# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 13:23:02 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: methyl [(3R)-1-methyl-5-oxopyrrolidin-3-yl]acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C[C@@H]1CN(C)C(=O)C1
#
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
 OWA  OWA  'methyl [(3R)-1-methyl-5-oxopyrrolidin-3-yl]acetate'  ligand  25  12  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OWA
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
 OWA  C02   C  CR5   0   0.529  -2.2358   0.8588  -0.1066
 OWA  C04   C  CH3   0  -0.517  -3.8835  -0.9677   0.0497
 OWA  C05   C  CH2   0  -0.225  -1.3968  -1.3128   0.0961
 OWA  C06   C  CR15  0  -0.285  -0.2314  -0.3632   0.3942
 OWA  C07   C  CH2   0  -0.593   1.0771  -0.8693  -0.1810
 OWA  C08   C  C     0   0.611   2.2625  -0.0149   0.1809
 OWA  C10   C  CH3   0  -0.425   4.5787   0.2641  -0.1489
 OWA  C12   C  CH2   0  -0.574  -0.7275   0.9699  -0.1618
 OWA  N03   N  NR5   0  -0.454  -2.5473  -0.4371   0.0850
 OWA  O01   O  O     0  -0.502  -3.0345   1.7741  -0.2334
 OWA  O09   O  O2    0  -0.456   3.3693  -0.4497  -0.4071
 OWA  O11   O  O     0  -0.448   2.2328   0.9396   0.9167
 OWA  H042  H  HCH3  0   0.253  -4.6038  -0.1607   0.1540
 OWA  H041  H  HCH3  0   0.239  -4.0788  -1.4902  -0.8897
 OWA  H043  H  HCH3  0   0.243  -4.0303  -1.6730   0.8683
 OWA  H051  H  HCH2  0   0.234  -1.2806  -1.8132  -0.8735
 OWA  H052  H  HCH2  0   0.252  -1.5046  -2.0878   0.8569
 OWA  H061  H  HCR5  0   0.268  -0.1394  -0.2754   1.4797
 OWA  H072  H  HCH2  0   0.295   1.2765  -1.8867   0.1721
 OWA  H071  H  HCH2  0   0.280   1.0142  -0.9421  -1.2712
 OWA  H102  H  HCH3  0   0.239   4.5096   1.2988  -0.4841
 OWA  H103  H  HCH3  0   0.239   4.8353   0.2463   0.9102
 OWA  H101  H  HCH3  0   0.252   5.3531  -0.2453  -0.7149
 OWA  H121  H  HCH2  0   0.268  -0.4380   1.1060  -1.2100
 OWA  H122  H  HCH2  0   0.278  -0.3725   1.8406   0.3866

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
 OWA  O11  C08   double  1.206  0.020  1.206
 OWA  C08  C07   single  1.505  0.020  1.505
 OWA  C08  O09   single  1.327  0.020  1.327
 OWA  C07  C06   single  1.516  0.020  1.516
 OWA  O09  C10   single  1.428  0.020  1.428
 OWA  C12  C06   single  1.527  0.020  1.527
 OWA  C12  C02   single  1.513  0.020  1.513
 OWA  C06  C05   single  1.533  0.020  1.533
 OWA  O01  C02   double  1.221  0.020  1.221
 OWA  C02  N03   single  1.347  0.020  1.347
 OWA  C05  N03   single  1.446  0.020  1.446
 OWA  N03  C04   single  1.438  0.020  1.438
 OWA  C04  H042  single  0.970  0.020  1.090
 OWA  C04  H041  single  0.970  0.020  1.090
 OWA  C04  H043  single  0.970  0.020  1.090
 OWA  C05  H051  single  0.970  0.020  1.090
 OWA  C05  H052  single  0.970  0.020  1.090
 OWA  C06  H061  single  0.970  0.020  1.090
 OWA  C07  H072  single  0.970  0.020  1.090
 OWA  C07  H071  single  0.970  0.020  1.090
