global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
MSF      MSF '[METHYLSELENO]ACETATE               ' non-polymer        11   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
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.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 MSF           O6     O    OC       -0.500      0.000    0.000    0.000
 MSF           C1     C    C         0.000      0.065    0.913   -0.853
 MSF           O5     O    OC       -0.500     -0.952    1.328   -1.452
 MSF           C2     C    CH2       0.000      1.382    1.498   -1.186
 MSF           H21    H    H         0.000      1.385    2.421   -0.602
 MSF           H22    H    H         0.000      1.272    1.739   -2.245
 MSF           SE3    SE   SE        0.000      2.989    0.586   -0.918
 MSF           C4     C    CH3       0.000      3.614    2.202   -1.763
 MSF           H43    H    H         0.000      3.174    2.284   -2.720
 MSF           H42    H    H         0.000      3.339    3.031   -1.170
 MSF           H41    H    H         0.000      4.666    2.160   -1.855
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 MSF      O6     n/a    C1     START
 MSF      C1     O6     C2     .
 MSF      O5     C1     .      .
 MSF      C2     C1     SE3    .
 MSF      H21    C2     .      .
 MSF      H22    C2     .      .
 MSF      SE3    C2     C4     .
 MSF      C4     SE3    H41    .
 MSF      H43    C4     .      .
 MSF      H42    C4     .      .
 MSF      H41    C4     .      END
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
 MSF      O5     C1        deloc       1.250    0.020
 MSF      C1     O6        deloc       1.250    0.020
 MSF      C2     C1        single      1.510    0.020
 MSF      SE3    C2        single      1.970    0.020
 MSF      H21    C2        single      1.092    0.020
 MSF      H22    C2        single      1.092    0.020
 MSF      C4     SE3       single      1.970    0.020
 MSF      H41    C4        single      1.059    0.020
 MSF      H42    C4        single      1.059    0.020
 MSF      H43    C4        single      1.059    0.020
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      O6     C1     O5      123.000    3.000
 MSF      O6     C1     C2      118.500    3.000
 MSF      O5     C1     C2      118.500    3.000
 MSF      C1     C2     H21     109.470    3.000
 MSF      C1     C2     H22     109.470    3.000
 MSF      C1     C2     SE3     109.500    3.000
 MSF      H21    C2     H22     107.900    3.000
 MSF      H21    C2     SE3     109.500    3.000
 MSF      H22    C2     SE3     109.500    3.000
 MSF      C2     SE3    C4       98.000    3.000
 MSF      SE3    C4     H43     109.500    3.000
 MSF      SE3    C4     H42     109.500    3.000
 MSF      SE3    C4     H41     109.500    3.000
 MSF      H43    C4     H42     109.470    3.000
 MSF      H43    C4     H41     109.470    3.000
 MSF      H42    C4     H41     109.470    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_1    O6     C1     C2     SE3       23.322   20.000   3
 MSF      var_2    C1     C2     SE3    C4       176.315   20.000   1
 MSF      var_3    C2     SE3    C4     H41      179.973   20.000   1
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    C1        0.020
 MSF      plan-1    O5        0.000
 MSF      plan-1    O6        0.000
 MSF      plan-1    C2        0.000
# ------------------------------------------------------
