# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 08:42:49 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  17  10  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

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  -0.799   0.8755  -1.0165  -0.8215
 CZ2  CA   C   CH1    0  -0.191   1.7045   0.1135  -0.4256
 CZ2  CB   C   CH2    0  -0.553   1.0109   0.8682   0.7006
 CZ2  SG   S   S2     0  -0.276  -0.6154   1.5336   0.2188
 CZ2  C    C   C      0   0.405   3.1327  -0.2820   0.0406
 CZ2  O    O   O      0  -0.596   3.3573  -1.4939   0.2205
 CZ2  AS   AS  AS     0   0.839  -1.7032  -0.3045  -0.5286
 CZ2  O1   O   OH1    0  -0.809  -1.5703  -1.3464   0.9099
 CZ2  O2   O   OH1    0  -0.822  -3.2577   0.4138   0.0205
 CZ2  OXT  O   OC    -1  -0.608   3.9197   0.6659   0.2197
 CZ2  H2   H   HNH2   0   0.367   0.9791  -1.2007  -1.8114
 CZ2  H    H   HNH2   0   0.354   1.2416  -1.8418  -0.3542
 CZ2  HCA  H   HCH1   0   0.239   1.7957   0.7956  -1.2747
 CZ2  HB2  H   HCH2   0   0.258   0.8884   0.2261   1.5757
 CZ2  HB3  H   HCH2   0   0.277   1.6017   1.7323   1.0037
 CZ2  HO1  H   HOH1   0   0.457  -0.8158  -1.9371   0.8048
 CZ2  HO2  H   HOH1   0   0.458  -3.9567   0.1578  -0.5931

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  1.822  0.020  1.822
 CZ2  CB  HB2  single  0.970  0.020  1.090
 CZ2  CB  HB3  single  0.970  0.020  1.090
 CZ2  SG  AS   single  2.263  0.020  2.263
 CZ2  C   O    deloc   1.231  0.020  1.231
 CZ2  C   OXT  deloc   1.245  0.020  1.245
 CZ2  AS  O1   single  1.781  0.020  1.781
 CZ2  AS  O2   single  1.798  0.020  1.798
 CZ2  O1  HO1  single  0.850  0.020  0.980
 CZ2  O2  HO2  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   105.36  3.000
 CZ2  H    N   CA   114.00  3.000
 CZ2  H2   N   CA   110.41  3.000
 CZ2  HCA  CA  C    108.38  3.000
 CZ2  HCA  CA  CB   107.65  3.000
 CZ2  C    CA  CB   110.10  1.900
 CZ2  HCA  CA  N    108.70  3.000
 CZ2  C    CA  N    111.00  2.800
 CZ2  CB   CA  N    110.50  1.700
 CZ2  HB3  CB  HB2  107.70  3.000
 CZ2  HB3  CB  SG   105.54  3.000
 CZ2  HB2  CB  SG   109.06  3.000
 CZ2  HB3  CB  CA   110.59  3.000
 CZ2  HB2  CB  CA   110.63  3.000
 CZ2  SG   CB  CA   113.08  3.000
 CZ2  AS   SG  CB   102.69  3.000
 CZ2  OXT  C   O    127.30  3.000
 CZ2  OXT  C   CA   115.50  3.000
 CZ2  O    C   CA   120.80  1.700
 CZ2  O2   AS  O1    92.95  3.000
 CZ2  O2   AS  SG    89.44  3.000
 CZ2  O1   AS  SG    99.94  3.000
 CZ2  HO1  O1  AS   109.19  3.000
 CZ2  HO2  O2  AS   109.04  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  Var_01  O1   AS  SG  CB   56.41  30.0  3
 CZ2  Var_02  HB2  CB  SG  AS  -68.46  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

