# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 19:37:33 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 1-[4-[6-chloranyl-8-fluoranyl-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)c2ncnc3c(F)c(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
 94C  94C  1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one  ligand  48  29  .  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_94C
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
 94C  C25  C   CR16  0  -0.261   5.9723   0.4992   1.9553
 94C  C26  C   CR16  0  -0.239   6.6773   1.1900   0.9788
 94C  C24  C   CR16  0  -0.250   4.6712   0.0872   1.7076
 94C  C27  C   CR16  0  -0.404   6.0869   1.4716  -0.2454
 94C  C19  C   CR16  0  -0.265   0.3143   0.4233  -0.1236
 94C  C5   C   CR16  0   0.053  -0.2770  -3.5210  -0.9326
 94C  C18  C   CR66  0  -0.015   0.0424  -0.9486  -0.2689
 94C  C23  C   CR6   0  -0.148   4.0578   0.3626   0.4890
 94C  C22  C   CR6   0  -0.086   2.6746  -0.0716   0.2088
 94C  C3   C   CR66  0   0.084   1.0979  -1.8786  -0.2686
 94C  C28  C   CR6   0   0.547   4.7910   1.0513  -0.4649
 94C  C2   C   CR6   0   0.522   2.3932  -1.3956   0.0097
 94C  C20  C   CR6   0  -0.092   1.5969   0.8368   0.1104
 94C  C7   C   CR6   0   0.535  -1.2629  -1.5056  -0.5158
 94C  C14  C   CH3   0  -0.649  -8.4656   1.2851   0.0148
 94C  C13  C   CH2   0  -0.600  -7.1600   0.7389  -0.5356
 94C  C12  C   C     0   0.571  -5.9427   1.2292   0.2263
 94C  C9   C   CH2   0  -0.347  -2.6493   0.0456   0.7929
 94C  C17  C   CH2   0  -0.295  -3.6218  -1.2259  -1.0062
 94C  C10  C   CH2   0  -0.301  -3.5091   1.2453   0.4472
 94C  C16  C   CH2   0  -0.314  -4.4925  -0.0298  -1.3632
 94C  N4   N   N     0  -0.440   0.9307  -3.1839  -0.5804
 94C  N6   N   N     0  -0.462  -1.3768  -2.7565  -0.9080
 94C  N8   N   NT    0  -0.498  -2.3871  -0.7517  -0.4031
 94C  N11  N   NT    0  -0.469  -4.7287   0.8105  -0.2063
 94C  O15  O   O     0  -0.501  -6.0603   1.9714   1.1916
 94C  F29  F   F     0  -0.299   4.2122   1.3124  -1.6450
 94C  F1   F   F     0  -0.280   3.3843  -2.2826   0.0438
 94C  CL   CL  CL    0  -0.097   1.9168   2.5214   0.3000
 94C  H1   H   HCR6  0   0.267   6.4329   0.2812   2.9091
 94C  H2   H   HCR6  0   0.274   7.6919   1.5143   1.1667
 94C  H3   H   HCR6  0   0.272   4.1166  -0.4446   2.4699
 94C  H4   H   HCR6  0   0.285   6.6228   2.0075  -1.0175
 94C  H5   H   HCR6  0   0.304  -0.4686   1.1598  -0.2290
 94C  H6   H   HCR6  0   0.261  -0.4279  -4.5453  -1.2565
 94C  H7   H   HCH3  0   0.227  -8.6206   0.9961   1.0533
 94C  H8   H   HCH3  0   0.227  -8.5059   2.3723  -0.0410
 94C  H9   H   HCH3  0   0.231  -9.2994   0.8926  -0.5667
 94C  H10  H   HCH2  0   0.266  -7.1798  -0.3545  -0.5156
 94C  H11  H   HCH2  0   0.268  -7.0608   1.0115  -1.5898
 94C  H12  H   HCH2  0   0.283  -1.7268   0.3725   1.2637
 94C  H13  H   HCH2  0   0.266  -3.1743  -0.5808   1.5252
 94C  H14  H   HCH2  0   0.241  -4.1614  -1.8935  -0.3240
 94C  H15  H   HCH2  0   0.273  -3.3964  -1.7827  -1.9126
 94C  H16  H   HCH2  0   0.274  -3.7548   1.7920   1.3531
 94C  H17  H   HCH2  0   0.249  -2.9560   1.9190  -0.2168
 94C  H18  H   HCH2  0   0.251  -3.9952   0.5560  -2.1436
 94C  H19  H   HCH2  0   0.283  -5.4263  -0.3956  -1.7787

