# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 17:10:46 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 4-[(~{E})-2-(4-fluorophenyl)ethenyl]-1-[(~{E})-prop-1-enyl]piperidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C\N1CCC(CC1)\C=C\c2ccc(F)cc2
#
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
 K6Q  K6Q  4-[(~{E})-2-(4-fluorophenyl)ethenyl]-1-[(~{E})-prop-1-enyl]piperidine  ligand  38  18  .  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_K6Q
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
 K6Q  FAB  F  F     0  -0.316  -6.3590  -1.3921   0.4130
 K6Q  CAP  C  CR6   0   0.509  -5.1343  -0.8651   0.2507
 K6Q  CAG  C  CR16  0  -0.398  -5.0140   0.4214  -0.2332
 K6Q  CAI  C  CR16  0  -0.302  -3.7416   0.9491  -0.3969
 K6Q  CAH  C  CR16  0  -0.389  -4.0275  -1.6308   0.5716
 K6Q  CAJ  C  CR16  0  -0.312  -2.7664  -1.0862   0.4007
 K6Q  CAQ  C  CR6   0   0.144  -2.5956   0.2148  -0.0840
 K6Q  CAD  C  C1    0  -0.312  -1.2826   0.8358  -0.2834
 K6Q  CAE  C  C1    0  -0.169  -0.0908   0.3175   0.0172
 K6Q  CAR  C  CH1   0  -0.315   1.2108   1.0057  -0.2385
 K6Q  CAM  C  CH2   0  -0.420   2.0517   0.2225  -1.2565
 K6Q  CAO  C  CH2   0  -0.338   3.4116   0.8877  -1.4496
 K6Q  CAL  C  CH2   0  -0.415   2.0104   1.1961   1.0575
 K6Q  CAN  C  CH2   0  -0.334   3.3821   1.8021   0.7696
 K6Q  NAS  N  NT    0  -0.413   4.1326   1.0236  -0.2003
 K6Q  CAF  C  C1    0  -0.014   4.8271  -0.0658   0.2958
 K6Q  CAC  C  C1    0  -0.330   5.1199  -1.2257  -0.3049
 K6Q  CAK  C  CH3   0  -0.701   5.9829  -2.2717   0.3300
 K6Q  H1   H  HCR6  0   0.279  -5.8930   1.0030  -0.4784
 K6Q  H2   H  HCR6  0   0.263  -3.6399   1.9586  -0.7766
 K6Q  H3   H  HCR6  0   0.281  -4.1494  -2.6389   0.9459
 K6Q  H4   H  HCR6  0   0.258  -1.9060  -1.6951   0.6467
 K6Q  H5   H  H     0   0.240  -1.3105   1.8282  -0.7266
 K6Q  H6   H  H     0   0.244  -0.0180  -0.6707   0.4674
 K6Q  H7   H  HCH1  0   0.234   1.0039   1.9976  -0.6605
 K6Q  H8   H  HCH2  0   0.225   2.1892  -0.8058  -0.9069
 K6Q  H9   H  HCH2  0   0.237   1.5256   0.1669  -2.2124
 K6Q  H10  H  HCH2  0   0.249   4.0205   0.3428  -2.1713
 K6Q  H11  H  HCH2  0   0.240   3.2672   1.8910  -1.8641
 K6Q  H12  H  HCH2  0   0.238   1.4595   1.8402   1.7473
 K6Q  H13  H  HCH2  0   0.221   2.1368   0.2281   1.5550
 K6Q  H14  H  HCH2  0   0.232   3.2592   2.8166   0.3764
 K6Q  H15  H  HCH2  0   0.249   3.9647   1.8876   1.6889
 K6Q  H16  H  H     0   0.238   5.2085   0.1061   1.2999
 K6Q  H17  H  H     0   0.223   4.7419  -1.4482  -1.2970
 K6Q  H18  H  HCH3  0   0.223   6.8856  -2.4700  -0.2540
 K6Q  H19  H  HCH3  0   0.226   6.3026  -1.9756   1.3304
 K6Q  H20  H  HCH3  0   0.223   5.4593  -3.2267   0.4224

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
 K6Q  CAK  CAC  single    1.497  0.020  1.497
 K6Q  CAC  CAF  double    1.339  0.020  1.339
 K6Q  CAF  NAS  single    1.384  0.020  1.384
 K6Q  CAO  NAS  single    1.449  0.020  1.449
 K6Q  CAO  CAM  single    1.526  0.020  1.526
