# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 19:17:12 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: (2S)-4-oxopiperidine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CC(=O)CCN1
#
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
 MHV  MHV  '(2S)-4-oxopiperidine-2-carboxylic acid'  L-peptide  18  10  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MHV
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
 MHV  N    N  NH1    0  -0.582  -22.3803  16.2149  -23.8518
 MHV  CA   C  CH1    0  -0.241  -22.1245  17.4978  -24.4977
 MHV  C    C  C      0   0.428  -23.4285  17.9890  -25.1644
 MHV  O    O  O      0  -0.590  -23.6039  17.6095  -26.3434
 MHV  CB   C  CH2    0  -0.552  -20.9851  17.4249  -25.5246
 MHV  CG   C  C      0   0.415  -21.1955  16.3191  -26.5203
 MHV  OD1  O  O      0  -0.429  -20.9555  16.4305  -27.7048
 MHV  CD2  C  CH2    0  -0.561  -21.5799  15.0004  -25.8960
 MHV  CE   C  CH2    0  -0.318  -22.6313  15.1323  -24.7841
 MHV  OXT  O  OC    -1  -0.596  -24.1956  18.6863  -24.4778
 MHV  H    H  HNH1   0   0.344  -21.5846  15.9762  -23.2717
 MHV  HA   H  HCH1   0   0.228  -21.8401  18.1987  -23.7090
 MHV  HE1  H  HCH2   0   0.235  -22.6755  14.1997  -24.2194
 MHV  HE2  H  HCH2   0   0.229  -23.6146  15.2645  -25.2365
 MHV  HB1  H  HCH2   0   0.243  -20.8390  18.3783  -26.0357
 MHV  HB2  H  HCH2   0   0.251  -20.0530  17.1980  -24.9912
 MHV  HD1  H  HCH2   0   0.247  -21.9021  14.2951  -26.6643
 MHV  HD2  H  HCH2   0   0.250  -20.6593  14.5981  -25.4550

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
 MHV  N    CA   single  1.458  0.019  1.458
 MHV  N    CE   single  1.451  0.020  1.451
 MHV  CA   C    single  1.525  0.021  1.525
 MHV  CA   CB   single  1.521  0.033  1.521
 MHV  C    O    deloc   1.231  0.020  1.231
 MHV  C    OXT  deloc   1.243  0.020  1.243
 MHV  CB   CG   single  1.503  0.020  1.503
 MHV  CG   OD1  double  1.214  0.020  1.214
 MHV  CG   CD2  single  1.509  0.020  1.509
 MHV  CD2  CE   single  1.536  0.020  1.536
 MHV  N    H    single  0.860  0.020  0.860
 MHV  CA   HA   single  0.970  0.020  0.970
 MHV  CE   HE1  single  0.970  0.020  1.090
 MHV  CE   HE2  single  0.970  0.020  1.090
 MHV  CB   HB1  single  0.970  0.020  1.090
 MHV  CB   HB2  single  0.970  0.020  1.090
 MHV  CD2  HD1  single  0.970  0.020  1.090
 MHV  CD2  HD2  single  0.970  0.020  1.090

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
 MHV  H    N    CE   109.14  3.000
 MHV  H    N    CA   114.00  3.000
 MHV  CE   N    CA   113.71  3.000
 MHV  HA   CA   CB   109.00  3.000
 MHV  HA   CA   C    110.00  3.000
 MHV  CB   CA   C    110.50  1.500
 MHV  HA   CA   N    110.00  3.000
 MHV  CB   CA   N    110.40  1.500
 MHV  C    CA   N    111.00  2.800
 MHV  OXT  C    O    127.16  3.000
 MHV  OXT  C    CA   120.80  1.700
 MHV  O    C    CA   120.80  1.700
 MHV  HB2  CB   HB1  107.13  3.000
 MHV  HB2  CB   CG   106.78  3.000
 MHV  HB1  CB   CG   110.56  3.000
 MHV  HB2  CB   CA   108.36  3.000
 MHV  HB1  CB   CA   111.78  3.000
 MHV  CG   CB   CA   111.97  3.000
 MHV  CD2  CG   OD1  122.30  3.000
 MHV  CD2  CG   CB   113.87  3.000
 MHV  OD1  CG   CB   123.47  3.000
 MHV  HD2  CD2  HD1  107.08  3.000
 MHV  HD2  CD2  CE   108.35  3.000
 MHV  HD1  CD2  CE   111.28  3.000
 MHV  HD2  CD2  CG   105.84  3.000
 MHV  HD1  CD2  CG   110.41  3.000
 MHV  CE   CD2  CG   113.51  3.000
 MHV  HE2  CE   HE1  106.37  3.000
 MHV  HE2  CE   CD2  109.10  3.000
 MHV  HE1  CE   CD2  109.20  3.000
 MHV  HE2  CE   N    109.40  3.000
 MHV  HE1  CE   N    108.20  3.000
 MHV  CD2  CE   N    114.26  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
 MHV  Var_01  CG   CD2  CE  N   -44.68  30.0  1
 MHV  Var_02  CD2  CE   N   CA   50.56  30.0  1
 MHV  Var_03  CD2  CG   CB  CA  -47.25  30.0  1
 MHV  Var_04  CE   CD2  CG  CB   43.48  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
 MHV  chir_01  CA  N  C  CB  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
 MHV  plan-1  CB   0.020
 MHV  plan-1  CG   0.020
 MHV  plan-1  OD1  0.020
 MHV  plan-1  CD2  0.020
 MHV  plan-2  CA   0.020
 MHV  plan-2  C    0.020
 MHV  plan-2  O    0.020
 MHV  plan-2  OXT  0.020