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
 94C  N4   C5   aromatic  1.302  0.020  1.302
 94C  N4   C3   aromatic  1.352  0.020  1.352
 94C  F1   C2   single    1.331  0.020  1.331
 94C  C5   N6   aromatic  1.340  0.020  1.340
 94C  C3   C2   aromatic  1.410  0.020  1.410
 94C  C3   C18  aromatic  1.407  0.020  1.407
 94C  C2   C22  aromatic  1.368  0.020  1.368
 94C  N6   C7   aromatic  1.316  0.020  1.316
 94C  F29  C28  single    1.340  0.020  1.340
 94C  C27  C28  aromatic  1.380  0.020  1.380
 94C  C27  C26  aromatic  1.388  0.020  1.388
 94C  C28  C23  aromatic  1.386  0.020  1.386
 94C  C26  C25  aromatic  1.388  0.020  1.388
 94C  C23  C22  single    1.477  0.020  1.477
 94C  C23  C24  aromatic  1.392  0.020  1.392
 94C  C25  C24  aromatic  1.387  0.020  1.387
 94C  C22  C20  aromatic  1.413  0.020  1.413
 94C  C7   C18  aromatic  1.440  0.020  1.440
 94C  C7   N8   single    1.358  0.020  1.358
 94C  C18  C19  aromatic  1.406  0.020  1.406
 94C  C17  N8   single    1.454  0.020  1.454
 94C  C17  C16  single    1.522  0.020  1.522
 94C  C20  C19  aromatic  1.368  0.020  1.368
 94C  C20  CL   single    1.725  0.020  1.725
 94C  N8   C9   single    1.461  0.020  1.461
 94C  C9   C10  single    1.516  0.020  1.516
 94C  C10  N11  single    1.450  0.020  1.450
 94C  C16  N11  single    1.449  0.020  1.449
 94C  N11  C12  single    1.355  0.020  1.355
 94C  C12  C13  single    1.517  0.020  1.517
 94C  C12  O15  double    1.223  0.020  1.223
 94C  C13  C14  single    1.519  0.020  1.519
 94C  C25  H1   single    0.930  0.020  1.080
 94C  C26  H2   single    0.930  0.020  1.080
 94C  C24  H3   single    0.930  0.020  1.080
 94C  C27  H4   single    0.930  0.020  1.080
 94C  C19  H5   single    0.930  0.020  1.080
 94C  C5   H6   single    0.930  0.020  1.080
 94C  C14  H7   single    0.970  0.020  1.090
 94C  C14  H8   single    0.970  0.020  1.090
 94C  C14  H9   single    0.970  0.020  1.090
 94C  C13  H10  single    0.970  0.020  1.090
 94C  C13  H11  single    0.970  0.020  1.090
 94C  C9   H12  single    0.970  0.020  1.090
 94C  C9   H13  single    0.970  0.020  1.090
 94C  C17  H14  single    0.970  0.020  1.090
 94C  C17  H15  single    0.970  0.020  1.090
 94C  C10  H16  single    0.970  0.020  1.090
 94C  C10  H17  single    0.970  0.020  1.090
 94C  C16  H18  single    0.970  0.020  1.090
 94C  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
 94C  H1   C25  C24  119.81  3.000
 94C  H1   C25  C26  120.28  3.000
 94C  C24  C25  C26  119.90  3.000
 94C  H2   C26  C27  119.43  3.000
 94C  H2   C26  C25  120.23  3.000
 94C  C27  C26  C25  120.34  3.000
 94C  H3   C24  C23  119.21  3.000
 94C  H3   C24  C25  120.05  3.000
 94C  C23  C24  C25  120.73  3.000
 94C  H4   C27  C28  120.17  3.000
 94C  H4   C27  C26  121.28  3.000
 94C  C28  C27  C26  118.55  3.000
 94C  H5   C19  C20  119.36  3.000
 94C  H5   C19  C18  121.00  3.000
 94C  C20  C19  C18  119.60  3.000
 94C  H6   C5   N6   115.48  3.000
 94C  H6   C5   N4   117.01  3.000
 94C  N6   C5   N4   127.49  3.000
 94C  C7   C18  C3   115.11  3.000
 94C  C7   C18  C19  124.77  3.000
 94C  C3   C18  C19  119.99  3.000
 94C  C28  C23  C22  120.73  3.000
