_13  C05  C06  C01  C02    0.00   0.0  0
 40L  CONST_14  C05  C04  C03  C02    0.00   0.0  0
 40L  CONST_15  C06  C01  C02  C03    0.00   0.0  0
 40L  CONST_16  C06  C05  C04  C03    0.00   0.0  0
 40L  CONST_17  N26  C27  N28  C23    0.00   0.0  0
 40L  CONST_18  C30  N29  C24  C23  180.00   0.0  0
 40L  CONST_19  N26  C25  C24  C23    0.00   0.0  0
 40L  CONST_20  N31  C25  C24  C23  180.00   0.0  0
 40L  CONST_21  N28  C23  C24  C25    0.00   0.0  0
 40L  CONST_22  C30  N29  C24  C25    0.00   0.0  0
 40L  CONST_23  N28  C27  N26  C25    0.00   0.0  0
 40L  CONST_24  N29  C30  N31  C25    0.00   0.0  0
 40L  CONST_25  N29  C24  C25  N26  180.00   0.0  0
 40L  CONST_26  C30  N31  C25  N26  180.00   0.0  0
 40L  CONST_27  N31  C25  N26  C27  180.00   0.0  0
 40L  CONST_28  N29  C24  C23  N28  180.00   0.0  0
 40L  CONST_29  N31  C25  C24  N29    0.00   0.0  0
 40L  CONST_30  C16  C17  C12  N11  180.00   0.0  0
 40L  CONST_31  C14  C13  C12  N11  180.00   0.0  0
 40L  CONST_32  N11  C18  N08  C04    0.00   0.0  0
 40L  CONST_33  C18  N11  C09  C05    0.00   0.0  0
 40L  CONST_34  C12  N11  C09  C05  180.00   0.0  0
 40L  CONST_35  C09  N11  C18  N08    0.00   0.0  0
 40L  CONST_36  C12  N11  C18  N08  180.00   0.0  0
 40L  CONST_37  F07  C06  C01  C02  180.00   0.0  0
 40L  CONST_38  F07  C06  C05  C04  180.00   0.0  0
 40L  CONST_39  C09  C05  C06  F07    0.00   0.0  0
 40L  CONST_40  C27  N28  C23  N22  180.00   0.0  0
 40L  CONST_41  N29  C24  C23  N22    0.00   0.0  0
 40L  CONST_42  C25  C24  C23  N22  180.00   0.0  0
 40L  CONST_43  C19  C18  N08  C04  180.00   0.0  0
 40L  CONST_44  C19  C18  N11  C09  180.00   0.0  0
 40L  CONST_45  C18  N11  C09  O10  180.00   0.0  0
 40L  CONST_46  C12  N11  C09  O10    0.00   0.0  0
 40L  CONST_47  C19  C18  N11  C12    0.00   0.0  0
 40L  CONST_48  H3   C17  C12  C13  180.00   0.0  0
 40L  CONST_49  H2   C15  C14  C13  180.00   0.0  0
 40L  CONST_50  H1   C13  C14  C15  180.00   0.0  0
 40L  CONST_51  H18  C30  N29  C24  180.00   0.0  0
 40L  CONST_52  H11  C03  C02  C01  180.00   0.0  0
 40L  CONST_53  H9   C01  C02  C03  180.00   0.0  0
 40L  CONST_54  H10  C02  C03  C04  180.00   0.0  0
 40L  CONST_55  H13  C16  C17  C12  180.00   0.0  0
 40L  CONST_56  H12  C14  C13  C12  180.00   0.0  0
 40L  CONST_57  H16  C27  N28  C23  180.00   0.0  0
 40L  CONST_58  H17  N29  C24  C23    0.00   0.0  0
 40L  CONST_59  C19  N22  C23  C24  180.00   0.0  0
 40L  CONST_60  N28  C23  N22  C19    0.00   0.0  0
 40L  Var_01    C09  N11  C12  C13  -85.81  30.0  2
 40L  Var_02    H6   C21  C20  C19  -55.18  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
 40L  chir_01  C19  C18  C20  N22  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
 40L  plan-1  C13  0.020
 40L  plan-1  C15  0.020
 40L  plan-1  C17  0.020
 40L  plan-1  N11  0.020
 40L  plan-1  C12  0.020
 40L  plan-1  C14  0.020
 40L  plan-1  C16  0.020
 40L  plan-1  H1   0.020
 40L  plan-1  H2   0.020
 40L  plan-1  H3   0.020
 40L  plan-1  H12  0.020
 40L  plan-1  H13  0.020
 40L  plan-2  C24  0.020
 40L  plan-2  N22  0.020
 40L  plan-2  C23  0.020
 40L  plan-2  C25  0.020
 40L  plan-2  N26  0.020
 40L  plan-2  C27  0.020
 40L  plan-2  N28  0.020
 40L  plan-2  N29  0.020
 40L  plan-2  C30  0.020
 40L  plan-2  N31  0.020
 40L  plan-2  H16  0.020
 40L  plan-2  H17  0.020
 40L  plan-2  H18  0.020
 40L  plan-3  C01  0.020
 40L  plan-3  C02  0.020
 40L  plan-3  C03  0.020
 40L  plan-3  C04  0.020
 40L  plan-3  C05  0.020
 40L  plan-3  C06  0.020
 40L  plan-3  F07  0.020
 40L  plan-3  N08  0.020
 40L  plan-3  C09  0.020
 40L  plan-3  O10  0.020
 40L  plan-3  N11  0.020
 40L  plan-3  C12  0.020
 40L  plan-3  C18  0.020
 40L  plan-3  C19  0.020
 40L  plan-3  H9   0.020
 40L  plan-3  H10  0.020
 40L  plan-3  H11  0.020
 40L  plan-4  C19  0.020
 40L  plan-4  N22  0.020
 40L  plan-4  C23  0.020
 40L  plan-4  H15  0.020

