# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:38:02 2022
#   Inital geometry file: a 131 line input string
#   Ligand name: 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(piperazin-1-yl)ethyl]-2-(trifluoromethyl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)c2n[nH]cc2c3ccc(NCCN4CCNCC4)c(c3)C(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
 42U  42U  4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(piperazin-1-yl)ethyl]-2-(trifluoromethyl)aniline  ligand  54  31  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_42U
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
 42U  C01  C  CR6   0   0.516   3.8674  -3.9670   0.9706
 42U  F02  F  F     0  -0.315   3.6898  -5.1926   1.4898
 42U  C03  C  CR16  0  -0.400   4.7557  -3.8042  -0.0748
 42U  C04  C  CR16  0  -0.277   4.9291  -2.5359  -0.6074
 42U  C05  C  CR6   0   0.028   4.2283  -1.4394  -0.1040
 42U  C06  C  CR16  0  -0.287   3.3481  -1.6439   0.9590
 42U  C07  C  CR16  0  -0.397   3.1589  -2.9061   1.5003
 42U  C08  C  CR5   0   0.250   4.4463  -0.0992  -0.6618
 42U  C09  C  CR5   0  -0.151   3.5185   0.9588  -0.8421
 42U  C10  C  CR6   0   0.033   2.0769   0.9964  -0.5827
 42U  C11  C  CR16  0  -0.293   1.2285  -0.0315  -0.9903
 42U  C12  C  CR16  0  -0.338  -0.1329   0.0220  -0.7719
 42U  C13  C  CR6   0   0.384  -0.7326   1.1175  -0.1295
 42U  N14  N  NH1   0  -0.706  -2.0793   1.1410   0.0958
 42U  C15  C  CH2   0  -0.275  -2.9659   0.1201  -0.4156
 42U  C16  C  CH2   0  -0.300  -4.4004   0.4516  -0.0252
 42U  N17  N  NT    0  -0.429  -5.3239  -0.5618  -0.4875
 42U  C18  C  CH2   0  -0.279  -6.6730  -0.0486  -0.6539
 42U  C19  C  CH2   0  -0.300  -7.5719  -1.1178  -1.2475
 42U  N20  N  NH1   0  -0.599  -7.5795  -2.2798  -0.3788
 42U  C21  C  CH2   0  -0.297  -6.2375  -2.8093  -0.2257
 42U  C22  C  CH2   0  -0.287  -5.3357  -1.7401   0.3636
 42U  C23  C  CR6   0  -0.268   0.1279   2.1565   0.2953
 42U  C24  C  CR16  0  -0.375   1.4952   2.0811   0.0626
 42U  C25  C  CT    0   1.057  -0.4169   3.3342   1.0344
 42U  F26  F  F     0  -0.297   0.5278   4.2067   1.3928
 42U  F27  F  F     0  -0.325  -1.3139   4.0272   0.3030
 42U  F28  F  F     0  -0.317  -1.0555   2.9780   2.1618
 42U  C29  C  CR15  0   0.003   4.2792   1.9779  -1.3766
 42U  N30  N  NR15  0  -0.425   5.5290   1.5082  -1.4869
 42U  N31  N  N     0  -0.289   5.6563   0.2614  -1.0633
 42U  H1   H  HCR6  0   0.281   5.3016  -4.6508  -0.4703
 42U  H2   H  HCR6  0   0.261   5.6160  -2.4023  -1.4325
 42U  H3   H  HCR6  0   0.267   2.8091  -0.8094   1.3865
 42U  H4   H  HCR6  0   0.281   2.4782  -3.0555   2.3279
 42U  H5   H  HCR6  0   0.256   1.6342  -0.8921  -1.5074
 42U  H6   H  HCR6  0   0.280  -0.7408  -0.7980  -1.1269
