# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 23:05:30 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: pyrrolidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CCCN1
#
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
 BAQ  BAQ  'pyrrolidin-2-one         '  ligand  13  6  .  2021-08-06  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BAQ
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
 BAQ  OAA  O  O     0  -0.500  -2.0366  -0.0650  -0.0680
 BAQ  CAF  C  C     0   0.514  -0.8164  -0.0408  -0.0285
 BAQ  CAD  C  CH2   0  -0.586   0.1081  -1.2281   0.1615
 BAQ  CAB  C  CH2   0  -0.478   1.4860  -0.6905  -0.2157
 BAQ  CAC  C  CH2   0  -0.256   1.3735   0.8141   0.0533
 BAQ  NAE  N  NH1   0  -0.621  -0.0430   1.0541  -0.1252
 BAQ  H1   H  HCH2  0   0.271   0.0610  -1.5269   1.2130
 BAQ  H2   H  HCH2  0   0.271  -0.2165  -2.0820  -0.4322
 BAQ  H3   H  HCH2  0   0.254   2.2989  -1.1472   0.3450
 BAQ  H4   H  HCH2  0   0.249   1.6750  -0.8609  -1.2763
 BAQ  H5   H  HCH2  0   0.235   1.6915   1.0691   1.0684
 BAQ  H6   H  HCH2  0   0.250   1.9646   1.4094  -0.6419
 BAQ  H7   H  HNH1  0   0.396  -0.4355   1.9828  -0.1417

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
 BAQ  CAD  CAB  single  1.527  0.020  1.527
 BAQ  CAD  CAF  single  1.517  0.020  1.517
 BAQ  CAB  CAC  single  1.533  0.020  1.533
 BAQ  CAC  NAE  single  1.448  0.020  1.448
 BAQ  CAF  OAA  double  1.221  0.020  1.221
 BAQ  CAF  NAE  single  1.344  0.020  1.344
 BAQ  CAD  H1   single  0.970  0.020  1.090
 BAQ  CAD  H2   single  0.970  0.020  1.090
 BAQ  CAB  H3   single  0.970  0.020  1.090
 BAQ  CAB  H4   single  0.970  0.020  1.090
 BAQ  CAC  H5   single  0.970  0.020  1.090
 BAQ  CAC  H6   single  0.970  0.020  1.090
 BAQ  NAE  H7   single  0.860  0.020  1.020

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
 BAQ  NAE  CAF  CAD  107.22  3.000
 BAQ  NAE  CAF  OAA  126.07  3.000
 BAQ  CAD  CAF  OAA  126.70  3.000
 BAQ  H2   CAD  H1   107.27  3.000
 BAQ  H2   CAD  CAB  114.23  3.000
 BAQ  H1   CAD  CAB  111.87  3.000
 BAQ  H2   CAD  CAF  111.33  3.000
 BAQ  H1   CAD  CAF  107.94  3.000
 BAQ  CAB  CAD  CAF  104.09  3.000
 BAQ  H4   CAB  H3   107.83  3.000
 BAQ  H4   CAB  CAC  109.68  3.000
 BAQ  H3   CAB  CAC  112.12  3.000
 BAQ  H4   CAB  CAD  109.98  3.000
 BAQ  H3   CAB  CAD  113.53  3.000
 BAQ  CAC  CAB  CAD  103.66  3.000
 BAQ  H6   CAC  H5   107.88  3.000
 BAQ  H6   CAC  NAE  111.19  3.000
 BAQ  H5   CAC  NAE  111.11  3.000
 BAQ  H6   CAC  CAB  112.62  3.000
 BAQ  H5   CAC  CAB  111.74  3.000
 BAQ  NAE  CAC  CAB  102.29  3.000
 BAQ  H7   NAE  CAC  122.37  3.000
 BAQ  H7   NAE  CAF  121.84  3.000
 BAQ  CAC  NAE  CAF  114.78  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
 BAQ  CONST_01  CAC  NAE  CAF  CAD    0.00   0.0  0
 BAQ  CONST_02  CAC  NAE  CAF  OAA  180.00   0.0  0
 BAQ  CONST_03  H7   NAE  CAF  CAD  180.00   0.0  0
 BAQ  Var_01    CAC  CAB  CAD  CAF   25.76  30.0  1
 BAQ  Var_02    NAE  CAC  CAB  CAD  -27.17  30.0  1
 BAQ  Var_03    NAE  CAF  CAD  CAB  -14.66  30.0  1

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
 BAQ  plan-1  OAA  0.020
 BAQ  plan-1  CAF  0.020
 BAQ  plan-1  CAD  0.020
 BAQ  plan-1  CAC  0.020
 BAQ  plan-1  NAE  0.020
 BAQ  plan-1  H7   0.020

