# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 19:04:31 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: 1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4C(F)(F)F
#
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
 94F  94F  1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one  ligand  51  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 PERFECT
;

data_comp_94F
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
 94F  C31  C   CR16  0  -0.233   5.6569  -0.9049   1.6933
 94F  C30  C   CR16  0  -0.241   6.3095  -1.1296   0.4926
 94F  C32  C   CR16  0  -0.267   4.3336  -0.4883   1.6927
 94F  C29  C   CR16  0  -0.286   5.6399  -0.9380  -0.7072
 94F  C19  C   CR16  0  -0.267  -0.1348  -0.3705   0.7321
 94F  C5   C   CR16  0   0.052  -0.8560   3.6192   1.0649
 94F  C18  C   CR66  0  -0.015  -0.4369   1.0024   0.7002
 94F  C23  C   CR6   0   0.137   3.6518  -0.2935   0.4990
 94F  C22  C   CR6   0  -0.194   2.2357   0.1432   0.5603
 94F  C24  C   CR6   0  -0.240   4.3145  -0.5229  -0.7099
 94F  C3   C   CR66  0   0.080   0.6006   1.9519   0.7085
 94F  C2   C   CR6   0   0.543   1.9225   1.4732   0.5994
 94F  C20  C   CR6   0  -0.070   1.1690  -0.7759   0.6606
 94F  C7   C   CR6   0   0.535  -1.7677   1.5509   0.7537
 94F  C14  C   CH3   0  -0.650  -8.8189  -1.1626  -0.5561
 94F  C13  C   CH2   0  -0.599  -7.5977  -0.6413   0.1811
 94F  C12  C   C     0   0.569  -6.2983  -1.2376  -0.3284
 94F  C9   C   CH2   0  -0.344  -2.9774  -0.1604  -0.5309
 94F  C17  C   CH2   0  -0.294  -4.1626   1.2699   1.0089
 94F  C10  C   CH2   0  -0.306  -3.8616  -1.3348  -0.1587
 94F  C16  C   CH2   0  -0.318  -5.0595   0.0963   1.3779
 94F  C25  C   CT    0   1.067   3.5963  -0.3138  -2.0100
 94F  N4   N   N     0  -0.441   0.3857   3.2774   0.8686
 94F  N6   N   N     0  -0.462  -1.9376   2.8311   1.0062
 94F  N8   N   NT    0  -0.498  -2.8635   0.7644   0.5955
 94F  N11  N   NT    0  -0.467  -5.1542  -0.8547   0.2889
 94F  O15  O   O     0  -0.500  -6.2919  -2.0359  -1.2552
 94F  F1   F   F     0  -0.279   2.9030   2.3713   0.5680
 94F  F26  F   F     0  -0.299   4.3465  -0.6397  -3.0651
 94F  F27  F   F     0  -0.310   2.4779  -1.0471  -2.0892
 94F  F28  F   F     0  -0.312   3.2293   0.9654  -2.1774
 94F  CL   CL  CL    0  -0.097   1.5363  -2.4595   0.7176
 94F  H1   H   HCR6  0   0.274   6.1734  -1.0542   2.6319
 94F  H2   H   HCR6  0   0.274   7.3410  -1.4542   0.4827
 94F  H3   H   HCR6  0   0.271   3.8209  -0.3149   2.6298
 94F  H4   H   HCR6  0   0.277   6.1654  -1.1170  -1.6344
 94F  H5   H   HCR6  0   0.304  -0.9150  -1.1077   0.8516
 94F  H6   H   HCR6  0   0.261  -1.0526   4.6664   1.2684
 94F  H7   H   HCH3  0   0.227  -8.7774  -0.9365  -1.6205
