# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 00:47:42 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 6,7-difluoro-N-[(1S)-1-methyl-2,2-diphenylethyl]quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](Nc1ncnc2cc(F)c(F)cc12)C(c3ccccc3)c4ccccc4
#
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
 UNN  UNN  6,7-difluoro-N-[(1S)-1-methyl-2,2-diphenylethyl]quinazolin-4-amine  ligand  47  28  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UNN
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
 UNN  C1    C  CR16  0  -0.472  -0.3106   1.0829  -2.7804
 UNN  C2    C  CR6   0   0.418  -0.7252   1.1470  -4.0767
 UNN  C3    C  CR6   0   0.417  -0.2299   0.2475  -5.0316
 UNN  C4    C  CR16  0  -0.478   0.6726  -0.7135  -4.6901
 UNN  C5    C  CR66  0   0.251   1.1178  -0.8068  -3.3556
 UNN  N6    N  N     0  -0.469   2.0071  -1.7833  -3.0367
 UNN  C7    C  CR16  0   0.045   2.3729  -1.8261  -1.7868
 UNN  N8    N  N     0  -0.488   1.9931  -1.0239  -0.7883
 UNN  C9    C  CR6   0   0.575   1.1332  -0.0565  -1.0599
 UNN  C10   C  CR66  0  -0.007   0.6252   0.1040  -2.3999
 UNN  N11   N  NH1   0  -0.665   0.7448   0.7579  -0.0772
 UNN  C12   C  CH1   0  -0.080   1.1628   0.6548   1.3083
 UNN  C13   C  CR6   0   0.203  -1.1725  -0.2571   1.8096
 UNN  C14   C  CH1   0  -0.448  -0.0841   0.7183   2.2081
 UNN  C15   C  CR16  0  -0.317  -0.9009  -1.5501   1.3675
 UNN  C16   C  CR16  0  -0.243  -1.9326  -2.4250   1.0553
 UNN  C17   C  CR16  0  -0.272  -3.2560  -2.0241   1.1810
 UNN  C18   C  CR16  0  -0.240  -3.5386  -0.7372   1.6181
 UNN  C19   C  CR16  0  -0.309  -2.5037   0.1351   1.9266
 UNN  C20   C  CR6   0   0.193   0.2702   0.5494   3.6703
 UNN  C21   C  CR16  0  -0.327  -0.0217   1.5602   4.5808
 UNN  C22   C  CR16  0  -0.239   0.2794   1.4154   5.9296
 UNN  C23   C  CR16  0  -0.271   0.8837   0.2530   6.3856
 UNN  C24   C  CR16  0  -0.237   1.1813  -0.7623   5.4842
 UNN  C25   C  CR16  0  -0.305   0.8747  -0.6158   4.1395
 UNN  F28   F  F     0  -0.301  -1.6137   2.0620  -4.4697
 UNN  F29   F  F     0  -0.296  -0.6711   0.3550  -6.2835
 UNN  C31   C  CH3   0  -0.644   2.1628   1.7524   1.6511
 UNN  H1    H  HCR6  0   0.288  -0.7264   1.7967  -2.0810
 UNN  H4    H  HCR6  0   0.298   1.0480  -1.4085  -5.4298
 UNN  H7    H  HCR6  0   0.251   3.0781  -2.6046  -1.5121
 UNN  HN    H  HNH1  0   0.408   0.1371   1.5291  -0.2988
 UNN  H12   H  HCH1  0   0.266   1.6572  -0.3092   1.4159
 UNN  H14   H  HCH1  0   0.266  -0.4979   1.7272   2.0965
 UNN  H15   H  HCR6  0   0.245   0.1200  -1.8925   1.2518
 UNN  H16   H  HCR6  0   0.254  -1.6974  -3.4237   0.7099
