# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 17:07:49 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4ccccc4F
#
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
 8ZG  8ZG  1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one  ligand  48  28  .  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_8ZG
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
 8ZG  C13   C   CR6   0   0.181  -2.8491  -0.3008   0.1258
 8ZG  C15   C   CR16  0  -0.258  -4.8851  -0.5803   1.5438
 8ZG  C17   C   CR16  0  -0.242  -6.9080   0.6285   1.0794
 8ZG  C21   C   CR6   0  -0.118  -1.8045   0.6485   0.2015
 8ZG  C22   C   CR16  0  -0.235  -0.5083   0.3157  -0.0857
 8ZG  C26   C   CH2   0  -0.303   3.3285   1.1543   0.6129
 8ZG  C28   C   CH3   0  -0.649   8.2943   1.2020   0.2981
 8ZG  O01   O   O     0  -0.501   5.8710   1.7013   1.5272
 8ZG  N03   N   NT    0  -0.468   4.5581   0.8470  -0.0914
 8ZG  C04   C   CH2   0  -0.316   4.3344   0.2057  -1.3717
 8ZG  C05   C   CH2   0  -0.294   3.4844  -1.0465  -1.2171
 8ZG  N06   N   NT    0  -0.499   2.2397  -0.6993  -0.5508
 8ZG  C07   C   CR6   0   0.530   1.1376  -1.4641  -0.7818
 8ZG  N08   N   N     0  -0.465   1.2951  -2.6324  -1.3658
 8ZG  C09   C   CR16  0   0.044   0.2190  -3.4164  -1.5241
 8ZG  N10   N   N     0  -0.451  -1.0006  -3.1769  -1.1378
 8ZG  C11   C   CR66  0   0.273  -1.2214  -1.9427  -0.6175
 8ZG  C12   C   CR16  0  -0.372  -2.5393  -1.5735  -0.2853
 8ZG  C14   C   CR6   0  -0.166  -4.2458   0.0356   0.4708
 8ZG  C16   C   CR16  0  -0.257  -6.2059  -0.2870   1.8511
 8ZG  C18   C   CR16  0  -0.404  -6.2959   1.2475  -0.0022
 8ZG  C19   C   CR6   0   0.540  -4.9817   0.9367  -0.2849
 8ZG  F20   F   F     0  -0.301  -4.3931   1.5117  -1.3434
 8ZG  C23   C   CR66  0  -0.034  -0.1855  -1.0015  -0.4570
 8ZG  CL24  CL  CL    0  -0.111  -2.1603   2.2683   0.6900
 8ZG  C25   C   CH2   0  -0.343   2.4862  -0.0991   0.7588
 8ZG  C27   C   CH2   0  -0.599   6.9960   0.7915  -0.3747
 8ZG  H1    H   HCR6  0   0.270  -4.3319  -1.2896   2.1462
 8ZG  H2    H   HCR6  0   0.273  -7.9379   0.8628   1.3125
 8ZG  H3    H   HCR6  0   0.299   0.2516   1.0832  -0.0540
 8ZG  H4    H   HCH2  0   0.274   3.5580   1.5566   1.5955
 8ZG  H5    H   HCH2  0   0.249   2.7694   1.9150   0.0569
 8ZG  H6    H   HCH3  0   0.227   8.3446   2.2783   0.4588
 8ZG  H7    H   HCH3  0   0.227   8.4261   0.7116   1.2617
 8ZG  H8    H   HCH3  0   0.231   9.1369   0.9221  -0.3338
 8ZG  H9    H   HCH2  0   0.251   3.8257   0.9055  -2.0431
 8ZG  H10   H   HCH2  0   0.282   5.2741  -0.0687  -1.8409