 94F  H8   H   HCH3  0   0.227  -8.9275  -2.2409  -0.4460
 94F  H9   H   HCH3  0   0.232  -9.7165  -0.6957  -0.1521
 94F  H10  H   HCH2  0   0.266  -7.5509   0.4481   0.0956
 94F  H11  H   HCH2  0   0.268  -7.6969  -0.8492   1.2500
 94F  H12  H   HCH2  0   0.284  -2.0037  -0.5145  -0.8560
 94F  H13  H   HCH2  0   0.266  -3.4218   0.3727  -1.3802
 94F  H14  H   HCH2  0   0.240  -4.6280   1.8632   0.2128
 94F  H15  H   HCH2  0   0.273  -4.0467   1.9131   1.8782
 94F  H16  H   HCH2  0   0.275  -3.9886  -1.9863  -1.0184
 94F  H17  H   HCH2  0   0.251  -3.3898  -1.9180   0.6395
 94F  H18  H   HCH2  0   0.253  -4.6471  -0.4058   2.2586
 94F  H19  H   HCH2  0   0.283  -6.0377   0.4772   1.6537

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
 94F  O15  C12  double    1.223  0.020  1.223
 94F  F26  C25  single    1.335  0.020  1.335
 94F  F28  C25  single    1.341  0.020  1.341
 94F  F27  C25  single    1.340  0.020  1.340
 94F  C14  C13  single    1.519  0.020  1.519
 94F  C10  N11  single    1.450  0.020  1.450
 94F  C10  C9   single    1.516  0.020  1.516
 94F  C25  C24  single    1.500  0.020  1.500
 94F  C12  C13  single    1.518  0.020  1.518
 94F  C12  N11  single    1.355  0.020  1.355
 94F  N11  C16  single    1.449  0.020  1.449
 94F  C9   N8   single    1.462  0.020  1.462
 94F  C24  C29  aromatic  1.389  0.020  1.389
 94F  C24  C23  aromatic  1.398  0.020  1.398
 94F  C29  C30  aromatic  1.387  0.020  1.387
 94F  N6   C5   aromatic  1.340  0.020  1.340
 94F  N6   C7   aromatic  1.316  0.020  1.316
 94F  C5   N4   aromatic  1.303  0.020  1.303
 94F  C16  C17  single    1.522  0.020  1.522
 94F  C17  N8   single    1.454  0.020  1.454
 94F  N8   C7   single    1.358  0.020  1.358
 94F  C7   C18  aromatic  1.440  0.020  1.440
 94F  N4   C3   aromatic  1.352  0.020  1.352
 94F  C3   C18  aromatic  1.406  0.020  1.406
 94F  C3   C2   aromatic  1.410  0.020  1.410
 94F  C18  C19  aromatic  1.406  0.020  1.406
 94F  F1   C2   single    1.330  0.020  1.330
 94F  C19  C20  aromatic  1.367  0.020  1.367
 94F  C2   C22  aromatic  1.367  0.020  1.367
 94F  C20  C22  aromatic  1.412  0.020  1.412
 94F  C20  CL   single    1.724  0.020  1.724
 94F  C22  C23  single    1.483  0.020  1.483
 94F  C23  C32  aromatic  1.388  0.020  1.388
 94F  C30  C31  aromatic  1.385  0.020  1.385
 94F  C32  C31  aromatic  1.387  0.020  1.387
 94F  C31  H1   single    0.930  0.020  1.080
 94F  C30  H2   single    0.930  0.020  1.080
 94F  C32  H3   single    0.930  0.020  1.080
 94F  C29  H4   single    0.930  0.020  1.080
 94F  C19  H5   single    0.930  0.020  1.080
 94F  C5   H6   single    0.930  0.020  1.080
 94F  C14  H7   single    0.970  0.020  1.090
