# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 00:54:28 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: (4R)-4-(2-phenylethyl)pyrrolidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C[C@@H](CCc2ccccc2)CN1
#
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
 OJD  OJD  (4R)-4-(2-phenylethyl)pyrrolidin-2-one  ligand  29  14  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OJD
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
 OJD  O01   O  O     0  -0.499  -5.1167   0.4636   0.6918
 OJD  C02   C  CR5   0   0.514  -3.9899   0.1850   0.3130
 OJD  C03   C  CH2   0  -0.579  -2.7109   0.9257   0.6455
 OJD  C04   C  CR15  0  -0.277  -1.6915   0.3966  -0.3633
 OJD  C05   C  CH2   0  -0.420  -0.2553   0.3982   0.1329
 OJD  C06   C  CH2   0  -0.520   0.7403  -0.1134  -0.9103
 OJD  C07   C  CR6   0   0.142   2.1545  -0.0703  -0.4025
 OJD  C08   C  CR16  0  -0.309   2.6546  -1.0895   0.4061
 OJD  C09   C  CR16  0  -0.240   3.9470  -1.0305   0.9103
 OJD  C10   C  CR16  0  -0.275   4.7635   0.0536   0.6128
 OJD  C11   C  CR16  0  -0.239   4.2770   1.0749  -0.1924
 OJD  C12   C  CR16  0  -0.316   2.9830   1.0113  -0.6933
 OJD  C13   C  CH2   0  -0.233  -2.2324  -1.0014  -0.6993
 OJD  N14   N  NR15  0  -0.626  -3.6520  -0.8573  -0.4653
 OJD  H031  H  HCH2  0   0.273  -2.8511   2.0055   0.6071
 OJD  H032  H  HCH2  0   0.267  -2.4297   0.6694   1.6734
 OJD  H14   H  HNR5  0   0.396  -4.3218  -1.5603  -0.7373
 OJD  H04   H  HCR5  0   0.254  -1.7550   1.0109  -1.2677
 OJD  H051  H  HCH2  0   0.242   0.0247   1.4138   0.4270
 OJD  H052  H  HCH2  0   0.227  -0.1865  -0.2177   1.0360
 OJD  H131  H  HCH2  0   0.252  -2.0317  -1.2963  -1.7291
 OJD  H132  H  HCH2  0   0.230  -1.7971  -1.7633  -0.0418
 OJD  H061  H  HCH2  0   0.249   0.4828  -1.1373  -1.1961
 OJD  H062  H  HCH2  0   0.241   0.6595   0.4957  -1.8147
 OJD  H08   H  HCR6  0   0.244   2.0257  -1.9404   0.6440
 OJD  H12   H  HCR6  0   0.245   2.6114   1.8125  -1.3222
 OJD  H09   H  HCR6  0   0.252   4.3184  -1.8340   1.5337
 OJD  H10   H  HCR6  0   0.252   5.7720   0.1003   1.0027
 OJD  H11   H  HCR6  0   0.252   4.9073   1.9212  -0.4353

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
 OJD  O01  C02   double    1.221  0.020  1.221
 OJD  C02  C03   single    1.515  0.020  1.515
 OJD  C02  N14   single    1.344  0.020  1.344
 OJD  C03  C04   single    1.529  0.020  1.529
 OJD  C04  C05   single    1.520  0.020  1.520
 OJD  C04  C13   single    1.536  0.020  1.536
 OJD  C05  C06   single    1.530  0.020  1.530
 OJD  C06  C07   single    1.503  0.020  1.503
 OJD  C07  C08   aromatic  1.394  0.020  1.394
 OJD  C07  C12   aromatic  1.393  0.020  1.393
 OJD  C08  C09   aromatic  1.388  0.020  1.388
 OJD  C09  C10   aromatic  1.389  0.020  1.389
 OJD  C10  C11   aromatic  1.389  0.020  1.389
 OJD  C11  C12   aromatic  1.389  0.020  1.389
 OJD  C13  N14   single    1.446  0.020  1.446
 OJD  C03  H031  single    0.970  0.020  1.090
 OJD  C03  H032  single    0.970  0.020  1.090
 OJD  N14  H14   single    0.860  0.020  1.020
 OJD  C04  H04   single    0.970  0.020  1.090
 OJD  C05  H051  single    0.970  0.020  1.090
 OJD  C05  H052  single    0.970  0.020  1.090
 OJD  C13  H131  single    0.970  0.020  1.090
 OJD  C13  H132  single    0.970  0.020  1.090
 OJD  C06  H061  single    0.970  0.020  1.090
 OJD  C06  H062  single    0.970  0.020  1.090
 OJD  C08  H08   single    0.930  0.020  1.080
 OJD  C12  H12   single    0.930  0.020  1.080
 OJD  C09  H09   single    0.930  0.020  1.080
 OJD  C10  H10   single    0.930  0.020  1.080
 OJD  C11  H11   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
 OJD  N14   C02  C03   107.10  3.000
