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
SAC      SAC 'N-ACETYL-SERINE                     ' peptide        18  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SAC
#
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
 SAC           OXT    O    OC       -0.500      0.000    0.000    0.000
 SAC           C      C    C         0.000     -0.918    0.516    0.675
 SAC           O      O    OC       -0.500     -0.979    1.760    0.798
 SAC           CA     C    CH1       0.000     -1.948   -0.359    1.340
 SAC           HA     H    H         0.000     -2.901    0.185    1.408
 SAC           CB     C    CH2       0.000     -1.472   -0.729    2.746
 SAC           HB2    H    H         0.000     -0.526   -1.270    2.678
 SAC           HB3    H    H         0.000     -2.219   -1.363    3.227
 SAC           OG     O    OH1       0.000     -1.287    0.460    3.515
 SAC           HG     H    H         0.000     -0.986    0.224    4.404
 SAC           N      N    NH1       0.000     -2.136   -1.577    0.551
 SAC           H      H    H         0.000     -1.570   -2.392    0.739
 SAC           C1A    C    C         0.000     -3.065   -1.611   -0.425
 SAC           OAC    O    O         0.000     -3.746   -0.634   -0.649
 SAC           C2A    C    CH3       0.000     -3.259   -2.865   -1.237
 SAC           H2A3   H    H         0.000     -2.357   -3.108   -1.735
 SAC           H2A2   H    H         0.000     -3.533   -3.663   -0.596
 SAC           H2A1   H    H         0.000     -4.025   -2.709   -1.952
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
 SAC      N      n/a    CA      START
# SAC      OXT    n/a    C      START
 SAC      OXT    C      .      .
 SAC      O      C      .      .
 SAC      CA     N      C      .
 SAC      HA     CA     .      .
 SAC      CB     CA     OG     .
 SAC      HB2    CB     .      .
 SAC      HB3    CB     .      .
 SAC      OG     CB     HG     .
 SAC      HG     OG     .      .
 SAC      H      N      .      .
 SAC      C1A    N      C2A    .
 SAC      OAC    C1A    .      .
 SAC      C2A    C1A    H2A1   .
 SAC      H2A3   C2A    .      .
 SAC      H2A2   C2A    .      .
 SAC      H2A1   C2A    .      .
 SAC      C      CA     .      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
 SAC      C2A    C1A       single      1.500    0.020
 SAC      OAC    C1A       double      1.220    0.020
 SAC      C1A    N         single      1.330    0.020
 SAC      H2A1   C2A       single      1.059    0.020
 SAC      H2A2   C2A       single      1.059    0.020
 SAC      H2A3   C2A       single      1.059    0.020
 SAC      N      CA        single      1.450    0.020
 SAC      H      N         single      1.010    0.020
 SAC      CA     C         single      1.500    0.020
 SAC      CB     CA        single      1.524    0.020
 SAC      HA     CA        single      1.099    0.020
 SAC      O      C         deloc       1.250    0.020
 SAC      C      OXT       deloc       1.250    0.020
 SAC      OG     CB        single      1.432    0.020
 SAC      HB2    CB        single      1.092    0.020
 SAC      HB3    CB        single      1.092    0.020
 SAC      HG     OG        single      0.967    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
 SAC      OXT    C      O       123.000    3.000
 SAC      OXT    C      CA      118.500    3.000
 SAC      O      C      CA      118.500    3.000
 SAC      C      CA     HA      108.810    3.000
 SAC      C      CA     CB      109.470    3.000
 SAC      C      CA     N       111.600    3.000
 SAC      HA     CA     CB      108.340    3.000
 SAC      HA     CA     N       108.550    3.000
 SAC      CB     CA     N       110.000    3.000
 SAC      CA     CB     HB2     109.470    3.000
 SAC      CA     CB     HB3     109.470    3.000
 SAC      CA     CB     OG      109.470    3.000
 SAC      HB2    CB     HB3     107.900    3.000
 SAC      HB2    CB     OG      109.470    3.000
 SAC      HB3    CB     OG      109.470    3.000
 SAC      CB     OG     HG      109.470    3.000
 SAC      CA     N      H       118.500    3.000
 SAC      CA     N      C1A     121.500    3.000
 SAC      H      N      C1A     120.000    3.000
 SAC      N      C1A    OAC     123.000    3.000
 SAC      N      C1A    C2A     116.500    3.000
 SAC      OAC    C1A    C2A     123.000    3.000
 SAC      C1A    C2A    H2A3    109.470    3.000
 SAC      C1A    C2A    H2A2    109.470    3.000
 SAC      C1A    C2A    H2A1    109.470    3.000
 SAC      H2A3   C2A    H2A2    109.470    3.000
 SAC      H2A3   C2A    H2A1    109.470    3.000
 SAC      H2A2   C2A    H2A1    109.470    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
 SAC      var_1    OXT    C      CA     N        -29.994   20.000   3
 SAC      var_2    C      CA     CB     OG        59.941   20.000   3
 SAC      var_3    CA     CB     OG     HG       179.980   20.000   1
 SAC      var_4    C      CA     N      C1A      -89.961   20.000   3
 SAC      CONST_1  CA     N      C1A    C2A      180.000    0.000   0
 SAC      var_5    N      C1A    C2A    H2A1     179.984   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
 SAC      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
 SAC      plan-1    C1A       0.020
 SAC      plan-1    C2A       0.020
 SAC      plan-1    OAC       0.020
 SAC      plan-1    N         0.020
 SAC      plan-1    H         0.020
 SAC      plan-2    N         0.020
 SAC      plan-2    C1A       0.020
 SAC      plan-2    CA        0.020
 SAC      plan-2    H         0.020
 SAC      plan-3    C         0.020
 SAC      plan-3    CA        0.020
 SAC      plan-3    O         0.020
 SAC      plan-3    OXT       0.020
# ------------------------------------------------------
