# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 23:37:40 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 2-[(2~{S})-pyrrolidin-2-yl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C[C@@H]1CCCN1
#
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
 EOE  EOE  '2-[(2~{S})-pyrrolidin-2-yl]ethanoic acid'  L-peptide  19  9  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EOE
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
 EOE  C02  C  C      0   0.408   1.9999  -0.0319  -0.0598
 EOE  C03  C  CH2    0  -0.572   0.7910   0.9077   0.0830
 EOE  C04  C  CH1    0  -0.086  -0.5278   0.2780  -0.3190
 EOE  C05  C  CH2    0  -0.440  -1.7380   1.2226  -0.2380
 EOE  C06  C  CH2    0  -0.473  -2.9382   0.2822  -0.0416
 EOE  C07  C  CH2    0  -0.316  -2.2924  -1.0907   0.2721
 EOE  N08  N  NH1    0  -0.581  -0.8751  -0.8619   0.5262
 EOE  O01  O  O      0  -0.622   2.1075  -0.6418  -1.1442
 EOE  H2   H  HCH2   0   0.198   0.7146   1.2891   1.1069
 EOE  H3   H  HCH2   0   0.229   0.9602   1.7827  -0.5551
 EOE  H4   H  HCH1   0   0.209  -0.4390  -0.0899  -1.3474
 EOE  H5   H  HCH2   0   0.214  -1.6251   1.8870   0.6235
 EOE  H6   H  HCH2   0   0.225  -1.8299   1.8561  -1.1220
 EOE  H7   H  HCH2   0   0.227  -3.5788   0.6192   0.7745
 EOE  H8   H  HCH2   0   0.227  -3.5650   0.2272  -0.9326
 EOE  H9   H  HCH2   0   0.230  -2.7561  -1.5976   1.1187
 EOE  H10  H  HCH2   0   0.216  -2.3953  -1.7542  -0.5909
 EOE  H11  H  HNH1   0   0.329  -0.7615  -0.5780   1.4945
 EOE  O1   O  OC    -1  -0.622   2.7951  -0.0907   0.9004

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
 EOE  N08  C07  single  1.458  0.020  1.458
 EOE  N08  C04  single  1.461  0.020  1.461
 EOE  C07  C06  single  1.549  0.020  1.549
 EOE  C04  C05  single  1.537  0.020  1.537
 EOE  C04  C03  single  1.516  0.020  1.516
 EOE  C06  C05  single  1.537  0.020  1.537
 EOE  C03  C02  single  1.538  0.020  1.538
 EOE  C02  O01  deloc   1.249  0.020  1.249
 EOE  C03  H2   single  0.970  0.020  1.090
 EOE  C03  H3   single  0.970  0.020  1.090
 EOE  C04  H4   single  0.970  0.020  1.090
 EOE  C05  H5   single  0.970  0.020  1.090
 EOE  C05  H6   single  0.970  0.020  1.090
 EOE  C06  H7   single  0.970  0.020  1.090
 EOE  C06  H8   single  0.970  0.020  1.090
 EOE  C07  H9   single  0.970  0.020  1.090
 EOE  C07  H10  single  0.970  0.020  1.090
 EOE  N08  H11  single  0.890  0.020  1.040
 EOE  C02  O1   deloc   1.248  0.020  1.248

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
 EOE  O1   C02  O01  126.17  3.000
 EOE  O1   C02  C03  117.27  3.000
 EOE  O01  C02  C03  116.54  3.000
 EOE  H3   C03  H2   106.08  3.000
 EOE  H3   C03  C04  108.15  3.000
 EOE  H2   C03  C04  109.39  3.000
 EOE  H3   C03  C02  108.20  3.000
 EOE  H2   C03  C02  110.76  3.000
 EOE  C04  C03  C02  113.93  3.000
 EOE  H4   C04  N08  107.47  3.000
 EOE  H4   C04  C05  108.63  3.000
 EOE  N08  C04  C05  105.18  3.000
 EOE  H4   C04  C03  108.54  3.000
 EOE  C05  C04  C03  114.56  3.000
 EOE  N08  C04  C03  112.18  3.000
 EOE  H6   C05  H5   107.10  3.000
 EOE  H6   C05  C06  113.13  3.000
 EOE  H5   C05  C06  110.58  3.000
 EOE  H6   C05  C04  112.35  3.000
 EOE  H5   C05  C04  109.48  3.000
 EOE  C06  C05  C04  104.21  3.000
 EOE  H8   C06  H7   106.81  3.000
 EOE  H8   C06  C07  111.11  3.000
 EOE  H7   C06  C07  111.54  3.000
 EOE  H8   C06  C05  112.03  3.000
 EOE  H7   C06  C05  111.41  3.000
 EOE  C07  C06  C05  104.03  3.000
 EOE  H10  C07  H9   106.90  3.000
 EOE  H10  C07  N08  108.92  3.000
 EOE  H9   C07  N08  110.55  3.000
 EOE  H10  C07  C06  109.80  3.000
 EOE  H9   C07  C06  113.07  3.000
 EOE  N08  C07  C06  107.54  3.000
 EOE  H11  N08  C07  108.59  3.000
 EOE  H11  N08  C04  107.87  3.000
 EOE  C07  N08  C04  104.64  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
 EOE  Var_01  C06  C07  N08  C04  -31.62  30.0  1
 EOE  Var_02  N08  C07  C06  C05   11.72  30.0  1
 EOE  Var_03  O01  C02  C03  C04   48.72  30.0  3

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
 EOE  chir_01  C04  N08  C05  C03  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
 EOE  plan-1  C02  0.020
 EOE  plan-1  C03  0.020
 EOE  plan-1  O01  0.020
 EOE  plan-1  O1   0.020