 94F  C14  H8   single    0.970  0.020  1.090
 94F  C14  H9   single    0.970  0.020  1.090
 94F  C13  H10  single    0.970  0.020  1.090
 94F  C13  H11  single    0.970  0.020  1.090
 94F  C9   H12  single    0.970  0.020  1.090
 94F  C9   H13  single    0.970  0.020  1.090
 94F  C17  H14  single    0.970  0.020  1.090
 94F  C17  H15  single    0.970  0.020  1.090
 94F  C10  H16  single    0.970  0.020  1.090
 94F  C10  H17  single    0.970  0.020  1.090
 94F  C16  H18  single    0.970  0.020  1.090
 94F  C16  H19  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
 94F  H1   C31  C32  119.82  3.000
 94F  H1   C31  C30  120.33  3.000
 94F  C32  C31  C30  119.85  3.000
 94F  H2   C30  C29  119.60  3.000
 94F  H2   C30  C31  120.41  3.000
 94F  C29  C30  C31  120.00  3.000
 94F  H3   C32  C23  119.30  3.000
 94F  H3   C32  C31  119.97  3.000
 94F  C23  C32  C31  120.72  3.000
 94F  H4   C29  C24  120.79  3.000
 94F  H4   C29  C30  118.97  3.000
 94F  C24  C29  C30  120.24  3.000
 94F  H5   C19  C20  119.49  3.000
 94F  H5   C19  C18  120.91  3.000
 94F  C20  C19  C18  119.55  3.000
 94F  H6   C5   N6   115.46  3.000
 94F  H6   C5   N4   117.02  3.000
 94F  N6   C5   N4   127.49  3.000
 94F  C7   C18  C3   115.10  3.000
 94F  C3   C18  C19  120.03  3.000
 94F  C7   C18  C19  124.72  3.000
 94F  C24  C23  C22  122.46  3.000
 94F  C22  C23  C32  118.33  3.000
 94F  C24  C23  C32  119.20  3.000
 94F  C20  C22  C2   117.27  3.000
 94F  C20  C22  C23  122.19  3.000
 94F  C2   C22  C23  120.43  3.000
 94F  C25  C24  C23  119.99  3.000
 94F  C23  C24  C29  119.99  3.000
 94F  C25  C24  C29  120.02  3.000
 94F  N4   C3   C2   119.40  3.000
 94F  C2   C3   C18  117.51  3.000
 94F  N4   C3   C18  123.03  3.000
 94F  F1   C2   C3   117.63  3.000
 94F  F1   C2   C22  119.17  3.000
 94F  C3   C2   C22  123.19  3.000
 94F  CL   C20  C22  118.50  3.000
 94F  CL   C20  C19  119.40  3.000
 94F  C22  C20  C19  122.09  3.000
 94F  N8   C7   N6   118.79  3.000
 94F  N8   C7   C18  121.37  3.000
 94F  N6   C7   C18  119.79  3.000
 94F  H9   C14  H8   107.73  3.000
 94F  H9   C14  H7   107.75  3.000
 94F  H8   C14  H7   107.95  3.000
 94F  H9   C14  C13  109.59  3.000
 94F  H8   C14  C13  111.77  3.000
 94F  H7   C14  C13  111.88  3.000
 94F  H11  C13  H10  105.65  3.000
 94F  H11  C13  C12  109.34  3.000
 94F  H10  C13  C12  109.17  3.000
 94F  H11  C13  C14  109.65  3.000
 94F  H10  C13  C14  109.78  3.000
 94F  C12  C13  C14  112.99  3.000
 94F  O15  C12  N11  121.68  3.000
 94F  N11  C12  C13  117.31  3.000
 94F  O15  C12  C13  121.01  3.000
 94F  H13  C9   H12  106.85  3.000
 94F  H13  C9   N8   108.71  3.000
 94F  H12  C9   N8   111.54  3.000
