# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 17:38:51 2020
#   Inital geometry file: a 34 line input string
#   Ligand name: 3-selanylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[SeH]
#
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
 SLP  SLP  '3-selanylpropanoic acid  '  ligand  11  6  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SLP
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
 SLP  SE   SE  SE     0  -0.233   1.8180  -0.0929   0.0384
 SLP  O1   O   O      0  -0.603  -2.7059   1.2084   0.0320
 SLP  C2   C   CH2    0  -0.547  -0.0135   0.6502   0.0184
 SLP  O2   O   OC    -1  -0.623  -3.3439  -0.9266  -0.0017
 SLP  C6   C   CH2    0  -0.586  -1.0184  -0.4855   0.0178
 SLP  C7   C   C      0   0.421  -2.4905  -0.0180   0.0149
 SLP  HSE  H   H      0   0.183   2.5072   1.1887   0.0367
 SLP  H2   H   HCH2   0   0.258  -0.1348   1.2838   0.8957
 SLP  H2A  H   HCH2   0   0.258  -0.1194   1.2726  -0.8692
 SLP  H6   H   HCH2   0   0.236  -0.8656  -1.1329  -0.8522
 SLP  H6A  H   HCH2   0   0.236  -0.8708  -1.1284   0.8922

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
 SLP  SE  C2   single  1.977  0.020  1.977
 SLP  O1  C7   deloc   1.245  0.020  1.245
 SLP  C2  C6   single  1.516  0.020  1.516
 SLP  O2  C7   deloc   1.247  0.020  1.247
 SLP  C6  C7   single  1.544  0.020  1.544
 SLP  SE  HSE  single  1.444  0.020  1.000
 SLP  C2  H2   single  0.939  0.020  1.096
 SLP  C2  H2A  single  0.939  0.020  1.096
 SLP  C6  H6   single  0.939  0.020  1.096
 SLP  C6  H6A  single  0.939  0.020  1.096

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
 SLP  HSE  SE  C2   96.18  3.000
 SLP  H2A  C2  H2  108.25  3.000
 SLP  H2A  C2  C6  111.29  3.000
 SLP  H2   C2  C6  111.24  3.000
 SLP  H2A  C2  SE  108.25  3.000
 SLP  H2   C2  SE  108.29  3.000
 SLP  C6   C2  SE  109.42  3.000
 SLP  H6A  C6  H6  105.57  3.000
 SLP  H6A  C6  C7  107.92  3.000
 SLP  H6   C6  C7  108.09  3.000
 SLP  H6A  C6  C2  110.48  3.000
 SLP  H6   C6  C2  110.52  3.000
 SLP  C7   C6  C2  113.89  3.000
 SLP  C6   C7  O2  115.59  3.000
 SLP  C6   C7  O1  117.58  3.000
 SLP  O2   C7  O1  126.83  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
 SLP  Var_01  C7  C6  C2  SE  179.50  30.0  3
 SLP  Var_02  C2  C6  C7  O1   -0.97  30.0  2

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
 SLP  plan-1  O1  0.020
 SLP  plan-1  O2  0.020
 SLP  plan-1  C6  0.020
 SLP  plan-1  C7  0.020

