# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 17:35:07 2022
#   Inital geometry file: a 45 line input string
#   Ligand name: 3-sulfino-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](C[S](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
 CSD  CSD  '3-sulfino-L-alanine      '  L-peptide  15  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_CSD
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
 CSD  N    N  NH2    0  -0.783  28.0946  26.3426  38.9084
 CSD  CA   C  CH1    0  -0.225  27.8774  26.8085  37.5494
 CSD  CB   C  CH2    0  -0.651  28.6591  28.0959  37.3353
 CSD  SG   S  S3     0   0.986  28.4124  29.3071  38.6660
 CSD  C    C  C      0   0.399  28.2190  25.8046  36.4088
 CSD  O    O  O      0  -0.589  28.6124  24.6753  36.7481
 CSD  OXT  O  OC    -1  -0.608  28.0537  26.2358  35.2499
 CSD  OD1  O  O      0  -0.740  29.0884  30.5401  38.1748
 CSD  OD2  O  OH1    0  -0.749  26.7840  29.4938  38.5260
 CSD  H    H  HNH2   0   0.343  27.4926  25.5466  39.0783
 CSD  H2   H  HNH2   0   0.331  29.0352  25.9697  38.9768
 CSD  HA   H  HCH1   0   0.236  26.8115  27.0405  37.4503
 CSD  HB2  H  HCH2   0   0.281  29.7378  27.9098  37.3369
 CSD  HB3  H  HCH2   0   0.293  28.4030  28.5891  36.3957
 CSD  HD2  H  HOH1   0   0.476  26.5161  29.6413  37.6033

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
 CSD  N    CA   single  1.458  0.019  1.458
 CSD  N    H    single  0.860  0.020  0.860
 CSD  N    H2   single  0.890  0.020  1.040
 CSD  CA   CB   single  1.530  0.020  1.530
 CSD  CA   C    single  1.525  0.021  1.525
 CSD  CA   HA   single  0.970  0.020  0.970
 CSD  CB   SG   single  1.816  0.020  1.816
 CSD  CB   HB2  single  0.970  0.020  1.090
 CSD  CB   HB3  single  0.970  0.020  1.090
 CSD  SG   OD1  double  1.489  0.020  1.489
 CSD  SG   OD2  single  1.645  0.020  1.645
 CSD  C    O    deloc   1.231  0.020  1.231
 CSD  C    OXT  deloc   1.248  0.020  1.248
 CSD  OD2  HD2  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
 CSD  H2   N    H    104.55  3.000
 CSD  H2   N    CA   108.64  3.000
 CSD  H    N    CA   114.00  3.000
 CSD  HA   CA   C    109.00  3.000
 CSD  HA   CA   CB   109.00  3.000
 CSD  C    CA   CB   110.10  1.900
 CSD  HA   CA   N    110.00  3.000
 CSD  C    CA   N    111.00  2.800
 CSD  CB   CA   N    110.50  1.700
 CSD  HB3  CB   HB2  108.01  3.000
 CSD  HB3  CB   SG   107.31  3.000
 CSD  HB2  CB   SG   104.25  3.000
 CSD  HB3  CB   CA   112.52  3.000
 CSD  HB2  CB   CA   111.23  3.000
 CSD  SG   CB   CA   113.05  3.000
 CSD  OD2  SG   OD1  109.10  3.000
 CSD  OD2  SG   CB    98.50  3.000
 CSD  OD1  SG   CB   104.40  3.000
 CSD  OXT  C    O    127.55  3.000
 CSD  OXT  C    CA   115.37  3.000
 CSD  O    C    CA   120.80  1.700
 CSD  HD2  OD2  SG   111.76  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
 CSD  Var_01  OD1  SG  CB  CA  -172.09  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
 CSD  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
 CSD  plan-1  CA   0.020
 CSD  plan-1  C    0.020
 CSD  plan-1  O    0.020
 CSD  plan-1  OXT  0.020
 CSD  plan-2  CB   0.020
 CSD  plan-2  SG   0.020
 CSD  plan-2  OD1  0.020
 CSD  plan-2  OD2  0.020

