# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 01:30:28 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: (3S)-3-hydroxy-L-aspartic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]([C@H](O)C(O)=O)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
 DOH  DOH  '(3S)-3-hydroxy-L-aspartic acid'  L-peptide  15  10  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DOH
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
 DOH  N    N  NH2    0  -0.797   0.2620   1.7953   0.3300
 DOH  CA   C  CH1    0  -0.232  -0.3877   0.5115   0.5327
 DOH  C    C  C      0   0.407  -0.2144   0.0204   1.9860
 DOH  O    O  O      0  -0.605   0.6336   0.5891   2.6995
 DOH  OXT  O  OC    -1  -0.629  -0.9402  -0.9398   2.3216
 DOH  CB   C  CH1    0  -0.089   0.0878  -0.5999  -0.4203
 DOH  CG   C  C      0   0.379  -0.1882  -0.2335  -1.8924
 DOH  OG1  O  OH1    0  -0.700   1.4626  -0.8502  -0.2505
 DOH  OD1  O  O      0  -0.612   0.8305  -0.1380  -2.6175
 DOH  OD2  O  OC    -1  -0.598  -1.3694  -0.0596  -2.2328
 DOH  HN1  H  HNH2   0   0.329   0.2558   2.0397  -0.6535
 DOH  HN2  H  HNH2   0   0.324   1.2347   1.7077   0.5932
 DOH  HA   H  HCH1   0   0.207  -1.4606   0.6380   0.3506
 DOH  HB   H  HCH1   0   0.193  -0.4894  -1.5051  -0.1864
 DOH  HG1  H  HOH1   0   0.424   1.8228  -0.6242  -1.1274

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
 DOH  N    CA   single  1.458  0.019  1.458
 DOH  N    HN1  single  0.890  0.020  1.040
 DOH  N    HN2  single  0.890  0.020  1.040
 DOH  CA   C    single  1.525  0.021  1.525
 DOH  CA   CB   single  1.530  0.020  1.530
 DOH  CA   HA   single  0.970  0.020  0.970
 DOH  C    O    deloc   1.231  0.020  1.231
 DOH  C    OXT  deloc   1.250  0.020  1.250
 DOH  CB   CG   single  1.542  0.020  1.542
 DOH  CB   OG1  single  1.408  0.020  1.408
 DOH  CB   HB   single  0.970  0.020  1.090
 DOH  CG   OD1  deloc   1.254  0.020  1.254
 DOH  CG   OD2  deloc   1.242  0.020  1.242
 DOH  OG1  HG1  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
 DOH  HN2  N    HN1  106.23  3.000
 DOH  HN2  N    CA   108.49  3.000
 DOH  HN1  N    CA   110.23  3.000
 DOH  HA   CA   CB   109.00  3.000
 DOH  HA   CA   C    109.00  3.000
 DOH  CB   CA   C    110.10  1.900
 DOH  HA   CA   N    110.00  3.000
 DOH  CB   CA   N    110.50  1.700
 DOH  C    CA   N    111.00  2.800
 DOH  OXT  C    O    126.33  3.000
 DOH  OXT  C    CA   115.59  3.000
 DOH  O    C    CA   120.80  1.700
 DOH  HB   CB   OG1  109.93  3.000
 DOH  HB   CB   CG   107.76  3.000
 DOH  OG1  CB   CG   109.41  3.000
 DOH  HB   CB   CA   107.50  3.000
 DOH  OG1  CB   CA   110.82  3.000
 DOH  CG   CB   CA   111.36  3.000
 DOH  OD2  CG   OD1  127.13  3.000
 DOH  OD2  CG   CB   117.73  3.000
 DOH  OD1  CG   CB   115.13  3.000
 DOH  HG1  OG1  CB   102.19  3.000

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
 DOH  chir_01  CA  N    C   CB  positiv
 DOH  chir_02  CB  OG1  CA  CG  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
 DOH  plan-1  CA   0.020
 DOH  plan-1  C    0.020
 DOH  plan-1  O    0.020
 DOH  plan-1  OXT  0.020
 DOH  plan-2  CB   0.020
 DOH  plan-2  CG   0.020
 DOH  plan-2  OD1  0.020
 DOH  plan-2  OD2  0.020

