# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 01:57:32 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  19  11  .  2022-07-24  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.771   2.3153   1.3416   1.2227
 CSR  CA   C   CH1   0  -0.214   2.0094   0.2250   0.3702
 CSR  CB   C   CH2   0  -0.620   1.1838   0.5539  -0.8885
 CSR  SG   S   S2    0  -0.137  -0.3883   1.4036  -0.5016
 CSR  AS   AS  AS    0   1.343  -1.5803  -0.3272   0.0823
 CSR  O1   O   O     0  -0.765  -1.2790  -0.6775   1.7510
 CSR  O2   O   O     0  -0.763  -3.1288   0.4364   0.0167
 CSR  O3   O   O     0  -0.728  -1.3653  -1.6770  -0.7601
 CSR  C    C   C     0   0.555   3.3005  -0.4425  -0.0775
 CSR  O    O   O     0  -0.426   4.3930   0.0498   0.0221
 CSR  OXT  O   OH1   0  -0.589   3.0692  -1.6316  -0.6156
 CSR  H    H   HNH2  0   0.352   2.7694   2.0805   0.6998
 CSR  H2   H   HNH2  0   0.358   1.4609   1.7325   1.5979
 CSR  HA   H   HCH1  0   0.290   1.4618  -0.5142   0.9629
 CSR  HB2  H   HCH2  0   0.324   1.7183   1.2707  -1.5157
 CSR  HB3  H   HCH2  0   0.310   0.9735  -0.3239  -1.4978
 CSR  HO1  H   H     0   0.493  -1.4012   0.0828   2.3381
 CSR  HO2  H   H     0   0.500  -3.8578  -0.1754   0.2023
 CSR  HXT  H   HOH1  0   0.486   3.8991  -2.0308  -0.9184

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  1.828  0.020  1.828
 CSR  CB   HB2  single  0.970  0.020  1.090
 CSR  CB   HB3  single  0.970  0.020  1.090
 CSR  SG   AS   single  2.181  0.020  2.181
 CSR  AS   O1   single  1.731  0.020  1.731
 CSR  AS   O2   single  1.728  0.020  1.728
 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    double  1.231  0.020  1.231
 CSR  C    OXT  single  1.325  0.020  1.325
 CSR  OXT  HXT  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
 CSR  H2   N    H    106.76  3.000
 CSR  H2   N    CA   109.89  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  107.59  3.000
 CSR  HB3  CB   SG   109.08  3.000
 CSR  HB2  CB   SG   103.73  3.000
 CSR  HB3  CB   CA   112.86  3.000
 CSR  HB2  CB   CA   110.31  3.000
 CSR  SG   CB   CA   112.77  3.000
 CSR  AS   SG   CB    99.08  3.000
 CSR  O3   AS   O2   118.14  3.000
 CSR  O3   AS   O1   108.20  3.000
 CSR  O2   AS   O1   106.37  3.000
 CSR  O3   AS   SG   116.97  3.000
 CSR  O2   AS   SG    97.41  3.000
 CSR  O1   AS   SG   108.87  3.000
 CSR  HO1  O1   AS   113.80  3.000
 CSR  HO2  O2   AS   112.81  3.000
 CSR  OXT  C    O    124.02  3.000
 CSR  OXT  C    CA   111.41  3.000
 CSR  O    C    CA   120.80  1.700
 CSR  HXT  OXT  C    110.30  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
 CSR  CONST_01  HXT  OXT  C   CA  180.00   0.0  0
 CSR  Var_01    O1   AS   SG  CB   84.43  30.0  3
 CSR  Var_02    HB2  CB   SG  AS  160.55  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
 CSR  plan-1  HXT  0.020

