# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 19:18:49 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 2-{(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl}-1-phenylethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1[C@@H](CCC[C@@H]1CC(=O)c2ccccc2)C[C@H](O)c3ccccc3
#
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
 L0B  L0B  2-{(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl}-1-phenylethanone  ligand  52  25  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L0B
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
 L0B  O1    O  O     0  -0.393   1.8335   0.3224  -1.7528
 L0B  C3    C  C     0   0.405   2.6037  -0.0980  -0.9169
 L0B  C21   C  CR16  0  -0.273  -6.1696   2.1541  -0.3241
 L0B  C10   C  CR16  0  -0.236  -5.3677   2.6206   0.7061
 L0B  C19   C  CR16  0  -0.332  -4.0873   2.1081   0.8896
 L0B  C17   C  CR6   0   0.089  -3.5946   1.1124   0.0539
 L0B  C18   C  CR16  0  -0.296  -4.4077   0.6554  -0.9839
 L0B  C20   C  CR16  0  -0.243  -5.6812   1.1679  -1.1743
 L0B  C11   C  CH1   0  -0.095  -1.1890  -1.8456   0.0731
 L0B  C13   C  CH2   0  -0.424  -1.3363  -3.3136   0.4839
 L0B  C15   C  CH2   0  -0.442  -0.3112  -4.1700  -0.2588
 L0B  C12   C  CH2   0  -0.425   1.1010  -3.5953  -0.1475
 L0B  C9    C  CH1   0  -0.069   1.1074  -2.1030  -0.4953
 L0B  N1    N  NT    0  -0.381   0.1568  -1.3406   0.3084
 L0B  C22   C  CH3   0  -0.540   0.5308  -1.2255   1.7030
 L0B  C8    C  CH2   0  -0.622   2.5105  -1.5182  -0.4093
 L0B  C16   C  CH1   0   0.011  -2.2090   0.5132   0.2294
 L0B  O2    O  OH1   0  -0.649  -1.4043   1.2849   1.0863
 L0B  C4    C  CR16  0  -0.294   4.7771   0.2700   0.3192
 L0B  C1    C  CR6   0  -0.019   3.6996   0.7771  -0.4067
 L0B  C2    C  CR16  0  -0.264   3.6636   2.1423  -0.6998
 L0B  C5    C  CR16  0  -0.242   4.6757   2.9815  -0.2664
 L0B  C6    C  CR16  0  -0.249   5.7480   2.4655   0.4530
 L0B  C7    C  CR16  0  -0.238   5.7993   1.1088   0.7403
 L0B  H81C  H  HCH2  0   0.293   3.1848  -2.1213  -1.0293
 L0B  H82C  H  HCH2  0   0.258   2.9020  -1.6049   0.6050
 L0B  H2    H  HCR6  0   0.261   2.8342   2.5487  -1.2631
 L0B  H4    H  HCR6  0   0.266   4.8400  -0.7847   0.5512
 L0B  H5    H  HCR6  0   0.263   4.6326   4.0390  -0.4917
 L0B  H6    H  HCR6  0   0.266   6.5420   3.1205   0.7872
 L0B  H7    H  HCR6  0   0.264   6.6352   0.7012   1.2930
 L0B  H9    H  HCH1  0   0.228   0.7748  -2.0064  -1.5349
 L0B  H121  H  HCH2  0   0.213   1.4872  -3.7479   0.8656
 L0B  H122  H  HCH2  0   0.228   1.7787  -4.1330  -0.8162
 L0B  H151  H  HCH2  0   0.229  -0.3299  -5.1981   0.1102
 L0B  H152  H  HCH2  0   0.212  -0.5934  -4.2188  -1.3163
 L0B  H131  H  HCH2  0   0.216  -1.2021  -3.4104   1.5670
 L0B  H132  H  HCH2  0   0.224  -2.3471  -3.6686   0.2645
 L0B  H11   H  HCH1  0   0.219  -1.3231  -1.8042  -1.0176
 L0B  H141  H  HCH2  0   0.253  -3.2355  -1.3873   0.2859
 L0B  H142  H  HCH2  0   0.234  -2.3546  -1.0396   1.7412
 L0B  H221  H  HCH3  0   0.198   0.8400  -2.1635   2.1829
 L0B  H222  H  HCH3  0   0.225   1.3484  -0.5122   1.8243
 L0B  H223  H  HCH3  0   0.237  -0.2999  -0.8354   2.2847
