# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 17:24:43 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  22  10  .  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_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  -0.775   0.0257  -1.6109  -2.4282
 CAS  CA    C   CH1   0  -0.208  -0.5221  -0.2795  -2.3550
 CAS  CB    C   CH2   0  -0.560  -0.1445   0.5147  -1.0878
 CAS  C     C   C     0   0.548  -0.0762   0.5195  -3.5654
 CAS  O     O   O     0  -0.433   0.8550   0.2285  -4.2710
 CAS  OXT   O   OH1   0  -0.591  -0.8180   1.6056  -3.7387
 CAS  SG    S   S2    0  -0.224  -0.8299  -0.3161   0.3881
 CAS  AS    AS  AS    0   0.455   0.9511  -0.4277   1.7538
 CAS  CE1   C   CH3   0  -0.886   0.3248   0.7857   3.1653
 CAS  CE2   C   CH3   0  -0.888   0.4421  -2.1114   2.6245
 CAS  H     H   HNH2  0   0.345   1.0365  -1.5742  -2.3700
 CAS  H2    H   HNH2  0   0.353  -0.2842  -2.1327  -1.6174
 CAS  HA    H   HCH1  0   0.282  -1.6135  -0.3524  -2.3966
 CAS  HB2   H   HCH2  0   0.282  -0.5285   1.5332  -1.1213
 CAS  HB3   H   HCH2  0   0.278   0.9430   0.5677  -1.0026
 CAS  HXT   H   HOH1  0   0.484  -0.4796   2.1234  -4.4846
 CAS  HE11  H   HCH3  0   0.253   1.0349   0.7652   3.9942
 CAS  HE12  H   HCH3  0   0.256   0.2772   1.8042   2.7807
 CAS  HE13  H   HCH3  0   0.254  -0.6588   0.4996   3.5383
 CAS  HE21  H   HCH3  0   0.258   0.5579  -2.9406   1.9274
 CAS  HE22  H   HCH3  0   0.259   1.1044  -2.2808   3.4751
 CAS  HE23  H   HCH3  0   0.257  -0.5861  -2.0891   2.9868

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  1.827  0.020  1.827
 CAS  CB   HB2   single  0.970  0.020  1.090
 CAS  CB   HB3   single  0.970  0.020  1.090
 CAS  C    O     double  1.231  0.020  1.231
 CAS  C    OXT   single  1.327  0.020  1.327
 CAS  OXT  HXT   single  0.850  0.020  0.980
 CAS  SG   AS    single  2.247  0.020  2.247
 CAS  AS   CE1   single  1.964  0.020  1.964
 CAS  AS   CE2   single  1.963  0.020  1.963
 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     106.13  3.000
 CAS  H2    N    CA    108.60  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   107.94  3.000
 CAS  HB3   CB   SG    109.43  3.000
 CAS  HB2   CB   SG    108.53  3.000
 CAS  HB3   CB   CA    109.45  3.000
 CAS  HB2   CB   CA    111.71  3.000
 CAS  SG    CB   CA    109.74  3.000
 CAS  OXT   C    O     123.63  3.000
 CAS  OXT   C    CA    111.77  3.000
 CAS  O     C    CA    120.80  1.700
 CAS  HXT   OXT  C     110.04  3.000
 CAS  AS    SG   CB    102.49  3.000
 CAS  CE2   AS   CE1    97.38  3.000
 CAS  CE2   AS   SG     96.12  3.000
 CAS  CE1   AS   SG     98.82  3.000
 CAS  HE13  CE1  HE12  109.06  3.000
 CAS  HE13  CE1  HE11  108.80  3.000
 CAS  HE12  CE1  HE11  108.30  3.000
 CAS  HE13  CE1  AS    111.81  3.000
 CAS  HE12  CE1  AS    109.74  3.000
 CAS  HE11  CE1  AS    109.06  3.000
 CAS  HE23  CE2  HE22  108.45  3.000
 CAS  HE23  CE2  HE21  109.17  3.000
 CAS  HE22  CE2  HE21  108.42  3.000
 CAS  HE23  CE2  AS    111.99  3.000
 CAS  HE22  CE2  AS    108.76  3.000
 CAS  HE21  CE2  AS    109.97  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  CONST_01  HXT   OXT  C   CA   180.00   0.0  0
 CAS  Var_01    CE1   AS   SG  CB   113.59  30.0  3
 CAS  Var_02    HE11  CE1  AS  SG   173.45  30.0  3
 CAS  Var_03    HE21  CE2  AS  SG    71.06  30.0  3
 CAS  Var_04    HB2   CB   SG  AS  -107.34  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
 CAS  plan-1  HXT  0.020

