# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 09:20:33 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: 1-[(2R)-2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]-2-phenoxyethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(COc1ccccc1)N2CCCC[C@@H]2C(=O)N3CCc4ccccc4C3
#
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
 L0R  L0R  1-[(2R)-2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]-2-phenoxyethanone  ligand  54  28  .  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_L0R
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
 L0R  C01  C  CH2   0  -0.426  -0.8976  -3.9210  -0.1653
 L0R  C02  C  CH2   0  -0.349  -0.5337  -2.6211  -0.8716
 L0R  N03  N  NT    0  -0.456  -0.1983  -1.6001   0.1151
 L0R  C04  C  CH1   0  -0.271   0.9594  -1.9791   0.9196
 L0R  C05  C  CH2   0  -0.406   0.6246  -3.2170   1.7430
 L0R  C06  C  CH2   0  -0.452   0.2022  -4.3473   0.8034
 L0R  C07  C  C     0   0.596   1.5668  -0.8392   1.7407
 L0R  O08  O  O     0  -0.492   1.7181  -0.9652   2.9460
 L0R  N09  N  NR6   0  -0.460   2.0180   0.2396   1.0662
 L0R  C10  C  CR16  0  -0.262   4.7675   1.3431  -2.7803
 L0R  C11  C  C     0   0.536  -1.1029  -0.7200   0.6004
 L0R  O12  O  O     0  -0.461  -0.9317  -0.0941   1.6296
 L0R  C13  C  CH2   0  -0.316  -2.3555  -0.5144  -0.2425
 L0R  O14  O  O2    0  -0.465  -3.0588   0.5556   0.3228
 L0R  C15  C  CR6   0   0.382  -4.2202   0.9372  -0.2528
 L0R  C16  C  CR16  0  -0.345  -4.8684   2.0175   0.3492
 L0R  C17  C  CR16  0  -0.280  -6.6330   1.8866  -1.2881
 L0R  C18  C  CR16  0  -0.241  -5.9856   0.8151  -1.8809
 L0R  C19  C  CR16  0  -0.240  -6.0637   2.4843  -0.1675
 L0R  C20  C  CR16  0  -0.375  -4.7820   0.3331  -1.3742
 L0R  C21  C  CR16  0  -0.284   3.5689   0.8920  -2.2537
 L0R  C22  C  CR16  0  -0.300   5.5163   1.8719  -0.5623
 L0R  C23  C  CR16  0  -0.256   5.7489   1.8355  -1.9272
 L0R  C24  C  CR66  0   0.078   4.3121   1.4206  -0.0224
 L0R  C25  C  CR66  0   0.048   3.3329   0.9223  -0.8807
 L0R  C26  C  C     0  -0.334   2.0023   0.4233  -0.3667
 L0R  C27  C  C     0  -0.333   2.5877   1.3699   1.7748
 L0R  C28  C  C     0  -0.490   4.0702   1.4714   1.4630
 L0R  H1   H  HCH2  0   0.229  -1.8392  -3.7813   0.3750
 L0R  H2   H  HCH2  0   0.246  -1.0723  -4.7003  -0.9098
 L0R  H3   H  HCH2  0   0.260   0.3372  -2.7621  -1.5176
 L0R  H4   H  HCH2  0   0.277  -1.3387  -2.2852  -1.5208
 L0R  H5   H  HCH1  0   0.283   1.7331  -2.2748   0.1983
 L0R  H6   H  HCH2  0   0.246   1.4952  -3.5272   2.3211
 L0R  H7   H  HCH2  0   0.234  -0.1732  -2.9873   2.4538
 L0R  H8   H  HCH2  0   0.244  -0.1302  -5.2086   1.3857
