# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 01:08:20 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 1-methylpyrrolidine-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)CCC1=O
#
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
 LCY  LCY  1-methylpyrrolidine-2,5-dione  ligand  15  8  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LCY
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
 LCY  C1   C  CH2   0  -0.590   0.7798  -1.6102  -0.0370
 LCY  C2   C  CH2   0  -0.588  -0.7410  -1.6023   0.0346
 LCY  C3   C  CR5   0   0.557  -1.1192  -0.1445   0.0550
 LCY  O2   O  O     0  -0.438  -2.2275   0.3304   0.1199
 LCY  N1   N  NR5   0  -0.516   0.0323   0.6060  -0.0173
 LCY  C4   C  CR5   0   0.553   1.1785  -0.1569  -0.0692
 LCY  O1   O  O     0  -0.436   2.2971   0.2936  -0.1281
 LCY  C5   C  CH3   0  -0.533   0.0167   2.0514  -0.0226
 LCY  H1   H  HCH2  0   0.301   1.2456  -2.0878   0.8255
 LCY  H1A  H  HCH2  0   0.301   1.1645  -2.1071  -0.9279
 LCY  H2   H  HCH2  0   0.301  -1.2120  -2.0807  -0.8247
 LCY  H2A  H  HCH2  0   0.300  -1.1305  -2.0879   0.9296
 LCY  H5   H  HCH3  0   0.262  -0.3163   2.4374   0.9394
 LCY  H5A  H  HCH3  0   0.264   1.0210   2.4136  -0.2187
 LCY  H5B  H  HCH3  0   0.262  -0.6483   2.4177  -0.8018

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
 LCY  C1  C2   single  1.523  0.020  1.523
 LCY  C1  C4   single  1.507  0.020  1.507
 LCY  C2  C3   single  1.506  0.020  1.506
 LCY  C3  O2   double  1.208  0.020  1.208
 LCY  C3  N1   single  1.376  0.020  1.376
 LCY  N1  C4   single  1.378  0.020  1.378
 LCY  N1  C5   single  1.445  0.020  1.445
 LCY  C4  O1   double  1.207  0.020  1.207
 LCY  C1  H1   single  0.970  0.020  1.090
 LCY  C1  H1A  single  0.970  0.020  1.090
 LCY  C2  H2   single  0.970  0.020  1.090
 LCY  C2  H2A  single  0.970  0.020  1.090
 LCY  C5  H5   single  0.970  0.020  1.090
 LCY  C5  H5A  single  0.970  0.020  1.090
 LCY  C5  H5B  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
 LCY  H1A  C1  H1   107.22  3.000
 LCY  H1A  C1  C4   109.19  3.000
 LCY  H1   C1  C4   109.04  3.000
 LCY  H1A  C1  C2   113.15  3.000
 LCY  H1   C1  C2   113.07  3.000
 LCY  C4   C1  C2   105.09  3.000
 LCY  H2A  C2  H2   107.29  3.000
 LCY  H2A  C2  C3   109.29  3.000
 LCY  H2   C2  C3   109.08  3.000
 LCY  H2A  C2  C1   113.15  3.000
 LCY  H2   C2  C1   113.09  3.000
 LCY  C3   C2  C1   104.86  3.000
 LCY  N1   C3  O2   123.80  3.000
 LCY  N1   C3  C2   108.48  3.000
 LCY  O2   C3  C2   127.72  3.000
 LCY  C5   N1  C4   124.23  3.000
 LCY  C5   N1  C3   122.44  3.000
 LCY  C4   N1  C3   113.33  3.000
 LCY  O1   C4  N1   124.47  3.000
 LCY  O1   C4  C1   127.29  3.000
 LCY  N1   C4  C1   108.24  3.000
 LCY  H5B  C5  H5A  108.90  3.000
 LCY  H5B  C5  H5   109.05  3.000
 LCY  H5A  C5  H5   108.92  3.000
 LCY  H5B  C5  N1   110.24  3.000
 LCY  H5A  C5  N1   108.92  3.000
 LCY  H5   C5  N1   110.77  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
 LCY  CONST_01  C4  N1  C3  C2    0.00   0.0  0
 LCY  CONST_02  C5  N1  C3  C2  180.00   0.0  0
 LCY  CONST_03  C4  N1  C3  O2  180.00   0.0  0
 LCY  CONST_04  C5  N1  C3  O2    0.00   0.0  0
 LCY  Var_01    N1  C3  C2  C1    0.85  30.0  1
 LCY  Var_02    N1  C4  C1  C2    0.22  30.0  1
 LCY  Var_03    C4  C1  C2  C3   -0.63  30.0  1
 LCY  Var_04    H5  C5  N1  C3   67.72  30.0  3

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
 LCY  plan-1  C1  0.020
 LCY  plan-1  N1  0.020
 LCY  plan-1  C4  0.020
 LCY  plan-1  O1  0.020
 LCY  plan-2  C2  0.020
 LCY  plan-2  C3  0.020
 LCY  plan-2  O2  0.020
 LCY  plan-2  N1  0.020
 LCY  plan-2  C4  0.020
 LCY  plan-2  C5  0.020

