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
HSE      HSE 'L-HOMOSERINE                        ' non-polymer        16   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HSE
#
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
 HSE           O2     O    OC       -0.500      0.000    0.000    0.000
 HSE           C2     C    C         0.000     -0.732   -0.342   -0.955
 HSE           O1     O    OC       -0.500     -0.448   -1.358   -1.627
 HSE           C1     C    CH1       0.000     -1.953    0.470   -1.298
 HSE           H1     H    H         0.000     -1.782    1.522   -1.028
 HSE           NA     N    NH2       0.000     -2.219    0.371   -2.739
 HSE           HN2    H    H         0.000     -1.564   -0.105   -3.348
 HSE           HN1    H    H         0.000     -3.058    0.779   -3.134
 HSE           C3     C    CH2       0.000     -3.156   -0.065   -0.520
 HSE           H31    H    H         0.000     -2.957    0.007    0.551
 HSE           H32    H    H         0.000     -3.326   -1.110   -0.788
 HSE           C4     C    CH2       0.000     -4.397    0.760   -0.867
 HSE           H41    H    H         0.000     -4.593    0.687   -1.939
 HSE           H42    H    H         0.000     -4.224    1.805   -0.600
 HSE           O3     O    OH1       0.000     -5.521    0.261   -0.141
 HSE           HO3    H    H         0.000     -6.304    0.783   -0.362
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
 HSE      O2     n/a    C2     START
 HSE      C2     O2     C1     .
 HSE      O1     C2     .      .
 HSE      C1     C2     C3     .
 HSE      H1     C1     .      .
 HSE      NA     C1     HN1    .
 HSE      HN2    NA     .      .
 HSE      HN1    NA     .      .
 HSE      C3     C1     C4     .
 HSE      H31    C3     .      .
 HSE      H32    C3     .      .
 HSE      C4     C3     O3     .
 HSE      H41    C4     .      .
 HSE      H42    C4     .      .
 HSE      O3     C4     HO3    .
 HSE      HO3    O3     .      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
 HSE      NA     C1        single      1.450    0.020
 HSE      HN1    NA        single      1.010    0.020
 HSE      HN2    NA        single      1.010    0.020
 HSE      C1     C2        single      1.500    0.020
 HSE      C3     C1        single      1.524    0.020
 HSE      H1     C1        single      1.099    0.020
 HSE      O1     C2        deloc       1.250    0.020
 HSE      C2     O2        deloc       1.250    0.020
 HSE      C4     C3        single      1.524    0.020
 HSE      H31    C3        single      1.092    0.020
 HSE      H32    C3        single      1.092    0.020
 HSE      O3     C4        single      1.432    0.020
 HSE      H41    C4        single      1.092    0.020
 HSE      H42    C4        single      1.092    0.020
 HSE      HO3    O3        single      0.967    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
 HSE      O2     C2     O1      123.000    3.000
 HSE      O2     C2     C1      118.500    3.000
 HSE      O1     C2     C1      118.500    3.000
 HSE      C2     C1     H1      108.810    3.000
 HSE      C2     C1     NA      109.470    3.000
 HSE      C2     C1     C3      109.470    3.000
 HSE      H1     C1     NA      109.470    3.000
 HSE      H1     C1     C3      108.340    3.000
 HSE      NA     C1     C3      109.470    3.000
 HSE      C1     NA     HN2     120.000    3.000
 HSE      C1     NA     HN1     120.000    3.000
 HSE      HN2    NA     HN1     120.000    3.000
 HSE      C1     C3     H31     109.470    3.000
 HSE      C1     C3     H32     109.470    3.000
 HSE      C1     C3     C4      111.000    3.000
 HSE      H31    C3     H32     107.900    3.000
 HSE      H31    C3     C4      109.470    3.000
 HSE      H32    C3     C4      109.470    3.000
 HSE      C3     C4     H41     109.470    3.000
 HSE      C3     C4     H42     109.470    3.000
 HSE      C3     C4     O3      109.470    3.000
 HSE      H41    C4     H42     107.900    3.000
 HSE      H41    C4     O3      109.470    3.000
 HSE      H42    C4     O3      109.470    3.000
 HSE      C4     O3     HO3     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
 HSE      var_1    O2     C2     C1     C3       -90.006   20.000   3
 HSE      var_2    C2     C1     NA     HN1      173.806   20.000   1
 HSE      var_3    C2     C1     C3     C4       179.958   20.000   3
 HSE      var_4    C1     C3     C4     O3       179.995   20.000   3
 HSE      var_5    C3     C4     O3     HO3     -179.962   20.000   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
 HSE      chir_01  C1     NA     C2     C3        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
 HSE      plan-1    NA        0.020
 HSE      plan-1    C1        0.020
 HSE      plan-1    HN1       0.020
 HSE      plan-1    HN2       0.020
 HSE      plan-2    C2        0.020
 HSE      plan-2    C1        0.020
 HSE      plan-2    O1        0.020
 HSE      plan-2    O2        0.020
# ------------------------------------------------------