 K6Q  NAS  CAN  single    1.453  0.020  1.453
 K6Q  CAM  CAR  single    1.535  0.020  1.535
 K6Q  CAN  CAL  single    1.527  0.020  1.527
 K6Q  CAR  CAL  single    1.535  0.020  1.535
 K6Q  CAR  CAE  single    1.494  0.020  1.494
 K6Q  CAE  CAD  double    1.334  0.020  1.334
 K6Q  CAD  CAQ  single    1.466  0.020  1.466
 K6Q  CAQ  CAI  aromatic  1.397  0.020  1.397
 K6Q  CAQ  CAJ  aromatic  1.399  0.020  1.399
 K6Q  CAI  CAG  aromatic  1.387  0.020  1.387
 K6Q  CAJ  CAH  aromatic  1.384  0.020  1.384
 K6Q  CAG  CAP  aromatic  1.380  0.020  1.380
 K6Q  CAH  CAP  aromatic  1.384  0.020  1.384
 K6Q  CAP  FAB  single    1.343  0.020  1.343
 K6Q  CAG  H1   single    0.930  0.020  1.080
 K6Q  CAI  H2   single    0.930  0.020  1.080
 K6Q  CAH  H3   single    0.930  0.020  1.080
 K6Q  CAJ  H4   single    0.930  0.020  1.080
 K6Q  CAD  H5   single    0.930  0.020  1.080
 K6Q  CAE  H6   single    0.930  0.020  1.080
 K6Q  CAR  H7   single    0.970  0.020  1.090
 K6Q  CAM  H8   single    0.970  0.020  1.090
 K6Q  CAM  H9   single    0.970  0.020  1.090
 K6Q  CAO  H10  single    0.970  0.020  1.090
 K6Q  CAO  H11  single    0.970  0.020  1.090
 K6Q  CAL  H12  single    0.970  0.020  1.090
 K6Q  CAL  H13  single    0.970  0.020  1.090
 K6Q  CAN  H14  single    0.970  0.020  1.090
 K6Q  CAN  H15  single    0.970  0.020  1.090
 K6Q  CAF  H16  single    0.930  0.020  1.080
 K6Q  CAC  H17  single    0.930  0.020  1.080
 K6Q  CAK  H18  single    0.970  0.020  1.090
 K6Q  CAK  H19  single    0.970  0.020  1.090
 K6Q  CAK  H20  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
 K6Q  CAH  CAP  CAG  121.85  3.000
 K6Q  CAH  CAP  FAB  118.96  3.000
 K6Q  CAG  CAP  FAB  119.19  3.000
 K6Q  H1   CAG  CAI  120.92  3.000
 K6Q  H1   CAG  CAP  120.65  3.000
 K6Q  CAI  CAG  CAP  118.43  3.000
 K6Q  H2   CAI  CAQ  119.43  3.000
 K6Q  H2   CAI  CAG  118.82  3.000
 K6Q  CAQ  CAI  CAG  121.75  3.000
 K6Q  H3   CAH  CAJ  120.78  3.000
 K6Q  H3   CAH  CAP  120.38  3.000
 K6Q  CAJ  CAH  CAP  118.84  3.000
 K6Q  H4   CAJ  CAQ  120.32  3.000
 K6Q  H4   CAJ  CAH  118.35  3.000
 K6Q  CAQ  CAJ  CAH  121.33  3.000
 K6Q  CAD  CAQ  CAJ  123.40  3.000
 K6Q  CAJ  CAQ  CAI  117.80  3.000
 K6Q  CAD  CAQ  CAI  118.80  3.000
 K6Q  H5   CAD  CAE  118.00  3.000
 K6Q  H5   CAD  CAQ  114.78  3.000
 K6Q  CAE  CAD  CAQ  127.22  3.000
 K6Q  H6   CAE  CAR  115.51  3.000
 K6Q  H6   CAE  CAD  120.38  3.000
 K6Q  CAR  CAE  CAD  124.10  3.000
 K6Q  H7   CAR  CAL  108.10  3.000
 K6Q  H7   CAR  CAM  108.02  3.000
 K6Q  CAL  CAR  CAM  109.75  3.000
 K6Q  H7   CAR  CAE  108.53  3.000
 K6Q  CAL  CAR  CAE  111.50  3.000
 K6Q  CAM  CAR  CAE  110.83  3.000
 K6Q  H9   CAM  H8   106.99  3.000
 K6Q  H9   CAM  CAO  109.91  3.000
 K6Q  H8   CAM  CAO  109.75  3.000
 K6Q  H9   CAM  CAR  110.02  3.000
 K6Q  H8   CAM  CAR  109.65  3.000
 K6Q  CAO  CAM  CAR  110.46  3.000
 K6Q  H11  CAO  H10  106.32  3.000
 K6Q  H11  CAO  NAS  107.82  3.000
 K6Q  H10  CAO  NAS  109.86  3.000
 K6Q  H11  CAO  CAM  109.25  3.000
 K6Q  H10  CAO  CAM  111.32  3.000