 8ZG  H11   H   HCH2  0   0.271   3.2730  -1.4532  -2.2032
 8ZG  H12   H   HCH2  0   0.238   4.0358  -1.8063  -0.6499
 8ZG  H13   H   HCR6  0   0.257   0.4061  -4.3706  -2.0056
 8ZG  H14   H   HCR6  0   0.272  -3.3221  -2.3133  -0.3936
 8ZG  H15   H   HCR6  0   0.266  -6.6839  -0.7717   2.6913
 8ZG  H16   H   HCR6  0   0.283  -6.8322   1.9546  -0.6211
 8ZG  H17   H   HCH2  0   0.263   3.0231  -0.8235   1.3843
 8ZG  H18   H   HCH2  0   0.281   1.5572   0.1347   1.2704
 8ZG  H19   H   HCH2  0   0.267   6.9275   1.2627  -1.3591
 8ZG  H20   H   HCH2  0   0.266   7.0017  -0.2858  -0.5633
 8ZG  C02   C   C     0   0.570   5.7667   1.1523   0.4390

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
 8ZG  C04  C05   single    1.521  0.020  1.521
 8ZG  C04  N03   single    1.449  0.020  1.449
 8ZG  C05  N06   single    1.454  0.020  1.454
 8ZG  C27  C28   single    1.519  0.020  1.519
 8ZG  C27  C02   single    1.518  0.020  1.518
 8ZG  N03  C02   single    1.355  0.020  1.355
 8ZG  N03  C26   single    1.450  0.020  1.450
 8ZG  C02  O01   double    1.223  0.020  1.223
 8ZG  N06  C07   single    1.361  0.020  1.361
 8ZG  N06  C25   single    1.462  0.020  1.462
 8ZG  N08  C07   aromatic  1.316  0.020  1.316
 8ZG  N08  C09   aromatic  1.341  0.020  1.341
 8ZG  C07  C23   aromatic  1.439  0.020  1.439
 8ZG  C09  N10   aromatic  1.302  0.020  1.302
 8ZG  C26  C25   single    1.517  0.020  1.517
 8ZG  C23  C22   aromatic  1.406  0.020  1.406
 8ZG  C23  C11   aromatic  1.409  0.020  1.409
 8ZG  C22  C21   aromatic  1.369  0.020  1.369
 8ZG  N10  C11   aromatic  1.357  0.020  1.357
 8ZG  C11  C12   aromatic  1.408  0.020  1.408
 8ZG  C21  CL24  single    1.729  0.020  1.729
 8ZG  C21  C13   aromatic  1.413  0.020  1.413
 8ZG  C15  C16   aromatic  1.387  0.020  1.387
 8ZG  C15  C14   aromatic  1.393  0.020  1.393
 8ZG  C12  C13   aromatic  1.373  0.020  1.373
 8ZG  C13  C14   single    1.477  0.020  1.477
 8ZG  C16  C17   aromatic  1.388  0.020  1.388
 8ZG  C14  C19   aromatic  1.387  0.020  1.387
 8ZG  C17  C18   aromatic  1.388  0.020  1.388
 8ZG  C19  C18   aromatic  1.380  0.020  1.380
 8ZG  C19  F20   single    1.341  0.020  1.341
 8ZG  C15  H1    single    0.930  0.020  1.080
 8ZG  C17  H2    single    0.930  0.020  1.080
 8ZG  C22  H3    single    0.930  0.020  1.080
 8ZG  C26  H4    single    0.970  0.020  1.090
 8ZG  C26  H5    single    0.970  0.020  1.090
 8ZG  C28  H6    single    0.970  0.020  1.090
 8ZG  C28  H7    single    0.970  0.020  1.090
 8ZG  C28  H8    single    0.970  0.020  1.090
 8ZG  C04  H9    single    0.970  0.020  1.090
