# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:18:51 2022
#   Inital geometry file: a 46 line input string
#   Ligand name: (4S)-4-hydroxy-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1CN[C@@H](C1)C(O)=O
#
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
 HZP  HZP  '(4S)-4-hydroxy-L-proline '  L-peptide  17  9  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_HZP
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
 HZP  OXT   O  OC    -1  -0.611  24.8238  -17.8546  -18.1838
 HZP  N     N  NR15   0  -0.607  25.4823  -17.0334  -14.7332
 HZP  CA    C  CR15   0  -0.195  24.7047  -17.5672  -15.8412
 HZP  C     C  C      0   0.392  25.5010  -17.7768  -17.1377
 HZP  O     O  O      0  -0.605  26.7366  -17.8962  -17.0327
 HZP  CB    C  CH2    0  -0.464  23.5490  -16.5640  -15.9290
 HZP  CG    C  CR15   0   0.048  23.3891  -16.0134  -14.5009
 HZP  CD    C  CH2    0  -0.316  24.4913  -16.7411  -13.7176
 HZP  OD1   O  OH1    0  -0.676  23.5584  -14.6092  -14.5319
 HZP  HA    H  HCR5   0   0.195  24.2697  -18.5515  -15.5778
 HZP  HB    H  HCH2   0   0.227  23.8024  -15.7432  -16.6029
 HZP  HBA   H  HCH2   0   0.228  22.6343  -17.0209  -16.3034
 HZP  HG    H  HCR5   0   0.201  22.4078  -16.2665  -14.0819
 HZP  HD    H  HCH2   0   0.184  24.0590  -17.6503  -13.2678
 HZP  HDA   H  HCH2   0   0.224  24.8983  -16.1378  -12.9014
 HZP  HOD1  H  HOH1   0   0.441  23.4275  -14.2752  -13.6392
 HZP  HN    H  HNR5   0   0.334  26.1794  -17.6922  -14.4140

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
 HZP  OXT  C     deloc   1.249  0.020  1.249
 HZP  CA   N     single  1.466  0.015  1.466
 HZP  N    CD    single  1.473  0.014  1.473
 HZP  N    HN    single  0.890  0.020  1.040
 HZP  C    CA    single  1.525  0.021  1.525
 HZP  CB   CA    single  1.530  0.020  1.530
 HZP  CA   HA    single  0.970  0.020  0.970
 HZP  C    O     deloc   1.231  0.020  1.231
 HZP  CB   CG    single  1.539  0.020  1.539
 HZP  CB   HB    single  0.970  0.020  1.090
 HZP  CB   HBA   single  0.970  0.020  1.090
 HZP  OD1  CG    single  1.415  0.020  1.415
 HZP  CG   CD    single  1.536  0.020  1.536
 HZP  CG   HG    single  0.970  0.020  1.090
 HZP  CD   HD    single  0.970  0.020  1.090
 HZP  CD   HDA   single  0.970  0.020  1.090
 HZP  OD1  HOD1  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
 HZP  HN    N    CD   112.44  3.000
 HZP  HN    N    CA   111.71  3.000
 HZP  CD    N    CA   104.02  3.000
 HZP  HA    CA   CB   109.00  3.000
 HZP  HA    CA   C    109.00  3.000
 HZP  CB    CA   C    110.10  1.900
 HZP  HA    CA   N    110.00  3.000
 HZP  CB    CA   N    103.00  1.100
 HZP  C     CA   N    112.10  2.500
 HZP  O     C    CA   119.00  3.000
 HZP  O     C    OXT  127.05  3.000
 HZP  CA    C    OXT  115.76  3.000
 HZP  HBA   CB   HB   107.35  3.000
 HZP  HBA   CB   CG   112.46  3.000
 HZP  HB    CB   CG   109.15  3.000
 HZP  HBA   CB   CA   112.24  3.000
 HZP  HB    CB   CA   110.63  3.000
 HZP  CG    CB   CA   105.03  3.000
 HZP  HG    CG   OD1  110.16  3.000
 HZP  HG    CG   CD   109.76  3.000
 HZP  OD1   CG   CD   113.31  3.000
 HZP  HG    CG   CB   111.41  3.000
 HZP  CD    CG   CB   103.25  3.000
 HZP  OD1   CG   CB   108.81  3.000
 HZP  HDA   CD   HD   107.24  3.000
 HZP  HDA   CD   CG   112.73  3.000
 HZP  HD    CD   CG   108.51  3.000
 HZP  HDA   CD   N    112.33  3.000
 HZP  HD    CD   N    112.82  3.000
 HZP  CG    CD   N    103.20  1.500
 HZP  HOD1  OD1  CG   107.93  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
 HZP  Var_01  CG  CD  N  CA  -46.20  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
 HZP  chir_01  CA  N    C   CB  positiv
 HZP  chir_02  CG  OD1  CB  CD  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
 HZP  plan-1  OXT  0.020
 HZP  plan-1  CA   0.020
 HZP  plan-1  C    0.020
 HZP  plan-1  O    0.020

