# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 17:46:14 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: 3-[(S)-hydroperoxysulfinyl]-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](C[S@@](=O)OO)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
 0CS  0CS  3-[(S)-hydroperoxysulfinyl]-L-alanine  L-peptide  16  10  .  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_0CS
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
 0CS  N    N  NH2    0  -0.784  27.8964   1.3734  19.5336
 0CS  CA   C  CH1    0  -0.227  28.5523   1.9897  20.6673
 0CS  CB   C  CH2    0  -0.668  27.6282   2.7957  21.5895
 0CS  C    C  C      0   0.416  29.2679   0.9309  21.5608
 0CS  O    O  O      0  -0.583  28.9692  -0.2600  21.3722
 0CS  SG   S  S3     0   0.979  26.8428   4.2154  20.7820
 0CS  OD1  O  O      0  -0.703  26.0692   4.9054  21.8404
 0CS  OD2  O  O2     0  -0.381  28.2051   5.1188  20.4122
 0CS  OD3  O  OH1    0  -0.427  28.9492   5.4580  21.5649
 0CS  OXT  O  OC    -1  -0.603  30.0587   1.3966  22.4024
 0CS  H    H  HNH2   0   0.334  27.3167   0.6092  19.8547
 0CS  H2   H  HNH2   0   0.335  27.2967   2.0250  19.0443
 0CS  HA   H  HCH1   0   0.233  29.3345   2.6557  20.2884
 0CS  HB2  H  HCH2   0   0.298  26.7814   2.1818  21.9116
 0CS  HB3  H  HCH2   0   0.298  28.1342   3.1643  22.4828
 0CS  HD3  H  HOH1   0   0.484  29.7146   4.8660  21.4983

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
 0CS  N    CA   single  1.458  0.019  1.458
 0CS  N    H    single  0.860  0.020  0.860
 0CS  N    H2   single  0.890  0.020  1.040
 0CS  CA   CB   single  1.521  0.033  1.521
 0CS  CA   C    single  1.525  0.021  1.525
 0CS  CA   HA   single  0.970  0.020  0.970
 0CS  CB   SG   single  1.812  0.020  1.812
 0CS  CB   HB2  single  0.970  0.020  1.090
 0CS  CB   HB3  single  0.970  0.020  1.090
 0CS  C    O    deloc   1.231  0.020  1.231
 0CS  C    OXT  deloc   1.245  0.020  1.245
 0CS  SG   OD1  double  1.481  0.020  1.481
 0CS  SG   OD2  single  1.676  0.020  1.676
 0CS  OD2  OD3  single  1.413  0.020  1.413
 0CS  OD3  HD3  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
 0CS  H2   N    H    107.48  3.000
 0CS  H2   N    CA   111.91  3.000
 0CS  H    N    CA   114.00  3.000
 0CS  HA   CA   C    109.00  3.000
 0CS  HA   CA   CB   109.00  3.000
 0CS  C    CA   CB   110.50  1.500
 0CS  HA   CA   N    110.00  3.000
 0CS  C    CA   N    111.00  2.800
 0CS  CB   CA   N    110.40  1.500
 0CS  HB3  CB   HB2  107.91  3.000
 0CS  HB3  CB   SG   107.53  3.000
 0CS  HB2  CB   SG   103.61  3.000
 0CS  HB3  CB   CA   112.98  3.000
 0CS  HB2  CB   CA   110.38  3.000
 0CS  SG   CB   CA   113.88  3.000
 0CS  OXT  C    O    127.87  3.000
 0CS  OXT  C    CA   115.14  3.000
 0CS  O    C    CA   120.80  1.700
 0CS  OD2  SG   OD1  109.33  3.000
 0CS  OD2  SG   CB    99.69  3.000
 0CS  OD1  SG   CB   105.83  3.000
 0CS  OD3  OD2  SG   112.17  3.000
 0CS  HD3  OD3  OD2  102.30  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
 0CS  Var_01  OD1  SG  CB  CA  -176.57  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
 0CS  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
 0CS  plan-1  CA   0.020
 0CS  plan-1  C    0.020
 0CS  plan-1  O    0.020
 0CS  plan-1  OXT  0.020
 0CS  plan-2  CB   0.020
 0CS  plan-2  SG   0.020
 0CS  plan-2  OD1  0.020
 0CS  plan-2  OD2  0.020

