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
MSO      MSO 'SELENOMETHIONINE SELENOXIDE         ' peptide            20  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MSO
#
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
 MSO           N      N    NH2       0.000      0.000    0.000    0.000
 MSO           HN1    H    H         0.000      0.759    0.547   -0.389
 MSO           HN2    H    H         0.000      0.014   -0.238    0.985
 MSO           CA     C    CH1       0.000     -1.110   -0.443   -0.855
 MSO           HCA    H    H         0.000     -1.106   -1.540   -0.922
 MSO           CB     C    CH2       0.000     -2.435    0.025   -0.250
 MSO           HB2    H    H         0.000     -3.260   -0.303   -0.887
 MSO           HB3    H    H         0.000     -2.439    1.115   -0.184
 MSO           CG     C    CH2       0.000     -2.598   -0.574    1.147
 MSO           HG2    H    H         0.000     -1.772   -0.246    1.781
 MSO           HG3    H    H         0.000     -2.593   -1.664    1.078
 MSO           SE     SE   SE        0.000     -4.296    0.026    1.920
 MSO           OE     O    O         0.000     -3.735    1.370    2.457
 MSO           CE     C    CH3       0.000     -4.067   -0.942    3.608
 MSO           HE3    H    H         0.000     -3.984   -1.978    3.411
 MSO           HE2    H    H         0.000     -3.189   -0.602    4.092
 MSO           HE1    H    H         0.000     -4.905   -0.766    4.231
 MSO           C      C    C         0.000     -0.950    0.144   -2.232
 MSO           O      O    OC       -0.500     -0.385    1.251   -2.378
 MSO           OXT    O    OC       -0.500     -1.381   -0.473   -3.231
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
 MSO      N      n/a    CA     START
 MSO      HN1    N      .      .
 MSO      HN2    N      .      .
 MSO      CA     N      C      .
 MSO      HCA    CA     .      .
 MSO      CB     CA     CG     .
 MSO      HB2    CB     .      .
 MSO      HB3    CB     .      .
 MSO      CG     CB     SE     .
 MSO      HG2    CG     .      .
 MSO      HG3    CG     .      .
 MSO      SE     CG     CE     .
 MSO      OE     SE     .      .
 MSO      CE     SE     HE1    .
 MSO      HE3    CE     .      .
 MSO      HE2    CE     .      .
 MSO      HE1    CE     .      .
 MSO      C      CA     .      END
 MSO      O      C      .      .
 MSO      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
 MSO      CA     N         single      1.450    0.020
 MSO      CB     CA        single      1.524    0.020
 MSO      C      CA        single      1.500    0.020
 MSO      HCA    CA        single      1.099    0.020
 MSO      CG     CB        single      1.524    0.020
 MSO      HB2    CB        single      1.092    0.020
 MSO      HB3    CB        single      1.092    0.020
 MSO      O      C         deloc       1.250    0.020
 MSO      OXT    C         deloc       1.250    0.020
 MSO      SE     CG        single      1.970    0.020
 MSO      HG2    CG        single      1.092    0.020
 MSO      HG3    CG        single      1.092    0.020
 MSO      OE     SE        double      1.597    0.020
 MSO      CE     SE        single      1.970    0.020
 MSO      HE1    CE        single      1.059    0.020
 MSO      HE2    CE        single      1.059    0.020
 MSO      HE3    CE        single      1.059    0.020
 MSO      HN1    N         single      1.010    0.020
 MSO      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
 MSO      HN1    N      HN2     120.000    3.000
 MSO      HN1    N      CA      120.000    3.000
 MSO      HN2    N      CA      120.000    3.000
 MSO      N      CA     HCA     109.470    3.000
 MSO      N      CA     CB      109.470    3.000
 MSO      N      CA     C       109.470    3.000
 MSO      HCA    CA     CB      108.340    3.000
 MSO      HCA    CA     C       108.810    3.000
 MSO      CB     CA     C       109.470    3.000
 MSO      CA     CB     HB2     109.470    3.000
 MSO      CA     CB     HB3     109.470    3.000
 MSO      CA     CB     CG      111.000    3.000
 MSO      HB2    CB     HB3     107.900    3.000
 MSO      HB2    CB     CG      109.470    3.000
 MSO      HB3    CB     CG      109.470    3.000
 MSO      CB     CG     HG2     109.470    3.000
 MSO      CB     CG     HG3     109.470    3.000
 MSO      CB     CG     SE      109.500    3.000
 MSO      HG2    CG     HG3     107.900    3.000
 MSO      HG2    CG     SE      109.500    3.000
 MSO      HG3    CG     SE      109.500    3.000
 MSO      CG     SE     OE       98.000    3.000
 MSO      CG     SE     CE       98.000    3.000
 MSO      OE     SE     CE       98.000    3.000
 MSO      SE     CE     HE3     109.500    3.000
 MSO      SE     CE     HE2     109.500    3.000
 MSO      SE     CE     HE1     109.500    3.000
 MSO      HE3    CE     HE2     109.470    3.000
 MSO      HE3    CE     HE1     109.470    3.000
 MSO      HE2    CE     HE1     109.470    3.000
 MSO      CA     C      O       118.500    3.000
 MSO      CA     C      OXT     118.500    3.000
 MSO      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
 MSO      var_1    HN2    N      CA     C        175.000   20.000   1
 MSO      var_2    N      CA     CB     CG       -60.033   20.000   3
 MSO      var_3    CA     CB     CG     SE      -179.980   20.000   3
 MSO      var_4    CB     CG     SE     CE      -179.944   20.000   1
 MSO      var_5    CG     SE     CE     HE1     -179.960   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
 MSO      chir_01  CA     N      CB     C         negativ
 MSO      chir_02  SE     CG     OE     CE        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
 MSO      plan-1    N         0.020
 MSO      plan-1    CA        0.020
 MSO      plan-1    HN1       0.020
 MSO      plan-1    HN2       0.020
 MSO      plan-2    C         0.020
 MSO      plan-2    CA        0.020
 MSO      plan-2    O         0.020
 MSO      plan-2    OXT       0.020
# ------------------------------------------------------
