# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 23:19:28 2020
#   Inital geometry file: a 32 line input string
#   Ligand name: (methylselanyl)acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[Se]CC([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
 MSF  MSF  '(methylselanyl)acetate   '  ligand  11  6  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MSF
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
 MSF  O5   O   O      0  -0.611   9.2881  28.8818  23.4836
 MSF  O6   O   OC    -1  -0.595   9.3109  28.9142  25.7162
 MSF  C1   C   C      0   0.433   9.4990  29.4111  24.5892
 MSF  C2   C   CH2    0  -0.706  10.0561  30.8440  24.5473
 MSF  SE3  SE  SE     0   0.001  10.3518  31.4821  26.3653
 MSF  C4   C   CH3    0  -0.812  11.0289  33.2579  25.8957
 MSF  H21  H   HCH2   0   0.262  10.9937  30.8701  23.9848
 MSF  H22  H   HCH2   0   0.263   9.3580  31.5079  24.0295
 MSF  H41  H   HCH3   0   0.259  11.2550  33.7945  26.8171
 MSF  H42  H   HCH3   0   0.253  11.9414  33.1888  25.3034
 MSF  H43  H   HCH3   0   0.253  10.2850  33.8269  25.3382

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
 MSF  O5   C1   deloc   1.244  0.020  1.244
 MSF  O6   C1   deloc   1.246  0.020  1.246
 MSF  C1   C2   single  1.538  0.020  1.538
 MSF  C2   SE3  single  1.949  0.020  1.949
 MSF  C2   H21  single  0.970  0.020  1.090
 MSF  C2   H22  single  0.970  0.020  1.090
 MSF  SE3  C4   single  1.958  0.020  1.958
 MSF  C4   H41  single  0.970  0.020  1.090
 MSF  C4   H42  single  0.970  0.020  1.090
 MSF  C4   H43  single  0.970  0.020  1.090

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
 MSF  C2   C1   O6   116.80  3.000
 MSF  C2   C1   O5   115.70  3.000
 MSF  O6   C1   O5   127.49  3.000
 MSF  H22  C2   H21  106.81  3.000
 MSF  H22  C2   SE3  109.86  3.000
 MSF  H21  C2   SE3  109.99  3.000
 MSF  H22  C2   C1   110.32  3.000
 MSF  H21  C2   C1   110.29  3.000
 MSF  SE3  C2   C1   109.55  3.000
 MSF  C4   SE3  C2    97.22  3.000
 MSF  H43  C4   H42  109.06  3.000
 MSF  H43  C4   H41  108.48  3.000
 MSF  H42  C4   H41  108.47  3.000
 MSF  H43  C4   SE3  111.11  3.000
 MSF  H42  C4   SE3  111.25  3.000
 MSF  H41  C4   SE3  108.39  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
 MSF  Var_01  SE3  C2  C1   O5  -178.86  30.0  3
 MSF  Var_02  H41  C4  SE3  C2   179.66  30.0  3

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
 MSF  plan-1  O5  0.020
 MSF  plan-1  O6  0.020
 MSF  plan-1  C1  0.020
 MSF  plan-1  C2  0.020