 L0R  H9   H  HCH2  0   0.224   1.0761  -4.6799   0.2337
 L0R  H10  H  HCR6  0   0.254   4.9379   1.3090  -3.8486
 L0R  H11  H  HCH2  0   0.266  -2.0793  -0.3058  -1.2826
 L0R  H12  H  HCH2  0   0.263  -2.9571  -1.4324  -0.2383
 L0R  H13  H  HCR6  0   0.263  -4.4259   2.4844   1.2205
 L0R  H14  H  HCR6  0   0.254  -7.5682   2.2531  -1.6897
 L0R  H15  H  HCR6  0   0.260  -6.4138   0.3369  -2.7525
 L0R  H16  H  HCR6  0   0.258  -6.5557   3.3219   0.3100
 L0R  H17  H  HCR6  0   0.280  -4.3074  -0.5039  -1.8684
 L0R  H18  H  HCR6  0   0.248   2.8025   0.5039  -2.9159
 L0R  H19  H  HCR6  0   0.248   6.2796   2.2623   0.1012
 L0R  H20  H  HCR6  0   0.253   6.6893   2.1934  -2.3257
 L0R  H21  H  H     0   0.277   1.7604  -0.5049  -0.8771
 L0R  H22  H  H     0   0.261   1.2161   1.1380  -0.6402
 L0R  H23  H  H     0   0.251   2.0725   2.2784   1.4462
 L0R  H24  H  H     0   0.269   2.4157   1.2614   2.8414
 L0R  H25  H  H     0   0.254   4.6035   0.6529   1.9557
 L0R  H26  H  H     0   0.253   4.4722   2.3985   1.8777

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
 L0R  C06  C01  single    1.526  0.020  1.526
 L0R  C06  C05  single    1.529  0.020  1.529
 L0R  C01  C02  single    1.524  0.020  1.524
 L0R  C05  C04  single    1.524  0.020  1.524
 L0R  C02  N03  single    1.459  0.020  1.459
 L0R  O08  C07  double    1.221  0.020  1.221
 L0R  C04  N03  single    1.460  0.020  1.460
 L0R  C04  C07  single    1.530  0.020  1.530
 L0R  N03  C11  single    1.352  0.020  1.352
 L0R  C07  N09  single    1.350  0.020  1.350
 L0R  N09  C26  single    1.445  0.020  1.445
 L0R  N09  C27  single    1.451  0.020  1.451
 L0R  C11  C13  single    1.524  0.020  1.524
 L0R  C11  O12  double    1.217  0.020  1.217
 L0R  C13  O14  single    1.400  0.020  1.400
 L0R  C26  C25  single    1.511  0.020  1.511
 L0R  C27  C28  single    1.518  0.020  1.518
 L0R  C20  C18  aromatic  1.392  0.020  1.392
 L0R  C20  C15  aromatic  1.392  0.020  1.392
 L0R  C18  C17  aromatic  1.385  0.020  1.385
 L0R  O14  C15  single    1.351  0.020  1.351
 L0R  C25  C21  aromatic  1.394  0.020  1.394
 L0R  C25  C24  aromatic  1.394  0.020  1.394
 L0R  C15  C16  aromatic  1.396  0.020  1.396
 L0R  C28  C24  single    1.506  0.020  1.506
 L0R  C21  C10  aromatic  1.385  0.020  1.385
 L0R  C24  C22  aromatic  1.395  0.020  1.395
 L0R  C17  C19  aromatic  1.392  0.020  1.392
 L0R  C16  C19  aromatic  1.383  0.020  1.383
 L0R  C10  C23  aromatic  1.390  0.020  1.390
 L0R  C22  C23  aromatic  1.385  0.020  1.385
 L0R  C01  H1   single    0.970  0.020  1.090
 L0R  C01  H2   single    0.970  0.020  1.090
 L0R  C02  H3   single    0.970  0.020  1.090
