# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 06:49:57 2022
#   Inital geometry file: a 92 line input string
#   Ligand name: ~{N}-(4-methoxyphenyl)-4-methyl-piperidine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(NC(=O)N2CCC(C)CC2)cc1
#
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
 UAZ  UAZ  "~{N}-(4-methoxyphenyl)-4-methyl-piperidine-1-carboxamide"  ligand  38  18  .  2022-08-11  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UAZ
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
 UAZ  C4   C  CR16  0  -0.305  -15.4136  -30.4586   2.5916
 UAZ  C14  C  CR16  0  -0.381  -16.5546  -29.9356   0.1254
 UAZ  C5   C  CR6   0   0.333  -14.9752  -29.3555   1.8613
 UAZ  C11  C  CH2   0  -0.405  -11.2729  -27.7392   4.6893
 UAZ  C7   C  CH2   0  -0.319  -10.6084  -27.2461   1.9056
 UAZ  C8   C  CH2   0  -0.412   -9.6897  -28.0956   2.7774
 UAZ  C9   C  CH1   0  -0.240   -9.8069  -27.7210   4.2547
 UAZ  C10  C  CH3   0  -0.650   -8.9537  -28.6255   5.1305
 UAZ  C12  C  CH2   0  -0.358  -12.1229  -26.8943   3.7482
 UAZ  C13  C  CR16  0  -0.272  -15.5675  -29.0989   0.6313
 UAZ  N1   N  NH1   0  -0.786  -13.9906  -28.5124   2.4060
 UAZ  N2   N  NT    0  -0.475  -11.9815  -27.3432   2.3733
 UAZ  C3   C  CR16  0  -0.336  -16.4109  -31.2842   2.1060
 UAZ  C1   C  CH3   0  -0.434  -18.5768  -31.6679  -0.7835
 UAZ  C2   C  CR6   0   0.369  -16.9842  -31.0389   0.8585
 UAZ  O2   O  O     0  -0.520  -12.6445  -28.5592   0.5770
 UAZ  H1   H  HCR6  0   0.262  -14.9679  -30.6761   3.5553
 UAZ  H2   H  HCR6  0   0.276  -16.9823  -29.6999  -0.8396
 UAZ  H3   H  HCH2  0   0.234  -11.3696  -27.3597   5.7099
 UAZ  H4   H  HCH2  0   0.220  -11.6456  -28.7698   4.6944
 UAZ  H5   H  HCH2  0   0.261  -10.5523  -27.5447   0.8626
 UAZ  H6   H  HCH2  0   0.234  -10.3035  -26.1962   1.9594
 UAZ  H7   H  HCH2  0   0.217   -9.9464  -29.1527   2.6455
 UAZ  H8   H  HCH2  0   0.232   -8.6563  -27.9760   2.4404
 UAZ  H9   H  HCH1  0   0.216   -9.4456  -26.6901   4.3651
 UAZ  H10  H  HCH3  0   0.225   -9.0102  -28.3306   6.1798
 UAZ  H11  H  HCH3  0   0.215   -9.2876  -29.6632   5.0586
 UAZ  H12  H  HCH3  0   0.225   -7.9047  -28.5931   4.8311
 UAZ  H13  H  HCH2  0   0.253  -11.7812  -25.8551   3.7877
 UAZ  H14  H  HCH2  0   0.257  -13.1683  -26.8669   4.0507
 UAZ  H15  H  HCR6  0   0.259  -15.2705  -28.2346   0.0542
 UAZ  H16  H  HNH1  0   0.409  -13.9679  -28.4900   3.4124
 UAZ  H17  H  HCR6  0   0.260  -16.7422  -32.1342   2.6894
 UAZ  H18  H  HCH3  0   0.256  -19.3089  -32.4621  -0.9099
 UAZ  H19  H  HCH3  0   0.225  -19.0984  -30.7067  -0.7958