 42U  H7   H  HNH1  0   0.383  -2.5154   2.0391   0.2181
 42U  H8   H  HCH2  0   0.227  -2.9076   0.0326  -1.5073
 42U  H9   H  HCH2  0   0.235  -2.6740  -0.8476   0.0001
 42U  H10  H  HCH2  0   0.208  -4.4622   0.6082   1.0643
 42U  H11  H  HCH2  0   0.243  -4.6727   1.4023  -0.4925
 42U  H13  H  HCH2  0   0.190  -7.1034   0.2945   0.3026
 42U  H14  H  HCH2  0   0.236  -6.6445   0.8126  -1.3252
 42U  H15  H  HCH2  0   0.233  -8.5865  -0.7250  -1.3387
 42U  H16  H  HCH2  0   0.191  -7.2165  -1.3487  -2.2645
 42U  H17  H  HNH1  0   0.353  -8.1861  -2.9919  -0.7635
 42U  H19  H  HCH2  0   0.232  -6.2623  -3.6689   0.4469
 42U  H20  H  HCH2  0   0.192  -5.8005  -3.1493  -1.1780
 42U  H21  H  HCH2  0   0.236  -4.3247  -2.1416   0.4564
 42U  H22  H  HCH2  0   0.193  -5.6804  -1.4936   1.3829
 42U  H23  H  HCR6  0   0.260   2.1372   2.8818   0.4053
 42U  H24  H  HCR5  0   0.293   4.0085   2.9704  -1.6986
 42U  H25  H  HNR5  0   0.424   6.3337   2.0039  -1.8358

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
 42U  C21  N20  single    1.451  0.020  1.451
 42U  C21  C22  single    1.518  0.020  1.518
 42U  N20  C19  single    1.451  0.020  1.451
 42U  C19  C18  single    1.518  0.020  1.518
 42U  C22  N17  single    1.454  0.020  1.454
 42U  C18  N17  single    1.453  0.020  1.453
 42U  N17  C16  single    1.447  0.020  1.447
 42U  C16  C15  single    1.523  0.020  1.523
 42U  C15  N14  single    1.446  0.020  1.446
 42U  N14  C13  single    1.366  0.020  1.366
 42U  C12  C13  aromatic  1.404  0.020  1.404
 42U  C12  C11  aromatic  1.380  0.020  1.380
 42U  C13  C23  aromatic  1.414  0.020  1.414
 42U  C11  C10  aromatic  1.394  0.020  1.394
 42U  F28  C25  single    1.344  0.020  1.344
 42U  C23  C25  single    1.493  0.020  1.493
 42U  C23  C24  aromatic  1.389  0.020  1.389
 42U  C10  C24  aromatic  1.390  0.020  1.390
 42U  C10  C09  single    1.465  0.020  1.465
 42U  C25  F26  single    1.335  0.020  1.335
 42U  C25  F27  single    1.349  0.020  1.349
 42U  C29  C09  aromatic  1.379  0.020  1.379
 42U  C29  N30  aromatic  1.340  0.020  1.340
 42U  C09  C08  aromatic  1.419  0.020  1.419
 42U  N30  N31  aromatic  1.323  0.020  1.323
 42U  C08  N31  aromatic  1.325  0.020  1.325
 42U  C08  C05  single    1.468  0.020  1.468
 42U  C06  C07  aromatic  1.386  0.020  1.386
 42U  C06  C05  aromatic  1.395  0.020  1.395
 42U  C07  C01  aromatic  1.381  0.020  1.381
 42U  C05  C04  aromatic  1.395  0.020  1.395
 42U  C01  F02  single    1.343  0.020  1.343
 42U  C01  C03  aromatic  1.381  0.020  1.381
 42U  C04  C03  aromatic  1.386  0.020  1.386
 42U  C03  H1   single    0.930  0.020  1.080
 42U  C04  H2   single    0.930  0.020  1.080
 42U  C06  H3   single    0.930  0.020  1.080
 42U  C07  H4   single    0.930  0.020  1.080
