# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 17:18:17 2022
#   Inital geometry file: a 43 line input string
#   Ligand name: 3-(oxidosulfanyl)-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](C[S@@H]=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
 CSX  CSX  3-(oxidosulfanyl)-L-alanine  L-peptide  14  8  .  2012-08-28  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CSX
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
 CSX  N    N  NH2    0  -0.807  41.4104  31.7651  57.7434
 CSX  CA   C  CH1    0  -0.211  42.0628  32.9972  57.3377
 CSX  CB   C  CH2    0  -0.601  41.3738  33.5379  56.0935
 CSX  SG   S  S3     0   0.532  42.1852  35.0280  55.4047
 CSX  C    C  C      0   0.438  42.0568  34.0426  58.4723
 CSX  O    O  O      0  -0.581  41.9691  33.6316  59.6401
 CSX  OXT  O  OC    -1  -0.599  42.1866  35.2281  58.0946
 CSX  OD   O  O      0  -0.808  41.8865  35.0258  53.9162
 CSX  H    H  HNH2   0   0.339  41.6083  31.6173  58.7250
 CSX  H2   H  HNH2   0   0.338  41.7994  30.9797  57.2390
 CSX  HA   H  HCH1   0   0.221  43.1264  32.8426  57.0855
 CSX  HB2  H  HCH2   0   0.279  41.4490  32.8208  55.2731
 CSX  HB3  H  HCH2   0   0.277  40.3173  33.7402  56.2736
 CSX  HG   H  HSH1   0   0.184  41.3334  35.9130  55.9831

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
 CSX  N   CA   single  1.458  0.019  1.458
 CSX  N   H    single  0.860  0.020  0.860
 CSX  N   H2   single  0.890  0.020  1.040
 CSX  CA  CB   single  1.530  0.020  1.530
 CSX  CA  C    single  1.525  0.021  1.525
 CSX  CA  HA   single  0.970  0.020  0.970
 CSX  CB  SG   single  1.831  0.020  1.831
 CSX  CB  HB2  single  0.970  0.020  1.090
 CSX  CB  HB3  single  0.970  0.020  1.090
 CSX  SG  OD   double  1.518  0.020  1.518
 CSX  SG  HG   single  1.200  0.020  1.300
 CSX  C   O    deloc   1.231  0.020  1.231
 CSX  C   OXT  deloc   1.251  0.020  1.251

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
 CSX  H2   N   H    107.17  3.000
 CSX  H2   N   CA   110.29  3.000
 CSX  H    N   CA   114.00  3.000
 CSX  HA   CA  C    109.00  3.000
 CSX  HA   CA  CB   109.00  3.000
 CSX  C    CA  CB   110.10  1.900
 CSX  HA   CA  N    110.00  3.000
 CSX  C    CA  N    111.00  2.800
 CSX  CB   CA  N    110.50  1.700
 CSX  HB3  CB  HB2  108.22  3.000
 CSX  HB3  CB  SG   109.90  3.000
 CSX  HB2  CB  SG   102.78  3.000
 CSX  HB3  CB  CA   111.69  3.000
 CSX  HB2  CB  CA   110.47  3.000
 CSX  SG   CB  CA   113.33  3.000
 CSX  HG   SG  OD   107.18  3.000
 CSX  HG   SG  CB    95.29  3.000
 CSX  OD   SG  CB   106.29  3.000
 CSX  OXT  C   O    127.25  3.000
 CSX  OXT  C   CA   114.81  3.000
 CSX  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
 CSX  Var_01  OD  SG  CB  CA  152.14  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
 CSX  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
 CSX  plan-1  CA   0.020
 CSX  plan-1  C    0.020
 CSX  plan-1  O    0.020
 CSX  plan-1  OXT  0.020
 CSX  plan-2  CB   0.020
 CSX  plan-2  SG   0.020
 CSX  plan-2  OD   0.020
 CSX  plan-2  HG   0.020