 8ZG  C04  H10   single    0.970  0.020  1.090
 8ZG  C05  H11   single    0.970  0.020  1.090
 8ZG  C05  H12   single    0.970  0.020  1.090
 8ZG  C09  H13   single    0.930  0.020  1.080
 8ZG  C12  H14   single    0.930  0.020  1.080
 8ZG  C16  H15   single    0.930  0.020  1.080
 8ZG  C18  H16   single    0.930  0.020  1.080
 8ZG  C25  H17   single    0.970  0.020  1.090
 8ZG  C25  H18   single    0.970  0.020  1.090
 8ZG  C27  H19   single    0.970  0.020  1.090
 8ZG  C27  H20   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
 8ZG  C14   C13  C12  119.62  3.000
 8ZG  C14   C13  C21  122.22  3.000
 8ZG  C12   C13  C21  118.15  3.000
 8ZG  H1    C15  C16  120.11  3.000
 8ZG  H1    C15  C14  118.94  3.000
 8ZG  C16   C15  C14  120.94  3.000
 8ZG  H2    C17  C18  119.42  3.000
 8ZG  H2    C17  C16  120.31  3.000
 8ZG  C18   C17  C16  120.28  3.000
 8ZG  CL24  C21  C22  118.81  3.000
 8ZG  CL24  C21  C13  119.49  3.000
 8ZG  C22   C21  C13  121.69  3.000
 8ZG  H3    C22  C23  120.78  3.000
 8ZG  H3    C22  C21  119.16  3.000
 8ZG  C23   C22  C21  120.03  3.000
 8ZG  H5    C26  H4   108.04  3.000
 8ZG  H5    C26  C25  109.82  3.000
 8ZG  H4    C26  C25  109.65  3.000
 8ZG  H5    C26  N03  109.47  3.000
 8ZG  H4    C26  N03  109.80  3.000
 8ZG  C25   C26  N03  110.03  3.000
 8ZG  H8    C28  H7   107.68  3.000
 8ZG  H8    C28  H6   107.68  3.000
 8ZG  H7    C28  H6   107.98  3.000
 8ZG  H8    C28  C27  109.55  3.000
 8ZG  H7    C28  C27  111.94  3.000
 8ZG  H6    C28  C27  111.83  3.000
 8ZG  C04   N03  C02  125.68  3.000
 8ZG  C02   N03  C26  121.24  3.000
 8ZG  C04   N03  C26  113.08  3.000
 8ZG  H10   C04  H9   107.38  3.000
 8ZG  H10   C04  C05  108.63  3.000
 8ZG  H9    C04  C05  109.19  3.000
 8ZG  H10   C04  N03  111.11  3.000
 8ZG  H9    C04  N03  109.30  3.000
 8ZG  C05   C04  N03  111.14  3.000
 8ZG  H12   C05  H11  107.91  3.000
 8ZG  H12   C05  N06  111.03  3.000
 8ZG  H11   C05  N06  109.79  3.000
 8ZG  H12   C05  C04  109.99  3.000
 8ZG  H11   C05  C04  108.92  3.000
 8ZG  N06   C05  C04  109.17  3.000
 8ZG  C25   N06  C07  121.29  3.000
 8ZG  C25   N06  C05  111.37  3.000
 8ZG  C07   N06  C05  118.77  3.000
 8ZG  C23   C07  N08  119.73  3.000
 8ZG  C23   C07  N06  121.71  3.000
 8ZG  N08   C07  N06  118.51  3.000
 8ZG  C09   N08  C07  118.40  3.000
 8ZG  H13   C09  N10  117.07  3.000
 8ZG  H13   C09  N08  115.35  3.000
 8ZG  N10   C09  N08  127.55  3.000
 8ZG  C11   N10  C09  115.69  3.000
 8ZG  C23   C11  C12  119.08  3.000
 8ZG  C12   C11  N10  118.75  3.000
 8ZG  C23   C11  N10  122.11  3.000