 42U  C11  H5   single    0.930  0.020  1.080
 42U  C12  H6   single    0.930  0.020  1.080
 42U  N14  H7   single    0.890  0.020  1.040
 42U  C15  H8   single    0.970  0.020  1.090
 42U  C15  H9   single    0.970  0.020  1.090
 42U  C16  H10  single    0.970  0.020  1.090
 42U  C16  H11  single    0.970  0.020  1.090
 42U  C18  H13  single    0.970  0.020  1.090
 42U  C18  H14  single    0.970  0.020  1.090
 42U  C19  H15  single    0.970  0.020  1.090
 42U  C19  H16  single    0.970  0.020  1.090
 42U  N20  H17  single    0.890  0.020  1.040
 42U  C21  H19  single    0.970  0.020  1.090
 42U  C21  H20  single    0.970  0.020  1.090
 42U  C22  H21  single    0.970  0.020  1.090
 42U  C22  H22  single    0.970  0.020  1.090
 42U  C24  H23  single    0.930  0.020  1.080
 42U  C29  H24  single    0.930  0.020  1.080
 42U  N30  H25  single    0.860  0.020  1.020

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
 42U  C07  C01  C03  121.97  3.000
 42U  C03  C01  F02  119.02  3.000
 42U  C07  C01  F02  119.01  3.000
 42U  H1   C03  C04  120.81  3.000
 42U  H1   C03  C01  120.58  3.000
 42U  C04  C03  C01  118.62  3.000
 42U  H2   C04  C05  119.80  3.000
 42U  H2   C04  C03  119.03  3.000
 42U  C05  C04  C03  121.16  3.000
 42U  C08  C05  C06  121.14  3.000
 42U  C06  C05  C04  118.46  3.000
 42U  C08  C05  C04  120.38  3.000
 42U  H3   C06  C07  118.70  3.000
 42U  H3   C06  C05  120.16  3.000
 42U  C07  C06  C05  121.14  3.000
 42U  H4   C07  C06  120.68  3.000
 42U  H4   C07  C01  120.66  3.000
 42U  C06  C07  C01  118.65  3.000
 42U  N31  C08  C09  110.84  3.000
 42U  N31  C08  C05  119.95  3.000
 42U  C09  C08  C05  129.20  3.000
 42U  C29  C09  C10  126.30  3.000
 42U  C29  C09  C08  103.86  3.000
 42U  C10  C09  C08  129.80  3.000
 42U  C24  C10  C11  117.17  3.000
 42U  C24  C10  C09  120.93  3.000
 42U  C11  C10  C09  121.88  3.000
 42U  H5   C11  C12  118.43  3.000
 42U  H5   C11  C10  119.85  3.000
 42U  C12  C11  C10  121.71  3.000
 42U  H6   C12  C13  120.13  3.000
 42U  H6   C12  C11  118.27  3.000
 42U  C13  C12  C11  121.60  3.000
 42U  C23  C13  N14  122.53  3.000
 42U  C23  C13  C12  116.78  3.000
 42U  N14  C13  C12  120.66  3.000
 42U  H7   N14  C15  114.06  3.000
 42U  H7   N14  C13  117.58  3.000
 42U  C15  N14  C13  122.30  3.000
 42U  H9   C15  H8   107.08  3.000
 42U  H9   C15  C16  110.29  3.000
 42U  H8   C15  C16  108.82  3.000
 42U  H9   C15  N14  109.08  3.000
 42U  H8   C15  N14  112.08  3.000
 42U  C16  C15  N14  109.47  3.000
 42U  H11  C16  H10  106.54  3.000
 42U  H11  C16  N17  108.27  3.000
 42U  H10  C16  N17  112.30  3.000
 42U  H11  C16  C15  108.31  3.000
 42U  H10  C16  C15  109.69  3.000
 42U  N17  C16  C15  111.52  3.000