 K6Q  NAS  CAO  CAM  112.04  3.000
 K6Q  H13  CAL  H12  106.99  3.000
 K6Q  H13  CAL  CAN  109.43  3.000
 K6Q  H12  CAL  CAN  109.75  3.000
 K6Q  H13  CAL  CAR  109.51  3.000
 K6Q  H12  CAL  CAR  110.09  3.000
 K6Q  CAN  CAL  CAR  110.98  3.000
 K6Q  H15  CAN  H14  106.85  3.000
 K6Q  H15  CAN  NAS  109.18  3.000
 K6Q  H14  CAN  NAS  108.34  3.000
 K6Q  H15  CAN  CAL  110.59  3.000
 K6Q  H14  CAN  CAL  109.55  3.000
 K6Q  NAS  CAN  CAL  112.17  3.000
 K6Q  CAF  NAS  CAN  116.22  3.000
 K6Q  CAN  NAS  CAO  111.65  3.000
 K6Q  CAF  NAS  CAO  119.01  3.000
 K6Q  H16  CAF  CAC  118.33  3.000
 K6Q  H16  CAF  NAS  112.49  3.000
 K6Q  CAC  CAF  NAS  129.12  3.000
 K6Q  H17  CAC  CAK  116.45  3.000
 K6Q  H17  CAC  CAF  120.79  3.000
 K6Q  CAK  CAC  CAF  122.75  3.000
 K6Q  H20  CAK  H19  107.45  3.000
 K6Q  H20  CAK  H18  106.39  3.000
 K6Q  H19  CAK  H18  107.28  3.000
 K6Q  H20  CAK  CAC  111.72  3.000
 K6Q  H19  CAK  CAC  111.59  3.000
 K6Q  H18  CAK  CAC  112.09  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
 K6Q  CONST_01  CAQ  CAI  CAG  CAP     0.00   0.0  0
 K6Q  CONST_02  CAQ  CAJ  CAH  CAP     0.00   0.0  0
 K6Q  CONST_03  CAJ  CAQ  CAI  CAG     0.00   0.0  0
 K6Q  CONST_04  CAJ  CAH  CAP  CAG     0.00   0.0  0
 K6Q  CONST_05  CAH  CAJ  CAQ  CAI     0.00   0.0  0
 K6Q  CONST_06  CAH  CAP  CAG  CAI     0.00   0.0  0
 K6Q  CONST_07  CAI  CAG  CAP  FAB   180.00   0.0  0
 K6Q  CONST_08  CAJ  CAH  CAP  FAB   180.00   0.0  0
 K6Q  CONST_09  CAD  CAQ  CAI  CAG   180.00   0.0  0
 K6Q  CONST_10  CAD  CAQ  CAJ  CAH   180.00   0.0  0
 K6Q  CONST_11  H2   CAI  CAG  CAP   180.00   0.0  0
 K6Q  CONST_12  H4   CAJ  CAH  CAP   180.00   0.0  0
 K6Q  CONST_13  H3   CAH  CAP  CAG   180.00   0.0  0
 K6Q  CONST_14  H1   CAG  CAP  CAH   180.00   0.0  0
 K6Q  Var_01    NAS  CAO  CAM  CAR    56.58  30.0  1
 K6Q  Var_02    NAS  CAN  CAL  CAR   -54.98  30.0  1
 K6Q  Var_03    CAN  NAS  CAO  CAM   -58.54  30.0  1
 K6Q  Var_04    CAL  CAN  NAS  CAO    57.63  30.0  1
 K6Q  Var_05    CAR  CAE  CAD  CAQ   178.91   0.0  2
 K6Q  Var_06    CAE  CAD  CAQ  CAI   176.53  30.0  2
 K6Q  Var_07    CAC  CAF  NAS  CAO    11.25  30.0  2
 K6Q  Var_08    CAK  CAC  CAF  NAS   174.80   0.0  2
 K6Q  Var_09    H18  CAK  CAC  CAF  -118.68  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
 K6Q  chir_01  CAR  CAM  CAL  CAE  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
 K6Q  plan-1  FAB  0.020
 K6Q  plan-1  CAP  0.020
 K6Q  plan-1  CAG  0.020
 K6Q  plan-1  CAI  0.020
 K6Q  plan-1  CAH  0.020
 K6Q  plan-1  CAJ  0.020
 K6Q  plan-1  CAQ  0.020
 K6Q  plan-1  CAD  0.020
 K6Q  plan-1  H1   0.020
 K6Q  plan-1  H2   0.020
 K6Q  plan-1  H3   0.020
 K6Q  plan-1  H4   0.020
 K6Q  plan-2  NAS  0.020
 K6Q  plan-2  CAF  0.020
 K6Q  plan-2  CAC  0.020
 K6Q  plan-2  CAK  0.020
 K6Q  plan-2  H16  0.020
 K6Q  plan-2  H17  0.020
 K6Q  plan-3  CAQ  0.020
 K6Q  plan-3  CAD  0.020
 K6Q  plan-3  CAE  0.020
 K6Q  plan-3  CAR  0.020
 K6Q  plan-3  H5   0.020
 K6Q  plan-3  H6   0.020

