# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 12:10:46 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](Nc1ncnc2[nH]cnc12)c3cc4ccc(F)cc4nc3c5ccccn5
#
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
 3VC  3VC  N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine  ligand  45  29  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3VC
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
 3VC  C19   C  CR56  0  -0.009   3.6661  -1.4454  -0.3010
 3VC  N5    N  N     0  -0.447   4.0741  -2.2178  -1.3567
 3VC  C21   C  CR15  0   0.104   5.0233  -2.9594  -0.8606
 3VC  N6    N  NR15  0  -0.644   5.2598  -2.7172   0.4577
 3VC  C20   C  CR56  0   0.464   4.3938  -1.7417   0.8431
 3VC  N4    N  N     0  -0.446   4.2459  -1.1738   2.0403
 3VC  C17   C  CR16  0   0.037   3.2931  -0.2598   2.0341
 3VC  N3    N  N     0  -0.473   2.5159   0.1226   1.0213
 3VC  C18   C  CR6   0   0.502   2.6795  -0.4504  -0.1720
 3VC  N7    N  NH1   0  -0.667   1.9152  -0.0744  -1.2066
 3VC  C10   C  CH1   0  -0.140   0.8682   0.9176  -1.1214
 3VC  C11   C  CH3   0  -0.676   0.5975   1.4546  -2.5247
 3VC  C1    C  CR6   0   0.070  -0.4080   0.3591  -0.5104
 3VC  C5    C  CR16  0  -0.238  -0.6079  -0.9910  -0.4191
 3VC  C4    C  CR66  0   0.104  -1.8258  -1.5196   0.0508
 3VC  C9    C  CR16  0  -0.297  -2.0769  -2.9048   0.1616
 3VC  C8    C  CR16  0  -0.406  -3.2895  -3.3581   0.6024
 3VC  C7    C  CR6   0   0.531  -4.2795  -2.4217   0.9439
 3VC  F1    F  F     0  -0.311  -5.4604  -2.8930   1.3682
 3VC  C6    C  CR16  0  -0.468  -4.0883  -1.0759   0.8603
 3VC  C3    C  CR66  0   0.215  -2.8380  -0.6007   0.4052
 3VC  N1    N  N     0  -0.457  -2.6392   0.7295   0.3221
 3VC  C2    C  CR6   0   0.158  -1.4900   1.1975  -0.0972
 3VC  C12   C  CR6   0   0.181  -1.4204   2.6850  -0.1221
 3VC  C13   C  CR16  0  -0.307  -2.5306   3.4208  -0.5319
 3VC  C14   C  CR16  0  -0.155  -2.4523   4.8033  -0.5225
 3VC  C15   C  CR16  0  -0.320  -1.2789   5.4058  -0.0948
 3VC  C16   C  CR16  0  -0.072  -0.2311   4.5880   0.3002
 3VC  N2    N  N     0  -0.412  -0.2949   3.2635   0.2839
 3VC  H2    H  HCR5  0   0.291   5.5872  -3.7006  -1.4055
 3VC  H4    H  HCR6  0   0.250   3.1124   0.2490   2.9751
 3VC  H5    H  HNH1  0   0.403   2.0467  -0.5617  -2.0792
 3VC  H6    H  HCH1  0   0.282   1.2240   1.7302  -0.4906
 3VC  H7    H  HCH3  0   0.251   1.4991   1.9022  -2.9429
 3VC  H8    H  HCH3  0   0.236   0.2641   0.6556  -3.1896
 3VC  H9    H  HCH3  0   0.248  -0.1778   2.2183  -2.5110
 3VC  H10   H  HCR6  0   0.259   0.1699  -1.6814  -0.7222
 3VC  H11   H  HCR6  0   0.274  -1.3005  -3.6093  -0.1083