 UNN  H17   H  HCR6  0   0.253  -4.0595  -2.7073   0.9373
 UNN  H18   H  HCR6  0   0.254  -4.5654  -0.4092   1.7172
 UNN  H19   H  HCR6  0   0.247  -2.7349   1.1388   2.2648
 UNN  H21   H  HCR6  0   0.250  -0.4904   2.4726   4.2306
 UNN  H22   H  HCR6  0   0.255   0.0409   2.2124   6.6222
 UNN  H23   H  HCR6  0   0.256   1.1199   0.1361   7.4353
 UNN  H24   H  HCR6  0   0.255   1.6509  -1.6738   5.8310
 UNN  H25   H  HCR6  0   0.249   1.1037  -1.4259   3.4576
 UNN  H311  H  HCH3  0   0.226   1.7060   2.7407   1.5684
 UNN  H312  H  HCH3  0   0.241   2.5328   1.6384   2.6693
 UNN  H313  H  HCH3  0   0.244   3.0172   1.7127   0.9759

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
 UNN  C1   C2    aromatic  1.363  0.020  1.363
 UNN  C1   C10   aromatic  1.407  0.020  1.407
 UNN  C1   H1    single    0.930  0.020  1.080
 UNN  C2   C3    aromatic  1.402  0.020  1.402
 UNN  C2   F28   single    1.335  0.020  1.335
 UNN  C3   C4    aromatic  1.362  0.020  1.362
 UNN  C3   F29   single    1.332  0.020  1.332
 UNN  C4   C5    aromatic  1.410  0.020  1.410
 UNN  C4   H4    single    0.930  0.020  1.080
 UNN  C5   N6    aromatic  1.359  0.020  1.359
 UNN  C5   C10   aromatic  1.409  0.020  1.409
 UNN  N6   C7    aromatic  1.303  0.020  1.303
 UNN  C7   N8    aromatic  1.336  0.020  1.336
 UNN  C7   H7    single    0.930  0.020  1.080
 UNN  N8   C9    aromatic  1.323  0.020  1.323
 UNN  C9   C10   aromatic  1.442  0.020  1.442
 UNN  C9   N11   single    1.334  0.020  1.334
 UNN  N11  C12   single    1.451  0.020  1.451
 UNN  N11  HN    single    0.860  0.020  1.020
 UNN  C12  C14   single    1.539  0.020  1.539
 UNN  C12  C31   single    1.524  0.020  1.524
 UNN  C12  H12   single    0.970  0.020  1.090
 UNN  C13  C14   single    1.515  0.020  1.515
 UNN  C13  C15   aromatic  1.393  0.020  1.393
 UNN  C13  C19   aromatic  1.393  0.020  1.393
 UNN  C14  C20   single    1.514  0.020  1.514
 UNN  C14  H14   single    0.970  0.020  1.090
 UNN  C15  C16   aromatic  1.388  0.020  1.388
 UNN  C15  H15   single    0.930  0.020  1.080
 UNN  C16  C17   aromatic  1.389  0.020  1.389
 UNN  C16  H16   single    0.930  0.020  1.080
 UNN  C17  C18   aromatic  1.388  0.020  1.388
 UNN  C17  H17   single    0.930  0.020  1.080
 UNN  C18  C19   aromatic  1.388  0.020  1.388
 UNN  C18  H18   single    0.930  0.020  1.080
 UNN  C19  H19   single    0.930  0.020  1.080
 UNN  C20  C21   aromatic  1.391  0.020  1.391
 UNN  C20  C25   aromatic  1.394  0.020  1.394
 UNN  C21  C22   aromatic  1.390  0.020  1.390
 UNN  C21  H21   single    0.930  0.020  1.080
 UNN  C22  C23   aromatic  1.387  0.020  1.387
 UNN  C22  H22   single    0.930  0.020  1.080
