# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 04:16:40 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: N-{(3R)-1-[4-(morpholin-4-yl)benzene-1-carbonyl]piperidin-3-yl}-N-phenylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N([C@@H]1CCCN(C1)C(=O)c2ccc(cc2)N3CCOCC3)c4ccccc4
#
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
 63R  63R  N-{(3R)-1-[4-(morpholin-4-yl)benzene-1-carbonyl]piperidin-3-yl}-N-phenylacetamide  ligand  59  30  .  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_63R
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
 63R  CA   C  CH2   0  -0.323  -0.2265   2.0165   0.7105
 63R  CB   C  CH2   0  -0.439  -1.0698   1.5841   1.9066
 63R  CG   C  CR16  0  -0.360   3.4082  -1.3771   0.0547
 63R  CD   C  C     0   0.516   0.0875   0.1296  -0.8835
 63R  CE   C  CR6   0  -0.101   1.5383   0.0229  -0.5705
 63R  CH   C  CR6   0   0.383   4.3180  -0.3252  -0.1396
 63R  C0   C  CH2   0  -0.317  -1.9822   1.3789  -0.8270
 63R  C1   C  CH3   0  -0.789  -6.4690   1.5342  -0.7084
 63R  C2   C  C     0   0.505  -5.0157   1.8001  -0.3917
 63R  C3   C  CR6   0   0.245  -4.8413  -0.5653   0.1212
 63R  C4   C  CR16  0  -0.248  -4.6650  -1.5099  -0.8836
 63R  C5   C  CR16  0  -0.258  -5.1922  -2.7849  -0.7359
 63R  C6   C  CR16  0  -0.250  -5.8967  -3.1195   0.4138
 63R  C7   C  CR16  0  -0.258  -6.0672  -2.1773   1.4193
 63R  C8   C  CR16  0  -0.256  -5.5351  -0.9031   1.2768
 63R  C9   C  CH1   0  -0.089  -2.8436   0.8403   0.3196
 63R  CC   C  CH2   0  -0.450  -2.5651   1.6280   1.5983
 63R  CF   C  CR16  0  -0.276   2.0547  -1.2082  -0.1820
 63R  CI   C  CR16  0  -0.357   3.7894   0.9103  -0.5564
 63R  CJ   C  CR16  0  -0.281   2.4333   1.0767  -0.7577
 63R  CK   C  CH2   0  -0.345   6.4553   0.6049   0.6023
 63R  CL   C  CH2   0  -0.188   7.9348   0.3965   0.3495
 63R  CM   C  CH2   0  -0.173   7.6712  -1.8910   0.2233
 63R  CN   C  CH2   0  -0.311   6.1743  -1.7890   0.4556
 63R  N1   N  NT    0  -0.455  -0.5803   1.2383  -0.4714
 63R  N2   N  NT    0  -0.523   5.6821  -0.4932   0.0323
 63R  NX   N  NT    0  -0.540  -4.2672   0.7303  -0.0162
 63R  O1   O  O     0  -0.486  -0.4596  -0.7531  -1.5337
 63R  O2   O  O2    0  -0.479   8.3809  -0.8466   0.8406
 63R  OX   O  O     0  -0.489  -4.5431   2.9232  -0.4771
 63R  H1   H  HCH2  0   0.243  -0.3983   3.0739   0.4896
 63R  H2   H  HCH2  0   0.272   0.8289   1.9030   0.9396
 63R  H3   H  HCH2  0   0.225  -0.7801   0.5678   2.1923
 63R  H4   H  HCH2  0   0.244  -0.8404   2.2312   2.7559
 63R  H5   H  HCR6  0   0.267   3.7427  -2.3437   0.4020
 63R  H6   H  HCH2  0   0.262  -2.1905   0.8465  -1.7524
 63R  H7   H  HCH2  0   0.258  -2.1825   2.4381  -0.9905
 63R  H8   H  HCH3  0   0.268  -7.0198   1.2272   0.1810
 63R  H9   H  HCH3  0   0.265  -6.9204   2.4449  -1.0940
