# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 02:25:49 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: {4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}(1H-1,2,4-triazol-1-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)C(N2CCN(CC2)C(=O)n3cncn3)c4ccc(F)cc4
#
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
 F4P  F4P  {4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}(1H-1,2,4-triazol-1-yl)methanone  ligand  47  28  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F4P
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
 F4P  C12   C  CR16  0  -0.302   2.0895  -2.1715   1.5160
 F4P  C16   C  CR16  0  -0.263   1.9477  -1.8397  -0.8497
 F4P  C17   C  CR16  0  -0.287   3.2511   1.4334   1.3563
 F4P  C21   C  CR16  0  -0.281   2.5903   1.4798  -0.9427
 F4P  C13   C  CR16  0  -0.398   2.5977  -3.4501   1.3201
 F4P  C15   C  CR16  0  -0.396   2.4473  -3.1135  -1.0677
 F4P  C18   C  CR16  0  -0.398   4.3284   2.2638   1.0780
 F4P  C20   C  CR16  0  -0.396   3.6566   2.3145  -1.2417
 F4P  C5    C  CR15  0   0.023  -6.2596  -1.0231  -0.4992
 F4P  C7    C  CR15  0   0.138  -5.8207   0.2580   1.0865
 F4P  C11   C  CR6   0   0.108   1.7632  -1.3528   0.4428
 F4P  C8    C  CR6   0   0.099   2.3756   1.0265   0.3564
 F4P  C14   C  CR6   0   0.514   2.7672  -3.8971   0.0265
 F4P  C19   C  CR6   0   0.513   4.5122   2.6881  -0.2225
 F4P  C23   C  CH2   0  -0.323  -1.6491   1.9701  -0.6998
 F4P  C25   C  CH2   0  -0.330  -2.2074  -0.3761  -0.7193
 F4P  C22   C  CH2   0  -0.292  -0.4624   1.6734   0.1967
 F4P  C26   C  CH2   0  -0.278  -1.0020  -0.6324   0.1698
 F4P  C9    C  CH1   0  -0.166   1.2586   0.0559   0.6891
 F4P  N6    N  N     0  -0.448  -6.7043  -0.6298   0.7201
 F4P  N4    N  N     0  -0.247  -5.1599  -0.4396  -0.8921
 F4P  N2    N  NR5   0  -0.376  -4.8725   0.3760   0.1367
 F4P  N24   N  NT    0  -0.463  -2.7006   0.9809  -0.5155
 F4P  N10   N  NT    0  -0.430   0.0522   0.3389  -0.0743
 F4P  O3    O  O     0  -0.466  -4.0162   2.3899   0.6958
 F4P  F28   F  F     0  -0.316   3.2539  -5.1324  -0.1800
 F4P  F27   F  F     0  -0.317   5.5496   3.4942  -0.5052
 F4P  H12   H  HCR6  0   0.261   1.9435  -1.8138   2.5280
 F4P  H16   H  HCR6  0   0.262   1.6904  -1.2273  -1.7044
 F4P  H17   H  HCR6  0   0.259   3.0957   1.0993   2.3753
 F4P  H21   H  HCR6  0   0.266   1.9062   1.1962  -1.7325
 F4P  H13   H  HCR6  0   0.279   2.8480  -4.0840   2.1608
 F4P  H15   H  HCR6  0   0.279   2.5865  -3.4904  -2.0725
 F4P  H18   H  HCR6  0   0.279   5.0061   2.5766   1.8616
 F4P  H20   H  HCR6  0   0.279   3.8162   2.6703  -2.2514
 F4P  H7    H  HCR5  0   0.317  -5.8111   0.8175   2.0086
 F4P  H23   H  HCH2  0   0.277  -2.0315   2.9679  -0.5045
 F4P  H23A  H  HCH2  0   0.261  -1.3336   1.9283  -1.7454
 F4P  H25   H  HCH2  0   0.257  -1.9287  -0.4895  -1.7692
 F4P  H25A  H  HCH2  0   0.281  -2.9711  -1.1141  -0.5025
 F4P  H22   H  HCH2  0   0.262   0.3049   2.4210  -0.0012
 F4P  H22A  H  HCH2  0   0.218  -0.7584   1.7871   1.2529
 F4P  H26   H  HCH2  0   0.211  -1.3261  -0.6242   1.2243