 94F  H13  C9   C10  109.28  3.000
 94F  H12  C9   C10  110.10  3.000
 94F  N8   C9   C10  110.26  3.000
 94F  H15  C17  H14  107.79  3.000
 94F  H15  C17  N8   109.73  3.000
 94F  H14  C17  N8   111.15  3.000
 94F  H15  C17  C16  108.96  3.000
 94F  H14  C17  C16  110.07  3.000
 94F  N8   C17  C16  109.10  3.000
 94F  H17  C10  H16  107.93  3.000
 94F  H17  C10  N11  109.60  3.000
 94F  H16  C10  N11  109.81  3.000
 94F  H17  C10  C9   109.88  3.000
 94F  H16  C10  C9   109.78  3.000
 94F  N11  C10  C9   109.82  3.000
 94F  H19  C16  H18  107.23  3.000
 94F  H19  C16  N11  111.24  3.000
 94F  H18  C16  N11  109.17  3.000
 94F  H19  C16  C17  108.78  3.000
 94F  H18  C16  C17  109.07  3.000
 94F  N11  C16  C17  111.24  3.000
 94F  F28  C25  F27  106.63  3.000
 94F  F27  C25  F26  106.78  3.000
 94F  F28  C25  F26  106.73  3.000
 94F  F27  C25  C24  112.00  3.000
 94F  F28  C25  C24  111.85  3.000
 94F  F26  C25  C24  112.45  3.000
 94F  C3   N4   C5   115.25  3.000
 94F  C7   N6   C5   118.46  3.000
 94F  C17  N8   C9   111.68  3.000
 94F  C17  N8   C7   119.11  3.000
 94F  C9   N8   C7   121.27  3.000
 94F  C16  N11  C10  113.02  3.000
 94F  C16  N11  C12  125.66  3.000
 94F  C10  N11  C12  121.23  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
 94F  CONST_01  C24  C29  C30  C31     0.00   0.0  0
 94F  CONST_02  C24  C23  C32  C31     0.00   0.0  0
 94F  CONST_03  C22  C23  C32  C31   180.00   0.0  0
 94F  CONST_04  C23  C24  C29  C30     0.00   0.0  0
 94F  CONST_05  C23  C32  C31  C30     0.00   0.0  0
 94F  CONST_06  C29  C24  C23  C32     0.00   0.0  0
 94F  CONST_09  C29  C30  C31  C32     0.00   0.0  0
 94F  CONST_10  C22  C23  C24  C29   180.00   0.0  0
 94F  CONST_11  N6   C7   C18  C19   180.00   0.0  0
 94F  CONST_12  N4   C3   C18  C19   180.00   0.0  0
 94F  CONST_13  C2   C3   C18  C19     0.00   0.0  0
 94F  CONST_14  C2   C22  C20  C19     0.00   0.0  0
 94F  CONST_15  C23  C22  C20  C19   180.00   0.0  0
 94F  CONST_16  C18  C7   N6   C5      0.00   0.0  0
 94F  CONST_17  C18  C3   N4   C5      0.00   0.0  0
 94F  CONST_18  C2   C3   N4   C5    180.00   0.0  0
 94F  CONST_19  C22  C2   C3   C18     0.00   0.0  0
 94F  CONST_20  C22  C20  C19  C18     0.00   0.0  0
 94F  CONST_21  C3   C2   C22  C23   180.00   0.0  0
 94F  CONST_22  N4   C3   C2   C22   180.00   0.0  0
 94F  CONST_25  N6   C5   N4   C3      0.00   0.0  0
 94F  CONST_26  N6   C7   C18  C3      0.00   0.0  0
 94F  CONST_27  C20  C19  C18  C3      0.00   0.0  0
 94F  CONST_28  C20  C22  C2   C3      0.00   0.0  0
 94F  CONST_29  C7   C18  C3   C2    180.00   0.0  0
 94F  CONST_30  C7   C18  C19  C20   180.00   0.0  0
 94F  CONST_31  N4   C5   N6   C7      0.00   0.0  0