 UAZ  H20  H  HCH3  0   0.225  -17.8792  -31.6988  -1.6250
 UAZ  O1   O  O2    0  -0.470  -17.9329  -31.9066   0.4497
 UAZ  C6   C  C     0   0.699  -12.8457  -28.1710   1.7199

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
 UAZ  C1   O1   single    1.412  0.020  1.412
 UAZ  C14  C13  aromatic  1.389  0.020  1.389
 UAZ  C14  C2   aromatic  1.393  0.020  1.393
 UAZ  O1   C2   single    1.349  0.020  1.349
 UAZ  C13  C5   aromatic  1.389  0.020  1.389
 UAZ  O2   C6   double    1.224  0.020  1.224
 UAZ  C2   C3   aromatic  1.395  0.020  1.395
 UAZ  C5   N1   single    1.406  0.020  1.406
 UAZ  C5   C4   aromatic  1.394  0.020  1.394
 UAZ  C6   N1   single    1.378  0.020  1.378
 UAZ  C6   N2   single    1.364  0.020  1.364
 UAZ  C3   C4   aromatic  1.383  0.020  1.383
 UAZ  C7   N2   single    1.454  0.020  1.454
 UAZ  C7   C8   single    1.525  0.020  1.525
 UAZ  N2   C12  single    1.453  0.020  1.453
 UAZ  C8   C9   single    1.529  0.020  1.529
 UAZ  C12  C11  single    1.524  0.020  1.524
 UAZ  C9   C11  single    1.529  0.020  1.529
 UAZ  C9   C10  single    1.521  0.020  1.521
 UAZ  C4   H1   single    0.930  0.020  1.080
 UAZ  C14  H2   single    0.930  0.020  1.080
 UAZ  C11  H3   single    0.970  0.020  1.090
 UAZ  C11  H4   single    0.970  0.020  1.090
 UAZ  C7   H5   single    0.970  0.020  1.090
 UAZ  C7   H6   single    0.970  0.020  1.090
 UAZ  C8   H7   single    0.970  0.020  1.090
 UAZ  C8   H8   single    0.970  0.020  1.090
 UAZ  C9   H9   single    0.970  0.020  1.090
 UAZ  C10  H10  single    0.970  0.020  1.090
 UAZ  C10  H11  single    0.970  0.020  1.090
 UAZ  C10  H12  single    0.970  0.020  1.090
 UAZ  C12  H13  single    0.970  0.020  1.090
 UAZ  C12  H14  single    0.970  0.020  1.090
 UAZ  C13  H15  single    0.930  0.020  1.080
 UAZ  N1   H16  single    0.890  0.020  1.040
 UAZ  C3   H17  single    0.930  0.020  1.080
 UAZ  C1   H18  single    0.970  0.020  1.090
 UAZ  C1   H19  single    0.970  0.020  1.090
 UAZ  C1   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
 UAZ  H1   C4   C3   119.28  3.000
 UAZ  H1   C4   C5   119.69  3.000
 UAZ  C3   C4   C5   121.03  3.000
 UAZ  H2   C14  C2   121.35  3.000
 UAZ  H2   C14  C13  118.34  3.000
 UAZ  C2   C14  C13  120.31  3.000
 UAZ  N1   C5   C13  122.07  3.000
 UAZ  N1   C5   C4   119.46  3.000
 UAZ  C13  C5   C4   118.43  3.000
 UAZ  H4   C11  H3   106.98  3.000
 UAZ  H4   C11  C12  109.54  3.000
 UAZ  H3   C11  C12  109.56  3.000
 UAZ  H4   C11  C9   109.78  3.000
 UAZ  H3   C11  C9   110.24  3.000
 UAZ  C12  C11  C9   110.65  3.000
 UAZ  H6   C7   H5   107.24  3.000