 8ZG  H14   C12  C11  118.29  3.000
 8ZG  H14   C12  C13  120.02  3.000
 8ZG  C11   C12  C13  121.66  3.000
 8ZG  C19   C14  C15  117.61  3.000
 8ZG  C19   C14  C13  121.48  3.000
 8ZG  C15   C14  C13  120.88  3.000
 8ZG  H15   C16  C17  120.27  3.000
 8ZG  H15   C16  C15  119.87  3.000
 8ZG  C17   C16  C15  119.86  3.000
 8ZG  H16   C18  C19  120.14  3.000
 8ZG  H16   C18  C17  121.23  3.000
 8ZG  C19   C18  C17  118.63  3.000
 8ZG  F20   C19  C18  118.90  3.000
 8ZG  F20   C19  C14  118.41  3.000
 8ZG  C18   C19  C14  122.68  3.000
 8ZG  C11   C23  C07  115.82  3.000
 8ZG  C11   C23  C22  119.16  3.000
 8ZG  C07   C23  C22  124.88  3.000
 8ZG  H18   C25  H17  106.99  3.000
 8ZG  H18   C25  N06  111.48  3.000
 8ZG  H17   C25  N06  108.79  3.000
 8ZG  H18   C25  C26  110.02  3.000
 8ZG  H17   C25  C26  109.18  3.000
 8ZG  N06   C25  C26  110.29  3.000
 8ZG  H20   C27  H19  105.64  3.000
 8ZG  H20   C27  C02  109.31  3.000
 8ZG  H19   C27  C02  109.24  3.000
 8ZG  H20   C27  C28  109.77  3.000
 8ZG  H19   C27  C28  109.63  3.000
 8ZG  C02   C27  C28  112.99  3.000
 8ZG  C27   C02  N03  117.33  3.000
 8ZG  N03   C02  O01  121.70  3.000
 8ZG  C27   C02  O01  120.97  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
 8ZG  CONST_01  C23   C22  C21  C13    0.00   0.0  0
 8ZG  CONST_02  C23   C11  C12  C13    0.00   0.0  0
 8ZG  CONST_03  N10   C11  C12  C13  180.00   0.0  0
 8ZG  CONST_04  C16   C15  C14  C13  180.00   0.0  0
 8ZG  CONST_05  C18   C19  C14  C13  180.00   0.0  0
 8ZG  CONST_06  C18   C17  C16  C15    0.00   0.0  0
 8ZG  CONST_09  C18   C19  C14  C15    0.00   0.0  0
 8ZG  CONST_10  C14   C15  C16  C17    0.00   0.0  0
 8ZG  CONST_11  C14   C19  C18  C17    0.00   0.0  0
 8ZG  CONST_12  C07   C23  C22  C21  180.00   0.0  0
 8ZG  CONST_13  C11   C23  C22  C21    0.00   0.0  0
 8ZG  CONST_14  C11   C12  C13  C21    0.00   0.0  0
 8ZG  CONST_16  N08   C07  C23  C22  180.00   0.0  0
 8ZG  CONST_17  N10   C11  C23  C22  180.00   0.0  0
 8ZG  CONST_18  C12   C11  C23  C22    0.00   0.0  0
 8ZG  CONST_19  C12   C13  C21  C22    0.00   0.0  0
 8ZG  CONST_20  C14   C13  C21  C22  180.00   0.0  0
 8ZG  CONST_21  N10   C09  N08  C07    0.00   0.0  0
 8ZG  CONST_22  N10   C11  C23  C07    0.00   0.0  0
 8ZG  CONST_23  C12   C11  C23  C07  180.00   0.0  0
 8ZG  CONST_24  C11   C23  C07  N08    0.00   0.0  0
 8ZG  CONST_25  C11   N10  C09  N08    0.00   0.0  0
 8ZG  CONST_26  C23   C07  N08  C09    0.00   0.0  0
 8ZG  CONST_27  C23   C11  N10  C09    0.00   0.0  0
 8ZG  CONST_28  C12   C11  N10  C09  180.00   0.0  0