 42U  C22  N17  C18  110.23  3.000
 42U  C18  N17  C16  112.45  3.000
 42U  C22  N17  C16  112.70  3.000
 42U  H14  C18  H13  107.32  3.000
 42U  H14  C18  C19  109.30  3.000
 42U  H13  C18  C19  109.09  3.000
 42U  H14  C18  N17  108.94  3.000
 42U  H13  C18  N17  111.88  3.000
 42U  C19  C18  N17  110.24  3.000
 42U  H16  C19  H15  107.34  3.000
 42U  H16  C19  N20  112.74  3.000
 42U  H15  C19  N20  109.47  3.000
 42U  H16  C19  C18  108.52  3.000
 42U  H15  C19  C18  109.24  3.000
 42U  N20  C19  C18  109.46  3.000
 42U  H17  N20  C21  109.75  3.000
 42U  H17  N20  C19  109.83  3.000
 42U  C21  N20  C19  110.53  3.000
 42U  H20  C21  H19  107.38  3.000
 42U  H20  C21  C22  108.50  3.000
 42U  H19  C21  C22  109.21  3.000
 42U  H20  C21  N20  112.85  3.000
 42U  H19  C21  N20  109.35  3.000
 42U  C22  C21  N20  109.48  3.000
 42U  H22  C22  H21  107.03  3.000
 42U  H22  C22  C21  109.29  3.000
 42U  H21  C22  C21  108.91  3.000
 42U  H22  C22  N17  111.23  3.000
 42U  H21  C22  N17  109.90  3.000
 42U  C21  C22  N17  110.40  3.000
 42U  C25  C23  C24  119.00  3.000
 42U  C24  C23  C13  120.58  3.000
 42U  C25  C23  C13  120.40  3.000
 42U  H23  C24  C23  119.40  3.000
 42U  H23  C24  C10  118.45  3.000
 42U  C23  C24  C10  122.15  3.000
 42U  F28  C25  F27  105.96  3.000
 42U  F27  C25  F26  106.29  3.000
 42U  F28  C25  F26  106.52  3.000
 42U  F27  C25  C23  112.30  3.000
 42U  F26  C25  C23  112.96  3.000
 42U  F28  C25  C23  112.30  3.000
 42U  H24  C29  N30  122.17  3.000
 42U  H24  C29  C09  131.11  3.000
 42U  N30  C29  C09  106.70  3.000
 42U  H25  N30  N31  119.85  3.000
 42U  H25  N30  C29  126.95  3.000
 42U  N31  N30  C29  113.19  3.000
 42U  N30  N31  C08  105.41  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
 42U  CONST_01  C05  C06  C07  C01     0.00   0.0  0
 42U  CONST_02  C05  C04  C03  C01     0.00   0.0  0
 42U  CONST_03  C06  C07  C01  C03     0.00   0.0  0
 42U  CONST_04  C08  C05  C04  C03   180.00   0.0  0
 42U  CONST_05  C06  C05  C04  C03     0.00   0.0  0
 42U  CONST_08  C07  C06  C05  C04     0.00   0.0  0
 42U  CONST_09  C07  C01  C03  C04     0.00   0.0  0
 42U  CONST_10  C10  C09  C08  C05     0.00   0.0  0
 42U  CONST_11  C29  C09  C08  C05   180.00   0.0  0
 42U  CONST_12  N30  N31  C08  C05   180.00   0.0  0
 42U  CONST_15  C08  C05  C06  C07   180.00   0.0  0
 42U  CONST_18  N30  C29  C09  C08     0.00   0.0  0
 42U  CONST_19  C29  N30  N31  C08     0.00   0.0  0
 42U  CONST_20  C12  C11  C10  C09   180.00   0.0  0
 42U  CONST_21  C23  C24  C10  C09   180.00   0.0  0
 42U  CONST_22  N31  N30  C29  C09     0.00   0.0  0
 42U  CONST_23  N30  N31  C08  C09     0.00   0.0  0
 42U  CONST_24  C13  C12  C11  C10     0.00   0.0  0
 42U  CONST_25  C13  C23  C24  C10     0.00   0.0  0