 63R  H10  H  HCH3  0   0.265  -6.5883   0.7410  -1.4463
 63R  H11  H  HCR6  0   0.260  -4.1183  -1.2434  -1.7797
 63R  H12  H  HCR6  0   0.262  -5.0551  -3.5170  -1.5209
 63R  H13  H  HCR6  0   0.261  -6.3105  -4.1132   0.5258
 63R  H14  H  HCR6  0   0.262  -6.6117  -2.4346   2.3184
 63R  H15  H  HCR6  0   0.264  -5.6601  -0.1665   2.0609
 63R  H16  H  HCH1  0   0.265  -2.5204  -0.1904   0.4886
 63R  H17  H  HCH2  0   0.253  -3.1310   1.2027   2.4303
 63R  H18  H  HCH2  0   0.252  -2.8871   2.6641   1.4755
 63R  H19  H  HCR6  0   0.281   1.3904  -2.0504  -0.0349
 63R  H20  H  HCR6  0   0.297   4.4394   1.7511  -0.7524
 63R  H21  H  HCR6  0   0.301   2.0744   2.0418  -1.0933
 63R  H22  H  HCH2  0   0.252   6.2659   0.6892   1.6804
 63R  H23  H  HCH2  0   0.280   6.1769   1.5510   0.1464
 63R  H24  H  HCH2  0   0.205   8.1364   0.4773  -0.7281
 63R  H25  H  HCH2  0   0.239   8.5037   1.1760   0.8575
 63R  H26  H  HCH2  0   0.240   8.0375  -2.8325   0.6345
 63R  H27  H  HCH2  0   0.193   7.8633  -1.8992  -0.8593
 63R  H28  H  HCH2  0   0.244   5.7064  -2.5788  -0.1331
 63R  H29  H  HCH2  0   0.213   5.9402  -1.9865   1.5122

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
 63R  CM  O2   single    1.406  0.020  1.406
 63R  CM  CN   single    1.518  0.020  1.518
 63R  O2  CL   single    1.409  0.020  1.409
 63R  CL  CK   single    1.515  0.020  1.515
 63R  CN  N2   single    1.449  0.020  1.449
 63R  CK  N2   single    1.459  0.020  1.459
 63R  N2  CH   single    1.385  0.020  1.385
 63R  CB  CC   single    1.527  0.020  1.527
 63R  CB  CA   single    1.526  0.020  1.526
 63R  CI  CH   aromatic  1.407  0.020  1.407
 63R  CI  CJ   aromatic  1.381  0.020  1.381
 63R  CH  CG   aromatic  1.404  0.020  1.404
 63R  CC  C9   single    1.527  0.020  1.527
 63R  CJ  CE   aromatic  1.395  0.020  1.395
 63R  OX  C2   double    1.222  0.020  1.222
 63R  CA  N1   single    1.459  0.020  1.459
 63R  CG  CF   aromatic  1.384  0.020  1.384
 63R  C9  NX   single    1.467  0.020  1.467
 63R  C9  C0   single    1.532  0.020  1.532
 63R  CE  CF   aromatic  1.390  0.020  1.390
 63R  CE  CD   single    1.488  0.020  1.488
 63R  C2  NX   single    1.359  0.020  1.359
 63R  C2  C1   single    1.511  0.020  1.511
 63R  N1  CD   single    1.358  0.020  1.358
 63R  N1  C0   single    1.453  0.020  1.453
 63R  NX  C3   single    1.424  0.020  1.424
 63R  CD  O1   double    1.225  0.020  1.225
 63R  C8  C3   aromatic  1.389  0.020  1.389
 63R  C8  C7   aromatic  1.388  0.020  1.388
 63R  C3  C4   aromatic  1.390  0.020  1.390
 63R  C7  C6   aromatic  1.388  0.020  1.388
 63R  C4  C5   aromatic  1.387  0.020  1.387
 63R  C6  C5   aromatic  1.389  0.020  1.389
 63R  CA  H1   single    0.970  0.020  1.090
 63R  CA  H2   single    0.970  0.020  1.090
 63R  CB  H3   single    0.970  0.020  1.090
