# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 00:18:03 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: 3-selanyl-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](C[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
 CSE  CSE  '3-selanyl-L-alanine      '  L-peptide  13  7  .  2022-07-24  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CSE
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
 CSE  N    N   NH2    0  -0.778  -0.6518   1.6378  -0.3343
 CSE  CA   C   CH1    0  -0.213  -0.9168   0.2111  -0.3508
 CSE  CB   C   CH2    0  -0.561   0.0548  -0.4966   0.5847
 CSE  SE   SE  SE     0  -0.217   1.8789   0.1490   0.2090
 CSE  C    C   C      0   0.393  -2.3593  -0.2226   0.0312
 CSE  O    O   O      0  -0.600  -3.1147   0.6460   0.5050
 CSE  OXT  O   OC    -1  -0.617  -2.6253  -1.4266  -0.1587
 CSE  H    H   HNH2   0   0.345  -1.1661   2.0808  -1.0856
 CSE  H2   H   HNH2   0   0.331  -1.0414   2.0312   0.5153
 CSE  HA   H   HCH1   0   0.230  -0.7207  -0.1470  -1.3668
 CSE  HB2  H   HCH2   0   0.255  -0.1797  -0.2790   1.6296
 CSE  HB3  H   HCH2   0   0.270   0.0177  -1.5749   0.4422
 CSE  HE   H   H      0   0.163   2.5510  -1.0324   0.7388

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
 CSE  N   CA   single  1.458  0.019  1.458
 CSE  N   H    single  0.860  0.020  0.860
 CSE  N   H2   single  0.868  0.020  1.013
 CSE  CA  CB   single  1.530  0.020  1.530
 CSE  CA  C    single  1.525  0.021  1.525
 CSE  CA  HA   single  0.970  0.020  0.970
 CSE  CB  SE   single  1.971  0.020  1.971
 CSE  CB  HB2  single  0.939  0.020  1.096
 CSE  CB  HB3  single  0.939  0.020  1.096
 CSE  SE  HE   single  1.444  0.020  1.000
 CSE  C   O    deloc   1.231  0.020  1.231
 CSE  C   OXT  deloc   1.248  0.020  1.248

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
 CSE  H2   N   H    104.88  3.000
 CSE  H2   N   CA   108.71  3.000
 CSE  H    N   CA   114.00  3.000
 CSE  HA   CA  C    109.00  3.000
 CSE  HA   CA  CB   109.00  3.000
 CSE  C    CA  CB   110.10  1.900
 CSE  HA   CA  N    110.00  3.000
 CSE  C    CA  N    111.00  2.800
 CSE  CB   CA  N    110.50  1.700
 CSE  HB3  CB  HB2  108.37  3.000
 CSE  HB3  CB  SE   109.33  3.000
 CSE  HB2  CB  SE   108.40  3.000
 CSE  HB3  CB  CA   110.99  3.000
 CSE  HB2  CB  CA   110.97  3.000
 CSE  SE   CB  CA   108.73  3.000
 CSE  HE   SE  CB    95.27  3.000
 CSE  OXT  C   O    127.00  3.000
 CSE  OXT  C   CA   115.46  3.000
 CSE  O    C   CA   120.80  1.700

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

