# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 20:35:07 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: S-(dimethylarsanyl)-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[As](C)SC[C@H](N)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
 CAS  CAS  S-(dimethylarsanyl)-L-cysteine  L-peptide  21  10  .  2022-07-24  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_CAS
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
 CAS  N     N   NH2    0  -0.788   0.2821  -1.4376  -1.8868
 CAS  CA    C   CH1    0  -0.187  -0.5465  -0.2884  -2.1807
 CAS  CB    C   CH2    0  -0.567  -0.5696   0.7974  -1.0958
 CAS  C     C   C      0   0.404  -0.1027   0.4035  -3.4930
 CAS  O     O   O      0  -0.602   1.0772   0.2362  -3.8532
 CAS  OXT   O   OC    -1  -0.617  -0.9636   1.1130  -4.0503
 CAS  SG    S   S2     0  -0.237  -1.1533   0.2037   0.5324
 CAS  AS    AS  AS     0   0.430   0.7608  -0.2604   1.6113
 CAS  CE1   C   CH3    0  -0.884   0.2797   0.5585   3.3312
 CAS  CE2   C   CH3    0  -0.889   0.3598  -2.1171   2.1177
 CAS  H     H   HNH2   0   0.330   1.2524  -1.1538  -1.8346
 CAS  H2    H   HNH2   0   0.333   0.0303  -1.8282  -0.9865
 CAS  HA    H   HCH1   0   0.216  -1.5744  -0.6404  -2.3132
 CAS  HB2   H   HCH2   0   0.270  -1.2531   1.5973  -1.3825
 CAS  HB3   H   HCH2   0   0.263   0.4209   1.2432  -0.9760
 CAS  HE11  H   HCH3   0   0.253   1.0316   0.2890   4.0750
 CAS  HE12  H   HCH3   0   0.255   0.2667   1.6436   3.2334
 CAS  HE13  H   HCH3   0   0.254  -0.6954   0.2213   3.6841
 CAS  HE21  H   HCH3   0   0.254   0.4403  -2.7711   1.2493
 CAS  HE22  H   HCH3   0   0.254   1.0857  -2.4481   2.8628
 CAS  HE23  H   HCH3   0   0.255  -0.6406  -2.2100   2.5403

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
 CAS  N    CA    single  1.458  0.019  1.458
 CAS  N    H     single  0.860  0.020  0.860
 CAS  N    H2    single  0.890  0.020  1.040
 CAS  CA   CB    single  1.530  0.020  1.530
 CAS  CA   C     single  1.525  0.021  1.525
 CAS  CA   HA    single  0.970  0.020  0.970
 CAS  CB   SG    single  1.829  0.020  1.829
 CAS  CB   HB2   single  0.970  0.020  1.090
 CAS  CB   HB3   single  0.970  0.020  1.090
 CAS  C    O     deloc   1.231  0.020  1.231
 CAS  C    OXT   deloc   1.247  0.020  1.247
 CAS  SG   AS    single  2.246  0.020  2.246
 CAS  AS   CE1   single  1.965  0.020  1.965
 CAS  AS   CE2   single  1.966  0.020  1.966
 CAS  CE1  HE11  single  0.970  0.020  1.090
 CAS  CE1  HE12  single  0.970  0.020  1.090
 CAS  CE1  HE13  single  0.970  0.020  1.090
 CAS  CE2  HE21  single  0.970  0.020  1.090
 CAS  CE2  HE22  single  0.970  0.020  1.090
 CAS  CE2  HE23  single  0.970  0.020  1.090

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
 CAS  H2    N    H     107.49  3.000
 CAS  H2    N    CA    110.14  3.000
 CAS  H     N    CA    114.00  3.000
 CAS  HA    CA   C     109.00  3.000
 CAS  HA    CA   CB    109.00  3.000
 CAS  C     CA   CB    110.10  1.900
 CAS  HA    CA   N     110.00  3.000
 CAS  C     CA   N     111.00  2.800
 CAS  CB    CA   N     110.50  1.700
 CAS  HB3   CB   HB2   107.32  3.000
 CAS  HB3   CB   SG    108.91  3.000
 CAS  HB2   CB   SG    105.79  3.000
 CAS  HB3   CB   CA    110.63  3.000
 CAS  HB2   CB   CA    110.03  3.000
 CAS  SG    CB   CA    113.86  3.000
 CAS  OXT   C    O     126.98  3.000
 CAS  OXT   C    CA    115.79  3.000
 CAS  O     C    CA    120.80  1.700
 CAS  AS    SG   CB    102.87  3.000
 CAS  CE2   AS   CE1    96.79  3.000
 CAS  CE2   AS   SG     98.34  3.000
 CAS  CE1   AS   SG     97.22  3.000
 CAS  HE13  CE1  HE12  109.05  3.000
 CAS  HE13  CE1  HE11  108.61  3.000
 CAS  HE12  CE1  HE11  108.37  3.000
 CAS  HE13  CE1  AS    111.93  3.000
 CAS  HE12  CE1  AS    109.84  3.000
 CAS  HE11  CE1  AS    108.97  3.000
 CAS  HE23  CE2  HE22  108.65  3.000
 CAS  HE23  CE2  HE21  109.00  3.000
 CAS  HE22  CE2  HE21  108.23  3.000
 CAS  HE23  CE2  AS    111.57  3.000
 CAS  HE22  CE2  AS    109.06  3.000
 CAS  HE21  CE2  AS    110.26  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
 CAS  Var_01  CE1   AS   SG  CB   135.88  30.0  3
 CAS  Var_02  HE11  CE1  AS  SG   170.29  30.0  3
 CAS  Var_03  HE21  CE2  AS  SG    74.63  30.0  3
 CAS  Var_04  HB2   CB   SG  AS  -143.23  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
 CAS  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
 CAS  plan-1  CA   0.020
 CAS  plan-1  C    0.020
 CAS  plan-1  O    0.020
 CAS  plan-1  OXT  0.020