 UNN  C23  C24   aromatic  1.390  0.020  1.390
 UNN  C23  H23   single    0.930  0.020  1.080
 UNN  C24  C25   aromatic  1.387  0.020  1.387
 UNN  C24  H24   single    0.930  0.020  1.080
 UNN  C25  H25   single    0.930  0.020  1.080
 UNN  C31  H311  single    0.970  0.020  1.090
 UNN  C31  H312  single    0.970  0.020  1.090
 UNN  C31  H313  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
 UNN  H1    C1   C10   122.66  3.000
 UNN  H1    C1   C2    117.83  3.000
 UNN  C10   C1   C2    119.51  3.000
 UNN  F28   C2   C3    118.33  3.000
 UNN  F28   C2   C1    121.00  3.000
 UNN  C3    C2   C1    120.68  3.000
 UNN  F29   C3   C4    120.81  3.000
 UNN  F29   C3   C2    118.12  3.000
 UNN  C4    C3   C2    121.07  3.000
 UNN  H4    C4   C5    119.67  3.000
 UNN  H4    C4   C3    120.78  3.000
 UNN  C5    C4   C3    119.56  3.000
 UNN  C10   C5   N6    122.29  3.000
 UNN  C10   C5   C4    119.26  3.000
 UNN  N6    C5   C4    118.45  3.000
 UNN  C7    N6   C5    115.62  3.000
 UNN  H7    C7   N8    115.22  3.000
 UNN  H7    C7   N6    116.65  3.000
 UNN  N8    C7   N6    128.13  3.000
 UNN  C9    N8   C7    118.07  3.000
 UNN  N11   C9   C10   120.93  3.000
 UNN  N11   C9   N8    118.98  3.000
 UNN  C10   C9   N8    120.09  3.000
 UNN  C9    C10  C5    115.80  3.000
 UNN  C9    C10  C1    124.27  3.000
 UNN  C5    C10  C1    119.93  3.000
 UNN  HN    N11  C12   116.02  3.000
 UNN  HN    N11  C9    118.77  3.000
 UNN  C12   N11  C9    125.18  3.000
 UNN  H12   C12  C31   108.51  3.000
 UNN  H12   C12  C14   110.28  3.000
 UNN  C31   C12  C14   111.74  3.000
 UNN  H12   C12  N11   106.75  3.000
 UNN  C31   C12  N11   110.65  3.000
 UNN  C14   C12  N11   108.78  3.000
 UNN  C19   C13  C15   118.32  3.000
 UNN  C19   C13  C14   118.90  3.000
 UNN  C15   C13  C14   122.75  3.000
 UNN  H14   C14  C20   106.82  3.000
 UNN  H14   C14  C13   107.14  3.000
 UNN  C20   C14  C13   110.51  3.000
 UNN  H14   C14  C12   106.52  3.000
 UNN  C20   C14  C12   111.74  3.000
 UNN  C13   C14  C12   113.69  3.000
 UNN  H15   C15  C16   118.51  3.000
 UNN  H15   C15  C13   120.74  3.000
 UNN  C16   C15  C13   120.75  3.000
 UNN  H16   C16  C17   120.15  3.000
 UNN  H16   C16  C15   119.45  3.000
 UNN  C17   C16  C15   120.40  3.000
 UNN  H17   C17  C18   120.33  3.000
 UNN  H17   C17  C16   120.32  3.000
 UNN  C18   C17  C16   119.35  3.000
 UNN  H18   C18  C19   119.76  3.000
 UNN  H18   C18  C17   120.19  3.000
 UNN  C19   C18  C17   120.05  3.000
 UNN  H19   C19  C18   119.48  3.000
 UNN  H19   C19  C13   119.40  3.000
 UNN  C18   C19  C13   121.13  3.000
 UNN  C25   C20  C21   118.56  3.000