 8ZG  CONST_29  C14   C13  C12  C11  180.00   0.0  0
 8ZG  CONST_31  C19   C14  C15  C16    0.00   0.0  0
 8ZG  CONST_32  C19   C18  C17  C16    0.00   0.0  0
 8ZG  CONST_33  N06   C07  C23  C22    0.00   0.0  0
 8ZG  CONST_34  C09   N08  C07  N06  180.00   0.0  0
 8ZG  CONST_35  C11   C23  C07  N06  180.00   0.0  0
 8ZG  CONST_36  F20   C19  C14  C13    0.00   0.0  0
 8ZG  CONST_37  F20   C19  C14  C15  180.00   0.0  0
 8ZG  CONST_38  F20   C19  C18  C17  180.00   0.0  0
 8ZG  CONST_39  CL24  C21  C13  C12  180.00   0.0  0
 8ZG  CONST_40  CL24  C21  C13  C14    0.00   0.0  0
 8ZG  CONST_41  CL24  C21  C22  C23  180.00   0.0  0
 8ZG  CONST_42  H3    C22  C21  C13  180.00   0.0  0
 8ZG  CONST_43  H1    C15  C14  C13    0.00   0.0  0
 8ZG  CONST_44  H2    C17  C16  C15  180.00   0.0  0
 8ZG  CONST_45  H14   C12  C13  C21  180.00   0.0  0
 8ZG  CONST_46  H13   C09  N08  C07  180.00   0.0  0
 8ZG  CONST_47  H15   C16  C15  C14  180.00   0.0  0
 8ZG  CONST_48  H16   C18  C19  C14  180.00   0.0  0
 8ZG  CONST_49  C27   C02  N03  C26  180.00   0.0  0
 8ZG  CONST_50  O01   C02  N03  C26    0.00   0.0  0
 8ZG  CONST_51  C04   N03  C02  O01  180.00   0.0  0
 8ZG  CONST_52  C27   C02  N03  C04    0.00   0.0  0
 8ZG  Var_01    C05   C04  N03  C26  -55.16  30.0  1
 8ZG  Var_02    C05   N06  C25  C26   59.11  30.0  1
 8ZG  Var_03    N06   C05  C04  N03   55.67  30.0  1
 8ZG  Var_04    N06   C25  C26  N03  -55.58  30.0  1
 8ZG  Var_05    C25   C26  N03  C04   54.61  30.0  1
 8ZG  Var_06    N08   C07  N06  C05   13.91  30.0  2
 8ZG  Var_07    N03   C02  C27  C28  178.84  30.0  3
 8ZG  Var_08    H6    C28  C27  C02  -60.42  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
 8ZG  plan-1  C13   0.020
 8ZG  plan-1  C15   0.020
 8ZG  plan-1  C17   0.020
 8ZG  plan-1  C14   0.020
 8ZG  plan-1  C16   0.020
 8ZG  plan-1  C18   0.020
 8ZG  plan-1  C19   0.020
 8ZG  plan-1  F20   0.020
 8ZG  plan-1  H1    0.020
 8ZG  plan-1  H2    0.020
 8ZG  plan-1  H15   0.020
 8ZG  plan-1  H16   0.020
 8ZG  plan-2  C13   0.020
 8ZG  plan-2  C21   0.020
 8ZG  plan-2  C22   0.020
 8ZG  plan-2  N06   0.020
 8ZG  plan-2  C07   0.020
 8ZG  plan-2  N08   0.020
 8ZG  plan-2  C09   0.020
 8ZG  plan-2  N10   0.020
 8ZG  plan-2  C11   0.020
 8ZG  plan-2  C12   0.020
 8ZG  plan-2  C14   0.020
 8ZG  plan-2  C23   0.020
 8ZG  plan-2  CL24  0.020
 8ZG  plan-2  H3    0.020
 8ZG  plan-2  H13   0.020
 8ZG  plan-2  H14   0.020
 8ZG  plan-3  C26   0.020
 8ZG  plan-3  O01   0.020
 8ZG  plan-3  N03   0.020
 8ZG  plan-3  C04   0.020
 8ZG  plan-3  C27   0.020
 8ZG  plan-3  C02   0.020