 94F  CONST_32  N4   C3   C18  C7      0.00   0.0  0
 94F  CONST_33  N8   C7   C18  C19     0.00   0.0  0
 94F  CONST_34  N8   C7   N6   C5    180.00   0.0  0
 94F  CONST_35  N8   C7   C18  C3    180.00   0.0  0
 94F  CONST_36  C25  C24  C29  C30   180.00   0.0  0
 94F  CONST_37  C25  C24  C23  C32   180.00   0.0  0
 94F  CONST_38  F1   C2   C3   C18   180.00   0.0  0
 94F  CONST_39  CL   C20  C19  C18   180.00   0.0  0
 94F  CONST_40  F1   C2   C22  C23     0.00   0.0  0
 94F  CONST_41  CL   C20  C22  C23     0.00   0.0  0
 94F  CONST_42  C25  C24  C23  C22     0.00   0.0  0
 94F  CONST_43  CL   C20  C22  C2    180.00   0.0  0
 94F  CONST_44  F1   C2   C22  C20   180.00   0.0  0
 94F  CONST_45  F1   C2   C3   N4      0.00   0.0  0
 94F  CONST_46  H4   C29  C30  C31   180.00   0.0  0
 94F  CONST_47  H3   C32  C31  C30   180.00   0.0  0
 94F  CONST_48  H2   C30  C31  C32   180.00   0.0  0
 94F  CONST_49  H1   C31  C30  C29   180.00   0.0  0
 94F  CONST_50  H5   C19  C20  C22   180.00   0.0  0
 94F  CONST_51  H6   C5   N4   C3    180.00   0.0  0
 94F  CONST_52  C10  N11  C12  C13   180.00   0.0  0
 94F  CONST_53  C16  N11  C12  C13     0.00   0.0  0
 94F  CONST_54  O15  C12  N11  C10     0.00   0.0  0
 94F  CONST_55  O15  C12  N11  C16   180.00   0.0  0
 94F  Var_01    C9   N8   C7   C18   -50.14  30.0  1
 94F  Var_02    C10  C9   N8   C7    152.40  30.0  1
 94F  Var_03    C16  C17  N8   C7   -152.80  30.0  1
 94F  Var_04    C16  N11  C10  C9    -55.16  30.0  1
 94F  Var_05    C10  N11  C16  C17    55.45  30.0  1
 94F  Var_06    N11  C10  C9   N8     55.86  30.0  1
 94F  Var_07    N11  C16  C17  N8    -55.25  30.0  1
 94F  Var_08    F26  C25  C24  C29     3.46  30.0  2
 94F  Var_09    N11  C12  C13  C14  -178.58  30.0  2
 94F  Var_10    H7   C14  C13  C12   -60.19  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
 94F  plan-1  C31  0.020
 94F  plan-1  C30  0.020
 94F  plan-1  C32  0.020
 94F  plan-1  C29  0.020
 94F  plan-1  C23  0.020
 94F  plan-1  C22  0.020
 94F  plan-1  C24  0.020
 94F  plan-1  C25  0.020
 94F  plan-1  H1   0.020
 94F  plan-1  H2   0.020
 94F  plan-1  H3   0.020
 94F  plan-1  H4   0.020
 94F  plan-2  C19  0.020
 94F  plan-2  C5   0.020
 94F  plan-2  C18  0.020
 94F  plan-2  C23  0.020
 94F  plan-2  C22  0.020
 94F  plan-2  C3   0.020
 94F  plan-2  C2   0.020
 94F  plan-2  C20  0.020
 94F  plan-2  C7   0.020
 94F  plan-2  N4   0.020
 94F  plan-2  N6   0.020
 94F  plan-2  N8   0.020
 94F  plan-2  F1   0.020
 94F  plan-2  CL   0.020
 94F  plan-2  H5   0.020
 94F  plan-2  H6   0.020
 94F  plan-3  C13  0.020
 94F  plan-3  C12  0.020
 94F  plan-3  C10  0.020
 94F  plan-3  C16  0.020
 94F  plan-3  N11  0.020
 94F  plan-3  O15  0.020