 UAZ  H6   C7   N2   108.14  3.000
 UAZ  H5   C7   N2   109.84  3.000
 UAZ  H6   C7   C8   109.78  3.000
 UAZ  H5   C7   C8   111.38  3.000
 UAZ  N2   C7   C8   110.36  3.000
 UAZ  H8   C8   H7   106.85  3.000
 UAZ  H8   C8   C9   110.09  3.000
 UAZ  H7   C8   C9   109.56  3.000
 UAZ  H8   C8   C7   109.40  3.000
 UAZ  H7   C8   C7   109.11  3.000
 UAZ  C9   C8   C7   111.70  3.000
 UAZ  H9   C9   C10  108.42  3.000
 UAZ  H9   C9   C8   107.58  3.000
 UAZ  C10  C9   C8   111.58  3.000
 UAZ  H9   C9   C11  107.34  3.000
 UAZ  C10  C9   C11  111.54  3.000
 UAZ  C8   C9   C11  110.20  3.000
 UAZ  H12  C10  H11  107.70  3.000
 UAZ  H12  C10  H10  107.79  3.000
 UAZ  H11  C10  H10  107.70  3.000
 UAZ  H12  C10  C9   111.32  3.000
 UAZ  H11  C10  C9   110.82  3.000
 UAZ  H10  C10  C9   111.34  3.000
 UAZ  H14  C12  H13  105.41  3.000
 UAZ  H14  C12  N2   111.35  3.000
 UAZ  H13  C12  N2   107.27  3.000
 UAZ  H14  C12  C11  112.21  3.000
 UAZ  H13  C12  C11  109.26  3.000
 UAZ  N2   C12  C11  111.03  3.000
 UAZ  H15  C13  C5   120.21  3.000
 UAZ  H15  C13  C14  118.84  3.000
 UAZ  C5   C13  C14  120.94  3.000
 UAZ  H16  N1   C6   118.26  3.000
 UAZ  H16  N1   C5   114.61  3.000
 UAZ  C6   N1   C5   122.52  3.000
 UAZ  C12  N2   C7   112.07  3.000
 UAZ  C12  N2   C6   125.39  3.000
 UAZ  C7   N2   C6   119.01  3.000
 UAZ  H17  C3   C2   119.61  3.000
 UAZ  H17  C3   C4   120.01  3.000
 UAZ  C2   C3   C4   120.37  3.000
 UAZ  H20  C1   H19  108.69  3.000
 UAZ  H20  C1   H18  108.63  3.000
 UAZ  H19  C1   H18  108.63  3.000
 UAZ  H20  C1   O1   112.12  3.000
 UAZ  H19  C1   O1   112.08  3.000
 UAZ  H18  C1   O1   106.57  3.000
 UAZ  O1   C2   C3   116.55  3.000
 UAZ  C3   C2   C14  118.90  3.000
 UAZ  O1   C2   C14  124.55  3.000
 UAZ  C2   O1   C1   118.47  3.000
 UAZ  O2   C6   N2   122.41  3.000
 UAZ  N2   C6   N1   116.01  3.000
 UAZ  O2   C6   N1   121.54  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
 UAZ  CONST_01  C14  C13  C5   C4      0.00   0.0  0
 UAZ  CONST_02  C14  C2   C3   C4      0.00   0.0  0
 UAZ  CONST_03  C2   C14  C13  C5      0.00   0.0  0
 UAZ  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 UAZ  CONST_05  C3   C2   C14  C13     0.00   0.0  0
 UAZ  CONST_06  C3   C4   C5   C13     0.00   0.0  0
 UAZ  CONST_07  O1   C2   C3   C4    180.00   0.0  0
 UAZ  CONST_08  N1   C5   C13  C14   180.00   0.0  0
 UAZ  CONST_09  O1   C2   C14  C13   180.00   0.0  0
 UAZ  CONST_10  C3   C4   C5   N1    180.00   0.0  0
 UAZ  CONST_11  H15  C13  C5   C4    180.00   0.0  0
 UAZ  CONST_12  H17  C3   C2   C14   180.00   0.0  0
