# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 10:25:13 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  15  9  .  2022-03-15  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.841  22.7977  55.5015  65.0376
 CZZ  CA    C   CH1    0  -0.149  21.6054  54.7024  64.8266
 CZZ  CB    C   CH2    0  -0.585  21.1676  54.9311  63.3763
 CZZ  SG    S   S2     0  -0.038  19.4838  54.4222  62.8596
 CZZ  AS    AS  AS     0   0.214  18.5818  53.2539  64.5266
 CZZ  O1    O   O      0  -0.796  16.9796  54.0581  64.1950
 CZZ  C     C   C      0   0.329  21.8624  53.2148  65.1140
 CZZ  O     O   O      0  -0.325  22.9504  52.8799  65.6032
 CZZ  OXT   O   OC    -1  -0.835  20.9163  52.4421  64.8227
 CZZ  H     H   HNH2   0   0.360  23.3152  55.1338  65.8238
 CZZ  H2    H   HNH2   0   0.346  22.5408  56.4538  65.2586
 CZZ  HCA   H   HCH1   0   0.257  20.7739  55.0129  65.4818
 CZZ  HCB1  H   HCH2   0   0.334  21.2028  56.0040  63.1811
 CZZ  HCB2  H   HCH2   0   0.275  21.8769  54.4622  62.6930
 CZZ  HO1   H   H      0   0.454  16.2785  53.4981  64.5504

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  1.833  0.020  1.833
 CZZ  CB  HCB1  single  0.970  0.020  1.090
 CZZ  CB  HCB2  single  0.970  0.020  1.090
 CZZ  SG  AS    single  2.227  0.020  2.227
 CZZ  AS  O1    single  1.823  0.020  1.823
 CZZ  O1  HO1   single  0.850  0.020  0.980
 CZZ  C   O     deloc   1.231  0.020  1.231
 CZZ  C   OXT   deloc   1.256  0.020  1.256

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     107.63  3.000
 CZZ  H2    N   CA    110.00  3.000
 CZZ  H     N   CA    114.00  3.000
 CZZ  HCA   CA  C     106.70  3.000
 CZZ  HCA   CA  CB    107.74  3.000
 CZZ  C     CA  CB    110.10  1.900
 CZZ  HCA   CA  N     112.21  3.000
 CZZ  C     CA  N     111.00  2.800
 CZZ  CB    CA  N     110.50  1.700
 CZZ  HCB2  CB  HCB1  106.84  3.000
 CZZ  HCB2  CB  SG    107.54  3.000
 CZZ  HCB1  CB  SG    104.60  3.000
 CZZ  HCB2  CB  CA    110.05  3.000
 CZZ  HCB1  CB  CA    107.88  3.000
 CZZ  SG    CB  CA    119.20  3.000
 CZZ  AS    SG  CB    107.86  3.000
 CZZ  O1    AS  SG     89.33  3.000
 CZZ  HO1   O1  AS    108.38  3.000
 CZZ  OXT   C   O     125.93  3.000
 CZZ  OXT   C   CA    115.23  3.000
 CZZ  O     C   CA    120.80  1.700

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  Var_01  HCB1  CB  SG  AS  -129.49  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

