# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 00:57:33 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: S-arsono-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CS[As](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
 CSR  CSR  'S-arsono-L-cysteine      '  L-peptide  18  11  .  2022-07-24  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_CSR
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
 CSR  N    N   NH2    0  -0.783   2.2247   1.2351   1.3068
 CSR  CA   C   CH1    0  -0.211   1.9541   0.1847   0.3532
 CSR  CB   C   CH2    0  -0.602   1.1392   0.6165  -0.8715
 CSR  SG   S   S2     0  -0.164  -0.4573   1.4375  -0.4732
 CSR  AS   AS  AS     0   1.339  -1.6143  -0.3039   0.1237
 CSR  O1   O   O      0  -0.768  -1.3556  -0.6187   1.8078
 CSR  O2   O   O      0  -0.767  -3.1851   0.4155   0.0142
 CSR  O3   O   O      0  -0.735  -1.3722  -1.6713  -0.6838
 CSR  C    C   C      0   0.414   3.2655  -0.4432  -0.1959
 CSR  O    O   O      0  -0.593   4.3182   0.1958  -0.0240
 CSR  OXT  O   OC    -1  -0.608   3.1271  -1.5247  -0.7975
 CSR  H    H   HNH2   0   0.333   2.8940   1.8811   0.9082
 CSR  H2   H   HNH2   0   0.333   1.3818   1.7619   1.5037
 CSR  HA   H   HCH1   0   0.232   1.4031  -0.6137   0.8614
 CSR  HB2  H   HCH2   0   0.301   1.6723   1.3864  -1.4348
 CSR  HB3  H   HCH2   0   0.294   0.9460  -0.2165  -1.5452
 CSR  HO1  H   H      0   0.490  -1.4427   0.1669   2.3666
 CSR  HO2  H   H      0   0.496  -3.8968  -0.2093   0.2214

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
 CSR  N   CA   single  1.458  0.019  1.458
 CSR  N   H    single  0.860  0.020  0.860
 CSR  N   H2   single  0.890  0.020  1.040
 CSR  CA  CB   single  1.530  0.020  1.530
 CSR  CA  C    single  1.525  0.021  1.525
 CSR  CA  HA   single  0.970  0.020  0.970
 CSR  CB  SG   single  1.839  0.020  1.839
 CSR  CB  HB2  single  0.970  0.020  1.090
 CSR  CB  HB3  single  0.970  0.020  1.090
 CSR  SG  AS   single  2.174  0.020  2.174
 CSR  AS  O1   single  1.733  0.020  1.733
 CSR  AS  O2   single  1.731  0.020  1.731
 CSR  AS  O3   double  1.606  0.020  1.606
 CSR  O1  HO1  single  0.850  0.020  0.980
 CSR  O2  HO2  single  0.850  0.020  0.980
 CSR  C   O    deloc   1.231  0.020  1.231
 CSR  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
 CSR  H2   N   H    107.15  3.000
 CSR  H2   N   CA   110.53  3.000
 CSR  H    N   CA   114.00  3.000
 CSR  HA   CA  C    109.00  3.000
 CSR  HA   CA  CB   109.00  3.000
 CSR  C    CA  CB   110.10  1.900
 CSR  HA   CA  N    110.00  3.000
 CSR  C    CA  N    111.00  2.800
 CSR  CB   CA  N    110.50  1.700
 CSR  HB3  CB  HB2  107.86  3.000
 CSR  HB3  CB  SG   108.76  3.000
 CSR  HB2  CB  SG   102.74  3.000
 CSR  HB3  CB  CA   111.91  3.000
 CSR  HB2  CB  CA   110.54  3.000
 CSR  SG   CB  CA   114.47  3.000
 CSR  AS   SG  CB    99.43  3.000
 CSR  O3   AS  O2   117.30  3.000
 CSR  O3   AS  O1   108.14  3.000
 CSR  O2   AS  O1   105.81  3.000
 CSR  O3   AS  SG   117.62  3.000
 CSR  O2   AS  SG    97.63  3.000
 CSR  O1   AS  SG   109.44  3.000
 CSR  HO1  O1  AS   113.59  3.000
 CSR  HO2  O2  AS   112.63  3.000
 CSR  OXT  C   O    127.39  3.000
 CSR  OXT  C   CA   115.33  3.000
 CSR  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
 CSR  Var_01  O1   AS  SG  CB   86.62  30.0  3
 CSR  Var_02  HB2  CB  SG  AS  164.96  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
 CSR  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
 CSR  plan-1  CA   0.020
 CSR  plan-1  C    0.020
 CSR  plan-1  O    0.020
 CSR  plan-1  OXT  0.020

