# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 22:47:38 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: 1-methylpyrrolidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCCC1=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
 MB3  MB3  '1-methylpyrrolidin-2-one '  ligand  16  7  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MB3
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
 MB3  CAA   C  CH3   0  -0.516   1.7999   1.0757   0.0502
 MB3  OAB   O  O     0  -0.506   1.0334  -1.7007  -0.0635
 MB3  CAC   C  CH2   0  -0.479  -1.8439   0.3977   0.2833
 MB3  CAD   C  CH2   0  -0.580  -1.2952  -0.9571  -0.1513
 MB3  CAE   C  CH2   0  -0.255  -0.6953   1.3598  -0.0233
 MB3  CAF   C  C     0   0.527   0.2069  -0.8010  -0.0371
 MB3  NAG   N  NT    0  -0.449   0.4768   0.5136   0.0719
 MB3  HAA   H  HCH3  0   0.242   1.9088   1.8187   0.8411
 MB3  HAAA  H  HCH3  0   0.252   2.5365   0.2921   0.2069
 MB3  HAAB  H  HCH3  0   0.238   2.0074   1.5632  -0.9055
 MB3  HAC   H  HCH2  0   0.254  -2.7623   0.6793  -0.2277
 MB3  HACA  H  HCH2  0   0.249  -2.0456   0.3947   1.3551
 MB3  HAD   H  HCH2  0   0.271  -1.6537  -1.7971   0.4425
 MB3  HADA  H  HCH2  0   0.269  -1.5318  -1.1742  -1.1971
 MB3  HAE   H  HCH2  0   0.236  -0.7775   1.7930  -1.0262
 MB3  HAEA  H  HCH2  0   0.247  -0.6339   2.1837   0.6896

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
 MB3  CAA  NAG   single  1.438  0.020  1.438
 MB3  CAA  HAA   single  0.970  0.020  1.090
 MB3  CAA  HAAA  single  0.970  0.020  1.090
 MB3  CAA  HAAB  single  0.970  0.020  1.090
 MB3  CAF  OAB   double  1.222  0.020  1.222
 MB3  CAE  CAC   single  1.529  0.020  1.529
 MB3  CAC  CAD   single  1.525  0.020  1.525
 MB3  CAC  HAC   single  0.970  0.020  1.090
 MB3  CAC  HACA  single  0.970  0.020  1.090
 MB3  CAF  CAD   single  1.515  0.020  1.515
 MB3  CAD  HAD   single  0.970  0.020  1.090
 MB3  CAD  HADA  single  0.970  0.020  1.090
 MB3  NAG  CAE   single  1.449  0.020  1.449
 MB3  CAE  HAE   single  0.970  0.020  1.090
 MB3  CAE  HAEA  single  0.970  0.020  1.090
 MB3  NAG  CAF   single  1.346  0.020  1.346

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
 MB3  HAAB  CAA  HAAA  108.61  3.000
 MB3  HAAB  CAA  HAA   108.15  3.000
 MB3  HAAA  CAA  HAA   108.60  3.000
 MB3  HAAB  CAA  NAG   111.24  3.000
 MB3  HAAA  CAA  NAG   109.85  3.000
 MB3  HAA   CAA  NAG   110.32  3.000
 MB3  HACA  CAC  HAC   107.82  3.000
 MB3  HACA  CAC  CAE   109.73  3.000
 MB3  HAC   CAC  CAE   112.15  3.000
 MB3  HACA  CAC  CAD   110.13  3.000
 MB3  HAC   CAC  CAD   113.56  3.000
 MB3  CAE   CAC  CAD   103.39  3.000
 MB3  HADA  CAD  HAD   107.27  3.000
 MB3  HADA  CAD  CAF   107.88  3.000
 MB3  HAD   CAD  CAF   111.39  3.000
 MB3  HADA  CAD  CAC   111.77  3.000
 MB3  HAD   CAD  CAC   114.29  3.000
 MB3  CAF   CAD  CAC   104.11  3.000
 MB3  HAEA  CAE  HAE   107.68  3.000
 MB3  HAEA  CAE  NAG   110.64  3.000
 MB3  HAE   CAE  NAG   110.60  3.000
 MB3  HAEA  CAE  CAC   112.73  3.000
 MB3  HAE   CAE  CAC   112.08  3.000
 MB3  NAG   CAE  CAC   103.12  3.000
 MB3  NAG   CAF  CAD   107.79  3.000
 MB3  NAG   CAF  OAB   125.80  3.000
 MB3  CAD   CAF  OAB   126.39  3.000
 MB3  CAF   NAG  CAE   113.75  3.000
 MB3  CAF   NAG  CAA   124.41  3.000
 MB3  CAE   NAG  CAA   121.01  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
 MB3  CONST_01  CAE  NAG  CAF  CAD    0.00   0.0  0
 MB3  CONST_02  CAD  CAF  NAG  CAA  180.00   0.0  0
 MB3  CONST_03  CAE  NAG  CAF  OAB  180.00   0.0  0
 MB3  CONST_04  OAB  CAF  NAG  CAA    0.00   0.0  0
 MB3  Var_01    CAF  NAG  CAE  CAC   19.55  30.0  1
 MB3  Var_02    NAG  CAF  CAD  CAC  -14.79  30.0  1
 MB3  Var_03    NAG  CAE  CAC  CAD  -27.04  30.0  1
 MB3  Var_04    CAF  CAD  CAC  CAE   25.57  30.0  1
 MB3  Var_05    HAA  CAA  NAG  CAE   56.09  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
 MB3  plan-1  CAA  0.020
 MB3  plan-1  OAB  0.020
 MB3  plan-1  CAD  0.020
 MB3  plan-1  CAE  0.020
 MB3  plan-1  CAF  0.020
 MB3  plan-1  NAG  0.020

