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
OAS      OAS 'O-ACETYLSERINE                      ' peptide            18  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OAS
#
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
 OAS           N      N    NH2       0.000      0.000    0.000    0.000
 OAS           HN1    H    H         0.000      0.892   -0.431    0.215
 OAS           HN2    H    H         0.000     -0.286    0.094   -0.968
 OAS           CA     C    CH1       0.000     -0.870    0.484    1.081
 OAS           HA     H    H         0.000     -0.965    1.577    1.013
 OAS           CB     C    CH2       0.000     -2.252   -0.155    0.947
 OAS           HB2    H    H         0.000     -2.870    0.209    1.770
 OAS           HB3    H    H         0.000     -2.130   -1.237    1.036
 OAS           OG     O    O2       -0.500     -2.912    0.170   -0.358
 OAS           C1A    C    C         0.000     -4.047   -0.251   -0.673
 OAS           OAC    O    O        -0.500     -4.685   -0.981    0.119
 OAS           C2A    C    CH3       0.000     -4.647    0.117   -2.004
 OAS           HC23   H    H         0.000     -4.739    1.171   -2.072
 OAS           HC22   H    H         0.000     -4.021   -0.232   -2.784
 OAS           HC21   H    H         0.000     -5.605   -0.326   -2.097
 OAS           C      C    C         0.000     -0.270    0.114    2.413
 OAS           O      O    OC       -0.500      0.428   -0.918    2.520
 OAS           OXT    O    OC       -0.500     -0.471    0.840    3.411
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
 OAS      N      n/a    CA     START
 OAS      HN1    N      .      .
 OAS      HN2    N      .      .
 OAS      CA     N      C      .
 OAS      HA     CA     .      .
 OAS      CB     CA     OG     .
 OAS      HB2    CB     .      .
 OAS      HB3    CB     .      .
 OAS      OG     CB     C1A    .
 OAS      C1A    OG     C2A    .
 OAS      OAC    C1A    .      .
 OAS      C2A    C1A    HC21   .
 OAS      HC23   C2A    .      .
 OAS      HC22   C2A    .      .
 OAS      HC21   C2A    .      .
 OAS      C      CA     .      END
 OAS      O      C      .      .
 OAS      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
 OAS      CA     N         single      1.450    0.020
 OAS      CB     CA        single      1.524    0.020
 OAS      C      CA        single      1.500    0.020
 OAS      HA     CA        single      1.099    0.020
 OAS      OG     CB        single      1.426    0.020
 OAS      HB2    CB        single      1.092    0.020
 OAS      HB3    CB        single      1.092    0.020
 OAS      C1A    OG        deloc       1.454    0.020
 OAS      O      C         deloc       1.250    0.020
 OAS      OXT    C         deloc       1.250    0.020
 OAS      C2A    C1A       single      1.500    0.020
 OAS      HC21   C2A       single      1.059    0.020
 OAS      HC22   C2A       single      1.059    0.020
 OAS      HC23   C2A       single      1.059    0.020
 OAS      OAC    C1A       deloc       1.220    0.020
 OAS      HN1    N         single      1.010    0.020
 OAS      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
 OAS      HN1    N      HN2     120.000    3.000
 OAS      HN1    N      CA      120.000    3.000
 OAS      HN2    N      CA      120.000    3.000
 OAS      N      CA     HA      109.470    3.000
 OAS      N      CA     CB      109.470    3.000
 OAS      N      CA     C       109.470    3.000
 OAS      HA     CA     CB      108.340    3.000
 OAS      HA     CA     C       108.810    3.000
 OAS      CB     CA     C       109.470    3.000
 OAS      CA     CB     HB2     109.470    3.000
 OAS      CA     CB     HB3     109.470    3.000
 OAS      CA     CB     OG      109.470    3.000
 OAS      HB2    CB     HB3     107.900    3.000
 OAS      HB2    CB     OG      109.470    3.000
 OAS      HB3    CB     OG      109.470    3.000
 OAS      CB     OG     C1A     120.000    3.000
 OAS      OG     C1A    OAC     119.000    3.000
 OAS      OG     C1A    C2A     120.000    3.000
 OAS      OAC    C1A    C2A     123.000    3.000
 OAS      C1A    C2A    HC23    109.470    3.000
 OAS      C1A    C2A    HC22    109.470    3.000
 OAS      C1A    C2A    HC21    109.470    3.000
 OAS      HC23   C2A    HC22    109.470    3.000
 OAS      HC23   C2A    HC21    109.470    3.000
 OAS      HC22   C2A    HC21    109.470    3.000
 OAS      CA     C      O       118.500    3.000
 OAS      CA     C      OXT     118.500    3.000
 OAS      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
 OAS      var_1    HN2    N      CA     C        175.000   20.000   1
 OAS      var_2    N      CA     CB     OG       -59.951   20.000   3
 OAS      var_3    CA     CB     OG     C1A     -179.985   20.000   1
 OAS      var_4    CB     OG     C1A    C2A     -179.979   20.000   1
 OAS      var_5    OG     C1A    C2A    HC21     179.993   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
 OAS      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
 OAS      plan-1    N         0.020
 OAS      plan-1    CA        0.020
 OAS      plan-1    HN1       0.020
 OAS      plan-1    HN2       0.020
 OAS      plan-2    C         0.020
 OAS      plan-2    CA        0.020
 OAS      plan-2    O         0.020
 OAS      plan-2    OXT       0.020
 OAS      plan-3    C1A       0.020
 OAS      plan-3    OG        0.020
 OAS      plan-3    C2A       0.020
 OAS      plan-3    OAC       0.020
# ------------------------------------------------------
