# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 06:26:36 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: (4R)-1-methyl-4-phenylpyrrolidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C[C@H](CC1=O)c2ccccc2
#
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
 RLG  RLG  (4R)-1-methyl-4-phenylpyrrolidin-2-one  ligand  26  13  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_RLG
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
 RLG  C13  C  CH3   0  -0.517   3.5166   1.3928  -0.4527
 RLG  C10  C  CR16  0  -0.329  -2.2280   0.3581   1.1743
 RLG  C11  C  CH2   0  -0.225   1.0458   1.1422  -0.0897
 RLG  C02  C  C     0   0.521   2.4280  -0.7266   0.1849
 RLG  C03  C  CH2   0  -0.560   1.0085  -1.2008   0.4101
 RLG  C04  C  CH1   0  -0.398   0.2165   0.0854   0.6562
 RLG  C05  C  CR6   0   0.188  -1.2318   0.0449   0.2547
 RLG  C06  C  CR16  0  -0.316  -1.6109  -0.3026  -1.0422
 RLG  C07  C  CR16  0  -0.238  -2.9486  -0.3383  -1.4064
 RLG  C08  C  CR16  0  -0.272  -3.9347  -0.0249  -0.4781
 RLG  C09  C  CR16  0  -0.237  -3.5700   0.3246   0.8140
 RLG  N12  N  NT    0  -0.452   2.3849   0.5962  -0.0617
 RLG  O01  O  O     0  -0.500   3.4328  -1.4203   0.1975
 RLG  H1   H  HCH3  0   0.244   3.6121   2.2653   0.1949
 RLG  H2   H  HCH3  0   0.254   4.4252   0.8013  -0.3765
 RLG  H3   H  HCH3  0   0.240   3.4133   1.7414  -1.4826
 RLG  H5   H  HCH2  0   0.241   0.7060   1.2842  -1.1219
 RLG  H6   H  HCH2  0   0.256   1.0107   2.1142   0.4056
 RLG  H7   H  HCH2  0   0.274   0.6767  -1.7197  -0.4944
 RLG  H8   H  HCH2  0   0.281   0.9479  -1.9107   1.2340
 RLG  H9   H  HCH1  0   0.280   0.2745   0.3154   1.7231
 RLG  H10  H  HCR6  0   0.250  -0.8549  -0.5512  -1.7786
 RLG  H11  H  HCR6  0   0.255  -3.2230  -0.6140  -2.4166
 RLG  H12  H  HCR6  0   0.255  -4.9789  -0.0553  -0.7615
 RLG  H13  H  HCR6  0   0.255  -4.3293   0.5706   1.5455
 RLG  H4   H  HCR6  0   0.251  -1.9528   0.6320   2.1861

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
 RLG  C13  N12  single    1.438  0.020  1.438
 RLG  C11  N12  single    1.446  0.020  1.446
 RLG  C11  C04  single    1.537  0.020  1.537
 RLG  N12  C02  single    1.346  0.020  1.346
 RLG  C02  O01  double    1.221  0.020  1.221
 RLG  C02  C03  single    1.514  0.020  1.514
 RLG  C04  C03  single    1.530  0.020  1.530
 RLG  C04  C05  single    1.503  0.020  1.503
 RLG  C06  C05  aromatic  1.395  0.020  1.395
 RLG  C06  C07  aromatic  1.387  0.020  1.387
 RLG  C05  C10  aromatic  1.391  0.020  1.391
 RLG  C07  C08  aromatic  1.390  0.020  1.390
 RLG  C10  C09  aromatic  1.390  0.020  1.390
 RLG  C08  C09  aromatic  1.387  0.020  1.387
 RLG  C13  H1   single    0.970  0.020  1.090
 RLG  C13  H2   single    0.970  0.020  1.090
 RLG  C13  H3   single    0.970  0.020  1.090
 RLG  C10  H4   single    0.930  0.020  1.080
 RLG  C11  H5   single    0.970  0.020  1.090
 RLG  C11  H6   single    0.970  0.020  1.090
 RLG  C03  H7   single    0.970  0.020  1.090
 RLG  C03  H8   single    0.970  0.020  1.090
 RLG  C04  H9   single    0.970  0.020  1.090
 RLG  C06  H10  single    0.930  0.020  1.080
 RLG  C07  H11  single    0.930  0.020  1.080
 RLG  C08  H12  single    0.930  0.020  1.080
 RLG  C09  H13  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
 RLG  H3   C13  H2   108.60  3.000
