# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 16:59:42 2022
#   Inital geometry file: a 40 line input string
#   Ligand name: S-hydroxy-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CSO)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
 CSO  CSO  'S-hydroxy-L-cysteine     '  L-peptide  14  8  .  2010-12-10  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_CSO
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
 CSO  N    N  NH2    0  -0.786  22.9473  5.5122  17.8577
 CSO  CA   C  CH1    0  -0.196  23.9782  4.5992  18.3144
 CSO  CB   C  CH2    0  -0.583  23.6733  3.1752  17.8467
 CSO  SG   S  S2     0   0.251  22.1250  2.4798  18.4560
 CSO  C    C  C      0   0.388  25.4259  4.9512  17.8596
 CSO  O    O  O      0  -0.610  26.3428  4.3405  18.4444
 CSO  OXT  O  OC    -1  -0.594  25.5406  5.7860  16.9420
 CSO  OD   O  OH1    0  -0.743  22.4221  2.3716  20.0942
 CSO  H    H  HNH2   0   0.335  22.9873  6.3560  18.4155
 CSO  HN2  H  HNH2   0   0.324  23.2029  5.8126  16.9232
 CSO  HA   H  HCH1   0   0.220  23.9724  4.5932  19.4086
 CSO  HB2  H  HCH2   0   0.257  23.5616  3.1475  16.7566
 CSO  HB3  H  HCH2   0   0.267  24.4896  2.4976  18.1006
 CSO  HD   H  HOH1   0   0.472  22.8793  1.5386  20.2665

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
 CSO  N   CA   single  1.458  0.019  1.458
 CSO  N   H    single  0.860  0.020  0.860
 CSO  N   HN2  single  0.890  0.020  1.040
 CSO  CA  CB   single  1.530  0.020  1.530
 CSO  CA  C    single  1.525  0.021  1.525
 CSO  CA  HA   single  0.970  0.020  0.970
 CSO  CB  SG   single  1.803  0.020  1.803
 CSO  CB  HB2  single  0.970  0.020  1.090
 CSO  CB  HB3  single  0.970  0.020  1.090
 CSO  SG  OD   single  1.668  0.020  1.668
 CSO  C   O    deloc   1.231  0.020  1.231
 CSO  C   OXT  deloc   1.246  0.020  1.246
 CSO  OD  HD   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
 CSO  HN2  N   H    104.53  3.000
 CSO  HN2  N   CA   107.30  3.000
 CSO  H    N   CA   114.00  3.000
 CSO  HA   CA  C    109.00  3.000
 CSO  HA   CA  CB   109.00  3.000
 CSO  C    CA  CB   110.10  1.900
 CSO  HA   CA  N    110.00  3.000
 CSO  C    CA  N    111.00  2.800
 CSO  CB   CA  N    110.50  1.700
 CSO  HB3  CB  HB2  106.98  3.000
 CSO  HB3  CB  SG   108.93  3.000
 CSO  HB2  CB  SG   103.82  3.000
 CSO  HB3  CB  CA   110.98  3.000
 CSO  HB2  CB  CA   110.35  3.000
 CSO  SG   CB  CA   115.27  3.000
 CSO  OD   SG  CB   101.76  3.000
 CSO  OXT  C   O    127.29  3.000
 CSO  OXT  C   CA   116.87  3.000
 CSO  O    C   CA   120.80  1.700
 CSO  HD   OD  SG   108.39  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
 CSO  Var_01  HB2  CB  SG  OD  173.35  30.0  1

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
 CSO  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
 CSO  plan-1  CA   0.020
 CSO  plan-1  C    0.020
 CSO  plan-1  O    0.020
 CSO  plan-1  OXT  0.020

