# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 20:25:47 2022
#   Inital geometry file: a 40 line input string
#   Ligand name: 3-hydroxy-L-serine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](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
 DDZ  DDZ  '3-hydroxy-L-serine       '  L-peptide  14  8  .  2012-08-28  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DDZ
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
 DDZ  N    N  NH2    0  -0.798  20.1171  37.1005  -18.5869
 DDZ  CA   C  CH1    0  -0.273  20.8897  37.9149  -19.5082
 DDZ  C    C  C      0   0.405  19.9816  38.9933  -20.1469
 DDZ  O    O  O      0  -0.601  20.4458  40.1449  -20.2407
 DDZ  CB   C  CH1    0   0.267  21.5497  37.1017  -20.6277
 DDZ  OXT  O  OC    -1  -0.605  18.8657  38.5952  -20.5382
 DDZ  HN1  H  HNH2   0   0.327  19.2831  36.7869  -19.0684
 DDZ  HN2  H  HNH2   0   0.331  20.6372  36.2710  -18.3298
 DDZ  HA   H  HCH1   0   0.207  21.6907  38.4148  -18.9474
 DDZ  HB   H  HCH1   0   0.183  20.7721  36.5543  -21.1763
 DDZ  HG1  H  HOH1   0   0.449  22.6768  35.5213  -20.6656
 DDZ  HG2  H  HOH1   0   0.438  22.5973  38.6549  -21.1356
 DDZ  OG1  O  OH1    0  -0.668  22.4462  36.2052  -20.0281
 DDZ  OG2  O  OH1    0  -0.662  22.1787  37.9091  -21.5815

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
 DDZ  N    CA   single  1.458  0.019  1.458
 DDZ  CA   C    single  1.525  0.021  1.525
 DDZ  CA   CB   single  1.521  0.033  1.521
 DDZ  C    O    deloc   1.231  0.020  1.231
 DDZ  C    OXT  deloc   1.248  0.020  1.248
 DDZ  OG1  CB   single  1.402  0.020  1.402
 DDZ  OG2  CB   single  1.399  0.020  1.399
 DDZ  N    HN1  single  0.890  0.020  1.040
 DDZ  N    HN2  single  0.890  0.020  1.040
 DDZ  CA   HA   single  0.970  0.020  0.970
 DDZ  CB   HB   single  0.970  0.020  1.090
 DDZ  OG1  HG1  single  0.850  0.020  0.980
 DDZ  OG2  HG2  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
 DDZ  HN2  N    HN1  106.87  3.000
 DDZ  HN2  N    CA   110.32  3.000
 DDZ  HN1  N    CA   108.07  3.000
 DDZ  HA   CA   CB   109.00  3.000
 DDZ  HA   CA   C    109.00  3.000
 DDZ  CB   CA   C    110.50  1.500
 DDZ  HA   CA   N    110.00  3.000
 DDZ  CB   CA   N    110.40  1.500
 DDZ  C    CA   N    111.00  2.800
 DDZ  OXT  C    O    127.22  3.000
 DDZ  OXT  C    CA   115.58  3.000
 DDZ  O    C    CA   120.80  1.700
 DDZ  HB   CB   OG2  105.40  3.000
 DDZ  HB   CB   OG1  110.35  3.000
 DDZ  OG2  CB   OG1  111.90  3.000
 DDZ  HB   CB   CA   108.94  3.000
 DDZ  OG2  CB   CA   112.66  3.000
 DDZ  OG1  CB   CA   107.58  3.000
 DDZ  HG1  OG1  CB   108.91  3.000
 DDZ  HG2  OG2  CB   109.04  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
 DDZ  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
 DDZ  plan-1  CA   0.020
 DDZ  plan-1  C    0.020
 DDZ  plan-1  O    0.020
 DDZ  plan-1  OXT  0.020

