# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 01:02:04 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: S-selanyl-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CS[SeH])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
 CSZ  CSZ  'S-selanyl-L-cysteine     '  L-peptide  14  8  .  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_CSZ
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
 CSZ  N    N   NH2    0  -0.786  38.0774  72.1725  43.9368
 CSZ  CA   C   CH1    0  -0.199  37.7181  72.1723  42.5347
 CSZ  C    C   C      0   0.408  37.4634  73.6053  42.0042
 CSZ  O    O   O      0  -0.616  37.2142  73.6849  40.7842
 CSZ  CB   C   CH2    0  -0.571  36.5369  71.2731  42.1666
 CSZ  SG   S   S2     0  -0.096  34.9461  71.8235  42.8754
 CSZ  SE   SE  SE     0  -0.197  34.8293  70.8563  44.8419
 CSZ  OXT  O   OC    -1  -0.596  37.5167  74.5430  42.8186
 CSZ  H    H   HNH2   0   0.335  38.0169  71.2364  44.3173
 CSZ  H2   H   HNH2   0   0.331  37.4293  72.7522  44.4534
 CSZ  HA   H   HCH1   0   0.231  38.5679  71.7708  41.9654
 CSZ  HB2  H   HCH2   0   0.277  36.3757  71.2913  41.0877
 CSZ  HB3  H   HCH2   0   0.278  36.7052  70.2349  42.4558
 CSZ  HE   H   H      0   0.202  34.0975  69.6645  44.4246

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
 CSZ  N   CA   single  1.458  0.019  1.458
 CSZ  N   H    single  0.860  0.020  0.860
 CSZ  N   H2   single  0.868  0.020  1.013
 CSZ  CA  C    single  1.525  0.021  1.525
 CSZ  CA  CB   single  1.530  0.020  1.530
 CSZ  CA  HA   single  0.970  0.020  0.970
 CSZ  C   O    deloc   1.231  0.020  1.231
 CSZ  C   OXT  deloc   1.243  0.020  1.243
 CSZ  CB  SG   single  1.826  0.020  1.826
 CSZ  CB  HB2  single  0.939  0.020  1.096
 CSZ  CB  HB3  single  0.939  0.020  1.096
 CSZ  SG  SE   single  2.195  0.020  2.195
 CSZ  HE  SE   single  1.444  0.020  1.000

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
 CSZ  H2   N   H    107.44  3.000
 CSZ  H2   N   CA   109.62  3.000
 CSZ  H    N   CA   114.00  3.000
 CSZ  HA   CA  CB   109.00  3.000
 CSZ  HA   CA  C    109.00  3.000
 CSZ  CB   CA  C    110.10  1.900
 CSZ  HA   CA  N    110.00  3.000
 CSZ  CB   CA  N    110.50  1.700
 CSZ  C    CA  N    111.00  2.800
 CSZ  OXT  C   O    126.94  3.000
 CSZ  OXT  C   CA   117.80  3.000
 CSZ  O    C   CA   120.80  1.700
 CSZ  HB3  CB  HB2  107.51  3.000
 CSZ  HB3  CB  SG   108.56  3.000
 CSZ  HB2  CB  SG   104.48  3.000
 CSZ  HB3  CB  CA   112.12  3.000
 CSZ  HB2  CB  CA   110.02  3.000
 CSZ  SG   CB  CA   113.71  3.000
 CSZ  SE   SG  CB   105.15  3.000
 CSZ  HE   SE  SG    97.49  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
 CSZ  Var_01  HB2  CB  SG  SE  151.36  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
 CSZ  chir_01  CA  N  C  CB  positiv

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
 CSZ  plan-1  CA   0.020
 CSZ  plan-1  C    0.020
 CSZ  plan-1  O    0.020
 CSZ  plan-1  OXT  0.020

