# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 13:36:33 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: (2~{R})-2-phenylpiperidine-1-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=CN1CCCC[C@@H]1c2ccccc2
#
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
 6WG  6WG  (2~{R})-2-phenylpiperidine-1-carbaldehyde  ligand  29  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6WG
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
 6WG  C4   C  CR6   0   0.067  -1.0345   0.3801  -0.1166
 6WG  C7   C  CH1   0  -0.100   0.4390   0.6127  -0.3506
 6WG  C6   C  CR16  0  -0.240  -3.2993   0.3878  -0.9635
 6WG  C9   C  CH2   0  -0.450   2.4987   1.8565   0.4303
 6WG  C8   C  CH2   0  -0.428   1.0180   1.5967   0.6700
 6WG  C1   C  CR16  0  -0.264  -3.7798   0.0355   0.2890
 6WG  C2   C  CR16  0  -0.240  -2.8887  -0.1455   1.3406
 6WG  C3   C  CR16  0  -0.284  -1.5281   0.0279   1.1395
 6WG  C5   C  CR16  0  -0.306  -1.9344   0.5565  -1.1624
 6WG  C10  C  CH2   0  -0.433   3.2675   0.5441   0.4064
 6WG  C11  C  CH2   0  -0.305   2.6630  -0.4094  -0.6111
 6WG  N1   N  NT    0  -0.430   1.2421  -0.6165  -0.3682
 6WG  C12  C  C1    0   0.255   0.7256  -1.8551  -0.3920
 6WG  O1   O  O     0  -0.503   1.3688  -2.8873  -0.5156
 6WG  H6   H  HCH1  0   0.254   0.5430   1.0695  -1.3434
 6WG  H5   H  HCR6  0   0.258  -3.9854   0.5342  -1.7877
 6WG  H10  H  HCH2  0   0.221   2.6294   2.3746  -0.5255
 6WG  H9   H  HCH2  0   0.243   2.8914   2.5211   1.2020
 6WG  H8   H  HCH2  0   0.248   0.4484   2.5260   0.6067
 6WG  H7   H  HCH2  0   0.232   0.8739   1.2042   1.6807
 6WG  H1   H  HCR6  0   0.259  -4.8423  -0.0944   0.4484
 6WG  H2   H  HCR6  0   0.258  -3.2555  -0.4215   2.3207
 6WG  H3   H  HCR6  0   0.260  -0.8469  -0.1177   1.9692
 6WG  H4   H  HCR6  0   0.256  -1.5660   0.8325  -2.1434
 6WG  H12  H  HCH2  0   0.242   4.3157   0.7117   0.1509
 6WG  H11  H  HCH2  0   0.226   3.2491   0.0787   1.3961
 6WG  H14  H  HCH2  0   0.236   2.7918  -0.0023  -1.6211
 6WG  H13  H  HCH2  0   0.263   3.1647  -1.3733  -0.5866
 6WG  H15  H  H     0   0.207  -0.3645  -1.8758  -0.2793

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
 6WG  C2   C1   aromatic  1.390  0.020  1.390
 6WG  C2   C3   aromatic  1.386  0.020  1.386
 6WG  C1   C6   aromatic  1.387  0.020  1.387
 6WG  C3   C4   aromatic  1.395  0.020  1.395
 6WG  C6   C5   aromatic  1.390  0.020  1.390
 6WG  C4   C5   aromatic  1.391  0.020  1.391
 6WG  C4   C7   single    1.510  0.020  1.510
 6WG  O1   C12  double    1.222  0.020  1.222
 6WG  C12  N1   single    1.342  0.020  1.342
 6WG  N1   C7   single    1.468  0.020  1.468
 6WG  N1   C11  single    1.456  0.020  1.456
 6WG  C7   C8   single    1.531  0.020  1.531
 6WG  C11  C10  single    1.520  0.020  1.520
 6WG  C8   C9   single    1.522  0.020  1.522
 6WG  C10  C9   single    1.521  0.020  1.521
 6WG  C7   H6   single    0.970  0.020  1.090
 6WG  C6   H5   single    0.930  0.020  1.080
 6WG  C9   H10  single    0.970  0.020  1.090
 6WG  C9   H9   single    0.970  0.020  1.090
 6WG  C8   H8   single    0.970  0.020  1.090
 6WG  C8   H7   single    0.970  0.020  1.090
 6WG  C1   H1   single    0.930  0.020  1.080
 6WG  C2   H2   single    0.930  0.020  1.080
 6WG  C3   H3   single    0.930  0.020  1.080
 6WG  C5   H4   single    0.930  0.020  1.080
 6WG  C10  H12  single    0.970  0.020  1.090
 6WG  C10  H11  single    0.970  0.020  1.090
 6WG  C11  H14  single    0.970  0.020  1.090
 6WG  C11  H13  single    0.970  0.020  1.090
 6WG  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
