# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 01:20:49 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  15  8  .  2022-09-22  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.774  37.9218  72.3288  44.0284
 CSZ  CA   C   CH1   0  -0.217  37.5612  72.2712  42.6305
 CSZ  C    C   C     0   0.561  37.2154  73.6573  42.1083
 CSZ  O    O   O     0  -0.439  36.2833  73.8851  41.3771
 CSZ  CB   C   CH2   0  -0.571  36.4609  71.2817  42.2602
 CSZ  SG   S   S2    0  -0.085  34.8664  71.6845  43.0549
 CSZ  SE   SE  SE    0  -0.187  34.7353  70.3157  44.7660
 CSZ  OXT  O   OH1   0  -0.579  38.0647  74.5844  42.5166
 CSZ  H    H   HNH2  0   0.361  38.2537  71.4215  44.3288
 CSZ  H2   H   HNH2  0   0.346  37.1078  72.5428  44.5929
 CSZ  HA   H   HCH1  0   0.302  38.4558  71.9629  42.0732
 CSZ  HB2  H   HCH2  0   0.291  36.2788  71.2712  41.1852
 CSZ  HB3  H   HCH2  0   0.303  36.7541  70.2728  42.5469
 CSZ  HXT  H   HOH1  0   0.481  37.8186  75.4410  42.1358
 CSZ  HE   H   H     0   0.207  34.0585  69.2168  44.0852

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    double  1.231  0.020  1.231
 CSZ  C    OXT  single  1.322  0.020  1.322
 CSZ  CB   SG   single  1.827  0.020  1.827
 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  OXT  HXT  single  0.832  0.020  0.971
 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    106.70  3.000
 CSZ  H2   N    CA   110.30  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    123.44  3.000
 CSZ  OXT  C    CA   112.77  3.000
 CSZ  O    C    CA   120.80  1.700
 CSZ  HB3  CB   HB2  107.20  3.000
 CSZ  HB3  CB   SG   108.95  3.000
 CSZ  HB2  CB   SG   106.58  3.000
 CSZ  HB3  CB   CA   110.05  3.000
 CSZ  HB2  CB   CA   111.47  3.000
 CSZ  SG   CB   CA   112.39  3.000
 CSZ  SE   SG   CB   104.70  3.000
 CSZ  HE   SE   SG    97.68  3.000
 CSZ  HXT  OXT  C    109.59  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  CONST_01  HXT  OXT  C   CA  180.00   0.0  0
 CSZ  Var_01    HB2  CB   SG  SE  137.19  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
 CSZ  plan-1  HXT  0.020

