# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 06:31:51 2022
#   Inital geometry file: a 48 line input string
#   Ligand name: 3-sulfo-L-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
 OCS  OCS  '3-sulfo-L-alanine        '  L-peptide  15  10  .  2011-10-16  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_OCS
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
 OCS  N    N  NH2    0  -0.835  72.3930  97.5502  16.6961
 OCS  CA   C  CH1    0  -0.184  71.0830  97.7268  16.0896
 OCS  CB   C  CH2    0  -0.656  70.8341  96.8479  14.8642
 OCS  SG   S  S      0   1.395  71.9498  97.1422  13.4727
 OCS  C    C  C      0   0.403  69.9328  97.4811  17.1122
 OCS  O    O  O      0  -0.591  70.2519  97.0292  18.2294
 OCS  OXT  O  OC    -1  -0.605  68.7866  97.7645  16.7162
 OCS  OD1  O  OS     0  -0.765  71.9524  98.6031  13.2511
 OCS  OD2  O  OS    -1  -0.764  73.2746  96.6196  13.8833
 OCS  OD3  O  OS     0  -0.765  71.3668  96.3888  12.3435
 OCS  H    H  HNH2   0   0.329  72.2449  97.0908  17.5870
 OCS  HN2  H  HNH2   0   0.333  72.9765  96.9489  16.1313
 OCS  HA   H  HCH1   0   0.200  70.9657  98.7666  15.7580
 OCS  HB2  H  HCH2   0   0.249  70.9200  95.7873  15.1194
 OCS  HB3  H  HCH2   0   0.256  69.8257  97.0216  14.4883

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
 OCS  N   CA   single  1.458  0.019  1.458
 OCS  N   H    single  0.860  0.020  0.860
 OCS  N   HN2  single  0.890  0.020  1.040
 OCS  CA  CB   single  1.530  0.020  1.530
 OCS  CA  C    single  1.525  0.021  1.525
 OCS  CA  HA   single  0.970  0.020  0.970
 OCS  CB  SG   single  1.808  0.020  1.808
 OCS  CB  HB2  single  0.970  0.020  1.090
 OCS  CB  HB3  single  0.970  0.020  1.090
 OCS  SG  OD1  deloc   1.478  0.020  1.478
 OCS  SG  OD2  deloc   1.482  0.020  1.482
 OCS  SG  OD3  deloc   1.477  0.020  1.477
 OCS  C   O    deloc   1.231  0.020  1.231
 OCS  C   OXT  deloc   1.245  0.020  1.245

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
 OCS  HN2  N   H    107.82  3.000
 OCS  HN2  N   CA   111.06  3.000
 OCS  H    N   CA   114.00  3.000
 OCS  HA   CA  C    109.00  3.000
 OCS  HA   CA  CB   109.00  3.000
 OCS  C    CA  CB   110.10  1.900
 OCS  HA   CA  N    110.00  3.000
 OCS  C    CA  N    111.00  2.800
 OCS  CB   CA  N    110.50  1.700
 OCS  HB3  CB  HB2  107.90  3.000
 OCS  HB3  CB  SG   106.24  3.000
 OCS  HB2  CB  SG   106.79  3.000
 OCS  HB3  CB  CA   109.60  3.000
 OCS  HB2  CB  CA   110.96  3.000
 OCS  SG   CB  CA   115.03  3.000
 OCS  OD3  SG  OD2  112.62  3.000
 OCS  OD3  SG  OD1  112.97  3.000
 OCS  OD2  SG  OD1  112.87  3.000
 OCS  OD3  SG  CB   105.18  3.000
 OCS  OD2  SG  CB   106.32  3.000
 OCS  OD1  SG  CB   106.11  3.000
 OCS  OXT  C   O    127.09  3.000
 OCS  OXT  C   CA   115.77  3.000
 OCS  O    C   CA   120.80  1.700

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
 OCS  Var_01  OD1  SG  CB  CA  -49.45  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
 OCS  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
 OCS  plan-1  CA   0.020
 OCS  plan-1  C    0.020
 OCS  plan-1  O    0.020
 OCS  plan-1  OXT  0.020

