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
SEC      SEC '2-AMINO-3-SELENINO-PROPIONIC ACID   ' peptide            15   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SEC
#
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
 SEC           N      N    NH2       0.000      0.000    0.000    0.000
 SEC           HN1    H    H         0.000      0.825   -0.326    0.490
 SEC           HN2    H    H         0.000      0.069    0.246   -0.981
 SEC           CA     C    CH1       0.000     -1.284    0.115    0.705
 SEC           HA     H    H         0.000     -1.585    1.171    0.750
 SEC           CB     C    CH2       0.000     -2.349   -0.687   -0.044
 SEC           HB2    H    H         0.000     -3.303   -0.603    0.481
 SEC           HB3    H    H         0.000     -2.050   -1.737   -0.088
 SEC           SEG    SE   SE        0.000     -2.539    0.016   -1.863
 SEC           OD1    O    O         0.000     -3.529    1.145   -1.470
 SEC           OD2    O    OH1       0.000     -3.824   -1.158   -2.354
 SEC           HD2    H    H         0.000     -4.238   -1.161   -3.263
 SEC           C      C    C         0.000     -1.138   -0.425    2.103
 SEC           O      O    OC       -0.500     -0.317   -1.340    2.339
 SEC           OXT    O    OC       -0.500     -1.839    0.038    3.029
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
 SEC      N      n/a    CA     START
 SEC      HN1    N      .      .
 SEC      HN2    N      .      .
 SEC      CA     N      C      .
 SEC      HA     CA     .      .
 SEC      CB     CA     SEG    .
 SEC      HB2    CB     .      .
 SEC      HB3    CB     .      .
 SEC      SEG    CB     OD2    .
 SEC      OD1    SEG    .      .
 SEC      OD2    SEG    HD2    .
 SEC      HD2    OD2    .      .
 SEC      C      CA     .      END
 SEC      O      C      .      .
 SEC      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
 SEC      CA     N         single      1.450    0.020
 SEC      C      CA        single      1.500    0.020
 SEC      CB     CA        single      1.524    0.020
 SEC      HA     CA        single      1.099    0.020
 SEC      O      C         deloc       1.250    0.020
 SEC      OXT    C         deloc       1.250    0.020
 SEC      SEG    CB        single      1.970    0.020
 SEC      HB2    CB        single      1.092    0.020
 SEC      HB3    CB        single      1.092    0.020
 SEC      OD1    SEG       double      1.597    0.020
 SEC      OD2    SEG       single      1.609    0.020
 SEC      HD2    OD2       single      0.967    0.020
 SEC      HN1    N         single      1.010    0.020
 SEC      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
 SEC      HN1    N      HN2     120.000    3.000
 SEC      HN1    N      CA      120.000    3.000
 SEC      HN2    N      CA      120.000    3.000
 SEC      N      CA     HA      109.470    3.000
 SEC      N      CA     CB      109.470    3.000
 SEC      N      CA     C       109.470    3.000
 SEC      HA     CA     CB      108.340    3.000
 SEC      HA     CA     C       108.810    3.000
 SEC      CB     CA     C       109.470    3.000
 SEC      CA     CB     HB2     109.470    3.000
 SEC      CA     CB     HB3     109.470    3.000
 SEC      CA     CB     SEG     109.500    3.000
 SEC      HB2    CB     HB3     107.900    3.000
 SEC      HB2    CB     SEG     109.500    3.000
 SEC      HB3    CB     SEG     109.500    3.000
 SEC      CB     SEG    OD1      98.000    3.000
 SEC      CB     SEG    OD2      98.000    3.000
 SEC      OD1    SEG    OD2      98.000    3.000
 SEC      SEG    OD2    HD2     120.000    3.000
 SEC      CA     C      O       118.500    3.000
 SEC      CA     C      OXT     118.500    3.000
 SEC      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
 SEC      var_1    HN2    N      CA     C        175.000   20.000   1
 SEC      var_2    N      CA     CB     SEG      -60.034   20.000   3
 SEC      var_3    CA     CB     SEG    OD2     -179.990   20.000   1
 SEC      var_4    CB     SEG    OD2    HD2     -179.966   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
 SEC      chir_01  CA     N      C      CB        positiv
 SEC      chir_02  SEG    CB     OD1    OD2       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
 SEC      plan-1    N         0.020
 SEC      plan-1    CA        0.020
 SEC      plan-1    HN1       0.020
 SEC      plan-1    HN2       0.020
 SEC      plan-2    C         0.020
 SEC      plan-2    CA        0.020
 SEC      plan-2    O         0.020
 SEC      plan-2    OXT       0.020
# ------------------------------------------------------