 3VC  H12   H  HCR6  0   0.288  -3.4956  -4.4166   0.6887
 3VC  H13   H  HCR6  0   0.284  -4.8662  -0.3740   1.1313
 3VC  H14   H  HCR6  0   0.271  -3.4297   2.9173  -0.8569
 3VC  H15   H  HCR6  0   0.277  -3.2952   5.4000  -0.8451
 3VC  H16   H  HCR6  0   0.275  -1.1724   6.4813  -0.0688
 3VC  H17   H  HCR6  0   0.266   0.7012   5.0206   0.6448
 3VC  H161  H  HNR5  0   0.426   5.9488  -3.1768   1.0331

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
 3VC  C19  N5    aromatic  1.370  0.020  1.370
 3VC  C19  C20   aromatic  1.388  0.020  1.388
 3VC  N5   C21   aromatic  1.303  0.020  1.303
 3VC  C21  N6    aromatic  1.361  0.020  1.361
 3VC  C21  H2    single    0.930  0.020  1.080
 3VC  C20  N4    aromatic  1.333  0.020  1.333
 3VC  C20  N6    aromatic  1.360  0.020  1.360
 3VC  C17  N4    aromatic  1.320  0.020  1.320
 3VC  C17  H4    single    0.930  0.020  1.080
 3VC  N3   C17   aromatic  1.333  0.020  1.333
 3VC  C18  N3    aromatic  1.334  0.020  1.334
 3VC  C18  C19   aromatic  1.407  0.020  1.407
 3VC  N7   C18   single    1.340  0.020  1.340
 3VC  N7   H5    single    0.860  0.020  1.020
 3VC  C10  N7    single    1.445  0.020  1.445
 3VC  C10  H6    single    0.970  0.020  1.090
 3VC  C11  C10   single    1.527  0.020  1.527
 3VC  C11  H7    single    0.970  0.020  1.090
 3VC  C11  H8    single    0.970  0.020  1.090
 3VC  C11  H9    single    0.970  0.020  1.090
 3VC  C1   C10   single    1.521  0.020  1.521
 3VC  C5   C1    aromatic  1.368  0.020  1.368
 3VC  C5   H10   single    0.930  0.020  1.080
 3VC  C4   C5    aromatic  1.408  0.020  1.408
 3VC  C9   C4    aromatic  1.412  0.020  1.412
 3VC  C9   H11   single    0.930  0.020  1.080
 3VC  C8   C9    aromatic  1.368  0.020  1.368
 3VC  C8   H12   single    0.930  0.020  1.080
 3VC  C7   C8    aromatic  1.405  0.020  1.405
 3VC  C7   C6    aromatic  1.362  0.020  1.362
 3VC  F1   C7    single    1.340  0.020  1.340
 3VC  C6   C3    aromatic  1.413  0.020  1.413
 3VC  C6   H13   single    0.930  0.020  1.080
 3VC  C3   C4    aromatic  1.412  0.020  1.412
 3VC  C3   N1    aromatic  1.348  0.020  1.348
 3VC  N1   C2    aromatic  1.310  0.020  1.310
 3VC  C2   C1    aromatic  1.430  0.020  1.430
 3VC  C2   C12   single    1.489  0.020  1.489
 3VC  C12  C13   aromatic  1.393  0.020  1.393
 3VC  C12  N2    aromatic  1.329  0.020  1.329
 3VC  C13  C14   aromatic  1.385  0.020  1.385
 3VC  C13  H14   single    0.930  0.020  1.080
 3VC  C14  C15   aromatic  1.387  0.020  1.387
 3VC  C14  H15   single    0.930  0.020  1.080
 3VC  C15  H16   single    0.930  0.020  1.080
 3VC  C16  C15   aromatic  1.387  0.020  1.387
