# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 22:56:32 2022
#   Inital geometry file: a 124 line input string
#   Ligand name: 4-morpholin-4-yl-6-[(2~{R})-2-(phenylmethyl)pyrrolidin-1-yl]-1~{H}-pyridin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=CC(=C1)N2CCOCC2)N3CCC[C@@H]3Cc4ccccc4
#
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
 OZ8  OZ8  4-morpholin-4-yl-6-[(2~{R})-2-(phenylmethyl)pyrrolidin-1-yl]-1~{H}-pyridin-2-one  ligand  50  25  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OZ8
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
 OZ8  C1    C  CH2   0  -0.543  16.0504  11.0696  78.8841
 OZ8  C2    C  CR6   0   0.135  15.4479   9.7484  79.2715
 OZ8  C3    C  CR16  0  -0.314  16.1971   8.5776  79.1518
 OZ8  C4    C  CR16  0  -0.237  15.6494   7.3447  79.4754
 OZ8  C5    C  CR16  0  -0.270  14.3384   7.2626  79.9293
 OZ8  C7    C  CR16  0  -0.311  14.1355   9.6527  79.7264
 OZ8  C9    C  CH2   0  -0.468  14.7248  11.4006  76.7303
 OZ8  C6    C  CR16  0  -0.239  13.5837   8.4206  80.0557
 OZ8  C8    C  CH1   0  -0.045  16.1108  11.2278  77.3591
 OZ8  C10   C  CH2   0  -0.463  14.9622  12.3218  75.5426
 OZ8  C11   C  CH2   0  -0.306  16.0246  13.2792  76.0615
 OZ8  N12   N  NT    0  -0.531  16.8254  12.4345  76.9435
 OZ8  C13   C  CR6   0   0.704  18.1603  12.5736  77.1003
 OZ8  N14   N  NR16  0  -0.755  18.7023  13.7789  76.7883
 OZ8  C15   C  CR6   0   0.499  20.0610  14.0827  76.8595
 OZ8  C16   C  CR16  0  -0.614  20.8940  13.0419  77.3319
 OZ8  C17   C  CR6   0   0.558  20.3796  11.8034  77.7094
 OZ8  C18   C  CR16  0  -0.605  18.9894  11.5667  77.5534
 OZ8  N19   N  NT    0  -0.532  21.1817  10.8192  78.2293
 OZ8  C20   C  CH2   0  -0.317  22.6198  10.8701  78.0176
 OZ8  C21   C  CH2   0  -0.188  23.3574  10.0125  79.0277
 OZ8  O22   O  O2    0  -0.473  22.8800   8.6903  79.0487
 OZ8  C23   C  CH2   0  -0.185  21.5178   8.6887  79.3940
 OZ8  C24   C  CH2   0  -0.328  20.6729   9.4681  78.4039
 OZ8  O25   O  O     0  -0.534  20.4243  15.2132  76.5220
 OZ8  H12   H  HCH2  0   0.266  17.0541  11.1490  79.3065
 OZ8  H1    H  HCH2  0   0.254  15.4662  11.8943  79.2989
 OZ8  H3    H  HCR6  0   0.263  17.2240   8.6342  78.8065
 OZ8  H4    H  HCR6  0   0.251  16.2469   6.4473  79.3771
 OZ8  H5    H  HCR6  0   0.252  13.9098   6.3021  80.1850
 OZ8  H7    H  HCR6  0   0.246  13.5407  10.5530  79.8265
 OZ8  H91   H  HCH2  0   0.258  14.2850  10.4444  76.4516
 OZ8  H6    H  HCR6  0   0.251  12.5623   8.3667  80.4105
 OZ8  H8    H  HCH1  0   0.253  16.6012  10.3463  76.9269
 OZ8  H101  H  HCH2  0   0.254  14.0620  12.8414  75.2170
 OZ8  H10   H  HCH2  0   0.241  15.3534  11.7610  74.6917
 OZ8  H11   H  HCH2  0   0.254  16.6252  13.6915  75.2492
 OZ8  H111  H  HCH2  0   0.245  15.5775  14.1151  76.6085
 OZ8  HN14  H  HNR6  0   0.414  18.1039  14.5446  76.5120
 OZ8  H16   H  HCR6  0   0.248  21.9420  13.2843  77.4038
 OZ8  H18   H  HCR6  0   0.286  18.5659  10.5957  77.7321
 OZ8  H201  H  HCH2  0   0.231  22.8681  10.5504  76.9970
 OZ8  H20   H  HCH2  0   0.260  22.9881  11.8856  78.1403