 63R  CB  H4   single    0.970  0.020  1.090
 63R  CG  H5   single    0.930  0.020  1.080
 63R  C0  H6   single    0.970  0.020  1.090
 63R  C0  H7   single    0.970  0.020  1.090
 63R  C1  H8   single    0.970  0.020  1.090
 63R  C1  H9   single    0.970  0.020  1.090
 63R  C1  H10  single    0.970  0.020  1.090
 63R  C4  H11  single    0.930  0.020  1.080
 63R  C5  H12  single    0.930  0.020  1.080
 63R  C6  H13  single    0.930  0.020  1.080
 63R  C7  H14  single    0.930  0.020  1.080
 63R  C8  H15  single    0.930  0.020  1.080
 63R  C9  H16  single    0.970  0.020  1.090
 63R  CC  H17  single    0.970  0.020  1.090
 63R  CC  H18  single    0.970  0.020  1.090
 63R  CF  H19  single    0.930  0.020  1.080
 63R  CI  H20  single    0.930  0.020  1.080
 63R  CJ  H21  single    0.930  0.020  1.080
 63R  CK  H22  single    0.970  0.020  1.090
 63R  CK  H23  single    0.970  0.020  1.090
 63R  CL  H24  single    0.970  0.020  1.090
 63R  CL  H25  single    0.970  0.020  1.090
 63R  CM  H26  single    0.970  0.020  1.090
 63R  CM  H27  single    0.970  0.020  1.090
 63R  CN  H28  single    0.970  0.020  1.090
 63R  CN  H29  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
 63R  H2   CA  H1   107.24  3.000
 63R  H2   CA  N1   110.54  3.000
 63R  H1   CA  N1   108.30  3.000
 63R  H2   CA  CB   110.00  3.000
 63R  H1   CA  CB   110.21  3.000
 63R  N1   CA  CB   110.48  3.000
 63R  H4   CB  H3   106.95  3.000
 63R  H4   CB  CC   110.21  3.000
 63R  H3   CB  CC   109.78  3.000
 63R  H4   CB  CA   109.00  3.000
 63R  H3   CB  CA   108.74  3.000
 63R  CC   CB  CA   112.00  3.000
 63R  H5   CG  CF   117.83  3.000
 63R  H5   CG  CH   120.94  3.000
 63R  CF   CG  CH   121.22  3.000
 63R  O1   CD  N1   121.98  3.000
 63R  O1   CD  CE   119.69  3.000
 63R  N1   CD  CE   118.30  3.000
 63R  CJ   CE  CF   117.91  3.000
 63R  CF   CE  CD   118.97  3.000
 63R  CJ   CE  CD   122.89  3.000
 63R  N2   CH  CI   120.88  3.000
 63R  CI   CH  CG   117.09  3.000
 63R  N2   CH  CG   122.01  3.000
 63R  H7   C0  H6   108.23  3.000
 63R  H7   C0  N1   107.93  3.000
 63R  H6   C0  N1   110.22  3.000
 63R  H7   C0  C9   110.51  3.000
 63R  H6   C0  C9   110.91  3.000
 63R  N1   C0  C9   108.98  3.000
 63R  H10  C1  H9   108.91  3.000
 63R  H10  C1  H8   106.98  3.000
 63R  H9   C1  H8   108.39  3.000
 63R  H10  C1  C2   112.04  3.000
 63R  H9   C1  C2   109.04  3.000
 63R  H8   C1  C2   111.38  3.000
 63R  OX   C2  NX   122.02  3.000
 63R  NX   C2  C1   116.70  3.000
 63R  OX   C2  C1   121.29  3.000
 63R  NX   C3  C8   120.19  3.000
 63R  C8   C3  C4   119.94  3.000
 63R  NX   C3  C4   119.83  3.000
 63R  H11  C4  C5   120.40  3.000
 63R  H11  C4  C3   119.65  3.000
 63R  C5   C4  C3   119.95  3.000
 63R  H12  C5  C6   120.10  3.000
 63R  H12  C5  C4   119.76  3.000