 L0B  H16   H  HCH1  0   0.245  -1.7066   0.5508  -0.7433
 L0B  HA    H  HOH1  0   0.443  -1.6734   1.1201   1.9956
 L0B  H18   H  HCR6  0   0.246  -4.0370  -0.1119  -1.6551
 L0B  H19   H  HCR6  0   0.240  -3.4768   2.5041   1.6905
 L0B  H20   H  HCR6  0   0.253  -6.2937   0.7985  -1.9871
 L0B  H10   H  HCR6  0   0.252  -5.7352   3.3919   1.3714
 L0B  C14   C  CH2   0  -0.494  -2.2953  -0.9649   0.6484
 L0B  H21   H  HCR6  0   0.253  -7.1642   2.5557  -0.4688

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
 L0B  O1   C3    double    1.212  0.020  1.212
 L0B  C3   C1    single    1.492  0.020  1.492
 L0B  C3   C8    single    1.511  0.020  1.511
 L0B  C1   C2    aromatic  1.397  0.020  1.397
 L0B  C1   C4    aromatic  1.395  0.020  1.395
 L0B  C2   C5    aromatic  1.384  0.020  1.384
 L0B  C5   C6    aromatic  1.391  0.020  1.391
 L0B  C6   C7    aromatic  1.388  0.020  1.388
 L0B  C7   C4    aromatic  1.388  0.020  1.388
 L0B  C8   C9    single    1.523  0.020  1.523
 L0B  C9   C12   single    1.532  0.020  1.532
 L0B  C9   N1    single    1.460  0.020  1.460
 L0B  C12  C15   single    1.529  0.020  1.529
 L0B  C15  C13   single    1.528  0.020  1.528
 L0B  C13  C11   single    1.531  0.020  1.531
 L0B  C11  N1    single    1.457  0.020  1.457
 L0B  C11  C14   single    1.527  0.020  1.527
 L0B  N1   C22   single    1.448  0.020  1.448
 L0B  C14  C16   single    1.539  0.020  1.539
 L0B  C16  O2    single    1.406  0.020  1.406
 L0B  C16  C17   single    1.520  0.020  1.520
 L0B  C17  C18   aromatic  1.395  0.020  1.395
 L0B  C17  C19   aromatic  1.390  0.020  1.390
 L0B  C18  C20   aromatic  1.386  0.020  1.386
 L0B  C20  C21   aromatic  1.391  0.020  1.391
 L0B  C21  C10   aromatic  1.386  0.020  1.386
 L0B  C10  C19   aromatic  1.391  0.020  1.391
 L0B  C8   H81C  single    0.970  0.020  1.090
 L0B  C8   H82C  single    0.970  0.020  1.090
 L0B  C2   H2    single    0.930  0.020  1.080
 L0B  C4   H4    single    0.930  0.020  1.080
 L0B  C5   H5    single    0.930  0.020  1.080
 L0B  C6   H6    single    0.930  0.020  1.080
 L0B  C7   H7    single    0.930  0.020  1.080
 L0B  C9   H9    single    0.970  0.020  1.090
 L0B  C12  H121  single    0.970  0.020  1.090
 L0B  C12  H122  single    0.970  0.020  1.090
 L0B  C15  H151  single    0.970  0.020  1.090
 L0B  C15  H152  single    0.970  0.020  1.090
 L0B  C13  H131  single    0.970  0.020  1.090
 L0B  C13  H132  single    0.970  0.020  1.090
 L0B  C11  H11   single    0.970  0.020  1.090
 L0B  C14  H141  single    0.970  0.020  1.090
 L0B  C14  H142  single    0.970  0.020  1.090
 L0B  C22  H221  single    0.970  0.020  1.090
 L0B  C22  H222  single    0.970  0.020  1.090
 L0B  C22  H223  single    0.970  0.020  1.090
 L0B  C16  H16   single    0.970  0.020  1.090
 L0B  O2   HA    single    0.850  0.020  0.980
 L0B  C18  H18   single    0.930  0.020  1.080
 L0B  C19  H19   single    0.930  0.020  1.080
 L0B  C20  H20   single    0.930  0.020  1.080
 L0B  C21  H21   single    0.930  0.020  1.080
 L0B  C10  H10   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