 6WG  C5   C4   C3   118.70  3.000
 6WG  C5   C4   C7   119.69  3.000
 6WG  C3   C4   C7   121.58  3.000
 6WG  H6   C7   N1   106.60  3.000
 6WG  H6   C7   C8   107.43  3.000
 6WG  N1   C7   C8   109.82  3.000
 6WG  H6   C7   C4   107.25  3.000
 6WG  C8   C7   C4   111.39  3.000
 6WG  N1   C7   C4   113.99  3.000
 6WG  H5   C6   C5   119.82  3.000
 6WG  H5   C6   C1   120.16  3.000
 6WG  C5   C6   C1   120.02  3.000
 6WG  H9   C9   H10  106.62  3.000
 6WG  H9   C9   C10  110.77  3.000
 6WG  H10  C9   C10  109.52  3.000
 6WG  H9   C9   C8   110.03  3.000
 6WG  H10  C9   C8   109.53  3.000
 6WG  C10  C9   C8   110.30  3.000
 6WG  H7   C8   H8   106.88  3.000
 6WG  H7   C8   C9   109.57  3.000
 6WG  H8   C8   C9   110.68  3.000
 6WG  H7   C8   C7   109.60  3.000
 6WG  H8   C8   C7   108.12  3.000
 6WG  C9   C8   C7   111.86  3.000
 6WG  H1   C1   C2   120.15  3.000
 6WG  H1   C1   C6   120.24  3.000
 6WG  C2   C1   C6   119.61  3.000
 6WG  H2   C2   C3   119.73  3.000
 6WG  H2   C2   C1   120.07  3.000
 6WG  C3   C2   C1   120.20  3.000
 6WG  H3   C3   C2   119.29  3.000
 6WG  H3   C3   C4   120.07  3.000
 6WG  C2   C3   C4   120.63  3.000
 6WG  H4   C5   C6   119.63  3.000
 6WG  H4   C5   C4   119.54  3.000
 6WG  C6   C5   C4   120.83  3.000
 6WG  H11  C10  H12  107.05  3.000
 6WG  H11  C10  C11  109.39  3.000
 6WG  H12  C10  C11  108.76  3.000
 6WG  H11  C10  C9   110.14  3.000
 6WG  H12  C10  C9   110.88  3.000
 6WG  C11  C10  C9   110.53  3.000
 6WG  H13  C11  H14  107.20  3.000
 6WG  H13  C11  N1   108.69  3.000
 6WG  H14  C11  N1   108.72  3.000
 6WG  H13  C11  C10  110.96  3.000
 6WG  H14  C11  C10  109.70  3.000
 6WG  N1   C11  C10  111.45  3.000
 6WG  C12  N1   C11  120.25  3.000
 6WG  C11  N1   C7   114.61  3.000
 6WG  C12  N1   C7   124.22  3.000
 6WG  H15  C12  O1   121.18  3.000
 6WG  H15  C12  N1   113.47  3.000
 6WG  O1   C12  N1   125.35  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
 6WG  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 6WG  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 6WG  CONST_03  C3   C2   C1   C6     0.00   0.0  0
 6WG  CONST_04  C3   C4   C5   C6     0.00   0.0  0
 6WG  CONST_05  C5   C6   C1   C2     0.00   0.0  0
 6WG  CONST_06  C5   C4   C3   C2     0.00   0.0  0
 6WG  CONST_07  C2   C3   C4   C7   180.00   0.0  0
 6WG  CONST_08  C6   C5   C4   C7   180.00   0.0  0
 6WG  CONST_09  H2   C2   C3   C4   180.00   0.0  0
 6WG  CONST_10  H5   C6   C5   C4   180.00   0.0  0
 6WG  CONST_11  H3   C3   C4   C7     0.00   0.0  0
 6WG  CONST_12  H4   C5   C4   C7     0.00   0.0  0
 6WG  CONST_13  H1   C1   C2   C3   180.00   0.0  0
 6WG  CONST_14  O1   C12  N1   C7   180.00   0.0  0
 6WG  CONST_15  O1   C12  N1   C11    0.00   0.0  0
 6WG  Var_01    C10  C11  N1   C7    56.42  30.0  1
 6WG  Var_02    C10  C9   C8   C7   -54.70  30.0  1
 6WG  Var_03    N1   C11  C10  C9   -54.89  30.0  1
 6WG  Var_04    C11  C10  C9   C8    54.49  30.0  1

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
 6WG  chir_01  C7  C4  N1  C8  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
 6WG  plan-1  C4   0.020
 6WG  plan-1  C7   0.020
 6WG  plan-1  C6   0.020
 6WG  plan-1  C1   0.020
 6WG  plan-1  C2   0.020
 6WG  plan-1  C3   0.020
 6WG  plan-1  C5   0.020
 6WG  plan-1  H5   0.020
 6WG  plan-1  H1   0.020
 6WG  plan-1  H2   0.020
 6WG  plan-1  H3   0.020
 6WG  plan-1  H4   0.020
 6WG  plan-2  C7   0.020
 6WG  plan-2  C11  0.020
 6WG  plan-2  N1   0.020
 6WG  plan-2  C12  0.020
 6WG  plan-2  O1   0.020
 6WG  plan-2  H15  0.020

