# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 01:09:05 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: pyrazolidine-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)N1CCCN1
#
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
 ZPO  ZPO  'pyrazolidine-1-carboxylic acid'  peptide  15  8  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZPO
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
 ZPO  N    N  NH1    0  -0.439  -0.7390  -1.1387   0.2961
 ZPO  CB   C  CH2    0  -0.247  -0.8442   1.2333   0.1475
 ZPO  CG   C  CH2    0  -0.503  -2.2616   0.6555   0.1075
 ZPO  O    O  O      0  -0.659   1.8586   1.1960  -0.2250
 ZPO  CD   C  CH2    0  -0.312  -2.0014  -0.7842  -0.3371
 ZPO  NA   N  NT     0  -0.388   0.0015   0.0538   0.2672
 ZPO  H    H  HNH1   0   0.338  -0.9370  -1.3621   1.2682
 ZPO  HB3  H  HCH2   0   0.210  -0.6202   1.7864  -0.7685
 ZPO  HB2  H  HCH2   0   0.211  -0.7159   1.9288   0.9819
 ZPO  HG2  H  HCH2   0   0.230  -2.7179   0.6640   1.0998
 ZPO  HG3  H  HCH2   0   0.238  -2.9186   1.2048  -0.5668
 ZPO  HD2  H  HCH2   0   0.223  -1.8916  -0.8374  -1.4241
 ZPO  HD3  H  HCH2   0   0.237  -2.7827  -1.4844  -0.0409
 ZPO  OXT  O  OC    -1  -0.646   1.9499  -1.0385  -0.1146
 ZPO  C    C  C      0   0.507   1.3616   0.0587  -0.0570

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
 ZPO  N   CD   single  1.473  0.014  1.473
 ZPO  N   NA   single  1.404  0.020  1.404
 ZPO  CD  CG   single  1.529  0.020  1.529
 ZPO  O   C    deloc   1.231  0.020  1.231
 ZPO  NA  C    single  1.398  0.020  1.398
 ZPO  NA  CB   single  1.456  0.020  1.456
 ZPO  CG  CB   single  1.531  0.020  1.531
 ZPO  N   H    single  0.860  0.020  1.020
 ZPO  CB  HB3  single  0.970  0.020  1.090
 ZPO  CB  HB2  single  0.970  0.020  1.090
 ZPO  CG  HG2  single  0.970  0.020  1.090
 ZPO  CG  HG3  single  0.970  0.020  1.090
 ZPO  CD  HD2  single  0.970  0.020  1.090
 ZPO  CD  HD3  single  0.970  0.020  1.090
 ZPO  C   OXT  deloc   1.246  0.020  1.246

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
 ZPO  H    N   NA   108.00  3.000
 ZPO  H    N   CD   107.48  3.000
 ZPO  NA   N   CD   103.98  3.000
 ZPO  HB2  CB  HB3  107.07  3.000
 ZPO  HB2  CB  NA   112.59  3.000
 ZPO  HB3  CB  NA   111.08  3.000
 ZPO  HB2  CB  CG   111.62  3.000
 ZPO  HB3  CB  CG   111.02  3.000
 ZPO  NA   CB  CG   103.54  3.000
 ZPO  HG3  CG  HG2  107.83  3.000
 ZPO  HG3  CG  CD   113.40  3.000
 ZPO  HG2  CG  CD   110.03  3.000
 ZPO  HG3  CG  CB   112.58  3.000
 ZPO  HG2  CG  CB   111.11  3.000
 ZPO  CD   CG  CB   101.85  3.000
 ZPO  HD3  CD  HD2  108.10  3.000
 ZPO  HD3  CD  CG   113.82  3.000
 ZPO  HD2  CD  CG   110.60  3.000
 ZPO  HD3  CD  N    110.30  3.000
 ZPO  HD2  CD  N    109.47  3.000
 ZPO  CG   CD  N    103.20  1.500
 ZPO  C    NA  CB   122.89  3.000
 ZPO  CB   NA  N    112.54  3.000
 ZPO  C    NA  N    121.38  3.000
 ZPO  OXT  C   NA   117.83  3.000
 ZPO  OXT  C   O    127.29  3.000
 ZPO  NA   C   O    114.85  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
 ZPO  Var_01  CB  CG  CD  N    35.28  30.0  1
 ZPO  Var_02  CD  N   NA  CB   22.34  30.0  1
 ZPO  Var_03  NA  N   CD  CG  -35.54  30.0  1
 ZPO  Var_04  NA  CB  CG  CD  -21.45  30.0  1
 ZPO  Var_05  O   C   NA  N   170.69  30.0  2

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
 ZPO  plan-1  O    0.020
 ZPO  plan-1  NA   0.020
 ZPO  plan-1  OXT  0.020
 ZPO  plan-1  C    0.020