 3VC  C16  H17   single    0.930  0.020  1.080
 3VC  N2   C16   aromatic  1.326  0.020  1.326
 3VC  N6   H161  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
 3VC  C18   C19  C20  116.29  3.000
 3VC  C18   C19  N5   132.69  3.000
 3VC  C20   C19  N5   111.01  3.000
 3VC  C21   N5   C19  104.15  3.000
 3VC  H2    C21  N6   121.37  3.000
 3VC  H2    C21  N5   125.42  3.000
 3VC  N6    C21  N5   113.21  3.000
 3VC  H161  N6   C20  126.88  3.000
 3VC  H161  N6   C21  126.17  3.000
 3VC  C20   N6   C21  106.95  3.000
 3VC  N4    C20  N6   129.09  3.000
 3VC  N6    C20  C19  104.68  3.000
 3VC  N4    C20  C19  126.23  3.000
 3VC  C17   N4   C20  111.76  3.000
 3VC  H4    C17  N3   115.30  3.000
 3VC  N3    C17  N4   128.54  3.000
 3VC  H4    C17  N4   116.16  3.000
 3VC  C18   N3   C17  119.02  3.000
 3VC  N7    C18  N3   120.01  3.000
 3VC  N7    C18  C19  121.83  3.000
 3VC  N3    C18  C19  118.15  3.000
 3VC  H5    N7   C10  118.52  3.000
 3VC  C10   N7   C18  124.08  3.000
 3VC  H5    N7   C18  117.27  3.000
 3VC  H6    C10  C1   108.40  3.000
 3VC  C1    C10  C11  110.46  3.000
 3VC  H6    C10  C11  109.15  3.000
 3VC  C1    C10  N7   112.31  3.000
 3VC  C11   C10  N7   108.41  3.000
 3VC  H6    C10  N7   108.05  3.000
 3VC  H9    C11  H8   107.68  3.000
 3VC  H9    C11  H7   107.82  3.000
 3VC  H8    C11  H7   108.64  3.000
 3VC  H9    C11  C10  111.19  3.000
 3VC  H8    C11  C10  110.89  3.000
 3VC  H7    C11  C10  110.51  3.000
 3VC  C2    C1   C5   116.67  3.000
 3VC  C2    C1   C10  122.39  3.000
 3VC  C5    C1   C10  120.79  3.000
 3VC  H10   C5   C4   118.36  3.000
 3VC  C4    C5   C1   121.27  3.000
 3VC  H10   C5   C1   120.36  3.000
 3VC  C3    C4   C9   119.41  3.000
 3VC  C3    C4   C5   117.34  3.000
 3VC  C9    C4   C5   123.24  3.000
 3VC  H11   C9   C8   120.03  3.000
 3VC  C8    C9   C4   120.54  3.000
 3VC  H11   C9   C4   119.43  3.000
 3VC  H12   C8   C7   119.90  3.000
 3VC  C7    C8   C9   118.83  3.000
 3VC  H12   C8   C9   121.27  3.000
 3VC  C6    C7   F1   119.37  3.000
 3VC  F1    C7   C8   117.61  3.000
 3VC  C6    C7   C8   123.01  3.000
 3VC  H13   C6   C3   119.91  3.000
 3VC  H13   C6   C7   121.64  3.000
 3VC  C3    C6   C7   118.45  3.000
 3VC  N1    C3   C6   118.84  3.000
 3VC  N1    C3   C4   121.41  3.000
 3VC  C6    C3   C4   119.75  3.000
 3VC  C2    N1   C3   120.12  3.000
 3VC  C12   C2   N1   113.78  3.000
 3VC  C12   C2   C1   123.06  3.000
 3VC  N1    C2   C1   123.16  3.000
 3VC  N2    C12  C13  122.32  3.000
 3VC  N2    C12  C2   117.98  3.000
 3VC  C13   C12  C2   119.68  3.000
 3VC  H14   C13  C14  120.95  3.000
 3VC  H14   C13  C12  120.35  3.000