 L0B  C1    C3   C8    118.79  3.000
 L0B  C8    C3   O1    121.24  3.000
 L0B  C1    C3   O1    119.94  3.000
 L0B  H21   C21  C20   120.28  3.000
 L0B  H21   C21  C10   120.40  3.000
 L0B  C20   C21  C10   119.33  3.000
 L0B  H10   C10  C19   119.58  3.000
 L0B  H10   C10  C21   120.00  3.000
 L0B  C19   C10  C21   120.42  3.000
 L0B  H19   C19  C17   120.47  3.000
 L0B  H19   C19  C10   118.82  3.000
 L0B  C17   C19  C10   120.71  3.000
 L0B  C16   C17  C18   119.22  3.000
 L0B  C18   C17  C19   118.37  3.000
 L0B  C16   C17  C19   122.42  3.000
 L0B  H18   C18  C20   119.38  3.000
 L0B  H18   C18  C17   119.52  3.000
 L0B  C20   C18  C17   121.10  3.000
 L0B  H20   C20  C18   119.79  3.000
 L0B  H20   C20  C21   120.15  3.000
 L0B  C18   C20  C21   120.06  3.000
 L0B  H11   C11  N1    105.06  3.000
 L0B  H11   C11  C13   106.88  3.000
 L0B  N1    C11  C13   112.20  3.000
 L0B  H11   C11  C14   105.29  3.000
 L0B  N1    C11  C14   114.12  3.000
 L0B  C13   C11  C14   112.47  3.000
 L0B  H132  C13  H131  106.43  3.000
 L0B  H132  C13  C15   109.91  3.000
 L0B  H131  C13  C15   110.41  3.000
 L0B  H132  C13  C11   110.26  3.000
 L0B  H131  C13  C11   109.76  3.000
 L0B  C15   C13  C11   110.02  3.000
 L0B  H152  C15  H151  106.24  3.000
 L0B  H152  C15  C12   108.97  3.000
 L0B  H151  C15  C12   110.19  3.000
 L0B  H152  C15  C13   108.74  3.000
 L0B  H151  C15  C13   110.59  3.000
 L0B  C12   C15  C13   111.93  3.000
 L0B  H122  C12  H121  106.18  3.000
 L0B  H122  C12  C9    109.72  3.000
 L0B  H121  C12  C9    110.14  3.000
 L0B  H122  C12  C15   110.06  3.000
 L0B  H121  C12  C15   109.93  3.000
 L0B  C9    C12  C15   110.70  3.000
 L0B  H9    C9   C8    107.43  3.000
 L0B  H9    C9   N1    106.18  3.000
 L0B  C8    C9   N1    111.62  3.000
 L0B  H9    C9   C12   107.45  3.000
 L0B  N1    C9   C12   112.39  3.000
 L0B  C8    C9   C12   111.41  3.000
 L0B  C22   N1   C9    113.80  3.000
 L0B  C22   N1   C11   114.94  3.000
 L0B  C9    N1   C11   109.37  3.000
 L0B  H223  C22  H222  106.18  3.000
 L0B  H223  C22  H221  106.74  3.000
 L0B  H222  C22  H221  107.38  3.000
 L0B  H223  C22  N1    110.28  3.000
 L0B  H222  C22  N1    110.62  3.000
 L0B  H221  C22  N1    115.19  3.000
 L0B  H82C  C8   H81C  105.15  3.000
 L0B  H82C  C8   C9    110.66  3.000
 L0B  H81C  C8   C9    108.87  3.000
 L0B  H82C  C8   C3    111.41  3.000
 L0B  H81C  C8   C3    106.80  3.000
 L0B  C9    C8   C3    113.51  3.000
 L0B  H16   C16  O2    105.06  3.000
 L0B  H16   C16  C14   107.48  3.000
 L0B  O2    C16  C14   113.16  3.000
 L0B  H16   C16  C17   107.58  3.000
 L0B  O2    C16  C17   112.07  3.000
 L0B  C14   C16  C17   111.04  3.000
 L0B  HA    O2   C16   108.77  3.000
 L0B  H4    C4   C7    118.78  3.000
 L0B  H4    C4   C1    120.73  3.000
 L0B  C7    C4   C1    120.48  3.000
 L0B  C2    C1   C4    118.98  3.000
 L0B  C4    C1   C3    122.15  3.000
 L0B  C2    C1   C3    118.85  3.000
 L0B  H2    C2   C5    119.72  3.000
 L0B  H2    C2   C1    119.75  3.000
 L0B  C5    C2   C1    120.53  3.000
 L0B  H5    C5   C6    120.07  3.000
 L0B  H5    C5   C2    119.88  3.000
