# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar  4 15:16:33 2022
#   Inital geometry file: a 48 line input string
#   Ligand name: 3-sulfo-D-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](C[S](O)(=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
 00C  00C  '3-sulfo-D-alanine        '  D-peptide  15  10  .  2019-03-22  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_00C
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
 00C  N    N  NH2    0  -0.805  -18.1604  -3.8216  0.8393
 00C  CA   C  CH1    0  -0.227  -19.0035  -3.6303  2.0082
 00C  C    C  C      0   0.419  -19.5923  -4.9900  2.4873
 00C  O    O  O      0  -0.599  -19.6254  -5.9051  1.6431
 00C  CB   C  CH2    0  -0.617  -18.2380  -2.9312  3.1214
 00C  SG   S  S      0   1.389  -17.9894  -1.1616  2.8857
 00C  OD2  O  OS     0  -0.771  -19.3454  -0.5780  2.7897
 00C  O3   O  OS     0  -0.770  -17.2550  -0.7234  4.0920
 00C  O4   O  OC    -1  -0.602  -20.0311  -5.0316  3.6527
 00C  OD1  O  OS    -1  -0.767  -17.2044  -0.9835  1.6440
 00C  HN   H  HNH2   0   0.329  -18.6406  -4.4409  0.2012
 00C  HNA  H  HNH2   0   0.328  -18.0231  -2.9386  0.3679
 00C  HA   H  HCH1   0   0.200  -19.8928  -3.0135  1.7875
 00C  HB   H  HCH2   0   0.252  -18.7801  -3.0257  4.0616
 00C  HBA  H  HCH2   0   0.241  -17.2532  -3.3873  3.2497

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
 00C  N    CA   single  1.458  0.019  1.458
 00C  CA   C    single  1.525  0.021  1.525
 00C  CA   CB   single  1.521  0.033  1.521
 00C  C    O4   deloc   1.246  0.020  1.246
 00C  O    C    deloc   1.231  0.020  1.231
 00C  SG   CB   single  1.803  0.020  1.803
 00C  SG   O3   deloc   1.479  0.020  1.479
 00C  SG   OD1  deloc   1.480  0.020  1.480
 00C  OD2  SG   deloc   1.479  0.020  1.479
 00C  N    HN   single  0.890  0.020  1.040
 00C  N    HNA  single  0.890  0.020  1.040
 00C  CA   HA   single  0.970  0.020  0.970
 00C  CB   HB   single  0.970  0.020  1.090
 00C  CB   HBA  single  0.970  0.020  1.090

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
 00C  HNA  N   HN   107.79  3.000
 00C  HNA  N   CA   109.81  3.000
 00C  HN   N   CA   108.22  3.000
 00C  HA   CA  CB   109.00  3.000
 00C  HA   CA  C    110.00  3.000
 00C  CB   CA  C    110.50  1.500
 00C  HA   CA  N    110.00  3.000
 00C  CB   CA  N    110.40  1.500
 00C  C    CA  N    111.00  2.800
 00C  O4   C   O    126.88  3.000
 00C  O    C   CA   120.80  1.700
 00C  O4   C   CA   116.74  3.000
 00C  HBA  CB  HB   108.11  3.000
 00C  HBA  CB  SG   107.50  3.000
 00C  HB   CB  SG   105.47  3.000
 00C  HBA  CB  CA   110.34  3.000
 00C  HB   CB  CA   109.96  3.000
 00C  SG   CB  CA   115.14  3.000
 00C  OD1  SG  O3   112.67  3.000
 00C  OD1  SG  OD2  112.60  3.000
 00C  O3   SG  OD2  113.04  3.000
 00C  OD2  SG  CB   105.62  3.000
 00C  OD1  SG  CB   107.52  3.000
 00C  O3   SG  CB   104.64  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
 00C  Var_01  O3  SG  CB  CA  179.08  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
 00C  chir_01  CA  N  C  CB  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
 00C  plan-1  CA  0.020
 00C  plan-1  C   0.020
 00C  plan-1  O   0.020
 00C  plan-1  O4  0.020