 OZ8  H21   H  HCH2  0   0.244  24.4156   9.9822  78.7649
 OZ8  H211  H  HCH2  0   0.207  23.2701  10.4677  80.0246
 OZ8  H231  H  HCH2  0   0.206  21.3769   9.1083  80.4004
 OZ8  H23   H  HCH2  0   0.245  21.1777   7.6524  79.4132
 OZ8  H24   H  HCH2  0   0.263  19.6640   9.4913  78.8115
 OZ8  H241  H  HCH2  0   0.231  20.6314   8.9364  77.4439
 OZ8  H9    H  HCH2  0   0.239  14.0478  11.8790  77.4430

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
 OZ8  C10  C11   single    1.521  0.020  1.521
 OZ8  C10  C9    single    1.522  0.020  1.522
 OZ8  C11  N12   single    1.460  0.020  1.460
 OZ8  C9   C8    single    1.532  0.020  1.532
 OZ8  N12  C13   single    1.351  0.020  1.351
 OZ8  N12  C8    single    1.463  0.020  1.463
 OZ8  N14  C13   single    1.358  0.020  1.358
 OZ8  N14  C15   single    1.394  0.020  1.394
 OZ8  C13  C18   double    1.381  0.020  1.381
 OZ8  O25  C15   double    1.235  0.020  1.235
 OZ8  C15  C16   single    1.414  0.020  1.414
 OZ8  C8   C1    single    1.534  0.020  1.534
 OZ8  C18  C17   single    1.419  0.020  1.419
 OZ8  C16  C17   double    1.393  0.020  1.393
 OZ8  C17  N19   single    1.372  0.020  1.372
 OZ8  C20  N19   single    1.454  0.020  1.454
 OZ8  C20  C21   single    1.517  0.020  1.517
 OZ8  N19  C24   single    1.454  0.020  1.454
 OZ8  C24  C23   single    1.517  0.020  1.517
 OZ8  C1   C2    single    1.503  0.020  1.503
 OZ8  C7   C2    aromatic  1.392  0.020  1.392
 OZ8  C7   C6    aromatic  1.390  0.020  1.390
 OZ8  C21  O22   single    1.406  0.020  1.406
 OZ8  O22  C23   single    1.405  0.020  1.405
 OZ8  C2   C3    aromatic  1.395  0.020  1.395
 OZ8  C6   C5    aromatic  1.388  0.020  1.388
 OZ8  C3   C4    aromatic  1.387  0.020  1.387
 OZ8  C5   C4    aromatic  1.390  0.020  1.390
 OZ8  C1   H12   single    0.970  0.020  1.090
 OZ8  C1   H1    single    0.970  0.020  1.090
 OZ8  C3   H3    single    0.930  0.020  1.080
 OZ8  C4   H4    single    0.930  0.020  1.080
 OZ8  C5   H5    single    0.930  0.020  1.080
 OZ8  C7   H7    single    0.930  0.020  1.080
 OZ8  C9   H9    single    0.970  0.020  1.090
 OZ8  C9   H91   single    0.970  0.020  1.090
 OZ8  C6   H6    single    0.930  0.020  1.080
 OZ8  C8   H8    single    0.970  0.020  1.090
 OZ8  C10  H101  single    0.970  0.020  1.090
 OZ8  C10  H10   single    0.970  0.020  1.090
 OZ8  C11  H11   single    0.970  0.020  1.090
 OZ8  C11  H111  single    0.970  0.020  1.090
 OZ8  N14  HN14  single    0.860  0.020  1.020
 OZ8  C16  H16   single    0.930  0.020  1.080
 OZ8  C18  H18   single    0.930  0.020  1.080
 OZ8  C20  H201  single    0.970  0.020  1.090
 OZ8  C20  H20   single    0.970  0.020  1.090
 OZ8  C21  H21   single    0.970  0.020  1.090
 OZ8  C21  H211  single    0.970  0.020  1.090
 OZ8  C23  H231  single    0.970  0.020  1.090
 OZ8  C23  H23   single    0.970  0.020  1.090
 OZ8  C24  H24   single    0.970  0.020  1.090
 OZ8  C24  H241  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
 OZ8  H1    C1   H12   106.84  3.000
 OZ8  H1    C1   C8    108.70  3.000