 UAZ  CONST_13  H2   C14  C13  C5    180.00   0.0  0
 UAZ  CONST_14  H17  C3   C4   C5    180.00   0.0  0
 UAZ  CONST_15  H1   C4   C5   C13   180.00   0.0  0
 UAZ  CONST_16  H2   C14  C2   C3    180.00   0.0  0
 UAZ  CONST_17  H15  C13  C14  C2    180.00   0.0  0
 UAZ  CONST_18  H1   C4   C3   C2    180.00   0.0  0
 UAZ  CONST_20  O2   C6   N2   C12   180.00   0.0  0
 UAZ  CONST_22  N2   C6   N1   C5    180.00   0.0  0
 UAZ  CONST_25  N1   C6   N2   C12     0.00   0.0  0
 UAZ  CONST_28  O2   C6   N1   C5      0.00   0.0  0
 UAZ  Var_01    C7   N2   C12  C11   -60.50  30.0  1
 UAZ  Var_02    C12  N2   C7   C8     59.51  30.0  1
 UAZ  Var_03    N2   C7   C8   C9    -55.32  30.0  1
 UAZ  Var_04    N2   C12  C11  C9     56.26  30.0  1
 UAZ  Var_05    C8   C7   N2   C6   -100.46  30.0  1
 UAZ  Var_06    C11  C12  N2   C6     97.94  30.0  1
 UAZ  Var_07    H13  C12  N2   C7     58.82  30.0  1
 UAZ  Var_08    H14  C12  N2   C7    173.68  30.0  1
 UAZ  Var_09    H5   C7   C8   C9   -177.60  30.0  1
 UAZ  Var_10    H6   C7   C8   C9     63.78  30.0  1
 UAZ  Var_11    H13  C12  C11  C9    -61.86  30.0  1
 UAZ  Var_12    H14  C12  C11  C9   -178.40  30.0  1
 UAZ  Var_13    H5   C7   N2   C12  -177.31  30.0  1
 UAZ  Var_14    H6   C7   N2   C12   -60.58  30.0  1
 UAZ  Var_15    H7   C8   C7   N2     65.96  30.0  1
 UAZ  Var_16    H8   C8   C7   N2   -177.47  30.0  1
 UAZ  Var_17    H3   C11  C12  N2    178.02  30.0  1
 UAZ  Var_18    H4   C11  C12  N2    -64.91  30.0  1
 UAZ  Var_19    C1   O1   C2   C14    -2.29  30.0  1
 UAZ  Var_20    C1   O1   C2   C3    177.60  30.0  1
 UAZ  Var_21    H5   C7   N2   C6     22.72  30.0  1
 UAZ  Var_22    H6   C7   N2   C6    139.45  30.0  1
 UAZ  Var_23    H13  C12  N2   C6   -142.74  30.0  1
 UAZ  Var_24    H14  C12  N2   C6    -27.88  30.0  1
 UAZ  Var_25    H18  C1   O1   C2   -178.83  30.0  3
 UAZ  Var_26    H19  C1   O1   C2    -60.12  30.0  3
 UAZ  Var_27    H20  C1   O1   C2     62.44  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
 UAZ  chir_01  C9  C8  C11  C10  negativ

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
 UAZ  plan-1  C4   0.020
 UAZ  plan-1  C14  0.020
 UAZ  plan-1  C5   0.020
 UAZ  plan-1  C13  0.020
 UAZ  plan-1  N1   0.020
 UAZ  plan-1  C3   0.020
 UAZ  plan-1  C2   0.020
 UAZ  plan-1  H1   0.020
 UAZ  plan-1  H2   0.020
 UAZ  plan-1  H15  0.020
 UAZ  plan-1  H17  0.020
 UAZ  plan-1  O1   0.020
 UAZ  plan-2  C5   0.020
 UAZ  plan-2  C7   0.020
 UAZ  plan-2  C12  0.020
 UAZ  plan-2  N1   0.020
 UAZ  plan-2  N2   0.020
 UAZ  plan-2  O2   0.020
 UAZ  plan-2  H16  0.020
 UAZ  plan-2  C6   0.020