 F4P  H26A  H  HCH2  0   0.264  -0.6441  -1.6375  -0.0506
 F4P  H9    H  HCH1  0   0.239   1.0623   0.1442   1.7722
 F4P  C1    C  C     0   0.741  -3.8135   1.3329   0.1365
 F4P  H5    H  HCR5  0   0.286  -6.7667  -1.7538  -1.1100

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
 F4P  C12  C13   aromatic  1.390  0.020  1.390
 F4P  C12  C11   aromatic  1.389  0.020  1.389
 F4P  C16  C15   aromatic  1.385  0.020  1.385
 F4P  C16  C11   aromatic  1.394  0.020  1.394
 F4P  C17  C18   aromatic  1.388  0.020  1.388
 F4P  C17  C8    aromatic  1.390  0.020  1.390
 F4P  C21  C20   aromatic  1.387  0.020  1.387
 F4P  C21  C8    aromatic  1.393  0.020  1.393
 F4P  C13  C14   aromatic  1.379  0.020  1.379
 F4P  C15  C14   aromatic  1.383  0.020  1.383
 F4P  C18  C19   aromatic  1.380  0.020  1.380
 F4P  C20  C19   aromatic  1.382  0.020  1.382
 F4P  C5   N6    aromatic  1.356  0.020  1.356
 F4P  C5   N4    aromatic  1.305  0.020  1.305
 F4P  C7   N6    aromatic  1.305  0.020  1.305
 F4P  C7   N2    aromatic  1.347  0.020  1.347
 F4P  C11  C9    single    1.516  0.020  1.516
 F4P  C8   C9    single    1.517  0.020  1.517
 F4P  C14  F28   single    1.344  0.020  1.344
 F4P  C19  F27   single    1.344  0.020  1.344
 F4P  C1   N2    single    1.427  0.020  1.427
 F4P  C1   N24   single    1.337  0.020  1.337
 F4P  C1   O3    double    1.213  0.020  1.213
 F4P  C23  C22   single    1.517  0.020  1.517
 F4P  C23  N24   single    1.455  0.020  1.455
 F4P  C25  C26   single    1.520  0.020  1.520
 F4P  C25  N24   single    1.458  0.020  1.458
 F4P  C22  N10   single    1.456  0.020  1.456
 F4P  C26  N10   single    1.454  0.020  1.454
 F4P  C9   N10   single    1.455  0.020  1.455
 F4P  N4   N2    aromatic  1.344  0.020  1.344
 F4P  C12  H12   single    0.930  0.020  1.080
 F4P  C16  H16   single    0.930  0.020  1.080
 F4P  C17  H17   single    0.930  0.020  1.080
 F4P  C21  H21   single    0.930  0.020  1.080
 F4P  C13  H13   single    0.930  0.020  1.080
 F4P  C15  H15   single    0.930  0.020  1.080
 F4P  C18  H18   single    0.930  0.020  1.080
 F4P  C20  H20   single    0.930  0.020  1.080
 F4P  C5   H5    single    0.930  0.020  1.080
 F4P  C7   H7    single    0.930  0.020  1.080
 F4P  C23  H23   single    0.970  0.020  1.090
 F4P  C23  H23A  single    0.970  0.020  1.090
 F4P  C25  H25   single    0.970  0.020  1.090
 F4P  C25  H25A  single    0.970  0.020  1.090
 F4P  C22  H22   single    0.970  0.020  1.090
 F4P  C22  H22A  single    0.970  0.020  1.090
 F4P  C26  H26   single    0.970  0.020  1.090
 F4P  C26  H26A  single    0.970  0.020  1.090
 F4P  C9   H9    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
 F4P  H12   C12  C11  119.71  3.000
 F4P  H12   C12  C13  119.00  3.000
 F4P  C11   C12  C13  121.29  3.000
 F4P  H16   C16  C11  120.21  3.000
 F4P  H16   C16  C15  118.79  3.000
 F4P  C11   C16  C15  121.00  3.000
 F4P  H17   C17  C8   119.74  3.000
 F4P  H17   C17  C18  118.95  3.000
 F4P  C8    C17  C18  121.31  3.000
 F4P  H21   C21  C8   119.86  3.000
 F4P  H21   C21  C20  119.09  3.000
