# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 04:32:17 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: S-(hydroxyarsanyl)-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CS[As]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
 CZZ  CZZ  S-(hydroxyarsanyl)-L-cysteine  L-peptide  16  9  .  2022-03-15  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CZZ
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
 CZZ  N     N   NH2   0  -0.791  22.4130  55.5502  65.1548
 CZZ  CA    C   CH1   0  -0.176  21.4918  54.4487  64.9452
 CZZ  CB    C   CH2   0  -0.578  20.9234  54.5725  63.5327
 CZZ  SG    S   S2    0  -0.200  19.8867  53.1599  63.0172
 CZZ  AS    AS  AS    0   0.470  18.1155  53.2885  64.3387
 CZZ  O1    O   O     0  -0.778  17.5508  54.8708  63.7499
 CZZ  C     C   C     0   0.542  22.2519  53.1367  65.0539
 CZZ  O     O   O     0  -0.434  23.2794  52.9066  64.4701
 CZZ  OXT   O   OH1   0  -0.582  21.6505  52.2725  65.8575
 CZZ  H     H   HNH2  0   0.360  22.7624  55.5361  66.1054
 CZZ  H2    H   HNH2  0   0.361  21.9019  56.4203  65.0667
 CZZ  HCA   H   HCH1  0   0.253  20.6589  54.4312  65.6600
 CZZ  HCB1  H   HCH2  0   0.298  20.3531  55.4967  63.4406
 CZZ  HCB2  H   HCH2  0   0.298  21.7391  54.6079  62.8088
 CZZ  HO1   H   H     0   0.475  16.8368  55.2053  64.3099
 CZZ  HXT   H   HOH1  0   0.480  22.1446  51.4383  65.8786

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
 CZZ  N    CA    single  1.458  0.019  1.458
 CZZ  N    H     single  0.860  0.020  0.860
 CZZ  N    H2    single  0.890  0.020  1.040
 CZZ  CA   CB    single  1.530  0.020  1.530
 CZZ  CA   C     single  1.525  0.021  1.525
 CZZ  CA   HCA   single  0.970  0.020  1.090
 CZZ  CB   SG    single  1.826  0.020  1.826
 CZZ  CB   HCB1  single  0.970  0.020  1.090
 CZZ  CB   HCB2  single  0.970  0.020  1.090
 CZZ  SG   AS    single  2.214  0.020  2.214
 CZZ  AS   O1    single  1.780  0.020  1.780
 CZZ  O1   HO1   single  0.850  0.020  0.980
 CZZ  C    O     double  1.231  0.020  1.231
 CZZ  C    OXT   single  1.324  0.020  1.324
 CZZ  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
 CZZ  H2    N    H     105.53  3.000
 CZZ  H2    N    CA    108.61  3.000
 CZZ  H     N    CA    114.00  3.000
 CZZ  HCA   CA   C     108.60  3.000
 CZZ  HCA   CA   CB    108.73  3.000
 CZZ  C     CA   CB    110.10  1.900
 CZZ  HCA   CA   N     113.56  3.000
 CZZ  C     CA   N     111.00  2.800
 CZZ  CB    CA   N     110.50  1.700
 CZZ  HCB2  CB   HCB1  107.91  3.000
 CZZ  HCB2  CB   SG    105.20  3.000
 CZZ  HCB1  CB   SG    109.57  3.000
 CZZ  HCB2  CB   CA    109.75  3.000
 CZZ  HCB1  CB   CA    109.98  3.000
 CZZ  SG    CB   CA    114.17  3.000
 CZZ  AS    SG   CB    103.93  3.000
 CZZ  O1    AS   SG     96.20  3.000
 CZZ  HO1   O1   AS    110.50  3.000
 CZZ  OXT   C    O     123.85  3.000
 CZZ  OXT   C    CA    112.30  3.000
 CZZ  O     C    CA    120.80  1.700
 CZZ  HXT   OXT  C     110.07  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
 CZZ  CONST_01  HXT   OXT  C   CA  180.00   0.0  0
 CZZ  Var_01    HCB1  CB   SG  AS  -57.00  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
 CZZ  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
 CZZ  plan-1  CA   0.020
 CZZ  plan-1  C    0.020
 CZZ  plan-1  O    0.020
 CZZ  plan-1  OXT  0.020
 CZZ  plan-1  HXT  0.020

