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
SOC      SOC 'DIOXYSELENOCYSTEINE                 ' peptide            15   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SOC
#
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
 SOC           N      N    NH2       0.000      0.000    0.000    0.000
 SOC           HN1    H    H         0.000     -0.394    0.007   -0.928
 SOC           HN2    H    H         0.000     -0.516   -0.399    0.769
 SOC           CA     C    CH1       0.000      1.307    0.562    0.228
 SOC           HA     H    H         0.000      1.208    1.446    0.873
 SOC           CB     C    CH2       0.000      2.256   -0.466    0.919
 SOC           HB2    H    H         0.000      2.891    0.183    1.525
 SOC           HB3    H    H         0.000      2.830   -0.849    0.073
 SOC           SE     SE   SE        0.000      1.654   -1.884    1.952
 SOC           HE     H    H         0.000      1.861   -1.750    3.135
 SOC           OD1    O    O         0.000      2.549   -3.164    1.229
 SOC           OD2    O    O         0.000      0.068   -2.411    1.581
 SOC           C      C    C         0.000      1.926    0.983   -1.099
 SOC           O      O    OC       -0.500      2.819    1.859   -1.075
 SOC           OXT    O    OC       -0.500      1.562    0.435   -2.162
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
 SOC      N      n/a    CA     START
 SOC      HN1    N      .      .
 SOC      HN2    N      .      .
 SOC      CA     N      C      .
 SOC      HA     CA     .      .
 SOC      CB     CA     SE     .
 SOC      HB2    CB     .      .
 SOC      HB3    CB     .      .
 SOC      SE     CB     OD2    .
 SOC      HE     SE     .      .
 SOC      OD1    SE     .      .
 SOC      OD2    SE     .      .
 SOC      C      CA     .      END
 SOC      O      C      .      .
 SOC      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
 SOC      CA     N         single      1.450    0.020
 SOC      CB     CA        single      1.524    0.020
 SOC      C      CA        single      1.500    0.020
 SOC      HA     CA        single      1.099    0.020
 SOC      SE     CB        single      1.970    0.020
 SOC      HB2    CB        single      1.092    0.020
 SOC      HB3    CB        single      1.092    0.020
 SOC      OD1    SE        double      1.597    0.020
 SOC      OD2    SE        double      1.597    0.020
 SOC      O      C         deloc       1.250    0.020
 SOC      OXT    C         deloc       1.250    0.020
 SOC      HE     SE        single      1.209    0.020
 SOC      HN1    N         single      1.010    0.020
 SOC      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
 SOC      HN1    N      HN2     120.000    3.000
 SOC      HN1    N      CA      120.000    3.000
 SOC      HN2    N      CA      120.000    3.000
 SOC      N      CA     HA      109.470    3.000
 SOC      N      CA     CB      109.470    3.000
 SOC      N      CA     C       109.470    3.000
 SOC      HA     CA     CB      108.340    3.000
 SOC      HA     CA     C       108.810    3.000
 SOC      CB     CA     C       109.470    3.000
 SOC      CA     CB     HB2     109.470    3.000
 SOC      CA     CB     HB3     109.470    3.000
 SOC      CA     CB     SE      109.500    3.000
 SOC      HB2    CB     HB3     107.900    3.000
 SOC      HB2    CB     SE      109.500    3.000
 SOC      HB3    CB     SE      109.500    3.000
 SOC      CB     SE     HE       98.000    3.000
 SOC      CB     SE     OD1      98.000    3.000
 SOC      CB     SE     OD2      98.000    3.000
 SOC      HE     SE     OD1      98.000    3.000
 SOC      HE     SE     OD2      98.000    3.000
 SOC      OD1    SE     OD2      98.000    3.000
 SOC      CA     C      O       118.500    3.000
 SOC      CA     C      OXT     118.500    3.000
 SOC      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
 SOC      var_1    HN2    N      CA     C        175.000   20.000   1
 SOC      var_2    N      CA     CB     SE       -24.495   20.000   3
 SOC      var_3    CA     CB     SE     OD2       25.162   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
 SOC      chir_01  CA     N      CB     C         negativ
 SOC      chir_02  SE     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
 SOC      plan-1    N         0.020
 SOC      plan-1    CA        0.020
 SOC      plan-1    HN1       0.020
 SOC      plan-1    HN2       0.020
 SOC      plan-2    C         0.020
 SOC      plan-2    CA        0.020
 SOC      plan-2    O         0.020
 SOC      plan-2    OXT       0.020
# ------------------------------------------------------
