# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 22:41:40 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 5-oxo-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CCC(=O)N1
#
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
 5HP  5HP  '5-oxo-L-proline          '  L-peptide  15  9  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_5HP
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
 5HP  N    N  NH1    0  -0.623   0.7480   0.3800  -0.6214
 5HP  CA   C  CH1    0  -0.163  -0.2362   0.5159   0.4324
 5HP  C    C  C      0   0.409   0.2554   0.0486   1.8113
 5HP  O    O  O      0  -0.601   1.4667  -0.2045   1.9356
 5HP  CB   C  CH2    0  -0.464  -1.4122  -0.2983  -0.1256
 5HP  CG   C  CH2    0  -0.589  -1.2300  -0.2019  -1.6382
 5HP  CD   C  C      0   0.510   0.2640  -0.0022  -1.8105
 5HP  OD   O  O      0  -0.510   0.9052  -0.1486  -2.8421
 5HP  OXT  O  OC    -1  -0.611  -0.6284  -0.0076   2.6872
 5HP  H    H  HNH1   0   0.383   1.7207   0.5963  -0.4716
 5HP  HA   H  HCH1   0   0.242  -0.5365   1.5690   0.5277
 5HP  HB1  H  HCH2   0   0.239  -1.3282  -1.3404   0.1906
 5HP  HB2  H  HCH2   0   0.245  -2.3724   0.0764   0.2209
 5HP  HG1  H  HCH2   0   0.266  -1.5783  -1.0759  -2.1883
 5HP  HG2  H  HCH2   0   0.266  -1.7425   0.6711  -2.0542

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
 5HP  N   CA   single  1.458  0.019  1.458
 5HP  N   CD   single  1.339  0.020  1.339
 5HP  N   H    single  0.860  0.020  0.860
 5HP  CA  C    single  1.525  0.021  1.525
 5HP  CA  CB   single  1.530  0.020  1.530
 5HP  CA  HA   single  0.970  0.020  0.970
 5HP  C   O    deloc   1.231  0.020  1.231
 5HP  C   OXT  deloc   1.246  0.020  1.246
 5HP  CB  CG   single  1.527  0.020  1.527
 5HP  CB  HB1  single  0.970  0.020  1.090
 5HP  CB  HB2  single  0.970  0.020  1.090
 5HP  CG  CD   single  1.517  0.020  1.517
 5HP  CG  HG1  single  0.970  0.020  1.090
 5HP  CG  HG2  single  0.970  0.020  1.090
 5HP  CD  OD   double  1.223  0.020  1.223

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
 5HP  H    N   CD   122.82  3.000
 5HP  H    N   CA   114.00  3.000
 5HP  CD   N   CA   115.29  3.000
 5HP  HA   CA  CB   109.00  3.000
 5HP  HA   CA  C    109.00  3.000
 5HP  CB   CA  C    110.10  1.900
 5HP  HA   CA  N    110.00  3.000
 5HP  CB   CA  N    110.50  1.700
 5HP  C    CA  N    111.00  2.800
 5HP  OXT  C   O    127.70  3.000
 5HP  OXT  C   CA   114.70  3.000
 5HP  O    C   CA   120.80  1.700
 5HP  HB2  CB  HB1  107.73  3.000
 5HP  HB2  CB  CG   113.54  3.000
 5HP  HB1  CB  CG   109.75  3.000
 5HP  HB2  CB  CA   112.20  3.000
 5HP  HB1  CB  CA   109.98  3.000
 5HP  CG   CB  CA   103.60  3.000
 5HP  HG2  CG  HG1  107.35  3.000
 5HP  HG2  CG  CD   108.24  3.000
 5HP  HG1  CG  CD   111.28  3.000
 5HP  HG2  CG  CB   111.78  3.000
 5HP  HG1  CG  CB   114.29  3.000
 5HP  CD   CG  CB   103.79  3.000
 5HP  OD   CD  CG   126.59  3.000
 5HP  OD   CD  N    126.39  3.000
 5HP  CG   CD  N    107.01  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
 5HP  CONST_01  CG  CD  N   CA    0.00   0.0  0
 5HP  CONST_02  OD  CD  N   CA  180.00   0.0  0
 5HP  CONST_03  H   N   CD  CG  180.00   0.0  0
 5HP  Var_01    CB  CG  CD  N   -16.98  30.0  1
 5HP  Var_02    CD  CG  CB  CA   27.28  30.0  1

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
 5HP  chir_01  CA  N  C  CB  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
 5HP  plan-1  N    0.020
 5HP  plan-1  CA   0.020
 5HP  plan-1  CG   0.020
 5HP  plan-1  CD   0.020
 5HP  plan-1  OD   0.020
 5HP  plan-1  H    0.020
 5HP  plan-2  CA   0.020
 5HP  plan-2  C    0.020
 5HP  plan-2  O    0.020
 5HP  plan-2  OXT  0.020

