# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 05:31:30 2022
#   Inital geometry file: a 40 line input string
#   Ligand name: (4R)-1,3-thiazolidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CSCN1
#
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
 PRS  PRS  '(4R)-1,3-thiazolidine-4-carboxylic acid'  L-peptide  14  8  .  2012-08-28  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PRS
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
 PRS  N    N  NH1    0  -0.594  -31.3535  45.3021  -14.8136
 PRS  CD   C  CH2    0  -0.375  -30.6241  44.1113  -15.1667
 PRS  CA   C  CH1    0  -0.195  -31.4802  46.1440  -15.9885
 PRS  CB   C  CH2    0  -0.530  -32.1297  45.2372  -17.0266
 PRS  SG   S  S2     0  -0.077  -31.3153  43.6176  -16.7952
 PRS  C    C  C      0   0.407  -32.2812  47.4408  -15.7399
 PRS  O    O  O      0  -0.592  -32.5351  47.7422  -14.5610
 PRS  OXT  O  OC    -1  -0.607  -32.5736  48.0810  -16.7691
 PRS  H    H  HNH1   0   0.352  -30.9038  45.7975  -14.0544
 PRS  HD3  H  HCH2   0   0.229  -29.5423  44.2530  -15.2802
 PRS  HD2  H  HCH2   0   0.255  -30.7911  43.3133  -14.4418
 PRS  HA   H  HCH1   0   0.211  -30.4931  46.4448  -16.3852
 PRS  HB2  H  HCH2   0   0.255  -33.2023  45.1397  -16.8553
 PRS  HB3  H  HCH2   0   0.261  -31.9627  45.5861  -18.0424

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
 PRS  N   CD   single  1.473  0.014  1.473
 PRS  N   CA   single  1.466  0.015  1.466
 PRS  N   H    single  0.860  0.020  1.020
 PRS  CD  SG   single  1.837  0.020  1.837
 PRS  CD  HD3  single  0.970  0.020  1.090
 PRS  CD  HD2  single  0.970  0.020  1.090
 PRS  CA  CB   single  1.530  0.020  1.530
 PRS  CA  C    single  1.525  0.021  1.525
 PRS  CA  HA   single  0.970  0.020  0.970
 PRS  CB  SG   single  1.828  0.020  1.828
 PRS  CB  HB2  single  0.970  0.020  1.090
 PRS  CB  HB3  single  0.970  0.020  1.090
 PRS  C   O    deloc   1.231  0.020  1.231
 PRS  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
 PRS  H    N   CA   111.24  3.000
 PRS  H    N   CD   111.32  3.000
 PRS  CA   N   CD   108.99  3.000
 PRS  HD2  CD  HD3  108.32  3.000
 PRS  HD2  CD  SG   109.57  3.000
 PRS  HD3  CD  SG   108.30  3.000
 PRS  HD2  CD  N    111.37  3.000
 PRS  HD3  CD  N    114.70  3.000
 PRS  SG   CD  N    104.42  3.000
 PRS  HA   CA  C    109.00  3.000
 PRS  HA   CA  CB   109.00  3.000
 PRS  C    CA  CB   110.10  1.900
 PRS  HA   CA  N    110.00  3.000
 PRS  C    CA  N    112.10  2.500
 PRS  CB   CA  N    103.00  1.100
 PRS  HB3  CB  HB2  109.06  3.000
 PRS  HB3  CB  SG   109.53  3.000
 PRS  HB2  CB  SG   109.83  3.000
 PRS  HB3  CB  CA   112.35  3.000
 PRS  HB2  CB  CA   111.44  3.000
 PRS  SG   CB  CA   104.55  3.000
 PRS  CB   SG  CD    92.39  3.000
 PRS  OXT  C   O    127.62  3.000
 PRS  OXT  C   CA   114.83  3.000
 PRS  O    C   CA   119.00  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
 PRS  Var_01  CA  CB  SG  CD   14.82  30.0  1
 PRS  Var_02  SG  CD  N   CA  -42.43  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
 PRS  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
 PRS  plan-1  CA   0.020
 PRS  plan-1  C    0.020
 PRS  plan-1  O    0.020
 PRS  plan-1  OXT  0.020