 F4P  C8    C21  C20  121.04  3.000
 F4P  H13   C13  C14  120.69  3.000
 F4P  H13   C13  C12  120.93  3.000
 F4P  C14   C13  C12  118.38  3.000
 F4P  H15   C15  C14  120.49  3.000
 F4P  H15   C15  C16  120.85  3.000
 F4P  C14   C15  C16  118.67  3.000
 F4P  H18   C18  C19  120.67  3.000
 F4P  H18   C18  C17  120.91  3.000
 F4P  C19   C18  C17  118.43  3.000
 F4P  H20   C20  C19  120.52  3.000
 F4P  H20   C20  C21  120.82  3.000
 F4P  C19   C20  C21  118.66  3.000
 F4P  H5    C5   N4   121.89  3.000
 F4P  H5    C5   N6   123.46  3.000
 F4P  N4    C5   N6   114.66  3.000
 F4P  H7    C7   N2   123.44  3.000
 F4P  H7    C7   N6   126.79  3.000
 F4P  N2    C7   N6   109.76  3.000
 F4P  C9    C11  C16  121.28  3.000
 F4P  C9    C11  C12  120.03  3.000
 F4P  C16   C11  C12  118.66  3.000
 F4P  C9    C8   C21  121.77  3.000
 F4P  C9    C8   C17  119.57  3.000
 F4P  C21   C8   C17  118.60  3.000
 F4P  F28   C14  C15  118.88  3.000
 F4P  F28   C14  C13  119.12  3.000
 F4P  C15   C14  C13  122.00  3.000
 F4P  F27   C19  C20  119.00  3.000
 F4P  F27   C19  C18  119.04  3.000
 F4P  C20   C19  C18  121.96  3.000
 F4P  H23A  C23  H23  107.99  3.000
 F4P  H23A  C23  N24  107.68  3.000
 F4P  H23   C23  N24  110.31  3.000
 F4P  H23A  C23  C22  109.40  3.000
 F4P  H23   C23  C22  110.42  3.000
 F4P  N24   C23  C22  110.94  3.000
 F4P  H25A  C25  H25  107.54  3.000
 F4P  H25A  C25  N24  111.55  3.000
 F4P  H25   C25  N24  108.50  3.000
 F4P  H25A  C25  C26  109.09  3.000
 F4P  H25   C25  C26  110.03  3.000
 F4P  N24   C25  C26  110.09  3.000
 F4P  H22A  C22  H22  106.99  3.000
 F4P  H22A  C22  N10  111.57  3.000
 F4P  H22   C22  N10  110.26  3.000
 F4P  H22A  C22  C23  109.63  3.000
 F4P  H22   C22  C23  108.03  3.000
 F4P  N10   C22  C23  110.24  3.000
 F4P  H26A  C26  H26  107.26  3.000
 F4P  H26A  C26  N10  110.13  3.000
 F4P  H26   C26  N10  111.63  3.000
 F4P  H26A  C26  C25  107.33  3.000
 F4P  H26   C26  C25  108.96  3.000
 F4P  N10   C26  C25  111.36  3.000
 F4P  H9    C9   N10  110.58  3.000
 F4P  H9    C9   C8   107.15  3.000
 F4P  N10   C9   C8   111.78  3.000
 F4P  H9    C9   C11  107.02  3.000
 F4P  N10   C9   C11  111.79  3.000
 F4P  C8    C9   C11  108.29  3.000
 F4P  C7    N6   C5   103.16  3.000
 F4P  N2    N4   C5   102.77  3.000
 F4P  N4    N2   C1   124.43  3.000
 F4P  N4    N2   C7   109.64  3.000
 F4P  C1    N2   C7   125.52  3.000
 F4P  C25   N24  C23  111.74  3.000
 F4P  C25   N24  C1   126.49  3.000
 F4P  C23   N24  C1   118.96  3.000
 F4P  C9    N10  C26  112.52  3.000
 F4P  C9    N10  C22  111.94  3.000
 F4P  C26   N10  C22  108.96  3.000
 F4P  O3    C1   N24  126.40  3.000
 F4P  O3    C1   N2   117.40  3.000
 F4P  N24   C1   N2   116.18  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
 F4P  CONST_01  C15  C14  C13  C12    0.00   0.0  0
 F4P  CONST_02  C15  C16  C11  C12    0.00   0.0  0
 F4P  CONST_03  C13  C14  C15  C16    0.00   0.0  0
 F4P  CONST_04  C13  C12  C11  C16    0.00   0.0  0
 F4P  CONST_05  C20  C19  C18  C17    0.00   0.0  0
 F4P  CONST_06  C20  C21  C8   C17    0.00   0.0  0
