# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 18:28:15 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 1-[(~{E})-prop-1-enyl]-4-[(~{E})-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C\N1CCC(CC1)\C=C\c2ccc(cc2)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
 K72  K72  1-[(~{E})-prop-1-enyl]-4-[(~{E})-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidine  ligand  41  21  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K72
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
 K72  CAA  C  CH3   0  -0.700   7.1665   2.4218  -0.3311
 K72  CAE  C  C1    0  -0.331   6.3584   1.3116   0.2665
 K72  CAH  C  C1    0  -0.013   6.0718   0.1859  -0.3991
 K72  NAT  N  NT    0  -0.414   5.4327  -0.9558   0.0494
 K72  CAP  C  CH2   0  -0.333   4.6620  -1.6916  -0.9377
 K72  CAN  C  CH2   0  -0.414   3.2574  -1.1187  -1.1113
 K72  CAO  C  CH2   0  -0.337   4.7754  -0.9389   1.3402
 K72  CAM  C  CH2   0  -0.420   3.3783  -0.3264   1.2666
 K72  CAS  C  CH1   0  -0.320   2.5220  -1.0732   0.2350
 K72  CAG  C  C1    0  -0.160   1.1741  -0.4450   0.0966
 K72  CAF  C  C1    0  -0.318   0.0261  -1.1042   0.2652
 K72  CAQ  C  CR6   0   0.162  -1.3262  -0.5555   0.1463
 K72  CAI  C  CR16  0  -0.319  -1.5906   0.8054  -0.0361
 K72  CAK  C  CR16  0  -0.249  -2.8872   1.2740  -0.1352
 K72  CAR  C  CR6   0  -0.221  -3.9603   0.3911  -0.0496
 K72  CAU  C  CT    0   1.050  -5.3610   0.8894  -0.1958
 K72  FAC  F  F     0  -0.316  -5.7739   0.8540  -1.4738
 K72  FAD  F  F     0  -0.309  -6.2351   0.1571   0.5059
 K72  FAB  F  F     0  -0.308  -5.4951   2.1572   0.2122
 K72  CAL  C  CR16  0  -0.260  -3.7174  -0.9648   0.1297
 K72  CAJ  C  CR16  0  -0.306  -2.4155  -1.4256   0.2280
 K72  H1   H  HCH3  0   0.222   6.6091   3.3619  -0.3561
 K72  H2   H  HCH3  0   0.223   8.0777   2.6188   0.2399
 K72  H3   H  HCH3  0   0.226   7.4683   2.1927  -1.3543
 K72  H4   H  H     0   0.224   6.0207   1.4554   1.2875
 K72  H5   H  H     0   0.238   6.4130   0.0940  -1.4278
 K72  H6   H  HCH2  0   0.249   5.1993  -1.6904  -1.8879
 K72  H7   H  HCH2  0   0.233   4.5934  -2.7355  -0.6146
 K72  H8   H  HCH2  0   0.223   3.3245  -0.1085  -1.5298
 K72  H9   H  HCH2  0   0.240   2.6955  -1.7257  -1.8252
 K72  H10  H  HCH2  0   0.241   4.6968  -1.9734   1.6907
 K72  H11  H  HCH2  0   0.250   5.3975  -0.4154   2.0664
 K72  H12  H  HCH2  0   0.239   2.9049  -0.3639   2.2504
 K72  H13  H  HCH2  0   0.226   3.4532   0.7291   0.9856
 K72  H14  H  HCH1  0   0.237   2.3893  -2.1065   0.5806
 K72  H15  H  H     0   0.253   1.1689   0.6114  -0.1639
 K72  H16  H  H     0   0.245   0.0740  -2.1625   0.5083
 K72  H17  H  HCR6  0   0.262  -0.7791   1.5188  -0.0910
 K72  H18  H  HCR6  0   0.272  -3.0492   2.3353  -0.2693
 K72  H19  H  HCR6  0   0.273  -4.5314  -1.6740   0.1986
 K72  H20  H  HCR6  0   0.262  -2.2420  -2.4850   0.3713

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
 K72  CAA  CAE  single    1.498  0.020  1.498
 K72  CAE  CAH  double    1.339  0.020  1.339
 K72  CAH  NAT  single    1.383  0.020  1.383
 K72  CAO  NAT  single    1.449  0.020  1.449
 K72  CAO  CAM  single    1.527  0.020  1.527
