# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 02:39:07 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: S-(dihydroxyarsanyl)-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CS[As](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
 CZ2  CZ2  S-(dihydroxyarsanyl)-L-cysteine  L-peptide  18  10  .  2022-09-22  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CZ2
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
 CZ2  N    N   NH2   0  -0.780   0.9226  -1.0822  -0.8111
 CZ2  CA   C   CH1   0  -0.189   1.7221   0.0585  -0.4287
 CZ2  CB   C   CH2   0  -0.564   1.0325   0.8024   0.7155
 CZ2  SG   S   S2    0  -0.249  -0.5570   1.5203   0.2080
 CZ2  C    C   C     0   0.534   3.1409  -0.3187  -0.0177
 CZ2  O    O   O     0  -0.431   3.5135  -1.4461   0.1838
 CZ2  AS   AS  AS    0   0.857  -1.7184  -0.2700  -0.5520
 CZ2  O1   O   OH1   0  -0.804  -1.6269  -1.2963   0.8974
 CZ2  O2   O   OH1   0  -0.815  -3.2315   0.5401  -0.0413
 CZ2  OXT  O   OH1   0  -0.588   3.9148   0.7487   0.1108
 CZ2  H2   H   HNH2  0   0.381   1.1169  -1.3620  -1.7637
 CZ2  H    H   HNH2  0   0.367   1.1373  -1.8805  -0.2240
 CZ2  HCA  H   HCH1  0   0.293   1.7916   0.7388  -1.2810
 CZ2  HB2  H   HCH2  0   0.278   0.8820   0.1352   1.5660
 CZ2  HB3  H   HCH2  0   0.297   1.6303   1.6468   1.0587
 CZ2  HO1  H   HOH1  0   0.463  -1.0281  -2.0359   0.7411
 CZ2  HO2  H   HOH1  0   0.464  -3.9432   0.3024  -0.6482
 CZ2  HXT  H   HOH1  0   0.486   4.8021   0.4893   0.4029

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
 CZ2  N    CA   single  1.458  0.019  1.458
 CZ2  N    H2   single  0.890  0.020  1.040
 CZ2  N    H    single  0.860  0.020  0.860
 CZ2  CA   CB   single  1.530  0.020  1.530
 CZ2  CA   C    single  1.525  0.021  1.525
 CZ2  CA   HCA  single  0.970  0.020  1.090
 CZ2  CB   SG   single  1.816  0.020  1.816
 CZ2  CB   HB2  single  0.970  0.020  1.090
 CZ2  CB   HB3  single  0.970  0.020  1.090
 CZ2  SG   AS   single  2.265  0.020  2.265
 CZ2  C    O    double  1.231  0.020  1.231
 CZ2  C    OXT  single  1.325  0.020  1.325
 CZ2  AS   O1   single  1.778  0.020  1.778
 CZ2  AS   O2   single  1.791  0.020  1.791
 CZ2  O1   HO1  single  0.850  0.020  0.980
 CZ2  O2   HO2  single  0.850  0.020  0.980
 CZ2  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
 CZ2  H    N    H2   106.66  3.000
 CZ2  H    N    CA   114.00  3.000
 CZ2  H2   N    CA   111.19  3.000
 CZ2  HCA  CA   C    107.76  3.000
 CZ2  HCA  CA   CB   108.03  3.000
 CZ2  C    CA   CB   110.10  1.900
 CZ2  HCA  CA   N    108.68  3.000
 CZ2  C    CA   N    111.00  2.800
 CZ2  CB   CA   N    110.50  1.700
 CZ2  HB3  CB   HB2  107.69  3.000
 CZ2  HB3  CB   SG   105.18  3.000
 CZ2  HB2  CB   SG   109.80  3.000
 CZ2  HB3  CB   CA   111.41  3.000
 CZ2  HB2  CB   CA   110.35  3.000
 CZ2  SG   CB   CA   112.20  3.000
 CZ2  AS   SG   CB   103.30  3.000
 CZ2  OXT  C    O    123.87  3.000
 CZ2  OXT  C    CA   111.75  3.000
 CZ2  O    C    CA   120.80  1.700
 CZ2  O2   AS   O1    94.13  3.000
 CZ2  O2   AS   SG    88.85  3.000
 CZ2  O1   AS   SG    98.99  3.000
 CZ2  HO1  O1   AS   110.03  3.000
 CZ2  HO2  O2   AS   109.42  3.000
 CZ2  HXT  OXT  C    110.38  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
 CZ2  CONST_01  HXT  OXT  C   CA  180.00   0.0  0
 CZ2  Var_01    O1   AS   SG  CB   56.06  30.0  3
 CZ2  Var_02    HB2  CB   SG  AS  -66.14  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
 CZ2  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
 CZ2  plan-1  CA   0.020
 CZ2  plan-1  C    0.020
 CZ2  plan-1  O    0.020
 CZ2  plan-1  OXT  0.020
 CZ2  plan-1  HXT  0.020

