# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 12:18:47 2021
#   Inital geometry file: a 82 line input string
#   Ligand name: (4-methoxyphenyl)(piperidin-4-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)C(=O)C2CCNCC2
#
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
 WKP  WKP  (4-methoxyphenyl)(piperidin-4-yl)methanone  ligand  33  16  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WKP
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
 WKP  C13  C  CH2   0  -0.302  -32.6000  21.2064   2.0944
 WKP  C15  C  CH2   0  -0.283  -34.8710  21.3483   2.9953
 WKP  C01  C  CH3   0  -0.440  -35.0659  22.5606  -6.6987
 WKP  C03  C  CR6   0   0.392  -34.5128  22.7733  -4.4018
 WKP  C04  C  CR16  0  -0.328  -33.5813  23.1782  -3.4411
 WKP  C05  C  CR16  0  -0.279  -33.8508  23.0115  -2.0992
 WKP  C06  C  CR6   0  -0.031  -35.0531  22.4420  -1.6655
 WKP  C07  C  CR16  0  -0.251  -35.9731  22.0472  -2.6370
 WKP  C08  C  CR16  0  -0.368  -35.7184  22.2029  -3.9879
 WKP  C09  C  C     0   0.383  -35.3934  22.2574  -0.2316
 WKP  C11  C  CH1   0  -0.383  -34.3187  22.5037   0.8056
 WKP  C12  C  CH2   0  -0.455  -33.3078  21.3313   0.7506
 WKP  C16  C  CH2   0  -0.459  -34.8775  22.6612   2.2288
 WKP  N14  N  NH1   0  -0.599  -33.4995  20.8840   3.1978
 WKP  O10  O  O     0  -0.407  -36.5036  21.8772   0.0884
 WKP  H1   H  HCH2  0   0.241  -31.8286  20.4369   2.0397
 WKP  H2   H  HCH2  0   0.211  -32.0762  22.1470   2.2996
 WKP  H3   H  HCH2  0   0.221  -35.3495  21.4906   3.9686
 WKP  H4   H  HCH2  0   0.201  -35.4882  20.6193   2.4538
 WKP  H5   H  HCH3  0   0.264  -34.5816  22.7920  -7.6437
 WKP  H6   H  HCH3  0   0.234  -35.2661  21.4875  -6.6571
 WKP  H7   H  HCH3  0   0.234  -36.0132  23.1023  -6.6444
 WKP  H8   H  HCR6  0   0.271  -32.6478  23.6240  -3.7597
 WKP  H9   H  HCR6  0   0.262  -33.1050  23.3404  -1.3883
 WKP  H10  H  HCR6  0   0.263  -36.9121  21.6036  -2.3337
 WKP  H11  H  HCR6  0   0.285  -36.4639  21.8799  -4.7015
 WKP  H12  H  HCH1  0   0.269  -33.7880  23.4230   0.5437
 WKP  H13  H  HCH2  0   0.237  -33.8172  20.3888   0.5256
 WKP  H14  H  HCH2  0   0.247  -32.5787  21.4854  -0.0461
 WKP  H15  H  HCH2  0   0.239  -34.2664  23.3883   2.7691
 WKP  H16  H  HCH2  0   0.246  -35.8883  23.0688   2.2083
 WKP  H17  H  HNH1  0   0.346  -33.5095  19.8830   3.3327
 WKP  O02  O  O2    0  -0.461  -34.1691  22.9674  -5.6801

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
 WKP  C01  O02  single    1.417  0.020  1.417
 WKP  O02  C03  single    1.338  0.020  1.338
 WKP  C03  C08  aromatic  1.397  0.020  1.397
 WKP  C03  C04  aromatic  1.398  0.020  1.398
 WKP  C08  C07  aromatic  1.384  0.020  1.384
 WKP  C04  C05  aromatic  1.379  0.020  1.379
 WKP  C07  C06  aromatic  1.395  0.020  1.395
 WKP  C05  C06  aromatic  1.399  0.020  1.399
 WKP  C06  C09  single    1.485  0.020  1.485
 WKP  C09  O10  double    1.216  0.020  1.216
 WKP  C09  C11  single    1.514  0.020  1.514
 WKP  C11  C12  single    1.549  0.020  1.549
 WKP  C11  C16  single    1.537  0.020  1.537
 WKP  C12  C13  single    1.524  0.020  1.524
 WKP  C16  C15  single    1.520  0.020  1.520
 WKP  C13  N14  single    1.460  0.020  1.460
 WKP  C15  N14  single    1.462  0.020  1.462
 WKP  C13  H1   single    0.970  0.020  1.090
 WKP  C13  H2   single    0.970  0.020  1.090
 WKP  C15  H3   single    0.970  0.020  1.090
 WKP  C15  H4   single    0.970  0.020  1.090
 WKP  C01  H5   single    0.970  0.020  1.090
 WKP  C01  H6   single    0.970  0.020  1.090
 WKP  C01  H7   single    0.970  0.020  1.090
 WKP  C04  H8   single    0.930  0.020  1.080
 WKP  C05  H9   single    0.930  0.020  1.080
 WKP  C07  H10  single    0.930  0.020  1.080
 WKP  C08  H11  single    0.930  0.020  1.080
 WKP  C11  H12  single    0.970  0.020  1.090
 WKP  C12  H13  single    0.970  0.020  1.090
 WKP  C12  H14  single    0.970  0.020  1.090
 WKP  C16  H15  single    0.970  0.020  1.090
 WKP  C16  H16  single    0.970  0.020  1.090
