# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 05:43:57 2022
#   Inital geometry file: a 75 line input string
#   Ligand name: 4-[4-(trifluoromethyl)phenoxy]piperidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccc(OC2CCNCC2)cc1
#
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
 U8Q  U8Q  4-[4-(trifluoromethyl)phenoxy]piperidine  ligand  31  17  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U8Q
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
 U8Q  F1   F  F     0  -0.317  38.1499  14.8553  16.4263
 U8Q  C1   C  CT    0   1.048  38.7898  15.8433  17.0731
 U8Q  F2   F  F     0  -0.318  40.0970  15.6688  16.8143
 U8Q  F3   F  F     0  -0.304  38.6230  15.6209  18.3808
 U8Q  C2   C  CR6   0  -0.227  38.3113  17.1911  16.6529
 U8Q  C3   C  CR16  0  -0.270  37.8891  18.1367  17.5742
 U8Q  C4   C  CR16  0  -0.364  37.4541  19.3890  17.1629
 U8Q  C5   C  CR6   0   0.404  37.4329  19.7088  15.8064
 U8Q  O1   O  O2    0  -0.481  37.0068  20.8694  15.2925
 U8Q  C6   C  CH1   0   0.031  36.5676  21.9354  16.1366
 U8Q  C7   C  CH2   0  -0.475  37.7421  22.7194  16.7062
 U8Q  C8   C  CH2   0  -0.323  37.2276  23.9412  17.4731
 U8Q  N1   N  NH1   0  -0.569  36.3532  24.8004  16.6947
 U8Q  C9   C  CH2   0  -0.327  35.2500  24.0548  16.1144
 U8Q  C10  C  CH2   0  -0.457  35.6859  22.8397  15.2929
 U8Q  C11  C  CR16  0  -0.341  37.8711  18.7564  14.8780
 U8Q  C12  C  CR16  0  -0.248  38.3033  17.5170  15.2965
 U8Q  H1   H  HCR6  0   0.271  37.8892  17.9208  18.6340
 U8Q  H2   H  HCR6  0   0.285  37.1361  20.0934  17.9183
 U8Q  H3   H  HCH1  0   0.229  35.9605  21.5317  16.9571
 U8Q  H4   H  HCH2  0   0.243  38.3539  22.0984  17.3653
 U8Q  H5   H  HCH2  0   0.231  38.3827  23.0480  15.8816
 U8Q  H6   H  HCH2  0   0.242  38.0710  24.5298  17.8375
 U8Q  H7   H  HCH2  0   0.222  36.6761  23.6062  18.3582
 U8Q  H8   H  HNH1  0   0.340  36.8902  25.2295  15.9495
 U8Q  H10  H  HCH2  0   0.243  34.6543  24.7260  15.4939
 U8Q  H11  H  HCH2  0   0.221  34.5984  23.7229  16.9298
 U8Q  H12  H  HCH2  0   0.240  34.8085  22.2915  14.9406
 U8Q  H13  H  HCH2  0   0.228  36.2424  23.1735  14.4112
 U8Q  H14  H  HCR6  0   0.270  37.8610  19.0002  13.8234
 U8Q  H15  H  HCR6  0   0.272  38.6315  16.8017  14.5525

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
 U8Q  C11  C12  aromatic  1.378  0.020  1.378
 U8Q  C11  C5   aromatic  1.400  0.020  1.400
 U8Q  C12  C2   aromatic  1.395  0.020  1.395
 U8Q  C10  C9   single    1.530  0.020  1.530
 U8Q  C10  C6   single    1.519  0.020  1.519
 U8Q  O1   C5   single    1.339  0.020  1.339
 U8Q  O1   C6   single    1.429  0.020  1.429
 U8Q  C5   C4   aromatic  1.394  0.020  1.394
 U8Q  C9   N1   single    1.453  0.020  1.453
 U8Q  F2   C1   single    1.344  0.020  1.344
 U8Q  N1   C8   single    1.452  0.020  1.452
 U8Q  C6   C7   single    1.523  0.020  1.523
 U8Q  F1   C1   single    1.343  0.020  1.343
 U8Q  C2   C1   single    1.491  0.020  1.491
 U8Q  C2   C3   aromatic  1.386  0.020  1.386
 U8Q  C7   C8   single    1.532  0.020  1.532
 U8Q  C1   F3   single    1.337  0.020  1.337
 U8Q  C4   C3   aromatic  1.388  0.020  1.388
 U8Q  C3   H1   single    0.930  0.020  1.080
 U8Q  C4   H2   single    0.930  0.020  1.080
 U8Q  C6   H3   single    0.970  0.020  1.090
 U8Q  C7   H4   single    0.970  0.020  1.090
 U8Q  C7   H5   single    0.970  0.020  1.090
 U8Q  C8   H6   single    0.970  0.020  1.090
 U8Q  C8   H7   single    0.970  0.020  1.090
 U8Q  N1   H8   single    0.890  0.020  1.040
 U8Q  C9   H10  single    0.970  0.020  1.090
 U8Q  C9   H11  single    0.970  0.020  1.090
 U8Q  C10  H12  single    0.970  0.020  1.090
 U8Q  C10  H13  single    0.970  0.020  1.090
 U8Q  C11  H14  single    0.930  0.020  1.080
 U8Q  C12  H15  single    0.930  0.020  1.080