 3VC  C14   C13  C12  118.70  3.000
 3VC  H15   C14  C15  120.77  3.000
 3VC  H15   C14  C13  120.30  3.000
 3VC  C15   C14  C13  118.93  3.000
 3VC  H16   C15  C16  120.37  3.000
 3VC  C16   C15  C14  118.10  3.000
 3VC  H16   C15  C14  121.53  3.000
 3VC  H17   C16  N2   116.36  3.000
 3VC  N2    C16  C15  123.31  3.000
 3VC  H17   C16  C15  120.33  3.000
 3VC  C16   N2   C12  118.64  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
 3VC  CONST_01  N6    C21  N5   C19    0.00  0.0  0
 3VC  CONST_02  C17   N4   C20  C19    0.00  0.0  0
 3VC  CONST_03  C21   N6   C20  C19    0.00  0.0  0
 3VC  CONST_04  C17   N3   C18  C19    0.00  0.0  0
 3VC  CONST_05  N4    C20  C19  N5   180.00  0.0  0
 3VC  CONST_06  N6    C20  C19  N5     0.00  0.0  0
 3VC  CONST_07  N3    C18  C19  N5   180.00  0.0  0
 3VC  CONST_08  C20   N6   C21  N5     0.00  0.0  0
 3VC  CONST_09  C20   C19  N5   C21    0.00  0.0  0
 3VC  CONST_10  C18   C19  N5   C21  180.00  0.0  0
 3VC  CONST_11  N4    C20  N6   C21  180.00  0.0  0
 3VC  CONST_12  C18   C19  C20  N6   180.00  0.0  0
 3VC  CONST_13  C17   N4   C20  N6   180.00  0.0  0
 3VC  CONST_14  N3    C18  C19  C20    0.00  0.0  0
 3VC  CONST_15  N3    C17  N4   C20    0.00  0.0  0
 3VC  CONST_16  C18   C19  C20  N4     0.00  0.0  0
 3VC  CONST_17  C18   N3   C17  N4     0.00  0.0  0
 3VC  CONST_18  C9    C4   C5   C1   180.00  0.0  0
 3VC  CONST_19  C3    C4   C5   C1     0.00  0.0  0
 3VC  CONST_20  C3    N1   C2   C1     0.00  0.0  0
 3VC  CONST_23  N1    C2   C1   C5     0.00  0.0  0
 3VC  CONST_24  C12   C2   C1   C5   180.00  0.0  0
 3VC  CONST_25  C8    C9   C4   C5   180.00  0.0  0
 3VC  CONST_26  C6    C3   C4   C5   180.00  0.0  0
 3VC  CONST_27  N1    C3   C4   C5     0.00  0.0  0
 3VC  CONST_28  C2    C1   C5   C4     0.00  0.0  0
 3VC  CONST_29  C7    C8   C9   C4     0.00  0.0  0
 3VC  CONST_30  C7    C6   C3   C4     0.00  0.0  0
 3VC  CONST_31  C2    N1   C3   C4     0.00  0.0  0
 3VC  CONST_32  C6    C3   C4   C9     0.00  0.0  0
 3VC  CONST_33  N1    C3   C4   C9   180.00  0.0  0
 3VC  CONST_34  C6    C7   C8   C9     0.00  0.0  0
 3VC  CONST_35  C3    C4   C9   C8     0.00  0.0  0
 3VC  CONST_36  C3    C6   C7   C8     0.00  0.0  0
 3VC  CONST_37  N1    C3   C6   C7   180.00  0.0  0
 3VC  CONST_38  C2    N1   C3   C6   180.00  0.0  0
 3VC  CONST_39  C12   C2   N1   C3   180.00  0.0  0
 3VC  CONST_42  C14   C13  C12  C2   180.00  0.0  0
 3VC  CONST_43  C16   N2   C12  C2   180.00  0.0  0
 3VC  CONST_44  C15   C14  C13  C12    0.00  0.0  0
 3VC  CONST_45  C15   C16  N2   C12    0.00  0.0  0
 3VC  CONST_46  C16   N2   C12  C13    0.00  0.0  0