 63R  C6   C5  C4   120.14  3.000
 63R  H13  C6  C7   120.08  3.000
 63R  H13  C6  C5   120.05  3.000
 63R  C7   C6  C5   119.88  3.000
 63R  H14  C7  C8   119.76  3.000
 63R  H14  C7  C6   120.14  3.000
 63R  C8   C7  C6   120.10  3.000
 63R  H15  C8  C7   120.37  3.000
 63R  H15  C8  C3   119.63  3.000
 63R  C7   C8  C3   119.99  3.000
 63R  H16  C9  NX   104.57  3.000
 63R  H16  C9  CC   107.63  3.000
 63R  NX   C9  CC   114.04  3.000
 63R  H16  C9  C0   106.31  3.000
 63R  NX   C9  C0   113.63  3.000
 63R  CC   C9  C0   110.05  3.000
 63R  H18  CC  H17  107.60  3.000
 63R  H18  CC  C9   109.96  3.000
 63R  H17  CC  C9   110.02  3.000
 63R  H18  CC  CB   109.80  3.000
 63R  H17  CC  CB   110.01  3.000
 63R  C9   CC  CB   109.43  3.000
 63R  H19  CF  CE   119.93  3.000
 63R  H19  CF  CG   118.80  3.000
 63R  CE   CF  CG   121.26  3.000
 63R  H20  CI  CJ   118.06  3.000
 63R  H20  CI  CH   120.73  3.000
 63R  CJ   CI  CH   121.19  3.000
 63R  H21  CJ  CI   118.55  3.000
 63R  H21  CJ  CE   120.14  3.000
 63R  CI   CJ  CE   121.28  3.000
 63R  H23  CK  H22  107.51  3.000
 63R  H23  CK  N2   110.83  3.000
 63R  H22  CK  N2   110.49  3.000
 63R  H23  CK  CL   107.45  3.000
 63R  H22  CK  CL   110.05  3.000
 63R  N2   CK  CL   110.41  3.000
 63R  H25  CL  H24  107.97  3.000
 63R  H25  CL  O2   107.64  3.000
 63R  H24  CL  O2   110.39  3.000
 63R  H25  CL  CK   109.47  3.000
 63R  H24  CL  CK   109.42  3.000
 63R  O2   CL  CK   111.85  3.000
 63R  H27  CM  H26  107.83  3.000
 63R  H27  CM  O2   110.47  3.000
 63R  H26  CM  O2   107.83  3.000
 63R  H27  CM  CN   108.87  3.000
 63R  H26  CM  CN   109.35  3.000
 63R  O2   CM  CN   112.38  3.000
 63R  H29  CN  H28  107.30  3.000
 63R  H29  CN  N2   111.64  3.000
 63R  H28  CN  N2   110.12  3.000
 63R  H29  CN  CM   110.16  3.000
 63R  H28  CN  CM   106.96  3.000
 63R  N2   CN  CM   110.50  3.000
 63R  C0   N1  CD   118.62  3.000
 63R  C0   N1  CA   112.38  3.000
 63R  CD   N1  CA   124.20  3.000
 63R  CN   N2  CK   112.26  3.000
 63R  CK   N2  CH   118.63  3.000
 63R  CN   N2  CH   118.63  3.000
 63R  C9   NX  C3   115.95  3.000
 63R  C3   NX  C2   121.41  3.000
 63R  C9   NX  C2   122.61  3.000
 63R  CM   O2  CL   110.04  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
 63R  CONST_01  CJ   CI  CH  CG     0.00   0.0  0
 63R  CONST_02  CJ   CE  CF  CG     0.00   0.0  0
 63R  CONST_03  CH   CI  CJ  CE     0.00   0.0  0
 63R  CONST_04  CH   CG  CF  CE     0.00   0.0  0
 63R  CONST_05  C6   C7  C8  C3     0.00   0.0  0
 63R  CONST_06  C6   C5  C4  C3     0.00   0.0  0
 63R  CONST_07  C7   C8  C3  C4     0.00   0.0  0
 63R  CONST_08  C7   C6  C5  C4     0.00   0.0  0
 63R  CONST_09  C8   C3  C4  C5     0.00   0.0  0
 63R  CONST_10  C8   C7  C6  C5     0.00   0.0  0
 63R  CONST_11  CI   CH  CG  CF     0.00   0.0  0