 OJD  N14   C02  O01   126.06  3.000
 OJD  C03   C02  O01   126.83  3.000
 OJD  H032  C03  H031  107.33  3.000
 OJD  H032  C03  C04   111.52  3.000
 OJD  H031  C03  C04   113.92  3.000
 OJD  H032  C03  C02   107.95  3.000
 OJD  H031  C03  C02   111.60  3.000
 OJD  C04   C03  C02   104.41  3.000
 OJD  H04   C04  C13   108.03  3.000
 OJD  H04   C04  C05   108.90  3.000
 OJD  C13   C04  C05   113.90  3.000
 OJD  H04   C04  C03   108.19  3.000
 OJD  C13   C04  C03   102.98  3.000
 OJD  C05   C04  C03   114.48  3.000
 OJD  H052  C05  H051  106.52  3.000
 OJD  H052  C05  C06   109.47  3.000
 OJD  H051  C05  C06   109.10  3.000
 OJD  H052  C05  C04   109.15  3.000
 OJD  H051  C05  C04   109.31  3.000
 OJD  C06   C05  C04   113.08  3.000
 OJD  H062  C06  H061  106.74  3.000
 OJD  H062  C06  C07   109.45  3.000
 OJD  H061  C06  C07   109.67  3.000
 OJD  H062  C06  C05   109.25  3.000
 OJD  H061  C06  C05   109.75  3.000
 OJD  C07   C06  C05   111.85  3.000
 OJD  C12   C07  C08   118.38  3.000
 OJD  C12   C07  C06   120.75  3.000
 OJD  C08   C07  C06   120.83  3.000
 OJD  H08   C08  C09   119.57  3.000
 OJD  H08   C08  C07   119.53  3.000
 OJD  C09   C08  C07   120.90  3.000
 OJD  H09   C09  C10   120.05  3.000
 OJD  H09   C09  C08   119.80  3.000
 OJD  C10   C09  C08   120.16  3.000
 OJD  H10   C10  C11   120.24  3.000
 OJD  H10   C10  C09   120.27  3.000
 OJD  C11   C10  C09   119.49  3.000
 OJD  H11   C11  C12   119.81  3.000
 OJD  H11   C11  C10   120.07  3.000
 OJD  C12   C11  C10   120.11  3.000
 OJD  H12   C12  C11   119.64  3.000
 OJD  H12   C12  C07   119.40  3.000
 OJD  C11   C12  C07   120.96  3.000
 OJD  H132  C13  H131  107.79  3.000
 OJD  H132  C13  N14   111.22  3.000
 OJD  H131  C13  N14   111.14  3.000
 OJD  H132  C13  C04   111.19  3.000
 OJD  H131  C13  C04   112.83  3.000
 OJD  N14   C13  C04   102.68  3.000
 OJD  H14   N14  C13   122.61  3.000
 OJD  H14   N14  C02   122.00  3.000
 OJD  C13   N14  C02   114.70  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
 OJD  CONST_01  C10  C09  C08  C07    0.00   0.0  0
 OJD  CONST_02  C10  C11  C12  C07    0.00   0.0  0
 OJD  CONST_03  C11  C12  C07  C08    0.00   0.0  0
 OJD  CONST_04  C11  C10  C09  C08    0.00   0.0  0
 OJD  CONST_05  C12  C07  C08  C09    0.00   0.0  0
 OJD  CONST_06  C12  C11  C10  C09    0.00   0.0  0
 OJD  CONST_07  C13  N14  C02  C03    0.00   0.0  0
 OJD  CONST_08  C09  C08  C07  C06  180.00   0.0  0
 OJD  CONST_09  C11  C12  C07  C06  180.00   0.0  0
 OJD  CONST_10  C13  N14  C02  O01  180.00   0.0  0
 OJD  CONST_11  H09  C09  C08  C07  180.00   0.0  0
 OJD  CONST_12  H11  C11  C12  C07  180.00   0.0  0
 OJD  CONST_13  H12  C12  C07  C08  180.00   0.0  0
 OJD  CONST_14  H10  C10  C09  C08  180.00   0.0  0
 OJD  CONST_15  H08  C08  C09  C10  180.00   0.0  0
 OJD  CONST_16  H14  N14  C02  C03  180.00   0.0  0
 OJD  Var_01    C04  C13  N14  C02  -19.47  30.0  1
 OJD  Var_02    N14  C02  C03  C04   15.64  30.0  1
 OJD  Var_03    C07  C06  C05  C04  178.68  30.0  3
 OJD  Var_04    C08  C07  C06  C05   82.18  30.0  2

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
 OJD  chir_01  C04  C03  C05  C13  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
 OJD  plan-1  C06  0.020
 OJD  plan-1  C07  0.020
 OJD  plan-1  C08  0.020
 OJD  plan-1  C09  0.020
 OJD  plan-1  C10  0.020
 OJD  plan-1  C11  0.020
 OJD  plan-1  C12  0.020
 OJD  plan-1  H08  0.020
 OJD  plan-1  H12  0.020
 OJD  plan-1  H09  0.020
 OJD  plan-1  H10  0.020
 OJD  plan-1  H11  0.020
 OJD  plan-2  O01  0.020
 OJD  plan-2  C02  0.020
 OJD  plan-2  C03  0.020
 OJD  plan-2  C13  0.020
 OJD  plan-2  N14  0.020
 OJD  plan-2  H14  0.020

