# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 22:56:37 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: phenyl(piperidin-1-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(N1CCCCC1)c2ccccc2
#
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
 0OL  0OL  phenyl(piperidin-1-yl)methanone  ligand  29  14  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0OL
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
 0OL  CAJ  C  CH2   0  -0.315  -2.4470  -0.8060   0.7143
 0OL  CAH  C  CH2   0  -0.435  -3.3964  -0.4779  -0.4307
 0OL  CAG  C  CH2   0  -0.445  -3.4793   1.0303  -0.6411
 0OL  CAI  C  CH2   0  -0.426  -2.0868   1.6264  -0.8106
 0OL  CAK  C  CH2   0  -0.315  -1.1697   1.2337   0.3432
 0OL  NAN  N  NT    0  -0.442  -1.1344  -0.2149   0.4963
 0OL  CAL  C  C     0   0.512  -0.0906  -0.9931   0.1468
 0OL  OAA  O  O     0  -0.492  -0.1848  -2.1997  -0.0461
 0OL  CAM  C  CR6   0  -0.072   1.2567  -0.3466   0.0470
 0OL  CAE  C  CR16  0  -0.257   1.8087   0.3297   1.1324
 0OL  CAC  C  CR16  0  -0.244   3.0999   0.8323   1.0588
 0OL  CAB  C  CR16  0  -0.254   3.8419   0.6752  -0.1047
 0OL  CAD  C  CR16  0  -0.246   3.2948  -0.0002  -1.1881
 0OL  CAF  C  CR16  0  -0.273   2.0124  -0.5243  -1.1077
 0OL  H1   H  HCH2  0   0.241  -2.8442  -0.3974   1.6495
 0OL  H2   H  HCH2  0   0.262  -2.3427  -1.8792   0.8471
 0OL  H3   H  HCH2  0   0.226  -3.0442  -0.9676  -1.3440
 0OL  H4   H  HCH2  0   0.239  -4.3822  -0.8915  -0.2072
 0OL  H5   H  HCH2  0   0.239  -4.1005   1.2624  -1.5084
 0OL  H6   H  HCH2  0   0.218  -3.9670   1.4907   0.2249
 0OL  H7   H  HCH2  0   0.223  -1.6430   1.2772  -1.7484
 0OL  H8   H  HCH2  0   0.241  -2.1351   2.7159  -0.8665
 0OL  H9   H  HCH2  0   0.271  -0.1688   1.6191   0.1711
 0OL  H10  H  HCH2  0   0.240  -1.5295   1.6765   1.2774
 0OL  H11  H  HCR6  0   0.265   1.2327   0.4592   2.0408
 0OL  H12  H  HCR6  0   0.261   3.5247   1.3481   1.9098
 0OL  H13  H  HCR6  0   0.261   4.8451   1.0763  -0.1667
 0OL  H14  H  HCR6  0   0.261   3.8705  -0.1232  -2.0963
 0OL  H15  H  HCR6  0   0.260   1.5946  -1.0587  -1.9516

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
 0OL  CAC  CAB  aromatic  1.389  0.020  1.389
 0OL  CAC  CAE  aromatic  1.387  0.020  1.387
 0OL  CAB  CAD  aromatic  1.389  0.020  1.389
 0OL  CAE  CAM  aromatic  1.393  0.020  1.393
 0OL  CAD  CAF  aromatic  1.388  0.020  1.388
 0OL  CAM  CAF  aromatic  1.391  0.020  1.391
 0OL  CAM  CAL  single    1.498  0.020  1.498
 0OL  CAL  OAA  double    1.226  0.020  1.226
 0OL  CAL  NAN  single    1.348  0.020  1.348
 0OL  CAK  NAN  single    1.457  0.020  1.457
 0OL  CAK  CAI  single    1.525  0.020  1.525
 0OL  NAN  CAJ  single    1.456  0.020  1.456
 0OL  CAI  CAG  single    1.524  0.020  1.524
 0OL  CAJ  CAH  single    1.523  0.020  1.523
 0OL  CAH  CAG  single    1.525  0.020  1.525
 0OL  CAJ  H1   single    0.970  0.020  1.090
 0OL  CAJ  H2   single    0.970  0.020  1.090
 0OL  CAH  H3   single    0.970  0.020  1.090
 0OL  CAH  H4   single    0.970  0.020  1.090
 0OL  CAG  H5   single    0.970  0.020  1.090
 0OL  CAG  H6   single    0.970  0.020  1.090
 0OL  CAI  H7   single    0.970  0.020  1.090
 0OL  CAI  H8   single    0.970  0.020  1.090
 0OL  CAK  H9   single    0.970  0.020  1.090
 0OL  CAK  H10  single    0.970  0.020  1.090
 0OL  CAE  H11  single    0.930  0.020  1.080
 0OL  CAC  H12  single    0.930  0.020  1.080
 0OL  CAB  H13  single    0.930  0.020  1.080
 0OL  CAD  H14  single    0.930  0.020  1.080
 0OL  CAF  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