 63R  CONST_12  CI   CJ  CE  CF     0.00   0.0  0
 63R  CONST_13  N2   CH  CG  CF   180.00   0.0  0
 63R  CONST_14  N2   CH  CI  CJ   180.00   0.0  0
 63R  CONST_15  CD   CE  CF  CG   180.00   0.0  0
 63R  CONST_16  CI   CJ  CE  CD   180.00   0.0  0
 63R  CONST_17  NX   C3  C4  C5   180.00   0.0  0
 63R  CONST_18  NX   C3  C8  C7   180.00   0.0  0
 63R  CONST_20  C0   N1  CD  CE   180.00   0.0  0
 63R  CONST_23  H20  CI  CH  CG   180.00   0.0  0
 63R  CONST_24  H5   CG  CF  CE   180.00   0.0  0
 63R  CONST_25  H21  CJ  CI  CH   180.00   0.0  0
 63R  CONST_26  H19  CF  CG  CH   180.00   0.0  0
 63R  CONST_27  H14  C7  C8  C3   180.00   0.0  0
 63R  CONST_28  H12  C5  C4  C3   180.00   0.0  0
 63R  CONST_29  H15  C8  C3  C4   180.00   0.0  0
 63R  CONST_30  H13  C6  C5  C4   180.00   0.0  0
 63R  CONST_31  H11  C4  C5  C6   180.00   0.0  0
 63R  CONST_33  O1   CD  N1  C0     0.00   0.0  0
 63R  CONST_36  C9   NX  C2  C1   180.00   0.0  0
 63R  CONST_37  C3   NX  C2  C1     0.00   0.0  0
 63R  CONST_38  OX   C2  NX  C3   180.00   0.0  0
 63R  CONST_39  OX   C2  NX  C9     0.00   0.0  0
 63R  Var_01    C9   CC  CB  CA    52.37  30.0  1
 63R  Var_02    C9   C0  N1  CA   -62.30  30.0  1
 63R  Var_03    C0   N1  CA  CB    58.93  30.0  1
 63R  Var_04    CN   N2  CH  CG    -1.46  30.0  3
 63R  Var_05    CM   CN  N2  CH   164.53  30.0  1
 63R  Var_06    CL   CK  N2  CH  -163.91  30.0  1
 63R  Var_07    N1   CA  CB  CC   -53.49  30.0  1
 63R  Var_08    CN   CM  O2  CL   -58.92  30.0  1
 63R  Var_09    O2   CM  CN  N2    54.91  30.0  1
 63R  Var_10    O2   CL  CK  N2   -55.73  30.0  1
 63R  Var_11    N1   CD  CE  CF   140.09  30.0  2
 63R  Var_12    H24  CL  O2  CM   -62.78  30.0  1
 63R  Var_13    H8   C1  C2  NX    66.43  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
 63R  chir_01  C9  CC  NX  C0  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
 63R  plan-1  C3   0.020
 63R  plan-1  C4   0.020
 63R  plan-1  C5   0.020
 63R  plan-1  C6   0.020
 63R  plan-1  C7   0.020
 63R  plan-1  C8   0.020
 63R  plan-1  NX   0.020
 63R  plan-1  H11  0.020
 63R  plan-1  H12  0.020
 63R  plan-1  H13  0.020
 63R  plan-1  H14  0.020
 63R  plan-1  H15  0.020
 63R  plan-2  CG   0.020
 63R  plan-2  CD   0.020
 63R  plan-2  CE   0.020
 63R  plan-2  CH   0.020
 63R  plan-2  CF   0.020
 63R  plan-2  CI   0.020
 63R  plan-2  CJ   0.020
 63R  plan-2  N2   0.020
 63R  plan-2  H5   0.020
 63R  plan-2  H19  0.020
 63R  plan-2  H20  0.020
 63R  plan-2  H21  0.020
 63R  plan-3  C1   0.020
 63R  plan-3  C2   0.020
 63R  plan-3  C3   0.020
 63R  plan-3  C9   0.020
 63R  plan-3  NX   0.020
 63R  plan-3  OX   0.020
 63R  plan-4  CA   0.020
 63R  plan-4  CD   0.020
 63R  plan-4  CE   0.020
 63R  plan-4  C0   0.020
 63R  plan-4  N1   0.020
 63R  plan-4  O1   0.020

