# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 23 16:46:15 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: 3-(sulfanylselanyl)-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](C[Se]S)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
 PSW  PSW  3-(sulfanylselanyl)-L-alanine  L-peptide  15  8  .  2022-07-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PSW
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
 PSW  N     N   NH2   0  -0.773   1.4668   1.7091  -0.4132
 PSW  C     C   C     0   0.532   2.8195  -0.3317   0.0452
 PSW  O     O   O     0  -0.431   3.7592   0.0816  -0.5836
 PSW  CA    C   CH1   0  -0.210   1.4930   0.4024   0.1951
 PSW  CB    C   CH2   0  -0.577   0.3545  -0.4338  -0.3872
 PSW  SE    SE  SE    0   0.060  -1.2010   0.7722  -0.4462
 PSW  SD    S   S2    0  -0.332  -2.8012  -0.7534  -0.5486
 PSW  OXT   O   OH1   0  -0.589   2.8138  -1.4888   0.6925
 PSW  HN1   H   HNH2  0   0.373   2.0520   2.3627   0.0899
 PSW  HN2   H   HNH2  0   0.360   1.8074   1.6760  -1.3664
 PSW  HA    H   HCH1  0   0.297   1.3113   0.5254   1.2672
 PSW  HXT   H   HOH1  0   0.485   3.6655  -1.9392   0.5861
 PSW  HB1C  H   HCH2  0   0.280   0.5802  -0.7753  -1.3997
 PSW  HB2C  H   HCH2  0   0.291   0.1164  -1.2976   0.2308
 PSW  HD    H   HSH1  0   0.236  -2.9670  -0.9966   0.7603

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
 PSW  N    CA    single  1.458  0.020  1.458
 PSW  C    O     double  1.231  0.020  1.231
 PSW  C    CA    single  1.525  0.033  1.525
 PSW  C    OXT   single  1.326  0.020  1.326
 PSW  CA   CB    single  1.521  0.020  1.521
 PSW  CB   SE    single  1.969  0.020  1.969
 PSW  SE   SD    single  2.213  0.020  2.213
 PSW  N    HN1   single  0.890  0.020  1.040
 PSW  N    HN2   single  0.890  0.020  1.040
 PSW  CA   HA    single  0.939  0.021  0.939
 PSW  OXT  HXT   single  0.850  0.020  0.980
 PSW  CB   HB1C  single  0.970  0.020  1.090
 PSW  CB   HB2C  single  0.970  0.020  1.090
 PSW  SD   HD    single  1.200  0.020  1.300

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
 PSW  HN2   N    HN1   107.14  3.000
 PSW  HN2   N    CA    111.19  3.000
 PSW  HN1   N    CA    111.43  3.000
 PSW  OXT   C    CA    114.20  3.000
 PSW  OXT   C    O     123.92  3.000
 PSW  CA    C    O     120.80  1.700
 PSW  HA    CA   CB    109.00  3.000
 PSW  HA    CA   C     110.00  3.000
 PSW  CB    CA   C     110.50  1.500
 PSW  HA    CA   N     110.00  3.000
 PSW  CB    CA   N     110.40  1.500
 PSW  C     CA   N     111.00  2.800
 PSW  HB2C  CB   HB1C  108.87  3.000
 PSW  HB2C  CB   SE    109.28  3.000
 PSW  HB1C  CB   SE    109.09  3.000
 PSW  HB2C  CB   CA    112.39  3.000
 PSW  HB1C  CB   CA    111.75  3.000
 PSW  SE    CB   CA    105.36  3.000
 PSW  SD    SE   CB     98.65  3.000
 PSW  HD    SD   SE     99.74  3.000
 PSW  HXT   OXT  C     110.37  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
 PSW  CONST_01  HXT   OXT  C   O    0.00   0.0  0
 PSW  Var_01    HB1C  CB   SE  SD  80.25  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
 PSW  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
 PSW  plan-1  C    0.020
 PSW  plan-1  O    0.020
 PSW  plan-1  CA   0.020
 PSW  plan-1  OXT  0.020
 PSW  plan-1  HXT  0.020