 OWA  C10  H102  single  0.970  0.020  1.090
 OWA  C10  H103  single  0.970  0.020  1.090
 OWA  C10  H101  single  0.970  0.020  1.090
 OWA  C12  H121  single  0.970  0.020  1.090
 OWA  C12  H122  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
 OWA  O01   C02  N03   125.78  3.000
 OWA  N03   C02  C12   107.84  3.000
 OWA  O01   C02  C12   126.37  3.000
 OWA  H043  C04  H041  108.18  3.000
 OWA  H043  C04  H042  108.60  3.000
 OWA  H041  C04  H042  108.62  3.000
 OWA  H043  C04  N03   110.20  3.000
 OWA  H041  C04  N03   111.33  3.000
 OWA  H042  C04  N03   109.85  3.000
 OWA  H052  C05  H051  107.62  3.000
 OWA  H052  C05  N03   110.90  3.000
 OWA  H051  C05  N03   110.71  3.000
 OWA  H052  C05  C06   112.31  3.000
 OWA  H051  C05  C06   111.96  3.000
 OWA  N03   C05  C06   103.37  3.000
 OWA  H061  C06  C12   108.59  3.000
 OWA  H061  C06  C07   109.33  3.000
 OWA  C12   C06  C07   115.69  3.000
 OWA  H061  C06  C05   107.87  3.000
 OWA  C12   C06  C05   102.89  3.000
 OWA  C07   C06  C05   112.06  3.000
 OWA  H071  C07  H072  105.66  3.000
 OWA  H071  C07  C08   108.82  3.000
 OWA  H072  C07  C08   107.84  3.000
 OWA  H071  C07  C06   110.52  3.000
 OWA  H072  C07  C06   110.17  3.000
 OWA  C08   C07  C06   113.51  3.000
 OWA  O11   C08  O09   123.41  3.000
 OWA  O09   C08  C07   111.37  3.000
 OWA  O11   C08  C07   125.22  3.000
 OWA  H101  C10  H103  109.32  3.000
 OWA  H101  C10  H102  109.28  3.000
 OWA  H103  C10  H102  109.22  3.000
 OWA  H101  C10  O09   105.98  3.000
 OWA  H103  C10  O09   111.53  3.000
 OWA  H102  C10  O09   111.42  3.000
 OWA  H122  C12  H121  107.24  3.000
 OWA  H122  C12  C06   114.13  3.000
 OWA  H121  C12  C06   111.77  3.000
 OWA  H122  C12  C02   111.42  3.000
 OWA  H121  C12  C02   107.90  3.000
 OWA  C06   C12  C02   104.27  3.000
 OWA  C05   N03  C04   121.07  3.000
 OWA  C04   N03  C02   124.51  3.000
 OWA  C05   N03  C02   113.57  3.000
 OWA  C10   O09  C08   117.56  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
 OWA  CONST_01  C12   C02  N03  C05    0.00   0.0  0
 OWA  CONST_02  C12   C02  N03  C04  180.00   0.0  0
 OWA  CONST_03  O01   C02  N03  C05  180.00   0.0  0
 OWA  CONST_04  O01   C02  N03  C04    0.00   0.0  0
 OWA  Var_01    C06   C05  N03  C02   20.16  30.0  1
 OWA  Var_02    N03   C02  C12  C06  -14.74  30.0  1
 OWA  Var_03    H042  C04  N03  C02  -17.30  30.0  3
 OWA  Var_04    O11   C08  C07  C06    4.22  30.0  1
 OWA  Var_05    H102  C10  O09  C08  -61.26  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
 OWA  chir_01  C06  C07  C12  C05  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
 OWA  plan-1  C02  0.020
 OWA  plan-1  C04  0.020
 OWA  plan-1  C05  0.020
 OWA  plan-1  C12  0.020
 OWA  plan-1  N03  0.020
 OWA  plan-1  O01  0.020
 OWA  plan-2  C07  0.020
 OWA  plan-2  C08  0.020
 OWA  plan-2  O09  0.020
 OWA  plan-2  O11  0.020