 L0R  C02  H4   single    0.970  0.020  1.090
 L0R  C04  H5   single    0.970  0.020  1.090
 L0R  C05  H6   single    0.970  0.020  1.090
 L0R  C05  H7   single    0.970  0.020  1.090
 L0R  C06  H8   single    0.970  0.020  1.090
 L0R  C06  H9   single    0.970  0.020  1.090
 L0R  C10  H10  single    0.930  0.020  1.080
 L0R  C13  H11  single    0.970  0.020  1.090
 L0R  C13  H12  single    0.970  0.020  1.090
 L0R  C16  H13  single    0.930  0.020  1.080
 L0R  C17  H14  single    0.930  0.020  1.080
 L0R  C18  H15  single    0.930  0.020  1.080
 L0R  C19  H16  single    0.930  0.020  1.080
 L0R  C20  H17  single    0.930  0.020  1.080
 L0R  C21  H18  single    0.930  0.020  1.080
 L0R  C22  H19  single    0.930  0.020  1.080
 L0R  C23  H20  single    0.930  0.020  1.080
 L0R  C26  H21  single    0.970  0.020  1.090
 L0R  C26  H22  single    0.970  0.020  1.090
 L0R  C27  H23  single    0.970  0.020  1.090
 L0R  C27  H24  single    0.970  0.020  1.090
 L0R  C28  H25  single    0.970  0.020  1.090
 L0R  C28  H26  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
 L0R  H2   C01  H1   106.87  3.000
 L0R  H2   C01  C06  110.41  3.000
 L0R  H1   C01  C06  110.01  3.000
 L0R  H2   C01  C02  109.33  3.000
 L0R  H1   C01  C02  108.99  3.000
 L0R  C06  C01  C02  111.13  3.000
 L0R  H4   C02  H3   106.07  3.000
 L0R  H4   C02  N03  110.97  3.000
 L0R  H3   C02  N03  107.85  3.000
 L0R  H4   C02  C01  111.32  3.000
 L0R  H3   C02  C01  110.74  3.000
 L0R  N03  C02  C01  109.78  3.000
 L0R  C11  N03  C04  120.12  3.000
 L0R  C11  N03  C02  122.98  3.000
 L0R  C04  N03  C02  111.92  3.000
 L0R  H5   C04  C07  105.86  3.000
 L0R  H5   C04  C05  106.91  3.000
 L0R  C07  C04  C05  113.72  3.000
 L0R  H5   C04  N03  105.46  3.000
 L0R  C07  C04  N03  114.64  3.000
 L0R  C05  C04  N03  109.54  3.000
 L0R  H7   C05  H6   107.33  3.000
 L0R  H7   C05  C06  110.68  3.000
 L0R  H6   C05  C06  109.64  3.000
 L0R  H7   C05  C04  109.94  3.000
 L0R  H6   C05  C04  110.01  3.000
 L0R  C06  C05  C04  109.22  3.000
 L0R  H9   C06  H8   106.32  3.000
 L0R  H9   C06  C05  108.89  3.000
 L0R  H8   C06  C05  109.85  3.000
 L0R  H9   C06  C01  109.25  3.000
 L0R  H8   C06  C01  109.85  3.000
 L0R  C05  C06  C01  112.49  3.000
 L0R  N09  C07  O08  122.28  3.000
 L0R  N09  C07  C04  117.37  3.000
 L0R  O08  C07  C04  120.12  3.000
 L0R  C27  N09  C26  112.94  3.000
 L0R  C27  N09  C07  120.65  3.000
 L0R  C26  N09  C07  126.41  3.000
 L0R  H10  C10  C23  120.37  3.000
 L0R  H10  C10  C21  120.09  3.000
 L0R  C23  C10  C21  119.54  3.000
 L0R  C13  C11  O12  120.94  3.000
 L0R  O12  C11  N03  122.98  3.000
