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
CY3      CY3 '2-AMINO-3-MERCAPTO-PROPIONAMIDE     ' non-polymer        15   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CY3
#
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
 CY3           O      O    O         0.000      0.000    0.000    0.000
 CY3           C      C    C         0.000     -1.076    0.476    0.294
 CY3           N1     N    NH2       0.000     -1.325    0.843    1.566
 CY3           HN12   H    H         0.000     -2.222    1.241    1.817
 CY3           HN11   H    H         0.000     -0.617    0.723    2.281
 CY3           CA     C    CH1       0.000     -2.134    0.657   -0.764
 CY3           HA     H    H         0.000     -2.764    1.519   -0.507
 CY3           N      N    NH2       0.000     -1.491    0.889   -2.064
 CY3           H2     H    H         0.000     -0.486    1.002   -2.125
 CY3           H      H    H         0.000     -2.048    0.939   -2.909
 CY3           CB     C    CH2       0.000     -2.999   -0.601   -0.840
 CY3           HB2    H    H         0.000     -3.475   -0.774    0.128
 CY3           HB3    H    H         0.000     -2.371   -1.458   -1.093
 CY3           SG     S    SH1       0.000     -4.273   -0.383   -2.114
 CY3           HG     H    H         0.000     -4.835   -1.578   -1.953
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
 CY3      O      n/a    C      START
 CY3      C      O      CA     .
 CY3      N1     C      HN11   .
 CY3      HN12   N1     .      .
 CY3      HN11   N1     .      .
 CY3      CA     C      CB     .
 CY3      HA     CA     .      .
 CY3      N      CA     H      .
 CY3      H2     N      .      .
 CY3      H      N      .      .
 CY3      CB     CA     SG     .
 CY3      HB2    CB     .      .
 CY3      HB3    CB     .      .
 CY3      SG     CB     HG     .
 CY3      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
 CY3      N      CA        single      1.450    0.020
 CY3      H      N         single      1.010    0.020
 CY3      H2     N         single      1.010    0.020
 CY3      CA     C         single      1.500    0.020
 CY3      CB     CA        single      1.524    0.020
 CY3      HA     CA        single      1.099    0.020
 CY3      C      O         double      1.220    0.020
 CY3      N1     C         single      1.332    0.020
 CY3      SG     CB        single      1.810    0.020
 CY3      HB2    CB        single      1.092    0.020
 CY3      HB3    CB        single      1.092    0.020
 CY3      HG     SG        single      1.330    0.020
 CY3      HN11   N1        single      1.010    0.020
 CY3      HN12   N1        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
 CY3      O      C      N1      123.000    3.000
 CY3      O      C      CA      120.500    3.000
 CY3      N1     C      CA      120.000    3.000
 CY3      C      N1     HN12    120.000    3.000
 CY3      C      N1     HN11    120.000    3.000
 CY3      HN12   N1     HN11    120.000    3.000
 CY3      C      CA     HA      108.810    3.000
 CY3      C      CA     N       109.470    3.000
 CY3      C      CA     CB      109.470    3.000
 CY3      HA     CA     N       109.470    3.000
 CY3      HA     CA     CB      108.340    3.000
 CY3      N      CA     CB      109.470    3.000
 CY3      CA     N      H2      120.000    3.000
 CY3      CA     N      H       120.000    3.000
 CY3      H2     N      H       120.000    3.000
 CY3      CA     CB     HB2     109.470    3.000
 CY3      CA     CB     HB3     109.470    3.000
 CY3      CA     CB     SG      112.500    3.000
 CY3      HB2    CB     HB3     107.900    3.000
 CY3      HB2    CB     SG      109.470    3.000
 CY3      HB3    CB     SG      109.470    3.000
 CY3      CB     SG     HG       96.000    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
 CY3      CONST_1  O      C      N1     HN11       0.000    0.000   0
 CY3      var_1    O      C      CA     CB        90.023   20.000   3
 CY3      var_2    C      CA     N      H        173.777   20.000   1
 CY3      var_3    C      CA     CB     SG      -179.974   20.000   3
 CY3      var_4    CA     CB     SG     HG       179.976   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
 CY3      chir_01  CA     N      C      CB        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
 CY3      plan-1    N         0.020
 CY3      plan-1    CA        0.020
 CY3      plan-1    H         0.020
 CY3      plan-1    H2        0.020
 CY3      plan-2    C         0.020
 CY3      plan-2    CA        0.020
 CY3      plan-2    O         0.020
 CY3      plan-2    N1        0.020
 CY3      plan-2    HN12      0.020
 CY3      plan-2    HN11      0.020
 CY3      plan-3    N1        0.020
 CY3      plan-3    C         0.020
 CY3      plan-3    HN11      0.020
 CY3      plan-3    HN12      0.020
# ------------------------------------------------------