 94C  C22  C23  C24  121.39  3.000
 94C  C28  C23  C24  117.88  3.000
 94C  C20  C22  C2   117.07  3.000
 94C  C20  C22  C23  122.59  3.000
 94C  C2   C22  C23  120.32  3.000
 94C  N4   C3   C2   119.32  3.000
 94C  C2   C3   C18  117.57  3.000
 94C  N4   C3   C18  123.04  3.000
 94C  F29  C28  C23  118.31  3.000
 94C  C23  C28  C27  122.59  3.000
 94C  F29  C28  C27  119.10  3.000
 94C  F1   C2   C3   117.45  3.000
 94C  C3   C2   C22  123.31  3.000
 94C  F1   C2   C22  119.22  3.000
 94C  CL   C20  C22  118.60  3.000
 94C  CL   C20  C19  119.20  3.000
 94C  C22  C20  C19  122.19  3.000
 94C  N8   C7   N6   118.73  3.000
 94C  N8   C7   C18  121.41  3.000
 94C  N6   C7   C18  119.81  3.000
 94C  H9   C14  H8   107.69  3.000
 94C  H9   C14  H7   107.73  3.000
 94C  H8   C14  H7   107.97  3.000
 94C  H9   C14  C13  109.56  3.000
 94C  H8   C14  C13  111.85  3.000
 94C  H7   C14  C13  111.87  3.000
 94C  H11  C13  H10  105.57  3.000
 94C  H11  C13  C12  109.32  3.000
 94C  H10  C13  C12  109.17  3.000
 94C  H11  C13  C14  109.74  3.000
 94C  H10  C13  C14  109.72  3.000
 94C  C12  C13  C14  113.05  3.000
 94C  O15  C12  N11  121.70  3.000
 94C  O15  C12  C13  121.01  3.000
 94C  N11  C12  C13  117.29  3.000
 94C  H13  C9   H12  106.79  3.000
 94C  H13  C9   N8   108.70  3.000
 94C  H12  C9   N8   111.51  3.000
 94C  H13  C9   C10  109.43  3.000
 94C  H12  C9   C10  110.02  3.000
 94C  N8   C9   C10  110.30  3.000
 94C  H15  C17  H14  107.98  3.000
 94C  H15  C17  N8   109.68  3.000
 94C  H14  C17  N8   111.01  3.000
 94C  H15  C17  C16  108.99  3.000
 94C  H14  C17  C16  110.06  3.000
 94C  N8   C17  C16  109.08  3.000
 94C  H17  C10  H16  108.07  3.000
 94C  H17  C10  N11  109.61  3.000
 94C  H16  C10  N11  109.66  3.000
 94C  H17  C10  C9   109.79  3.000
 94C  H16  C10  C9   109.66  3.000
 94C  N11  C10  C9   110.02  3.000
 94C  H19  C16  H18  107.35  3.000
 94C  H19  C16  N11  111.14  3.000
 94C  H18  C16  N11  109.43  3.000
 94C  H19  C16  C17  108.49  3.000
 94C  H18  C16  C17  109.13  3.000
 94C  N11  C16  C17  111.20  3.000
 94C  C3   N4   C5   115.27  3.000
 94C  C7   N6   C5   118.49  3.000
 94C  C17  N8   C9   111.42  3.000
 94C  C9   N8   C7   121.29  3.000
 94C  C17  N8   C7   119.18  3.000
 94C  C16  N11  C10  113.35  3.000
 94C  C16  N11  C12  125.45  3.000
 94C  C10  N11  C12  121.12  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
 94C  CONST_01  C28  C27  C26  C25     0.00   0.0  0
 94C  CONST_02  C28  C23  C24  C25     0.00   0.0  0
 94C  CONST_03  C22  C23  C24  C25   180.00   0.0  0
 94C  CONST_04  C23  C28  C27  C26     0.00   0.0  0
 94C  CONST_05  C23  C24  C25  C26     0.00   0.0  0
 94C  CONST_06  C27  C28  C23  C24     0.00   0.0  0
 94C  CONST_09  C27  C26  C25  C24     0.00   0.0  0
 94C  CONST_10  C22  C23  C28  C27   180.00   0.0  0
 94C  CONST_11  N4   C3   C18  C19   180.00   0.0  0
 94C  CONST_12  C2   C3   C18  C19     0.00   0.0  0
 94C  CONST_13  N6   C7   C18  C19   180.00   0.0  0
 94C  CONST_14  C2   C22  C20  C19     0.00   0.0  0
 94C  CONST_15  C23  C22  C20  C19   180.00   0.0  0
 94C  CONST_16  C2   C3   N4   C5    180.00   0.0  0
 94C  CONST_17  C18  C3   N4   C5      0.00   0.0  0
 94C  CONST_18  C18  C7   N6   C5      0.00   0.0  0