 L0R  C13  C11  N03  116.06  3.000
 L0R  H12  C13  H11  107.51  3.000
 L0R  H12  C13  O14  111.25  3.000
 L0R  H11  C13  O14  111.37  3.000
 L0R  H12  C13  C11  109.61  3.000
 L0R  H11  C13  C11  110.08  3.000
 L0R  O14  C13  C11  107.03  3.000
 L0R  C15  O14  C13  118.41  3.000
 L0R  C20  C15  C16  119.71  3.000
 L0R  C16  C15  O14  115.71  3.000
 L0R  C20  C15  O14  124.57  3.000
 L0R  H13  C16  C19  120.54  3.000
 L0R  H13  C16  C15  119.38  3.000
 L0R  C19  C16  C15  120.08  3.000
 L0R  H14  C17  C19  120.46  3.000
 L0R  H14  C17  C18  120.48  3.000
 L0R  C19  C17  C18  119.05  3.000
 L0R  H15  C18  C20  118.82  3.000
 L0R  H15  C18  C17  120.10  3.000
 L0R  C20  C18  C17  121.08  3.000
 L0R  H16  C19  C17  120.11  3.000
 L0R  H16  C19  C16  119.28  3.000
 L0R  C17  C19  C16  120.62  3.000
 L0R  H17  C20  C18  118.75  3.000
 L0R  H17  C20  C15  121.78  3.000
 L0R  C18  C20  C15  119.46  3.000
 L0R  H18  C21  C25  119.31  3.000
 L0R  H18  C21  C10  119.74  3.000
 L0R  C25  C21  C10  120.94  3.000
 L0R  H19  C22  C24  119.18  3.000
 L0R  H19  C22  C23  119.62  3.000
 L0R  C24  C22  C23  121.20  3.000
 L0R  H20  C23  C22  120.01  3.000
 L0R  H20  C23  C10  120.30  3.000
 L0R  C22  C23  C10  119.69  3.000
 L0R  C28  C24  C25  120.43  3.000
 L0R  C28  C24  C22  120.64  3.000
 L0R  C25  C24  C22  118.93  3.000
 L0R  C26  C25  C24  121.81  3.000
 L0R  C24  C25  C21  119.70  3.000
 L0R  C26  C25  C21  118.49  3.000
 L0R  H22  C26  H21  106.26  3.000
 L0R  H22  C26  C25  109.33  3.000
 L0R  H21  C26  C25  108.56  3.000
 L0R  H22  C26  N09  109.75  3.000
 L0R  H21  C26  N09  111.08  3.000
 L0R  C25  C26  N09  111.70  3.000
 L0R  H24  C27  H23  107.65  3.000
 L0R  H24  C27  C28  111.29  3.000
 L0R  H23  C27  C28  110.02  3.000
 L0R  H24  C27  N09  109.87  3.000
 L0R  H23  C27  N09  108.37  3.000
 L0R  C28  C27  N09  109.59  3.000
 L0R  H26  C28  H25  106.53  3.000
 L0R  H26  C28  C27  109.76  3.000
 L0R  H25  C28  C27  109.47  3.000
 L0R  H26  C28  C24  110.13  3.000
 L0R  H25  C28  C24  109.92  3.000
 L0R  C27  C28  C24  110.93  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
 L0R  CONST_01  C24  C25  C21  C10     0.00   0.0  0
 L0R  CONST_02  C24  C22  C23  C10     0.00   0.0  0
 L0R  CONST_03  C17  C18  C20  C15     0.00   0.0  0
 L0R  CONST_04  C17  C19  C16  C15     0.00   0.0  0
 L0R  CONST_05  C18  C20  C15  C16     0.00   0.0  0
 L0R  CONST_06  C18  C17  C19  C16     0.00   0.0  0
 L0R  CONST_07  C20  C18  C17  C19     0.00   0.0  0
 L0R  CONST_08  C20  C15  C16  C19     0.00   0.0  0
 L0R  CONST_09  C22  C24  C25  C21     0.00   0.0  0
 L0R  CONST_10  C22  C23  C10  C21     0.00   0.0  0