 UNN  C25   C20  C14   121.32  3.000
 UNN  C21   C20  C14   120.12  3.000
 UNN  H21   C21  C22   119.67  3.000
 UNN  H21   C21  C20   119.40  3.000
 UNN  C22   C21  C20   120.93  3.000
 UNN  H22   C22  C23   120.17  3.000
 UNN  H22   C22  C21   119.78  3.000
 UNN  C23   C22  C21   120.05  3.000
 UNN  H23   C23  C24   120.22  3.000
 UNN  H23   C23  C22   120.29  3.000
 UNN  C24   C23  C22   119.49  3.000
 UNN  H24   C24  C25   119.70  3.000
 UNN  H24   C24  C23   120.02  3.000
 UNN  C25   C24  C23   120.28  3.000
 UNN  H25   C25  C24   118.98  3.000
 UNN  H25   C25  C20   120.32  3.000
 UNN  C24   C25  C20   120.70  3.000
 UNN  H313  C31  H312  108.00  3.000
 UNN  H313  C31  H311  108.30  3.000
 UNN  H312  C31  H311  107.91  3.000
 UNN  H313  C31  C12   110.42  3.000
 UNN  H312  C31  C12   110.97  3.000
 UNN  H311  C31  C12   111.13  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
 UNN  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 UNN  CONST_02  C4   C5   C10  C1      0.00   0.0  0
 UNN  CONST_03  N6   C5   C10  C1    180.00   0.0  0
 UNN  CONST_04  N8   C9   C10  C1    180.00   0.0  0
 UNN  CONST_05  C5   C10  C1   C2      0.00   0.0  0
 UNN  CONST_06  C9   C10  C1   C2    180.00   0.0  0
 UNN  CONST_07  C5   C4   C3   C2      0.00   0.0  0
 UNN  CONST_08  C10  C1   C2   C3      0.00   0.0  0
 UNN  CONST_09  N6   C5   C4   C3    180.00   0.0  0
 UNN  CONST_10  C10  C5   C4   C3      0.00   0.0  0
 UNN  CONST_11  C7   N6   C5   C4    180.00   0.0  0
 UNN  CONST_12  C9   C10  C5   C4    180.00   0.0  0
 UNN  CONST_13  N8   C7   N6   C5      0.00   0.0  0
 UNN  CONST_14  N8   C9   C10  C5      0.00   0.0  0
 UNN  CONST_15  C9   C10  C5   N6      0.00   0.0  0
 UNN  CONST_16  C9   N8   C7   N6      0.00   0.0  0
 UNN  CONST_17  C10  C5   N6   C7      0.00   0.0  0
 UNN  CONST_18  C10  C9   N8   C7      0.00   0.0  0
 UNN  CONST_19  C17  C16  C15  C13     0.00   0.0  0
 UNN  CONST_20  C17  C18  C19  C13     0.00   0.0  0
 UNN  CONST_21  C18  C19  C13  C15     0.00   0.0  0
 UNN  CONST_22  C18  C17  C16  C15     0.00   0.0  0
 UNN  CONST_23  C19  C13  C15  C16     0.00   0.0  0
 UNN  CONST_24  C19  C18  C17  C16     0.00   0.0  0
 UNN  CONST_25  C23  C22  C21  C20     0.00   0.0  0
 UNN  CONST_26  C23  C24  C25  C20     0.00   0.0  0
 UNN  CONST_27  C24  C25  C20  C21     0.00   0.0  0
 UNN  CONST_28  C24  C23  C22  C21     0.00   0.0  0
 UNN  CONST_29  C25  C20  C21  C22     0.00   0.0  0
 UNN  CONST_30  C25  C24  C23  C22     0.00   0.0  0
 UNN  CONST_31  F29  C3   C2   C1    180.00   0.0  0
 UNN  CONST_32  N11  C9   C10  C1      0.00   0.0  0
 UNN  CONST_33  F28  C2   C3   C4    180.00   0.0  0