 F4P  CONST_07  C18  C19  C20  C21    0.00   0.0  0
 F4P  CONST_08  C18  C17  C8   C21    0.00   0.0  0
 F4P  CONST_09  N2   C7   N6   C5     0.00   0.0  0
 F4P  CONST_10  C7   N2   N4   C5     0.00   0.0  0
 F4P  CONST_11  N4   C5   N6   C7     0.00   0.0  0
 F4P  CONST_12  C14  C13  C12  C11    0.00   0.0  0
 F4P  CONST_13  C14  C15  C16  C11    0.00   0.0  0
 F4P  CONST_14  C19  C18  C17  C8     0.00   0.0  0
 F4P  CONST_15  C19  C20  C21  C8     0.00   0.0  0
 F4P  CONST_16  N2   N4   C5   N6     0.00   0.0  0
 F4P  CONST_17  N4   N2   C7   N6     0.00   0.0  0
 F4P  CONST_18  F28  C14  C13  C12  180.00   0.0  0
 F4P  CONST_19  F28  C14  C15  C16  180.00   0.0  0
 F4P  CONST_20  F27  C19  C18  C17  180.00   0.0  0
 F4P  CONST_21  F27  C19  C20  C21  180.00   0.0  0
 F4P  CONST_22  C9   C11  C12  C13  180.00   0.0  0
 F4P  CONST_23  C9   C11  C16  C15  180.00   0.0  0
 F4P  CONST_24  C9   C8   C17  C18  180.00   0.0  0
 F4P  CONST_25  C9   C8   C21  C20  180.00   0.0  0
 F4P  CONST_26  C1   N2   N4   C5   180.00   0.0  0
 F4P  CONST_27  N6   C7   N2   C1   180.00   0.0  0
 F4P  CONST_29  N2   C1   N24  C23  180.00   0.0  0
 F4P  CONST_32  H16  C16  C11  C12  180.00   0.0  0
 F4P  CONST_33  H12  C12  C11  C16  180.00   0.0  0
 F4P  CONST_34  H21  C21  C8   C17  180.00   0.0  0
 F4P  CONST_35  H17  C17  C8   C21  180.00   0.0  0
 F4P  CONST_36  H15  C15  C14  C13  180.00   0.0  0
 F4P  CONST_37  H13  C13  C14  C15  180.00   0.0  0
 F4P  CONST_38  H20  C20  C19  C18  180.00   0.0  0
 F4P  CONST_39  H18  C18  C19  C20  180.00   0.0  0
 F4P  CONST_40  H7   C7   N6   C5   180.00   0.0  0
 F4P  CONST_41  H5   C5   N6   C7   180.00   0.0  0
 F4P  CONST_43  O3   C1   N24  C23    0.00   0.0  0
 F4P  Var_01    C26  N10  C22  C23  -59.55  30.0  1
 F4P  Var_02    C26  C25  N24  C23   54.09  30.0  1
 F4P  Var_03    C22  N10  C26  C25   59.70  30.0  1
 F4P  Var_04    C22  C23  N24  C25  -55.08  30.0  1
 F4P  Var_05    N10  C22  C23  N24   57.74  30.0  1
 F4P  Var_06    N10  C26  C25  N24  -56.87  30.0  1
 F4P  Var_07    C8   C9   C11  C12  105.28  30.0  2
 F4P  Var_08    C11  C9   C8   C17  -91.69  30.0  2

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
 F4P  plan-1  C12  0.020
 F4P  plan-1  C16  0.020
 F4P  plan-1  C13  0.020
 F4P  plan-1  C15  0.020
 F4P  plan-1  C11  0.020
 F4P  plan-1  C14  0.020
 F4P  plan-1  C9   0.020
 F4P  plan-1  F28  0.020
 F4P  plan-1  H12  0.020
 F4P  plan-1  H16  0.020
 F4P  plan-1  H13  0.020
 F4P  plan-1  H15  0.020
 F4P  plan-2  C17  0.020
 F4P  plan-2  C21  0.020
 F4P  plan-2  C18  0.020
 F4P  plan-2  C20  0.020
 F4P  plan-2  C8   0.020
 F4P  plan-2  C19  0.020
 F4P  plan-2  C9   0.020
 F4P  plan-2  F27  0.020
 F4P  plan-2  H17  0.020
 F4P  plan-2  H21  0.020
 F4P  plan-2  H18  0.020
 F4P  plan-2  H20  0.020
 F4P  plan-3  C5   0.020
 F4P  plan-3  C7   0.020
 F4P  plan-3  C23  0.020
 F4P  plan-3  C25  0.020
 F4P  plan-3  N6   0.020
 F4P  plan-3  N4   0.020
 F4P  plan-3  N2   0.020
 F4P  plan-3  N24  0.020
 F4P  plan-3  O3   0.020
 F4P  plan-3  H7   0.020
 F4P  plan-3  C1   0.020
 F4P  plan-3  H5   0.020