 94C  CONST_19  C22  C2   C3   C18     0.00   0.0  0
 94C  CONST_20  C22  C20  C19  C18     0.00   0.0  0
 94C  CONST_21  C3   C2   C22  C23   180.00   0.0  0
 94C  CONST_22  N4   C3   C2   C22   180.00   0.0  0
 94C  CONST_23  N6   C5   N4   C3      0.00   0.0  0
 94C  CONST_24  C20  C22  C2   C3      0.00   0.0  0
 94C  CONST_25  N6   C7   C18  C3      0.00   0.0  0
 94C  CONST_26  C20  C19  C18  C3      0.00   0.0  0
 94C  CONST_29  C7   C18  C3   C2    180.00   0.0  0
 94C  CONST_30  C7   C18  C19  C20   180.00   0.0  0
 94C  CONST_31  N4   C5   N6   C7      0.00   0.0  0
 94C  CONST_32  N4   C3   C18  C7      0.00   0.0  0
 94C  CONST_33  N8   C7   C18  C19     0.00   0.0  0
 94C  CONST_34  N8   C7   N6   C5    180.00   0.0  0
 94C  CONST_35  N8   C7   C18  C3    180.00   0.0  0
 94C  CONST_36  F29  C28  C27  C26   180.00   0.0  0
 94C  CONST_37  F29  C28  C23  C24   180.00   0.0  0
 94C  CONST_38  F1   C2   C3   C18   180.00   0.0  0
 94C  CONST_39  CL   C20  C19  C18   180.00   0.0  0
 94C  CONST_40  F1   C2   C22  C23     0.00   0.0  0
 94C  CONST_41  CL   C20  C22  C23     0.00   0.0  0
 94C  CONST_42  F29  C28  C23  C22     0.00   0.0  0
 94C  CONST_43  CL   C20  C22  C2    180.00   0.0  0
 94C  CONST_44  F1   C2   C22  C20   180.00   0.0  0
 94C  CONST_45  F1   C2   C3   N4      0.00   0.0  0
 94C  CONST_46  H4   C27  C26  C25   180.00   0.0  0
 94C  CONST_47  H3   C24  C25  C26   180.00   0.0  0
 94C  CONST_48  H2   C26  C25  C24   180.00   0.0  0
 94C  CONST_49  H1   C25  C26  C27   180.00   0.0  0
 94C  CONST_50  H5   C19  C20  C22   180.00   0.0  0
 94C  CONST_51  H6   C5   N4   C3    180.00   0.0  0
 94C  CONST_52  C10  N11  C12  C13   180.00   0.0  0
 94C  CONST_53  C16  N11  C12  C13     0.00   0.0  0
 94C  CONST_54  O15  C12  N11  C10     0.00   0.0  0
 94C  CONST_55  O15  C12  N11  C16   180.00   0.0  0
 94C  Var_01    C17  N8   C7   C18   163.06  30.0  2
 94C  Var_02    C16  C17  N8   C7   -152.35  30.0  1
 94C  Var_03    C10  C9   N8   C7    152.29  30.0  1
 94C  Var_04    C16  N11  C10  C9    -54.17  30.0  1
 94C  Var_05    C10  N11  C16  C17    54.71  30.0  1
 94C  Var_06    N11  C16  C17  N8    -55.42  30.0  1
 94C  Var_07    N11  C10  C9   N8     55.41  30.0  1
 94C  Var_08    N11  C12  C13  C14  -178.99  30.0  1
 94C  Var_09    H7   C14  C13  C12   -60.17  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
 94C  plan-1  C25  0.020
 94C  plan-1  C26  0.020
 94C  plan-1  C24  0.020
 94C  plan-1  C27  0.020
 94C  plan-1  C23  0.020
 94C  plan-1  C22  0.020
 94C  plan-1  C28  0.020
 94C  plan-1  F29  0.020
 94C  plan-1  H1   0.020
 94C  plan-1  H2   0.020
 94C  plan-1  H3   0.020
 94C  plan-1  H4   0.020
 94C  plan-2  C19  0.020
 94C  plan-2  C5   0.020
 94C  plan-2  C18  0.020
 94C  plan-2  C23  0.020
 94C  plan-2  C22  0.020
 94C  plan-2  C3   0.020
 94C  plan-2  C2   0.020
 94C  plan-2  C20  0.020
 94C  plan-2  C7   0.020
 94C  plan-2  N4   0.020
 94C  plan-2  N6   0.020
 94C  plan-2  N8   0.020
 94C  plan-2  F1   0.020
 94C  plan-2  CL   0.020
 94C  plan-2  H5   0.020
 94C  plan-2  H6   0.020
 94C  plan-3  C13  0.020
 94C  plan-3  C12  0.020
 94C  plan-3  C10  0.020
 94C  plan-3  C16  0.020
 94C  plan-3  N11  0.020
 94C  plan-3  O15  0.020

