# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 17:33:33 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: (2S)-azetidine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CCN1
#
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
 02A  02A  '(2S)-azetidine-2-carboxylic acid'  L-peptide  14  7  .  2022-03-07  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_02A
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
 02A  N25   N  N     0  -0.598   1.2539   0.8898  -0.3845
 02A  C28   C  C     0  -0.174   0.2634  -0.1686  -0.5262
 02A  C29   C  C     0   0.527  -1.1285   0.1964  -0.0938
 02A  O30   O  O     0  -0.439  -1.4944   1.2994   0.2209
 02A  C27   C  C     0  -0.496   1.0888  -1.0531   0.4330
 02A  C26   C  C     0  -0.273   2.2352  -0.0719   0.1435
 02A  H28   H  H     0   0.269   0.2122  -0.6183  -1.5263
 02A  H271  H  H     0   0.252   0.7390  -1.0114   1.4639
 02A  H272  H  H     0   0.256   1.2287  -2.0906   0.1412
 02A  H261  H  H     0   0.220   2.9300  -0.4620  -0.6060
 02A  H262  H  H     0   0.223   2.8118   0.2872   0.9985
 02A  H2    H  H     0   0.349   1.5145   1.3480  -1.2476
 02A  OXT   O  OH1   0  -0.597  -1.9194  -0.8725  -0.0910
 02A  HXT   H  HOH1  0   0.481  -2.8097  -0.6289   0.2035

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
 02A  N25  C28   single  1.456  0.020  1.456
 02A  N25  C26   single  1.472  0.020  1.472
 02A  C28  C29   single  1.503  0.020  1.503
 02A  C28  C27   single  1.544  0.020  1.544
 02A  C28  H28   single  0.970  0.020  1.090
 02A  C29  O30   double  1.204  0.020  1.204
 02A  C27  C26   single  1.537  0.020  1.537
 02A  C27  H271  single  0.970  0.020  1.090
 02A  C27  H272  single  0.970  0.020  1.090
 02A  C26  H261  single  0.970  0.020  1.090
 02A  C26  H262  single  0.970  0.020  1.090
 02A  N25  H2    single  0.890  0.020  1.040
 02A  C29  OXT   single  1.330  0.020  1.330
 02A  OXT  HXT   single  0.850  0.020  0.980

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
 02A  H2    N25  C26   115.49  3.000
 02A  H2    N25  C28   114.93  3.000
 02A  C26   N25  C28    90.77  3.000
 02A  H28   C28  C27   110.87  3.000
 02A  H28   C28  C29   108.57  3.000
 02A  C27   C28  C29   117.11  3.000
 02A  H28   C28  N25   114.71  3.000
 02A  C27   C28  N25    89.56  3.000
 02A  C29   C28  N25   115.18  3.000
 02A  OXT   C29  O30   123.72  3.000
 02A  OXT   C29  C28   110.87  3.000
 02A  O30   C29  C28   125.41  3.000
 02A  H272  C27  H271  109.39  3.000
 02A  H272  C27  C26   117.58  3.000
 02A  H271  C27  C26   113.16  3.000
 02A  H272  C27  C28   116.68  3.000
 02A  H271  C27  C28   113.23  3.000
 02A  C26   C27  C28    85.18  3.000
 02A  H262  C26  H261  108.56  3.000
 02A  H262  C26  C27   117.16  3.000
 02A  H261  C26  C27   112.04  3.000
 02A  H262  C26  N25   114.71  3.000
 02A  H261  C26  N25   114.24  3.000
 02A  C27   C26  N25    89.27  3.000
 02A  HXT   OXT  C29   110.18  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
 02A  CONST_01  HXT  OXT  C29  C28  180.00   0.0  0
 02A  Var_01    C28  C27  C26  N25   16.64  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
 02A  chir_01  C28  N25  C29  C27  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
 02A  plan-1  C28  0.020
 02A  plan-1  C29  0.020
 02A  plan-1  O30  0.020
 02A  plan-1  OXT  0.020
 02A  plan-1  HXT  0.020