 L0B  C6    C5   C2    120.05  3.000
 L0B  H6    C6   C7    120.04  3.000
 L0B  H6    C6   C5    120.06  3.000
 L0B  C7    C6   C5    119.90  3.000
 L0B  H7    C7   C6    120.18  3.000
 L0B  H7    C7   C4    119.76  3.000
 L0B  C6    C7   C4    120.06  3.000
 L0B  H142  C14  H141  104.93  3.000
 L0B  H142  C14  C16   109.86  3.000
 L0B  H141  C14  C16   109.23  3.000
 L0B  H142  C14  C11   112.05  3.000
 L0B  H141  C14  C11   106.00  3.000
 L0B  C16   C14  C11   114.26  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
 L0B  CONST_01  C17   C18  C20  C21    0.00   0.0  0
 L0B  CONST_02  C17   C19  C10  C21    0.00   0.0  0
 L0B  CONST_03  C18   C20  C21  C10    0.00   0.0  0
 L0B  CONST_04  C18   C17  C19  C10    0.00   0.0  0
 L0B  CONST_05  C20   C18  C17  C19    0.00   0.0  0
 L0B  CONST_06  C20   C21  C10  C19    0.00   0.0  0
 L0B  CONST_07  C5    C2   C1   C4     0.00   0.0  0
 L0B  CONST_08  C5    C6   C7   C4     0.00   0.0  0
 L0B  CONST_09  C6    C5   C2   C1     0.00   0.0  0
 L0B  CONST_10  C6    C7   C4   C1     0.00   0.0  0
 L0B  CONST_11  C7    C4   C1   C2     0.00   0.0  0
 L0B  CONST_12  C7    C6   C5   C2     0.00   0.0  0
 L0B  CONST_13  C5    C2   C1   C3   180.00   0.0  0
 L0B  CONST_14  C7    C4   C1   C3   180.00   0.0  0
 L0B  CONST_15  C16   C17  C19  C10  180.00   0.0  0
 L0B  CONST_16  C16   C17  C18  C20  180.00   0.0  0
 L0B  CONST_17  H18   C18  C20  C21  180.00   0.0  0
 L0B  CONST_18  H19   C19  C10  C21  180.00   0.0  0
 L0B  CONST_19  H20   C20  C21  C10  180.00   0.0  0
 L0B  CONST_20  H21   C21  C10  C19  180.00   0.0  0
 L0B  CONST_21  H10   C10  C19  C17  180.00   0.0  0
 L0B  CONST_22  H2    C2   C1   C4   180.00   0.0  0
 L0B  CONST_23  H6    C6   C7   C4   180.00   0.0  0
 L0B  CONST_24  H5    C5   C2   C1   180.00   0.0  0
 L0B  CONST_25  H7    C7   C4   C1   180.00   0.0  0
 L0B  CONST_26  H4    C4   C1   C2   180.00   0.0  0
 L0B  Var_01    C12   C15  C13  C11   50.24  30.0  1
 L0B  Var_02    C9    C12  C15  C13  -49.41  30.0  1
 L0B  Var_03    C2    C1   C3   O1    12.51  30.0  2
 L0B  Var_04    C1    C3   C8   C9   155.14  30.0  1
 L0B  Var_05    H221  C22  N1   C11   79.83  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
 L0B  chir_01  C11  C13  N1   C14  positiv
 L0B  chir_02  C9   N1   C8   C12  negativ
 L0B  chir_03  C16  O2   C14  C17  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
 L0B  plan-1  C21  0.020
 L0B  plan-1  C10  0.020
 L0B  plan-1  C19  0.020
 L0B  plan-1  C17  0.020
 L0B  plan-1  C18  0.020
 L0B  plan-1  C20  0.020
 L0B  plan-1  C16  0.020
 L0B  plan-1  H18  0.020
 L0B  plan-1  H19  0.020
 L0B  plan-1  H20  0.020
 L0B  plan-1  H10  0.020
 L0B  plan-1  H21  0.020
 L0B  plan-2  C3   0.020
 L0B  plan-2  C4   0.020
 L0B  plan-2  C1   0.020
 L0B  plan-2  C2   0.020
 L0B  plan-2  C5   0.020
 L0B  plan-2  C6   0.020
 L0B  plan-2  C7   0.020
 L0B  plan-2  H2   0.020
 L0B  plan-2  H4   0.020
 L0B  plan-2  H5   0.020
 L0B  plan-2  H6   0.020
 L0B  plan-2  H7   0.020
 L0B  plan-3  O1   0.020
 L0B  plan-3  C3   0.020
 L0B  plan-3  C8   0.020
 L0B  plan-3  C1   0.020