 L0R  CONST_11  C25  C21  C10  C23     0.00   0.0  0
 L0R  CONST_12  C25  C24  C22  C23     0.00   0.0  0
 L0R  CONST_13  C18  C20  C15  O14   180.00   0.0  0
 L0R  CONST_14  C19  C16  C15  O14   180.00   0.0  0
 L0R  CONST_15  C26  N09  C07  C04     0.00   0.0  0
 L0R  CONST_16  C27  N09  C07  C04   180.00   0.0  0
 L0R  CONST_17  H19  C22  C23  C10   180.00   0.0  0
 L0R  CONST_18  H15  C18  C20  C15   180.00   0.0  0
 L0R  CONST_19  H16  C19  C16  C15   180.00   0.0  0
 L0R  CONST_20  H17  C20  C15  C16   180.00   0.0  0
 L0R  CONST_21  H14  C17  C19  C16   180.00   0.0  0
 L0R  CONST_22  H13  C16  C19  C17   180.00   0.0  0
 L0R  CONST_23  H20  C23  C10  C21   180.00   0.0  0
 L0R  CONST_24  H10  C10  C23  C22   180.00   0.0  0
 L0R  CONST_25  H18  C21  C10  C23   180.00   0.0  0
 L0R  CONST_28  C13  C11  N03  C04   180.00   0.0  0
 L0R  CONST_29  O12  C11  N03  C04     0.00   0.0  0
 L0R  CONST_30  C26  N09  C07  O08   180.00   0.0  0
 L0R  CONST_31  C27  N09  C07  O08     0.00   0.0  0
 L0R  Var_01    C04  C05  C06  C01   -51.98  30.0  1
 L0R  Var_02    C04  N03  C02  C01    61.69  30.0  1
 L0R  Var_03    C05  C06  C01  C02    50.38  30.0  1
 L0R  Var_04    C06  C01  C02  N03   -53.55  30.0  1
 L0R  Var_05    C21  C25  C26  N09   167.19  30.0  1
 L0R  Var_06    C24  C28  C27  N09    50.07  30.0  1
 L0R  Var_07    C27  C28  C24  C22   161.51  30.0  1
 L0R  Var_08    C27  N09  C26  C25    47.24  30.0  1
 L0R  Var_09    C28  C27  N09  C26   -67.49  30.0  1
 L0R  Var_10    C20  C15  O14  C13     0.47  30.0  2
 L0R  Var_11    O14  C13  C11  N03  -171.73  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
 L0R  chir_01  C04  C05  N03  C07  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
 L0R  plan-1  O14  0.020
 L0R  plan-1  C15  0.020
 L0R  plan-1  C16  0.020
 L0R  plan-1  C17  0.020
 L0R  plan-1  C18  0.020
 L0R  plan-1  C19  0.020
 L0R  plan-1  C20  0.020
 L0R  plan-1  H13  0.020
 L0R  plan-1  H14  0.020
 L0R  plan-1  H15  0.020
 L0R  plan-1  H16  0.020
 L0R  plan-1  H17  0.020
 L0R  plan-2  C10  0.020
 L0R  plan-2  C21  0.020
 L0R  plan-2  C22  0.020
 L0R  plan-2  C23  0.020
 L0R  plan-2  C24  0.020
 L0R  plan-2  C25  0.020
 L0R  plan-2  C26  0.020
 L0R  plan-2  C28  0.020
 L0R  plan-2  H10  0.020
 L0R  plan-2  H18  0.020
 L0R  plan-2  H19  0.020
 L0R  plan-2  H20  0.020
 L0R  plan-3  C04  0.020
 L0R  plan-3  C07  0.020
 L0R  plan-3  O08  0.020
 L0R  plan-3  N09  0.020
 L0R  plan-3  C26  0.020
 L0R  plan-3  C27  0.020
 L0R  plan-4  C02  0.020
 L0R  plan-4  N03  0.020
 L0R  plan-4  C04  0.020
 L0R  plan-4  C11  0.020
 L0R  plan-4  O12  0.020
 L0R  plan-4  C13  0.020