 UNN  CONST_34  F29  C3   C4   C5    180.00   0.0  0
 UNN  CONST_35  N11  C9   C10  C5    180.00   0.0  0
 UNN  CONST_36  N11  C9   N8   C7    180.00   0.0  0
 UNN  CONST_37  F28  C2   C1   C10   180.00   0.0  0
 UNN  CONST_38  C16  C15  C13  C14   180.00   0.0  0
 UNN  CONST_39  C18  C19  C13  C14   180.00   0.0  0
 UNN  CONST_40  C22  C21  C20  C14   180.00   0.0  0
 UNN  CONST_41  C24  C25  C20  C14   180.00   0.0  0
 UNN  CONST_42  H4   C4   C3   C2    180.00   0.0  0
 UNN  CONST_43  H1   C1   C2   C3    180.00   0.0  0
 UNN  CONST_44  H7   C7   N6   C5    180.00   0.0  0
 UNN  CONST_45  H16  C16  C15  C13   180.00   0.0  0
 UNN  CONST_46  H18  C18  C19  C13   180.00   0.0  0
 UNN  CONST_47  H19  C19  C13  C15   180.00   0.0  0
 UNN  CONST_48  H17  C17  C16  C15   180.00   0.0  0
 UNN  CONST_49  H15  C15  C16  C17   180.00   0.0  0
 UNN  CONST_50  H22  C22  C21  C20   180.00   0.0  0
 UNN  CONST_51  H24  C24  C25  C20   180.00   0.0  0
 UNN  CONST_52  H25  C25  C20  C21   180.00   0.0  0
 UNN  CONST_53  H23  C23  C22  C21   180.00   0.0  0
 UNN  CONST_54  H21  C21  C22  C23   180.00   0.0  0
 UNN  CONST_55  C12  N11  C9   N8      0.00   0.0  0
 UNN  CONST_56  C12  N11  C9   C10   180.00   0.0  0
 UNN  CONST_57  HN   N11  C9   N8    180.00   0.0  0
 UNN  Var_01    C21  C20  C14  C13  -112.75  30.0  2
 UNN  Var_02    C20  C14  C13  C15   -87.65  30.0  2

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
 UNN  chir_01  C12  N11  C14  C31  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
 UNN  plan-1  C13  0.020
 UNN  plan-1  C14  0.020
 UNN  plan-1  C15  0.020
 UNN  plan-1  C16  0.020
 UNN  plan-1  C17  0.020
 UNN  plan-1  C18  0.020
 UNN  plan-1  C19  0.020
 UNN  plan-1  H15  0.020
 UNN  plan-1  H16  0.020
 UNN  plan-1  H17  0.020
 UNN  plan-1  H18  0.020
 UNN  plan-1  H19  0.020
 UNN  plan-2  C14  0.020
 UNN  plan-2  C20  0.020
 UNN  plan-2  C21  0.020
 UNN  plan-2  C22  0.020
 UNN  plan-2  C23  0.020
 UNN  plan-2  C24  0.020
 UNN  plan-2  C25  0.020
 UNN  plan-2  H21  0.020
 UNN  plan-2  H22  0.020
 UNN  plan-2  H23  0.020
 UNN  plan-2  H24  0.020
 UNN  plan-2  H25  0.020
 UNN  plan-3  C1   0.020
 UNN  plan-3  C2   0.020
 UNN  plan-3  C3   0.020
 UNN  plan-3  C4   0.020
 UNN  plan-3  C5   0.020
 UNN  plan-3  N6   0.020
 UNN  plan-3  C7   0.020
 UNN  plan-3  N8   0.020
 UNN  plan-3  C9   0.020
 UNN  plan-3  C10  0.020
 UNN  plan-3  N11  0.020
 UNN  plan-3  F28  0.020
 UNN  plan-3  F29  0.020
 UNN  plan-3  H1   0.020
 UNN  plan-3  H4   0.020
 UNN  plan-3  H7   0.020
 UNN  plan-4  C9   0.020
 UNN  plan-4  N11  0.020
 UNN  plan-4  C12  0.020
 UNN  plan-4  HN   0.020

