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
CSE      CSE 'SELENOCYSTEINE                      ' peptide            13   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSE
#
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
 CSE           N      N    NH2       0.000      0.000    0.000    0.000
 CSE           HN1    H    H         0.000      0.778   -0.310    0.570
 CSE           HN2    H    H         0.000      0.146    0.174   -0.988
 CSE           CA     C    CH1       0.000     -1.327    0.196    0.599
 CSE           HA     H    H         0.000     -1.598    1.260    0.549
 CSE           CB     C    CH2       0.000     -2.359   -0.630   -0.166
 CSE           HB2    H    H         0.000     -3.345   -0.484    0.281
 CSE           HB3    H    H         0.000     -2.090   -1.687   -0.114
 CSE           SE     SE   SE        0.000     -2.397   -0.055   -2.039
 CSE           HE     H    H         0.000     -3.250   -0.816   -2.431
 CSE           C      C    C         0.000     -1.296   -0.246    2.039
 CSE           O      O    OC       -0.500     -0.522   -1.161    2.399
 CSE           OXT    O    OC       -0.500     -2.046    0.301    2.877
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
 CSE      N      n/a    CA     START
 CSE      HN1    N      .      .
 CSE      HN2    N      .      .
 CSE      CA     N      C      .
 CSE      HA     CA     .      .
 CSE      CB     CA     SE     .
 CSE      HB2    CB     .      .
 CSE      HB3    CB     .      .
 CSE      SE     CB     HE     .
 CSE      HE     SE     .      .
 CSE      C      CA     .      END
 CSE      O      C      .      .
 CSE      OXT    C      .      .
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
 CSE      CA     N         single      1.450    0.020
 CSE      CB     CA        single      1.524    0.020
 CSE      C      CA        single      1.500    0.020
 CSE      HA     CA        single      1.099    0.020
 CSE      SE     CB        single      1.970    0.020
 CSE      HB2    CB        single      1.092    0.020
 CSE      HB3    CB        single      1.092    0.020
 CSE      HE     SE        single      1.209    0.020
 CSE      O      C         deloc       1.250    0.020
 CSE      OXT    C         deloc       1.250    0.020
 CSE      HN1    N         single      1.010    0.020
 CSE      HN2    N         single      1.010    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
 CSE      HN1    N      HN2     120.000    3.000
 CSE      HN1    N      CA      120.000    3.000
 CSE      HN2    N      CA      120.000    3.000
 CSE      N      CA     HA      109.470    3.000
 CSE      N      CA     CB      109.470    3.000
 CSE      N      CA     C       109.470    3.000
 CSE      HA     CA     CB      108.340    3.000
 CSE      HA     CA     C       108.810    3.000
 CSE      CB     CA     C       109.470    3.000
 CSE      CA     CB     HB2     109.470    3.000
 CSE      CA     CB     HB3     109.470    3.000
 CSE      CA     CB     SE      109.500    3.000
 CSE      HB2    CB     HB3     107.900    3.000
 CSE      HB2    CB     SE      109.500    3.000
 CSE      HB3    CB     SE      109.500    3.000
 CSE      CB     SE     HE       98.000    3.000
 CSE      CA     C      O       118.500    3.000
 CSE      CA     C      OXT     118.500    3.000
 CSE      O      C      OXT     123.000    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
 CSE      var_1    HN2    N      CA     C        175.000   20.000   1
 CSE      var_2    N      CA     CB     SE       -59.992   20.000   3
 CSE      var_3    CA     CB     SE     HE      -179.988   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
 CSE      chir_01  CA     N      CB     C         negativ
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
 CSE      plan-1    N         0.020
 CSE      plan-1    CA        0.020
 CSE      plan-1    HN1       0.020
 CSE      plan-1    HN2       0.020
 CSE      plan-2    C         0.020
 CSE      plan-2    CA        0.020
 CSE      plan-2    O         0.020
 CSE      plan-2    OXT       0.020
# ------------------------------------------------------