 0OL  H2   CAJ  H1   107.39  3.000
 0OL  H2   CAJ  NAN  109.44  3.000
 0OL  H1   CAJ  NAN  107.66  3.000
 0OL  H2   CAJ  CAH  111.37  3.000
 0OL  H1   CAJ  CAH  109.61  3.000
 0OL  NAN  CAJ  CAH  111.22  3.000
 0OL  H4   CAH  H3   106.96  3.000
 0OL  H4   CAH  CAG  110.71  3.000
 0OL  H3   CAH  CAG  110.17  3.000
 0OL  H4   CAH  CAJ  109.10  3.000
 0OL  H3   CAH  CAJ  109.29  3.000
 0OL  CAG  CAH  CAJ  110.52  3.000
 0OL  H6   CAG  H5   106.59  3.000
 0OL  H6   CAG  CAI  109.29  3.000
 0OL  H5   CAG  CAI  110.39  3.000
 0OL  H6   CAG  CAH  109.32  3.000
 0OL  H5   CAG  CAH  110.53  3.000
 0OL  CAI  CAG  CAH  110.63  3.000
 0OL  H8   CAI  H7   107.00  3.000
 0OL  H8   CAI  CAK  108.80  3.000
 0OL  H7   CAI  CAK  108.80  3.000
 0OL  H8   CAI  CAG  110.82  3.000
 0OL  H7   CAI  CAG  109.93  3.000
 0OL  CAK  CAI  CAG  111.38  3.000
 0OL  H10  CAK  H9   107.13  3.000
 0OL  H10  CAK  NAN  108.69  3.000
 0OL  H9   CAK  NAN  110.30  3.000
 0OL  H10  CAK  CAI  110.11  3.000
 0OL  H9   CAK  CAI  110.05  3.000
 0OL  NAN  CAK  CAI  110.49  3.000
 0OL  CAL  NAN  CAK  124.43  3.000
 0OL  CAK  NAN  CAJ  113.42  3.000
 0OL  CAL  NAN  CAJ  120.17  3.000
 0OL  CAM  CAL  OAA  118.92  3.000
 0OL  OAA  CAL  NAN  123.34  3.000
 0OL  CAM  CAL  NAN  117.68  3.000
 0OL  CAF  CAM  CAE  119.57  3.000
 0OL  CAF  CAM  CAL  119.26  3.000
 0OL  CAE  CAM  CAL  120.94  3.000
 0OL  H11  CAE  CAC  119.73  3.000
 0OL  H11  CAE  CAM  120.05  3.000
 0OL  CAC  CAE  CAM  120.22  3.000
 0OL  H12  CAC  CAB  120.20  3.000
 0OL  H12  CAC  CAE  119.75  3.000
 0OL  CAB  CAC  CAE  120.05  3.000
 0OL  H13  CAB  CAD  120.04  3.000
 0OL  H13  CAB  CAC  120.09  3.000
 0OL  CAD  CAB  CAC  119.87  3.000
 0OL  H14  CAD  CAF  119.82  3.000
 0OL  H14  CAD  CAB  120.02  3.000
 0OL  CAF  CAD  CAB  120.16  3.000
 0OL  H15  CAF  CAD  119.86  3.000
 0OL  H15  CAF  CAM  120.02  3.000
 0OL  CAD  CAF  CAM  120.12  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
 0OL  CONST_01  CAB  CAC  CAE  CAM    0.00   0.0  0
 0OL  CONST_02  CAB  CAD  CAF  CAM    0.00   0.0  0
 0OL  CONST_03  CAD  CAB  CAC  CAE    0.00   0.0  0
 0OL  CONST_04  CAD  CAF  CAM  CAE    0.00   0.0  0
 0OL  CONST_05  CAF  CAD  CAB  CAC    0.00   0.0  0
 0OL  CONST_06  CAF  CAM  CAE  CAC    0.00   0.0  0
 0OL  CONST_07  CAC  CAE  CAM  CAL  180.00   0.0  0
 0OL  CONST_08  CAD  CAF  CAM  CAL  180.00   0.0  0
 0OL  CONST_09  CAM  CAL  NAN  CAJ  180.00   0.0  0
 0OL  CONST_11  H12  CAC  CAE  CAM  180.00   0.0  0
 0OL  CONST_12  H14  CAD  CAF  CAM  180.00   0.0  0
 0OL  CONST_13  H13  CAB  CAC  CAE  180.00   0.0  0
 0OL  CONST_14  H15  CAF  CAM  CAE  180.00   0.0  0
 0OL  CONST_15  H11  CAE  CAC  CAB  180.00   0.0  0
 0OL  CONST_16  OAA  CAL  NAN  CAJ    0.00   0.0  0
 0OL  Var_01    CAI  CAK  NAN  CAJ  -57.38  30.0  1
 0OL  Var_02    CAI  CAG  CAH  CAJ   53.19  30.0  1
 0OL  Var_03    CAK  NAN  CAJ  CAH   58.10  30.0  1
 0OL  Var_04    CAK  CAI  CAG  CAH  -53.36  30.0  1
 0OL  Var_05    NAN  CAK  CAI  CAG   54.55  30.0  1
 0OL  Var_06    NAN  CAJ  CAH  CAG  -55.06  30.0  1
 0OL  Var_07    CAE  CAM  CAL  NAN   56.94  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
 0OL  plan-1  CAL  0.020
 0OL  plan-1  CAM  0.020
 0OL  plan-1  CAE  0.020
 0OL  plan-1  CAC  0.020
 0OL  plan-1  CAB  0.020
 0OL  plan-1  CAD  0.020
 0OL  plan-1  CAF  0.020
 0OL  plan-1  H11  0.020
 0OL  plan-1  H12  0.020
 0OL  plan-1  H13  0.020
 0OL  plan-1  H14  0.020
 0OL  plan-1  H15  0.020
 0OL  plan-2  CAJ  0.020
 0OL  plan-2  CAK  0.020
 0OL  plan-2  NAN  0.020
 0OL  plan-2  CAL  0.020
 0OL  plan-2  OAA  0.020
 0OL  plan-2  CAM  0.020

