# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 22:23:37 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: (2S)-2-aminopropanethioic O-acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N)C(O)=S
#
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
 ALT  ALT  '(2S)-2-aminopropanethioic O-acid'  L-peptide  13  6  .  2022-03-11  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ALT
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
 ALT  N    N  NH2   0  -0.776  -1.4485   0.3955   1.1663
 ALT  CA   C  CH1   0  -0.176  -0.0070   0.3453   1.0600
 ALT  CB   C  CH3   0  -0.667   0.6658  -0.7009   1.9637
 ALT  C    C  C     0   0.246   0.4238   0.0747  -0.3602
 ALT  S    S  S1    0  -0.275  -0.4535  -0.7662  -1.4527
 ALT  OXT  O  OH1   0  -0.528   1.6291   0.5376  -0.5961
 ALT  H    H  HNH2  0   0.356  -1.6932   0.5959   2.1282
 ALT  H2   H  HNH2  0   0.343  -1.8389  -0.5163   0.9586
 ALT  HA   H  HCH1  0   0.273   0.3826   1.3311   1.3324
 ALT  HB1  H  HCH3  0   0.249   0.3994  -0.5019   3.0018
 ALT  HB2  H  HCH3  0   0.232   0.3211  -1.7039   1.7079
 ALT  HB3  H  HCH3  0   0.238   1.7528  -0.6791   1.8869
 ALT  HXT  H  HOH1  0   0.487   1.9160   0.2950  -1.4906

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
 ALT  N    CA   single  1.458  0.019  1.458
 ALT  N    H    single  0.860  0.020  0.860
 ALT  N    H2   single  0.890  0.020  1.040
 ALT  CA   CB   single  1.521  0.033  1.521
 ALT  CA   C    single  1.525  0.021  1.525
 ALT  CA   HA   single  0.970  0.020  0.970
 ALT  CB   HB1  single  0.970  0.020  1.090
 ALT  CB   HB2  single  0.970  0.020  1.090
 ALT  CB   HB3  single  0.970  0.020  1.090
 ALT  C    S    double  1.634  0.020  1.634
 ALT  C    OXT  single  1.313  0.020  1.313
 ALT  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
 ALT  H2   N    H    106.25  3.000
 ALT  H2   N    CA   109.74  3.000
 ALT  H    N    CA   114.00  3.000
 ALT  HA   CA   C    109.00  3.000
 ALT  HA   CA   CB   109.00  3.000
 ALT  C    CA   CB   110.50  1.500
 ALT  HA   CA   N    110.00  3.000
 ALT  C    CA   N    111.00  2.800
 ALT  CB   CA   N    110.40  1.500
 ALT  HB3  CB   HB2  108.48  3.000
 ALT  HB3  CB   HB1  107.89  3.000
 ALT  HB2  CB   HB1  108.30  3.000
 ALT  HB3  CB   CA   112.42  3.000
 ALT  HB2  CB   CA   110.46  3.000
 ALT  HB1  CB   CA   109.18  3.000
 ALT  OXT  C    S    123.66  3.000
 ALT  OXT  C    CA   111.61  3.000
 ALT  S    C    CA   124.64  3.000
 ALT  HXT  OXT  C    110.43  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
 ALT  chir_01  CA  N  CB  C  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
 ALT  plan-1  CA   0.020
 ALT  plan-1  C    0.020
 ALT  plan-1  S    0.020
 ALT  plan-1  OXT  0.020