 RLG  H3   C13  H1   108.24  3.000
 RLG  H2   C13  H1   108.70  3.000
 RLG  H3   C13  N12  111.02  3.000
 RLG  H2   C13  N12  109.71  3.000
 RLG  H1   C13  N12  110.52  3.000
 RLG  H4   C10  C09  119.56  3.000
 RLG  H4   C10  C05  119.48  3.000
 RLG  C09  C10  C05  120.97  3.000
 RLG  H6   C11  H5   107.59  3.000
 RLG  H6   C11  N12  110.92  3.000
 RLG  H5   C11  N12  110.75  3.000
 RLG  H6   C11  C04  112.01  3.000
 RLG  H5   C11  C04  112.27  3.000
 RLG  N12  C11  C04  103.34  3.000
 RLG  O01  C02  N12  125.90  3.000
 RLG  O01  C02  C03  126.32  3.000
 RLG  N12  C02  C03  107.76  3.000
 RLG  H8   C03  H7   107.42  3.000
 RLG  H8   C03  C04  113.41  3.000
 RLG  H7   C03  C04  112.00  3.000
 RLG  H8   C03  C02  111.65  3.000
 RLG  H7   C03  C02  108.06  3.000
 RLG  C04  C03  C02  104.24  3.000
 RLG  H9   C04  C05  108.51  3.000
 RLG  H9   C04  C03  107.84  3.000
 RLG  C05  C04  C03  115.65  3.000
 RLG  H9   C04  C11  107.49  3.000
 RLG  C05  C04  C11  114.13  3.000
 RLG  C03  C04  C11  102.75  3.000
 RLG  C06  C05  C04  121.12  3.000
 RLG  C06  C05  C10  118.41  3.000
 RLG  C04  C05  C10  120.47  3.000
 RLG  H10  C06  C07  119.22  3.000
 RLG  H10  C06  C05  119.93  3.000
 RLG  C07  C06  C05  120.84  3.000
 RLG  H11  C07  C08  120.05  3.000
 RLG  H11  C07  C06  119.75  3.000
 RLG  C08  C07  C06  120.20  3.000
 RLG  H12  C08  C09  120.30  3.000
 RLG  H12  C08  C07  120.21  3.000
 RLG  C09  C08  C07  119.49  3.000
 RLG  H13  C09  C08  120.14  3.000
 RLG  H13  C09  C10  119.77  3.000
 RLG  C08  C09  C10  120.08  3.000
 RLG  C02  N12  C11  113.84  3.000
 RLG  C02  N12  C13  124.67  3.000
 RLG  C11  N12  C13  120.94  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
 RLG  CONST_01  C07  C06  C05  C10    0.00   0.0  0
 RLG  CONST_02  C07  C08  C09  C10    0.00   0.0  0
 RLG  CONST_03  C08  C07  C06  C05    0.00   0.0  0
 RLG  CONST_04  C08  C09  C10  C05    0.00   0.0  0
 RLG  CONST_05  C09  C10  C05  C06    0.00   0.0  0
 RLG  CONST_06  C09  C08  C07  C06    0.00   0.0  0
 RLG  CONST_07  C07  C06  C05  C04  180.00   0.0  0
 RLG  CONST_08  C09  C10  C05  C04  180.00   0.0  0
 RLG  CONST_09  C03  C02  N12  C11    0.00   0.0  0
 RLG  CONST_10  C03  C02  N12  C13  180.00   0.0  0
 RLG  CONST_11  O01  C02  N12  C11  180.00   0.0  0
 RLG  CONST_12  H10  C06  C05  C10  180.00   0.0  0
 RLG  CONST_13  H12  C08  C09  C10  180.00   0.0  0
 RLG  CONST_14  H4   C10  C05  C04    0.00   0.0  0
 RLG  CONST_15  H11  C07  C06  C05  180.00   0.0  0
 RLG  CONST_16  H13  C09  C10  C05  180.00   0.0  0
 RLG  CONST_17  O01  C02  N12  C13    0.00   0.0  0
 RLG  Var_01    C04  C11  N12  C02   19.19  30.0  1
 RLG  Var_02    N12  C02  C03  C04  -15.86  30.0  1
 RLG  Var_03    H1   C13  N12  C11   60.99  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
 RLG  chir_01  C04  C11  C03  C05  positiv

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
 RLG  plan-1  C10  0.020
 RLG  plan-1  C04  0.020
 RLG  plan-1  C05  0.020
 RLG  plan-1  C06  0.020
 RLG  plan-1  C07  0.020
 RLG  plan-1  C08  0.020
 RLG  plan-1  C09  0.020
 RLG  plan-1  H10  0.020
 RLG  plan-1  H11  0.020
 RLG  plan-1  H12  0.020
 RLG  plan-1  H13  0.020
 RLG  plan-1  H4   0.020
 RLG  plan-2  C13  0.020
 RLG  plan-2  C11  0.020
 RLG  plan-2  C02  0.020
 RLG  plan-2  C03  0.020
 RLG  plan-2  N12  0.020
 RLG  plan-2  O01  0.020