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
 U8Q  C2   C1   F3   112.71  3.000
 U8Q  F3   C1   F2   106.75  3.000
 U8Q  C2   C1   F2   112.05  3.000
 U8Q  F3   C1   F1   106.81  3.000
 U8Q  C2   C1   F1   112.11  3.000
 U8Q  F2   C1   F1   105.98  3.000
 U8Q  C12  C2   C3   119.03  3.000
 U8Q  C3   C2   C1   121.82  3.000
 U8Q  C12  C2   C1   119.15  3.000
 U8Q  H1   C3   C4   118.06  3.000
 U8Q  H1   C3   C2   121.01  3.000
 U8Q  C4   C3   C2   120.93  3.000
 U8Q  H2   C4   C5   121.75  3.000
 U8Q  H2   C4   C3   118.24  3.000
 U8Q  C5   C4   C3   120.01  3.000
 U8Q  C11  C5   O1   115.76  3.000
 U8Q  O1   C5   C4   125.26  3.000
 U8Q  C11  C5   C4   118.97  3.000
 U8Q  C6   O1   C5   121.18  3.000
 U8Q  H3   C6   C10  108.25  3.000
 U8Q  H3   C6   C7   109.66  3.000
 U8Q  C10  C6   C7   110.43  3.000
 U8Q  H3   C6   O1   109.71  3.000
 U8Q  C7   C6   O1   111.59  3.000
 U8Q  C10  C6   O1   107.12  3.000
 U8Q  H5   C7   H4   107.29  3.000
 U8Q  H5   C7   C8   109.53  3.000
 U8Q  H4   C7   C8   109.84  3.000
 U8Q  H5   C7   C6   108.91  3.000
 U8Q  H4   C7   C6   111.40  3.000
 U8Q  C8   C7   C6   109.81  3.000
 U8Q  H7   C8   H6   106.51  3.000
 U8Q  H7   C8   N1   108.12  3.000
 U8Q  H6   C8   N1   108.98  3.000
 U8Q  H7   C8   C7   109.25  3.000
 U8Q  H6   C8   C7   109.75  3.000
 U8Q  N1   C8   C7   113.95  3.000
 U8Q  H8   N1   C9   109.02  3.000
 U8Q  H8   N1   C8   109.00  3.000
 U8Q  C9   N1   C8   111.57  3.000
 U8Q  H11  C9   H10  106.55  3.000
 U8Q  H11  C9   C10  109.18  3.000
 U8Q  H10  C9   C10  109.80  3.000
 U8Q  H11  C9   N1   108.06  3.000
 U8Q  H10  C9   N1   109.03  3.000
 U8Q  C10  C9   N1   113.94  3.000
 U8Q  H13  C10  H12  107.54  3.000
 U8Q  H13  C10  C9   109.57  3.000
 U8Q  H12  C10  C9   110.04  3.000
 U8Q  H13  C10  C6   109.50  3.000
 U8Q  H12  C10  C6   110.27  3.000
 U8Q  C9   C10  C6   109.87  3.000
 U8Q  H14  C11  C12  120.10  3.000
 U8Q  H14  C11  C5   119.33  3.000
 U8Q  C12  C11  C5   120.57  3.000
 U8Q  H15  C12  C11  118.72  3.000
 U8Q  H15  C12  C2   120.80  3.000
 U8Q  C11  C12  C2   120.48  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
 U8Q  CONST_01  C5   C11  C12  C2     0.00   0.0  0
 U8Q  CONST_02  C5   C4   C3   C2     0.00   0.0  0
 U8Q  CONST_03  C11  C12  C2   C3     0.00   0.0  0
 U8Q  CONST_04  C11  C5   C4   C3     0.00   0.0  0
 U8Q  CONST_05  C12  C11  C5   C4     0.00   0.0  0
 U8Q  CONST_06  C12  C2   C3   C4     0.00   0.0  0
 U8Q  CONST_07  C11  C12  C2   C1   180.00   0.0  0
 U8Q  CONST_08  C4   C3   C2   C1   180.00   0.0  0
 U8Q  CONST_09  O1   C5   C4   C3   180.00   0.0  0
 U8Q  CONST_10  C12  C11  C5   O1   180.00   0.0  0
 U8Q  CONST_11  H14  C11  C12  C2   180.00   0.0  0
 U8Q  CONST_12  H2   C4   C3   C2   180.00   0.0  0
 U8Q  CONST_13  H15  C12  C2   C3   180.00   0.0  0
 U8Q  CONST_14  H1   C3   C4   C5   180.00   0.0  0
 U8Q  Var_01    N1   C9   C10  C6    54.83  30.0  1
 U8Q  Var_02    N1   C8   C7   C6   -54.62  30.0  1
 U8Q  Var_03    C9   N1   C8   C7    53.65  30.0  1
 U8Q  Var_04    C10  C9   N1   C8   -53.73  30.0  1
 U8Q  Var_05    C11  C5   O1   C6  -178.33  30.0  2
 U8Q  Var_06    C12  C2   C1   F1   -53.40  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 U8Q  chir_01  C6  C10  O1  C7  negativ

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
 U8Q  plan-1  C1   0.020
 U8Q  plan-1  C2   0.020
 U8Q  plan-1  C3   0.020
 U8Q  plan-1  C4   0.020
 U8Q  plan-1  C5   0.020
 U8Q  plan-1  O1   0.020
 U8Q  plan-1  C11  0.020
 U8Q  plan-1  C12  0.020
 U8Q  plan-1  H1   0.020
 U8Q  plan-1  H2   0.020
 U8Q  plan-1  H14  0.020
 U8Q  plan-1  H15  0.020

