# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:03:28 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: (2R)-3-amino-2-hydroxypropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@@H](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
 0QZ  0QZ  '(2R)-3-amino-2-hydroxypropanoic acid'  D-peptide  14  7  .  2022-03-09  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0QZ
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
 0QZ  N    N  NH2   0  -0.793   2.5672  -0.3916  -0.0745
 0QZ  C1   C  CH2   0  -0.315   1.1953  -0.6381  -0.4722
 0QZ  CA   C  CH1   0  -0.072   0.2312   0.2245   0.3556
 0QZ  C    C  C     0   0.503  -1.2012  -0.0652  -0.0660
 0QZ  O    O  O     0  -0.438  -1.8844   0.6979  -0.6994
 0QZ  OB   O  OH1   0  -0.647   0.5009   1.5903   0.2822
 0QZ  H    H  HNH2  0   0.344   2.7496  -0.8382   0.8157
 0QZ  H11  H  HCH2  0   0.235   1.0876  -0.3709  -1.5280
 0QZ  H12  H  HCH2  0   0.220   0.8890  -1.6877  -0.3865
 0QZ  HA   H  HCH1  0   0.269   0.3342  -0.0562   1.4093
 0QZ  HOB  H  HOH1  0   0.447   0.4855   1.8647  -0.6412
 0QZ  H2   H  HNH2  0   0.354   3.1894  -0.8330  -0.7384
 0QZ  OXT  O  OH1   0  -0.591  -1.6020  -1.2670   0.3255
 0QZ  HXT  H  HOH1  0   0.484  -2.5042  -1.4388   0.0151

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
 0QZ  O    C    double  1.231  0.020  1.231
 0QZ  C    CA   single  1.525  0.021  1.525
 0QZ  C1   CA   single  1.536  0.020  1.536
 0QZ  C1   N    single  1.449  0.020  1.449
 0QZ  CA   OB   single  1.394  0.020  1.394
 0QZ  N    H    single  0.860  0.020  0.860
 0QZ  C1   H11  single  0.970  0.020  1.090
 0QZ  C1   H12  single  0.970  0.020  1.090
 0QZ  CA   HA   single  0.970  0.020  0.970
 0QZ  OB   HOB  single  0.850  0.020  0.980
 0QZ  N    H2   single  0.890  0.020  1.040
 0QZ  C    OXT  single  1.326  0.020  1.326
 0QZ  OXT  HXT  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
 0QZ  H2   N    H    105.89  3.000
 0QZ  H2   N    C1   109.14  3.000
 0QZ  H    N    C1   109.67  3.000
 0QZ  H12  C1   H11  106.35  3.000
 0QZ  H12  C1   CA   108.67  3.000
 0QZ  H11  C1   CA   108.72  3.000
 0QZ  H12  C1   N    113.93  3.000
 0QZ  H11  C1   N    108.44  3.000
 0QZ  CA   C1   N    110.53  3.000
 0QZ  HA   CA   OB   106.48  3.000
 0QZ  HA   CA   C    110.00  3.000
 0QZ  OB   CA   C    110.75  3.000
 0QZ  HA   CA   C1   108.39  3.000
 0QZ  OB   CA   C1   113.60  3.000
 0QZ  C    CA   C1   109.56  3.000
 0QZ  OXT  C    O    123.93  3.000
 0QZ  OXT  C    CA   120.80  1.700
 0QZ  O    C    CA   120.80  1.700
 0QZ  HOB  OB   CA   109.05  3.000
 0QZ  HXT  OXT  C    110.33  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
 0QZ  CONST_01  HXT  OXT  C   CA  180.00   0.0  0
 0QZ  Var_01    H    N    C1  CA   74.81  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
 0QZ  chir_01  CA  C  C1  OB  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
 0QZ  plan-1  CA   0.020
 0QZ  plan-1  C    0.020
 0QZ  plan-1  O    0.020
 0QZ  plan-1  OXT  0.020
 0QZ  plan-1  HXT  0.020