 WKP  N14  H17  single    0.890  0.020  1.040

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
 WKP  H2   C13  H1   106.07  3.000
 WKP  H2   C13  N14  110.03  3.000
 WKP  H1   C13  N14  108.54  3.000
 WKP  H2   C13  C12  108.46  3.000
 WKP  H1   C13  C12  110.00  3.000
 WKP  N14  C13  C12  113.48  3.000
 WKP  H4   C15  H3   106.22  3.000
 WKP  H4   C15  N14  112.63  3.000
 WKP  H3   C15  N14  109.17  3.000
 WKP  H4   C15  C16  108.80  3.000
 WKP  H3   C15  C16  109.54  3.000
 WKP  N14  C15  C16  110.37  3.000
 WKP  H7   C01  H6   109.04  3.000
 WKP  H7   C01  H5   108.90  3.000
 WKP  H6   C01  H5   108.91  3.000
 WKP  H7   C01  O02  111.76  3.000
 WKP  H6   C01  O02  111.76  3.000
 WKP  H5   C01  O02  106.38  3.000
 WKP  O02  C03  C08  124.35  3.000
 WKP  C08  C03  C04  119.33  3.000
 WKP  O02  C03  C04  116.32  3.000
 WKP  H8   C04  C05  120.32  3.000
 WKP  H8   C04  C03  119.45  3.000
 WKP  C05  C04  C03  120.23  3.000
 WKP  H9   C05  C06  120.84  3.000
 WKP  H9   C05  C04  117.91  3.000
 WKP  C06  C05  C04  121.25  3.000
 WKP  C09  C06  C07  119.08  3.000
 WKP  C09  C06  C05  123.14  3.000
 WKP  C07  C06  C05  117.78  3.000
 WKP  H10  C07  C08  118.66  3.000
 WKP  H10  C07  C06  119.56  3.000
 WKP  C08  C07  C06  121.79  3.000
 WKP  H11  C08  C07  118.94  3.000
 WKP  H11  C08  C03  121.44  3.000
 WKP  C07  C08  C03  119.62  3.000
 WKP  O10  C09  C11  121.24  3.000
 WKP  C11  C09  C06  118.60  3.000
 WKP  O10  C09  C06  120.13  3.000
 WKP  H12  C11  C16  108.18  3.000
 WKP  H12  C11  C12  108.13  3.000
 WKP  C16  C11  C12  110.35  3.000
 WKP  H12  C11  C09  108.50  3.000
 WKP  C16  C11  C09  113.14  3.000
 WKP  C12  C11  C09  108.41  3.000
 WKP  H14  C12  H13  106.41  3.000
 WKP  H14  C12  C11  110.80  3.000
 WKP  H13  C12  C11  110.81  3.000
 WKP  H14  C12  C13  110.19  3.000
 WKP  H13  C12  C13  109.07  3.000
 WKP  C11  C12  C13  109.50  3.000
 WKP  H16  C16  H15  106.20  3.000
 WKP  H16  C16  C11  110.98  3.000
 WKP  H15  C16  C11  108.83  3.000
 WKP  H16  C16  C15  109.66  3.000
 WKP  H15  C16  C15  108.84  3.000
 WKP  C11  C16  C15  112.14  3.000
 WKP  H17  N14  C15  108.90  3.000
 WKP  H17  N14  C13  109.02  3.000
 WKP  C15  N14  C13  113.78  3.000
 WKP  C03  O02  C01  118.86  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
 WKP  CONST_01  C06  C07  C08  C03     0.00   0.0  0
 WKP  CONST_02  C06  C05  C04  C03     0.00   0.0  0
 WKP  CONST_03  C07  C08  C03  C04     0.00   0.0  0
 WKP  CONST_04  C07  C06  C05  C04     0.00   0.0  0
 WKP  CONST_05  C08  C03  C04  C05     0.00   0.0  0
 WKP  CONST_06  C08  C07  C06  C05     0.00   0.0  0
 WKP  CONST_07  C09  C06  C05  C04   180.00   0.0  0
 WKP  CONST_08  O02  C03  C04  C05   180.00   0.0  0
 WKP  CONST_09  O02  C03  C08  C07   180.00   0.0  0
 WKP  CONST_10  C09  C06  C07  C08   180.00   0.0  0
 WKP  CONST_11  H10  C07  C08  C03   180.00   0.0  0
 WKP  CONST_12  H9   C05  C04  C03   180.00   0.0  0
 WKP  CONST_13  H11  C08  C03  C04   180.00   0.0  0
 WKP  CONST_14  H8   C04  C05  C06   180.00   0.0  0
 WKP  Var_01    C16  C15  N14  C13   -34.19  30.0  1
 WKP  Var_02    C12  C13  N14  C15   -27.49  30.0  1
 WKP  Var_03    N14  C13  C12  C11    62.82  30.0  1
 WKP  Var_04    N14  C15  C16  C11    64.30  30.0  1
 WKP  Var_05    C11  C09  C06  C05    -9.31  30.0  2
 WKP  Var_06    C08  C03  O02  C01    -0.77  30.0  2
 WKP  Var_07    H5   C01  O02  C03  -178.89  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
 WKP  chir_01  C11  C09  C12  C16  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
 WKP  plan-1  C03  0.020
 WKP  plan-1  C04  0.020
 WKP  plan-1  C05  0.020
 WKP  plan-1  C06  0.020
 WKP  plan-1  C07  0.020
 WKP  plan-1  C08  0.020
 WKP  plan-1  C09  0.020
 WKP  plan-1  H8   0.020
 WKP  plan-1  H9   0.020
 WKP  plan-1  H10  0.020
 WKP  plan-1  H11  0.020
 WKP  plan-1  O02  0.020
 WKP  plan-2  C06  0.020
 WKP  plan-2  C09  0.020
 WKP  plan-2  C11  0.020
 WKP  plan-2  O10  0.020