 OZ8  H12   C1   C8    109.93  3.000
 OZ8  H1    C1   C2    110.57  3.000
 OZ8  H12   C1   C2    109.44  3.000
 OZ8  C8    C1   C2    111.26  3.000
 OZ8  C7    C2   C3    118.46  3.000
 OZ8  C3    C2   C1    120.02  3.000
 OZ8  C7    C2   C1    121.50  3.000
 OZ8  H3    C3   C4    119.62  3.000
 OZ8  H3    C3   C2    119.46  3.000
 OZ8  C4    C3   C2    120.91  3.000
 OZ8  H4    C4   C5    120.09  3.000
 OZ8  H4    C4   C3    119.84  3.000
 OZ8  C5    C4   C3    120.07  3.000
 OZ8  H5    C5   C6    120.23  3.000
 OZ8  H5    C5   C4    120.20  3.000
 OZ8  C6    C5   C4    119.56  3.000
 OZ8  H7    C7   C6    119.78  3.000
 OZ8  H7    C7   C2    119.37  3.000
 OZ8  C6    C7   C2    120.84  3.000
 OZ8  H91   C9   H9    107.52  3.000
 OZ8  H91   C9   C10   113.26  3.000
 OZ8  H9    C9   C10   109.90  3.000
 OZ8  H91   C9   C8    111.81  3.000
 OZ8  H9    C9   C8    110.00  3.000
 OZ8  C10   C9   C8    104.33  3.000
 OZ8  H6    C6   C7    119.77  3.000
 OZ8  H6    C6   C5    120.08  3.000
 OZ8  C7    C6   C5    120.15  3.000
 OZ8  H8    C8   N12   109.41  3.000
 OZ8  H8    C8   C9    109.46  3.000
 OZ8  N12   C8   C9    103.44  3.000
 OZ8  H8    C8   C1    109.04  3.000
 OZ8  N12   C8   C1    112.75  3.000
 OZ8  C9    C8   C1    112.59  3.000
 OZ8  H10   C10  H101  107.95  3.000
 OZ8  H10   C10  C11   109.80  3.000
 OZ8  H101  C10  C11   112.27  3.000
 OZ8  H10   C10  C9    110.69  3.000
 OZ8  H101  C10  C9    113.15  3.000
 OZ8  C11   C10  C9    102.93  3.000
 OZ8  H111  C11  H11   107.96  3.000
 OZ8  H111  C11  N12   111.35  3.000
 OZ8  H11   C11  N12   111.49  3.000
 OZ8  H111  C11  C10   111.45  3.000
 OZ8  H11   C11  C10   111.61  3.000
 OZ8  N12   C11  C10   103.00  3.000
 OZ8  C13   N12  C11   123.52  3.000
 OZ8  C13   N12  C8    122.32  3.000
 OZ8  C11   N12  C8    112.39  3.000
 OZ8  C18   C13  N14   118.88  3.000
 OZ8  C18   C13  N12   123.79  3.000
 OZ8  N14   C13  N12   117.32  3.000
 OZ8  HN14  N14  C15   115.22  3.000
 OZ8  HN14  N14  C13   119.94  3.000
 OZ8  C15   N14  C13   124.80  3.000
 OZ8  O25   C15  C16   126.29  3.000
 OZ8  C16   C15  N14   115.51  3.000
 OZ8  O25   C15  N14   118.19  3.000
 OZ8  H16   C16  C17   122.73  3.000
 OZ8  H16   C16  C15   115.43  3.000
 OZ8  C17   C16  C15   121.82  3.000
 OZ8  N19   C17  C18   119.66  3.000
 OZ8  N19   C17  C16   121.64  3.000
 OZ8  C18   C17  C16   118.70  3.000
 OZ8  H18   C18  C17   121.25  3.000
 OZ8  H18   C18  C13   118.49  3.000
 OZ8  C17   C18  C13   120.19  3.000
 OZ8  C24   N19  C20   113.32  3.000
 OZ8  C24   N19  C17   120.49  3.000
 OZ8  C20   N19  C17   119.85  3.000
 OZ8  H20   C20  H201  107.48  3.000
 OZ8  H20   C20  C21   106.76  3.000
 OZ8  H201  C20  C21   110.15  3.000
 OZ8  H20   C20  N19   110.56  3.000
 OZ8  H201  C20  N19   110.41  3.000
 OZ8  C21   C20  N19   111.36  3.000
 OZ8  H211  C21  H21   107.88  3.000
 OZ8  H211  C21  O22   110.42  3.000
 OZ8  H21   C21  O22   107.87  3.000
 OZ8  H211  C21  C20   109.34  3.000
 OZ8  H21   C21  C20   109.09  3.000
 OZ8  O22   C21  C20   112.12  3.000