 K72  NAT  CAP  single    1.452  0.020  1.452
 K72  CAM  CAS  single    1.535  0.020  1.535
 K72  CAP  CAN  single    1.527  0.020  1.527
 K72  CAS  CAN  single    1.535  0.020  1.535
 K72  CAS  CAG  single    1.494  0.020  1.494
 K72  CAG  CAF  double    1.334  0.020  1.334
 K72  CAF  CAQ  single    1.464  0.020  1.464
 K72  CAQ  CAJ  aromatic  1.397  0.020  1.397
 K72  CAQ  CAI  aromatic  1.398  0.020  1.398
 K72  CAJ  CAL  aromatic  1.385  0.020  1.385
 K72  CAI  CAK  aromatic  1.382  0.020  1.382
 K72  CAL  CAR  aromatic  1.389  0.020  1.389
 K72  CAK  CAR  aromatic  1.392  0.020  1.392
 K72  CAR  CAU  single    1.494  0.020  1.494
 K72  FAB  CAU  single    1.339  0.020  1.339
 K72  CAU  FAC  single    1.344  0.020  1.344
 K72  CAU  FAD  single    1.339  0.020  1.339
 K72  CAA  H1   single    0.970  0.020  1.090
 K72  CAA  H2   single    0.970  0.020  1.090
 K72  CAA  H3   single    0.970  0.020  1.090
 K72  CAE  H4   single    0.930  0.020  1.080
 K72  CAH  H5   single    0.930  0.020  1.080
 K72  CAP  H6   single    0.970  0.020  1.090
 K72  CAP  H7   single    0.970  0.020  1.090
 K72  CAN  H8   single    0.970  0.020  1.090
 K72  CAN  H9   single    0.970  0.020  1.090
 K72  CAO  H10  single    0.970  0.020  1.090
 K72  CAO  H11  single    0.970  0.020  1.090
 K72  CAM  H12  single    0.970  0.020  1.090
 K72  CAM  H13  single    0.970  0.020  1.090
 K72  CAS  H14  single    0.970  0.020  1.090
 K72  CAG  H15  single    0.930  0.020  1.080
 K72  CAF  H16  single    0.930  0.020  1.080
 K72  CAI  H17  single    0.930  0.020  1.080
 K72  CAK  H18  single    0.930  0.020  1.080
 K72  CAL  H19  single    0.930  0.020  1.080
 K72  CAJ  H20  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
 K72  H3   CAA  H2   107.29  3.000
 K72  H3   CAA  H1   107.47  3.000
 K72  H2   CAA  H1   106.38  3.000
 K72  H3   CAA  CAE  111.58  3.000
 K72  H2   CAA  CAE  112.02  3.000
 K72  H1   CAA  CAE  111.81  3.000
 K72  H4   CAE  CAH  120.84  3.000
 K72  H4   CAE  CAA  116.44  3.000
 K72  CAH  CAE  CAA  122.71  3.000
 K72  H5   CAH  NAT  112.45  3.000
 K72  H5   CAH  CAE  118.30  3.000
 K72  NAT  CAH  CAE  129.18  3.000
 K72  CAO  NAT  CAP  111.76  3.000
 K72  CAP  NAT  CAH  116.30  3.000
 K72  CAO  NAT  CAH  119.27  3.000
 K72  H7   CAP  H6   106.78  3.000
 K72  H7   CAP  CAN  109.49  3.000
 K72  H6   CAP  CAN  110.70  3.000
 K72  H7   CAP  NAT  108.40  3.000
 K72  H6   CAP  NAT  109.25  3.000
 K72  CAN  CAP  NAT  112.05  3.000
 K72  H9   CAN  H8   107.11  3.000
 K72  H9   CAN  CAS  110.07  3.000
 K72  H8   CAN  CAS  109.70  3.000
 K72  H9   CAN  CAP  109.82  3.000
 K72  H8   CAN  CAP  109.46  3.000
 K72  CAS  CAN  CAP  110.62  3.000
 K72  H11  CAO  H10  106.35  3.000
 K72  H11  CAO  CAM  111.20  3.000
 K72  H10  CAO  CAM  109.18  3.000
 K72  H11  CAO  NAT  109.89  3.000
 K72  H10  CAO  NAT  107.86  3.000
 K72  CAM  CAO  NAT  112.14  3.000
 K72  H13  CAM  H12  107.09  3.000
 K72  H13  CAM  CAS  109.56  3.000
 K72  H12  CAM  CAS  110.30  3.000
 K72  H13  CAM  CAO  109.66  3.000
 K72  H12  CAM  CAO  109.83  3.000
 K72  CAS  CAM  CAO  110.34  3.000
 K72  H14  CAS  CAG  108.42  3.000
 K72  H14  CAS  CAM  108.30  3.000
 K72  CAG  CAS  CAM  111.17  3.000
