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
BB9      BB9 '(2Z)-2-amino-3-sulfanylprop-2-enoic ' non-polymer        11   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BB9
#
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
 BB9           OXT    O    OC       -0.500      0.000    0.000    0.000
 BB9           C      C    C         0.000     -1.066   -0.654    0.000
 BB9           O      O    OC       -0.500     -1.032   -1.905    0.000
 BB9           CA     C    C         0.000     -2.310    0.020    0.000
 BB9           N      N    NH2       0.000     -2.348    1.430    0.000
 BB9           HN2    H    H         0.000     -3.237    1.941    0.000
 BB9           HN1    H    H         0.000     -1.489    1.989    0.000
 BB9           CB     C    C1        0.000     -3.464   -0.689    0.000
 BB9           HB     H    H         0.000     -3.434   -1.765    0.000
 BB9           SG     S    SH1       0.000     -5.013    0.150    0.000
 BB9           HG     H    H         0.000     -6.017   -0.732    0.000
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
 BB9      OXT    n/a    C      START
 BB9      C      OXT    CA     .
 BB9      O      C      .      .
 BB9      CA     C      CB     .
 BB9      N      CA     HN1    .
 BB9      HN2    N      .      .
 BB9      HN1    N      .      .
 BB9      CB     CA     SG     .
 BB9      HB     CB     .      .
 BB9      SG     CB     HG     .
 BB9      HG     SG     .      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
 BB9      N      CA        single      1.332    0.020
 BB9      CA     C         single      1.460    0.020
 BB9      CB     CA        double      1.340    0.020
 BB9      O      C         deloc       1.250    0.020
 BB9      C      OXT       deloc       1.250    0.020
 BB9      SG     CB        single      1.690    0.020
 BB9      HN1    N         single      1.010    0.020
 BB9      HN2    N         single      1.010    0.020
 BB9      HB     CB        single      1.077    0.020
 BB9      HG     SG        single      1.330    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
 BB9      OXT    C      O       123.000    3.000
 BB9      OXT    C      CA      120.000    3.000
 BB9      O      C      CA      120.000    3.000
 BB9      C      CA     N       120.000    3.000
 BB9      C      CA     CB      120.000    3.000
 BB9      N      CA     CB      120.000    3.000
 BB9      CA     N      HN2     120.000    3.000
 BB9      CA     N      HN1     120.000    3.000
 BB9      HN2    N      HN1     120.000    3.000
 BB9      CA     CB     HB      120.000    3.000
 BB9      CA     CB     SG      120.000    3.000
 BB9      HB     CB     SG      120.000    3.000
 BB9      CB     SG     HG      109.500    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
 BB9      var_1    OXT    C      CA     CB       180.000   20.000   1
 BB9      CONST_1  C      CA     N      HN1        0.000    0.000   0
 BB9      CONST_2  C      CA     CB     SG       180.000    0.000   0
 BB9      var_2    CA     CB     SG     HG       180.000   20.000   1
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
 BB9      plan-1    N         0.020
 BB9      plan-1    CA        0.020
 BB9      plan-1    HN1       0.020
 BB9      plan-1    HN2       0.020
 BB9      plan-2    CA        0.020
 BB9      plan-2    N         0.020
 BB9      plan-2    C         0.020
 BB9      plan-2    CB        0.020
 BB9      plan-2    SG        0.020
 BB9      plan-2    HB        0.020
 BB9      plan-2    HN2       0.020
 BB9      plan-2    HN1       0.020
 BB9      plan-3    C         0.020
 BB9      plan-3    CA        0.020
 BB9      plan-3    O         0.020
 BB9      plan-3    OXT       0.020
# ------------------------------------------------------
