# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 22:26:23 2022
#   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
 PCA  PCA  '5-oxo-L-proline          '  L-peptide  15  9  .  2010-12-14  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PCA
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
 PCA  N    N  NH1    0  -0.599  38.6874  57.7792  68.0159
 PCA  CA   C  CH1    0  -0.205  38.4569  58.9100  67.1424
 PCA  CB   C  CH2    0  -0.462  37.3719  59.6735  67.9229
 PCA  CG   C  CH2    0  -0.585  37.6997  59.3562  69.3782
 PCA  CD   C  C      0   0.504  38.4098  58.0175  69.3102
 PCA  OE   O  O      0  -0.496  38.6835  57.2922  70.2534
 PCA  C    C  C      0   0.403  39.7108  59.7897  66.9084
 PCA  O    O  O      0  -0.591  40.7127  59.5622  67.6083
 PCA  OXT  O  OC    -1  -0.610  39.5709  60.6688  66.0354
 PCA  H    H  HNH1   0   0.381  39.3244  57.0403  67.7597
 PCA  HA   H  HCH1   0   0.243  38.0756  58.5717  66.1760
 PCA  HB2  H  HCH2   0   0.245  37.3714  60.7375  67.6953
 PCA  HB3  H  HCH2   0   0.244  36.3857  59.2806  67.6690
 PCA  HG2  H  HCH2   0   0.265  38.3893  60.0857  69.8122
 PCA  HG3  H  HCH2   0   0.263  36.8289  59.3089  70.0317

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
 PCA  N   CA   single  1.458  0.019  1.458
 PCA  N   CD   single  1.345  0.020  1.345
 PCA  N   H    single  0.860  0.020  0.860
 PCA  CA  CB   single  1.530  0.020  1.530
 PCA  CA  C    single  1.525  0.021  1.525
 PCA  CA  HA   single  0.970  0.020  0.970
 PCA  CB  CG   single  1.525  0.020  1.525
 PCA  CB  HB2  single  0.970  0.020  1.090
 PCA  CB  HB3  single  0.970  0.020  1.090
 PCA  CG  CD   single  1.517  0.020  1.517
 PCA  CG  HG2  single  0.970  0.020  1.090
 PCA  CG  HG3  single  0.970  0.020  1.090
 PCA  CD  OE   double  1.221  0.020  1.221
 PCA  C   O    deloc   1.231  0.020  1.231
 PCA  C   OXT  deloc   1.247  0.020  1.247

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
 PCA  H    N   CD   120.30  3.000
 PCA  H    N   CA   114.00  3.000
 PCA  CD   N   CA   114.17  3.000
 PCA  HA   CA  C    109.00  3.000
 PCA  HA   CA  CB   109.00  3.000
 PCA  C    CA  CB   110.10  1.900
 PCA  HA   CA  N    110.00  3.000
 PCA  C    CA  N    111.00  2.800
 PCA  CB   CA  N    110.50  1.700
 PCA  HB3  CB  HB2  107.63  3.000
 PCA  HB3  CB  CG   109.95  3.000
 PCA  HB2  CB  CG   113.77  3.000
 PCA  HB3  CB  CA   109.90  3.000
 PCA  HB2  CB  CA   112.29  3.000
 PCA  CG   CB  CA   103.25  3.000
 PCA  HG3  CG  HG2  107.15  3.000
 PCA  HG3  CG  CD   111.26  3.000
 PCA  HG2  CG  CD   108.14  3.000
 PCA  HG3  CG  CB   114.17  3.000
 PCA  HG2  CG  CB   112.05  3.000
 PCA  CD   CG  CB   103.97  3.000
 PCA  OE   CD  CG   126.48  3.000
 PCA  OE   CD  N    126.29  3.000
 PCA  CG   CD  N    107.23  3.000
 PCA  OXT  C   O    127.86  3.000
 PCA  OXT  C   CA   114.54  3.000
 PCA  O    C   CA   120.80  1.700

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
 PCA  CONST_01  CG  CD  N   CA    0.00   0.0  0
 PCA  CONST_02  OE  CD  N   CA  180.00   0.0  0
 PCA  CONST_03  H   N   CD  CG  180.00   0.0  0
 PCA  Var_01    CB  CG  CD  N    11.43  30.0  1
 PCA  Var_02    CD  CG  CB  CA  -26.44  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
 PCA  chir_01  CA  N  CB  C  negativ

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
 PCA  plan-1  N    0.020
 PCA  plan-1  CA   0.020
 PCA  plan-1  CG   0.020
 PCA  plan-1  CD   0.020
 PCA  plan-1  OE   0.020
 PCA  plan-1  H    0.020
 PCA  plan-2  CA   0.020
 PCA  plan-2  C    0.020
 PCA  plan-2  O    0.020
 PCA  plan-2  OXT  0.020