 3VC  CONST_47  C16   C15  C14  C13    0.00  0.0  0
 3VC  CONST_48  N2    C12  C13  C14    0.00  0.0  0
 3VC  CONST_49  N2    C16  C15  C14    0.00  0.0  0
 3VC  CONST_50  N7    C18  C19  N5     0.00  0.0  0
 3VC  CONST_51  N7    C18  C19  C20  180.00  0.0  0
 3VC  CONST_52  N7    C18  N3   C17  180.00  0.0  0
 3VC  CONST_53  C4    C5   C1   C10  180.00  0.0  0
 3VC  CONST_54  N1    C2   C1   C10  180.00  0.0  0
 3VC  CONST_55  C12   C2   C1   C10    0.00  0.0  0
 3VC  CONST_56  F1    C7   C8   C9   180.00  0.0  0
 3VC  CONST_57  C3    C6   C7   F1   180.00  0.0  0
 3VC  CONST_58  H2    C21  N5   C19  180.00  0.0  0
 3VC  CONST_59  H161  N6   C20  C19  180.00  0.0  0
 3VC  CONST_60  H4    C17  N4   C20  180.00  0.0  0
 3VC  CONST_61  H11   C9   C4   C5     0.00  0.0  0
 3VC  CONST_62  H12   C8   C9   C4   180.00  0.0  0
 3VC  CONST_63  H13   C6   C3   C4   180.00  0.0  0
 3VC  CONST_64  H10   C5   C4   C9     0.00  0.0  0
 3VC  CONST_65  H14   C13  C12  C2     0.00  0.0  0
 3VC  CONST_66  H15   C14  C13  C12  180.00  0.0  0
 3VC  CONST_67  H17   C16  N2   C12  180.00  0.0  0
 3VC  CONST_68  H16   C15  C14  C13  180.00  0.0  0
 3VC  CONST_69  C10   N7   C18  C19  180.00  0.0  0
 3VC  CONST_70  C10   N7   C18  N3     0.00  0.0  0
 3VC  CONST_71  H5    N7   C18  C19    0.00  0.0  0

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
 3VC  chir_01  C10  N7  C11  C1  negativ

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
 3VC  plan-1  C2    0.020
 3VC  plan-1  C12   0.020
 3VC  plan-1  C13   0.020
 3VC  plan-1  C14   0.020
 3VC  plan-1  C15   0.020
 3VC  plan-1  C16   0.020
 3VC  plan-1  N2    0.020
 3VC  plan-1  H14   0.020
 3VC  plan-1  H15   0.020
 3VC  plan-1  H16   0.020
 3VC  plan-1  H17   0.020
 3VC  plan-2  C19   0.020
 3VC  plan-2  N5    0.020
 3VC  plan-2  C21   0.020
 3VC  plan-2  N6    0.020
 3VC  plan-2  C20   0.020
 3VC  plan-2  N4    0.020
 3VC  plan-2  C17   0.020
 3VC  plan-2  N3    0.020
 3VC  plan-2  C18   0.020
 3VC  plan-2  N7    0.020
 3VC  plan-2  H2    0.020
 3VC  plan-2  H4    0.020
 3VC  plan-2  H161  0.020
 3VC  plan-3  C10   0.020
 3VC  plan-3  C1    0.020
 3VC  plan-3  C5    0.020
 3VC  plan-3  C4    0.020
 3VC  plan-3  C9    0.020
 3VC  plan-3  C8    0.020
 3VC  plan-3  C7    0.020
 3VC  plan-3  F1    0.020
 3VC  plan-3  C6    0.020
 3VC  plan-3  C3    0.020
 3VC  plan-3  N1    0.020
 3VC  plan-3  C2    0.020
 3VC  plan-3  C12   0.020
 3VC  plan-3  H10   0.020
 3VC  plan-3  H11   0.020
 3VC  plan-3  H12   0.020
 3VC  plan-3  H13   0.020
 3VC  plan-4  C18   0.020
 3VC  plan-4  N7    0.020
 3VC  plan-4  C10   0.020
 3VC  plan-4  H5    0.020