 K72  H14  CAS  CAN  107.83  3.000
 K72  CAG  CAS  CAN  111.33  3.000
 K72  CAM  CAS  CAN  109.68  3.000
 K72  H15  CAG  CAF  120.38  3.000
 K72  H15  CAG  CAS  115.77  3.000
 K72  CAF  CAG  CAS  123.84  3.000
 K72  H16  CAF  CAQ  115.07  3.000
 K72  H16  CAF  CAG  118.12  3.000
 K72  CAQ  CAF  CAG  126.80  3.000
 K72  CAJ  CAQ  CAI  117.82  3.000
 K72  CAI  CAQ  CAF  123.36  3.000
 K72  CAJ  CAQ  CAF  118.82  3.000
 K72  H17  CAI  CAK  118.45  3.000
 K72  H17  CAI  CAQ  120.44  3.000
 K72  CAK  CAI  CAQ  121.11  3.000
 K72  H18  CAK  CAR  120.95  3.000
 K72  H18  CAK  CAI  118.81  3.000
 K72  CAR  CAK  CAI  120.24  3.000
 K72  CAL  CAR  CAU  120.15  3.000
 K72  CAU  CAR  CAK  120.34  3.000
 K72  CAL  CAR  CAK  119.48  3.000
 K72  FAB  CAU  FAD  107.03  3.000
 K72  FAD  CAU  FAC  106.47  3.000
 K72  FAB  CAU  FAC  106.51  3.000
 K72  FAD  CAU  CAR  112.23  3.000
 K72  FAC  CAU  CAR  111.87  3.000
 K72  FAB  CAU  CAR  112.33  3.000
 K72  H19  CAL  CAJ  119.00  3.000
 K72  H19  CAL  CAR  121.10  3.000
 K72  CAJ  CAL  CAR  119.90  3.000
 K72  H20  CAJ  CAL  119.05  3.000
 K72  H20  CAJ  CAQ  119.49  3.000
 K72  CAL  CAJ  CAQ  121.46  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
 K72  CONST_01  CAR  CAL  CAJ  CAQ    0.00   0.0  0
 K72  CONST_02  CAR  CAK  CAI  CAQ    0.00   0.0  0
 K72  CONST_03  CAL  CAJ  CAQ  CAI    0.00   0.0  0
 K72  CONST_04  CAL  CAR  CAK  CAI    0.00   0.0  0
 K72  CONST_05  CAJ  CAQ  CAI  CAK    0.00   0.0  0
 K72  CONST_06  CAJ  CAL  CAR  CAK    0.00   0.0  0
 K72  CONST_07  CAL  CAJ  CAQ  CAF  180.00   0.0  0
 K72  CONST_08  CAK  CAI  CAQ  CAF  180.00   0.0  0
 K72  CONST_09  CAU  CAR  CAK  CAI  180.00   0.0  0
 K72  CONST_10  CAJ  CAL  CAR  CAU  180.00   0.0  0
 K72  CONST_11  H19  CAL  CAJ  CAQ  180.00   0.0  0
 K72  CONST_12  H18  CAK  CAI  CAQ  180.00   0.0  0
 K72  CONST_13  H20  CAJ  CAQ  CAI  180.00   0.0  0
 K72  CONST_14  H17  CAI  CAK  CAR  180.00   0.0  0
 K72  Var_01    CAS  CAM  CAO  NAT   56.25  30.0  1
 K72  Var_02    CAS  CAN  CAP  NAT  -55.68  30.0  1
 K72  Var_03    CAM  CAO  NAT  CAP  -58.09  30.0  1
 K72  Var_04    CAO  NAT  CAP  CAN   57.73  30.0  1
 K72  Var_05    CAQ  CAF  CAG  CAS  179.98   0.0  2
 K72  Var_06    CAJ  CAQ  CAF  CAG  173.76  30.0  2
 K72  Var_07    FAB  CAU  CAR  CAK  -29.23  30.0  2
 K72  Var_08    NAT  CAH  CAE  CAA  174.52   0.0  2
 K72  Var_09    H1   CAA  CAE  CAH  120.96  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
 K72  chir_01  CAS  CAM  CAN  CAG  positiv

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
 K72  plan-1  CAF  0.020
 K72  plan-1  CAQ  0.020
 K72  plan-1  CAI  0.020
 K72  plan-1  CAK  0.020
 K72  plan-1  CAR  0.020
 K72  plan-1  CAU  0.020
 K72  plan-1  CAL  0.020
 K72  plan-1  CAJ  0.020
 K72  plan-1  H17  0.020
 K72  plan-1  H18  0.020
 K72  plan-1  H19  0.020
 K72  plan-1  H20  0.020
 K72  plan-2  CAA  0.020
 K72  plan-2  CAE  0.020
 K72  plan-2  CAH  0.020
 K72  plan-2  NAT  0.020
 K72  plan-2  H4   0.020
 K72  plan-2  H5   0.020
 K72  plan-3  CAS  0.020
 K72  plan-3  CAG  0.020
 K72  plan-3  CAF  0.020
 K72  plan-3  CAQ  0.020
 K72  plan-3  H15  0.020
 K72  plan-3  H16  0.020

