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
SYS      SYS '3-[(2-amino-2-oxoethyl)selanyl]-L-al' non-polymer        20  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SYS
#
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
 SYS           O3     O    O         0.000      0.000    0.000    0.000
 SYS           C5     C    C         0.000     -0.511   -0.972    0.515
 SYS           N2     N    NH2       0.000      0.262   -1.937    1.048
 SYS           H9     H    H         0.000      1.272   -1.856    1.021
 SYS           H8     H    H         0.000     -0.160   -2.750    1.480
 SYS           C4     C    CH2       0.000     -2.013   -1.099    0.558
 SYS           H6     H    H         0.000     -2.343   -1.160    1.597
 SYS           H7     H    H         0.000     -2.316   -2.004    0.028
 SYS           SE     SE   SE        0.000     -2.826    0.465   -0.298
 SYS           CB     C    CH2       0.000     -4.732    0.047   -0.105
 SYS           HB     H    H         0.000     -4.977   -0.048    0.954
 SYS           HBA    H    H         0.000     -4.951   -0.893   -0.615
 SYS           CA     C    CH1       0.000     -5.565    1.171   -0.725
 SYS           HA     H    H         0.000     -5.254    1.326   -1.767
 SYS           N      N    NH2       0.000     -5.360    2.410    0.037
 SYS           HNA    H    H         0.000     -4.982    3.233   -0.417
 SYS           HN     H    H         0.000     -5.595    2.450    1.022
 SYS           C      C    C         0.000     -7.024    0.794   -0.687
 SYS           O      O    OC       -0.500     -7.767    1.260    0.204
 SYS           O2     O    OC       -0.500     -7.491    0.016   -1.548
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
 SYS      O3     n/a    C5     START
 SYS      C5     O3     C4     .
 SYS      N2     C5     H8     .
 SYS      H9     N2     .      .
 SYS      H8     N2     .      .
 SYS      C4     C5     SE     .
 SYS      H6     C4     .      .
 SYS      H7     C4     .      .
 SYS      SE     C4     CB     .
 SYS      CB     SE     CA     .
 SYS      HB     CB     .      .
 SYS      HBA    CB     .      .
 SYS      CA     CB     C      .
 SYS      HA     CA     .      .
 SYS      N      CA     HN     .
 SYS      HNA    N      .      .
 SYS      HN     N      .      .
 SYS      C      CA     O2     .
 SYS      O      C      .      .
 SYS      O2     C      .      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
 SYS      N      CA        single      1.450    0.020
 SYS      HN     N         single      1.010    0.020
 SYS      HNA    N         single      1.010    0.020
 SYS      CA     CB        single      1.524    0.020
 SYS      C      CA        single      1.500    0.020
 SYS      HA     CA        single      1.099    0.020
 SYS      CB     SE        single      1.970    0.020
 SYS      HB     CB        single      1.092    0.020
 SYS      HBA    CB        single      1.092    0.020
 SYS      O      C         deloc       1.250    0.020
 SYS      O2     C         deloc       1.250    0.020
 SYS      SE     C4        single      1.970    0.020
 SYS      C4     C5        single      1.510    0.020
 SYS      N2     C5        single      1.332    0.020
 SYS      C5     O3        double      1.220    0.020
 SYS      H6     C4        single      1.092    0.020
 SYS      H7     C4        single      1.092    0.020
 SYS      H8     N2        single      1.010    0.020
 SYS      H9     N2        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
 SYS      O3     C5     N2      123.000    3.000
 SYS      O3     C5     C4      120.500    3.000
 SYS      N2     C5     C4      116.500    3.000
 SYS      C5     N2     H9      120.000    3.000
 SYS      C5     N2     H8      120.000    3.000
 SYS      H9     N2     H8      120.000    3.000
 SYS      C5     C4     H6      109.470    3.000
 SYS      C5     C4     H7      109.470    3.000
 SYS      C5     C4     SE      109.500    3.000
 SYS      H6     C4     H7      107.900    3.000
 SYS      H6     C4     SE      109.500    3.000
 SYS      H7     C4     SE      109.500    3.000
 SYS      C4     SE     CB       98.000    3.000
 SYS      SE     CB     HB      109.500    3.000
 SYS      SE     CB     HBA     109.500    3.000
 SYS      SE     CB     CA      109.500    3.000
 SYS      HB     CB     HBA     107.900    3.000
 SYS      HB     CB     CA      109.470    3.000
 SYS      HBA    CB     CA      109.470    3.000
 SYS      CB     CA     HA      108.340    3.000
 SYS      CB     CA     N       109.470    3.000
 SYS      CB     CA     C       109.470    3.000
 SYS      HA     CA     N       109.470    3.000
 SYS      HA     CA     C       108.810    3.000
 SYS      N      CA     C       109.470    3.000
 SYS      CA     N      HNA     120.000    3.000
 SYS      CA     N      HN      120.000    3.000
 SYS      HNA    N      HN      120.000    3.000
 SYS      CA     C      O       118.500    3.000
 SYS      CA     C      O2      118.500    3.000
 SYS      O      C      O2      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
 SYS      CONST_1  O3     C5     N2     H8       180.000    0.000   0
 SYS      var_1    O3     C5     C4     SE        -0.036   20.000   3
 SYS      var_2    C5     C4     SE     CB      -179.992   20.000   1
 SYS      var_3    C4     SE     CB     CA      -179.998   20.000   1
 SYS      var_4    SE     CB     CA     C        174.993   20.000   3
 SYS      var_5    CB     CA     N      HN       -60.037   20.000   1
 SYS      var_6    CB     CA     C      O2       -80.027   20.000   3
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
 SYS      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
 SYS      plan-1    N         0.020
 SYS      plan-1    CA        0.020
 SYS      plan-1    HN        0.020
 SYS      plan-1    HNA       0.020
 SYS      plan-2    C         0.020
 SYS      plan-2    CA        0.020
 SYS      plan-2    O         0.020
 SYS      plan-2    O2        0.020
 SYS      plan-3    C5        0.020
 SYS      plan-3    C4        0.020
 SYS      plan-3    N2        0.020
 SYS      plan-3    O3        0.020
 SYS      plan-3    H9        0.020
 SYS      plan-3    H8        0.020
 SYS      plan-4    N2        0.020
 SYS      plan-4    C5        0.020
 SYS      plan-4    H8        0.020
 SYS      plan-4    H9        0.020
# ------------------------------------------------------