 42U  CONST_26  N30  C29  C09  C10   180.00   0.0  0
 42U  CONST_27  N31  C08  C09  C10   180.00   0.0  0
 42U  CONST_28  C23  C13  C12  C11     0.00   0.0  0
 42U  CONST_29  C23  C24  C10  C11     0.00   0.0  0
 42U  CONST_31  C24  C23  C13  C12     0.00   0.0  0
 42U  CONST_32  C24  C10  C11  C12     0.00   0.0  0
 42U  CONST_34  N31  C08  C09  C29     0.00   0.0  0
 42U  CONST_35  C06  C07  C01  F02   180.00   0.0  0
 42U  CONST_36  C04  C03  C01  F02   180.00   0.0  0
 42U  CONST_37  C25  C23  C24  C10   180.00   0.0  0
 42U  CONST_38  N14  C13  C12  C11   180.00   0.0  0
 42U  CONST_39  C25  C23  C13  C12   180.00   0.0  0
 42U  CONST_40  C24  C23  C13  N14   180.00   0.0  0
 42U  CONST_41  H3   C06  C07  C01   180.00   0.0  0
 42U  CONST_42  H2   C04  C03  C01   180.00   0.0  0
 42U  CONST_43  H4   C07  C01  C03   180.00   0.0  0
 42U  CONST_44  H1   C03  C04  C05   180.00   0.0  0
 42U  CONST_45  H24  C29  C09  C08   180.00   0.0  0
 42U  CONST_46  H25  N30  N31  C08   180.00   0.0  0
 42U  CONST_47  H5   C11  C10  C09     0.00   0.0  0
 42U  CONST_48  H23  C24  C10  C09     0.00   0.0  0
 42U  CONST_49  H6   C12  C11  C10   180.00   0.0  0
 42U  CONST_50  C15  N14  C13  C12     0.00   0.0  0
 42U  CONST_51  C23  C13  N14  C15   180.00   0.0  0
 42U  Var_01    N20  C21  C22  N17   -58.15  30.0  1
 42U  Var_02    N20  C19  C18  N17    58.53  30.0  1
 42U  Var_03    C21  N20  C19  C18   -59.45  30.0  1
 42U  Var_04    C21  C22  N17  C18    57.86  30.0  1
 42U  Var_05    C22  C21  N20  C19    59.22  30.0  1
 42U  Var_06    C22  N17  C18  C19   -58.01  30.0  1
 42U  Var_07    F28  C25  C23  C13    57.91  30.0  2
 42U  Var_08    C16  C15  N14  C13  -178.51  30.0  2
 42U  Var_09    N17  C16  C15  N14  -178.57  30.0  1

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
 42U  plan-1  C05  0.020
 42U  plan-1  C08  0.020
 42U  plan-1  C09  0.020
 42U  plan-1  C10  0.020
 42U  plan-1  C29  0.020
 42U  plan-1  N30  0.020
 42U  plan-1  N31  0.020
 42U  plan-1  H24  0.020
 42U  plan-1  H25  0.020
 42U  plan-2  C01  0.020
 42U  plan-2  F02  0.020
 42U  plan-2  C03  0.020
 42U  plan-2  C04  0.020
 42U  plan-2  C05  0.020
 42U  plan-2  C06  0.020
 42U  plan-2  C07  0.020
 42U  plan-2  C08  0.020
 42U  plan-2  H1   0.020
 42U  plan-2  H2   0.020
 42U  plan-2  H3   0.020
 42U  plan-2  H4   0.020
 42U  plan-3  C09  0.020
 42U  plan-3  C10  0.020
 42U  plan-3  C11  0.020
 42U  plan-3  C12  0.020
 42U  plan-3  C13  0.020
 42U  plan-3  N14  0.020
 42U  plan-3  C23  0.020
 42U  plan-3  C24  0.020
 42U  plan-3  C25  0.020
 42U  plan-3  H5   0.020
 42U  plan-3  H6   0.020
 42U  plan-3  H23  0.020
 42U  plan-4  C13  0.020
 42U  plan-4  N14  0.020
 42U  plan-4  C15  0.020
 42U  plan-4  H7   0.020