 OZ8  C23   O22  C21   109.50  3.000
 OZ8  H23   C23  H231  107.85  3.000
 OZ8  H23   C23  C24   109.02  3.000
 OZ8  H231  C23  C24   109.27  3.000
 OZ8  H23   C23  O22   107.92  3.000
 OZ8  H231  C23  O22   110.41  3.000
 OZ8  C24   C23  O22   112.26  3.000
 OZ8  H241  C24  H24   107.61  3.000
 OZ8  H241  C24  C23   110.05  3.000
 OZ8  H24   C24  C23   106.43  3.000
 OZ8  H241  C24  N19   110.99  3.000
 OZ8  H24   C24  N19   110.46  3.000
 OZ8  C23   C24  N19   111.15  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
 OZ8  CONST_01  C5    C6   C7   C2      0.00   0.0  0
 OZ8  CONST_02  C5    C4   C3   C2      0.00   0.0  0
 OZ8  CONST_03  C6    C7   C2   C3      0.00   0.0  0
 OZ8  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 OZ8  CONST_05  C7    C2   C3   C4      0.00   0.0  0
 OZ8  CONST_06  C7    C6   C5   C4      0.00   0.0  0
 OZ8  CONST_07  N14   C13  N12  C8    180.00   0.0  0
 OZ8  CONST_08  C18   C13  N12  C8      0.00   0.0  0
 OZ8  CONST_11  C15   N14  C13  N12   180.00   0.0  0
 OZ8  CONST_12  C16   C15  N14  C13     0.00   0.0  0
 OZ8  CONST_13  C18   C13  N14  C15     0.00   0.0  0
 OZ8  CONST_14  C6    C7   C2   C1    180.00   0.0  0
 OZ8  CONST_15  C4    C3   C2   C1    180.00   0.0  0
 OZ8  CONST_16  O25   C15  N14  C13   180.00   0.0  0
 OZ8  CONST_17  H6    C6   C7   C2    180.00   0.0  0
 OZ8  CONST_18  H4    C4   C3   C2    180.00   0.0  0
 OZ8  CONST_19  H7    C7   C2   C3    180.00   0.0  0
 OZ8  CONST_20  H5    C5   C4   C3    180.00   0.0  0
 OZ8  CONST_21  H3    C3   C4   C5    180.00   0.0  0
 OZ8  CONST_22  HN14  N14  C13  N12     0.00   0.0  0
 OZ8  Var_01    N12   C11  C10  C9     34.11  30.0  1
 OZ8  Var_02    C11   C10  C9   C8    -36.78  30.0  1
 OZ8  Var_03    C10   C11  N12  C8    -19.53  30.0  1
 OZ8  Var_04    C20   N19  C17  C16   -19.35  30.0  2
 OZ8  Var_05    C21   C20  N19  C17   160.44  30.0  1
 OZ8  Var_06    C23   C24  N19  C17  -160.67  30.0  1
 OZ8  Var_07    O22   C21  C20  N19    53.93  30.0  1
 OZ8  Var_08    O22   C23  C24  N19   -54.07  30.0  1
 OZ8  Var_09    C24   C23  O22  C21    60.45  30.0  1
 OZ8  Var_10    C8    C1   C2   C3     75.56  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
 OZ8  chir_01  C8  C9  N12  C1  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
 OZ8  plan-1  C1    0.020
 OZ8  plan-1  C2    0.020
 OZ8  plan-1  C3    0.020
 OZ8  plan-1  C4    0.020
 OZ8  plan-1  C5    0.020
 OZ8  plan-1  C7    0.020
 OZ8  plan-1  C6    0.020
 OZ8  plan-1  H3    0.020
 OZ8  plan-1  H4    0.020
 OZ8  plan-1  H5    0.020
 OZ8  plan-1  H7    0.020
 OZ8  plan-1  H6    0.020
 OZ8  plan-2  C8    0.020
 OZ8  plan-2  C11   0.020
 OZ8  plan-2  N12   0.020
 OZ8  plan-2  C13   0.020
 OZ8  plan-2  N14   0.020
 OZ8  plan-2  C15   0.020
 OZ8  plan-2  C16   0.020
 OZ8  plan-2  C17   0.020
 OZ8  plan-2  C18   0.020
 OZ8  plan-2  N19   0.020
 OZ8  plan-2  O25   0.020
 OZ8  plan-2  HN14  0.020
 OZ8  plan-2  H16   0.020
 OZ8  plan-2  H18   0.020
 OZ8  plan-3  C17   0.020
 OZ8  plan-3  N19   0.020
 OZ8  plan-3  C20   0.020
 OZ8  plan-3  C24   0.020

