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
AYA      AYA 'N-ACETYLALANINE                     ' non-polymer        17   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AYA
#
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
 AYA           OT     O    O         0.000      0.000    0.000    0.000
 AYA           CT     C    C         0.000     -0.953   -0.465    0.588
 AYA           CM     C    CH3       0.000     -0.803   -0.930    2.014
 AYA           HM3    H    H         0.000     -1.461   -0.381    2.637
 AYA           HM2    H    H         0.000     -1.037   -1.961    2.078
 AYA           HM1    H    H         0.000      0.196   -0.775    2.334
 AYA           N      N    NH1       0.000     -2.145   -0.566   -0.032
 AYA           H      H    H         0.000     -2.938   -0.953    0.459
 AYA           CA     C    CH1       0.000     -2.290   -0.114   -1.417
 AYA           HA     H    H         0.000     -1.589    0.710   -1.608
 AYA           CB     C    CH3       0.000     -1.986   -1.274   -2.366
 AYA           HB3    H    H         0.000     -2.089   -0.948   -3.369
 AYA           HB2    H    H         0.000     -0.994   -1.611   -2.206
 AYA           HB1    H    H         0.000     -2.662   -2.069   -2.182
 AYA           C      C    C         0.000     -3.700    0.364   -1.644
 AYA           O      O    OC       -0.500     -4.530    0.330   -0.709
 AYA           OXT    O    OC       -0.500     -4.042    0.795   -2.768
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
 AYA      OT     n/a    CT     START
 AYA      CT     OT     N      .
 AYA      CM     CT     HM1    .
 AYA      HM3    CM     .      .
 AYA      HM2    CM     .      .
 AYA      HM1    CM     .      .
 AYA      N      CT     CA     .
 AYA      H      N      .      .
 AYA      CA     N      C      .
 AYA      HA     CA     .      .
 AYA      CB     CA     HB1    .
 AYA      HB3    CB     .      .
 AYA      HB2    CB     .      .
 AYA      HB1    CB     .      .
 AYA      C      CA     OXT    .
 AYA      O      C      .      .
 AYA      OXT    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
 AYA      CA     N         single      1.450    0.020
 AYA      N      CT        single      1.330    0.020
 AYA      H      N         single      1.010    0.020
 AYA      CB     CA        single      1.524    0.020
 AYA      C      CA        single      1.500    0.020
 AYA      HA     CA        single      1.099    0.020
 AYA      HB1    CB        single      1.059    0.020
 AYA      HB2    CB        single      1.059    0.020
 AYA      HB3    CB        single      1.059    0.020
 AYA      O      C         deloc       1.250    0.020
 AYA      OXT    C         deloc       1.250    0.020
 AYA      CT     OT        double      1.220    0.020
 AYA      CM     CT        single      1.500    0.020
 AYA      HM1    CM        single      1.059    0.020
 AYA      HM2    CM        single      1.059    0.020
 AYA      HM3    CM        single      1.059    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
 AYA      OT     CT     CM      123.000    3.000
 AYA      OT     CT     N       123.000    3.000
 AYA      CM     CT     N       116.500    3.000
 AYA      CT     CM     HM3     109.470    3.000
 AYA      CT     CM     HM2     109.470    3.000
 AYA      CT     CM     HM1     109.470    3.000
 AYA      HM3    CM     HM2     109.470    3.000
 AYA      HM3    CM     HM1     109.470    3.000
 AYA      HM2    CM     HM1     109.470    3.000
 AYA      CT     N      H       120.000    3.000
 AYA      CT     N      CA      121.500    3.000
 AYA      H      N      CA      118.500    3.000
 AYA      N      CA     HA      108.550    3.000
 AYA      N      CA     CB      110.000    3.000
 AYA      N      CA     C       111.600    3.000
 AYA      HA     CA     CB      108.340    3.000
 AYA      HA     CA     C       108.810    3.000
 AYA      CB     CA     C       109.470    3.000
 AYA      CA     CB     HB3     109.470    3.000
 AYA      CA     CB     HB2     109.470    3.000
 AYA      CA     CB     HB1     109.470    3.000
 AYA      HB3    CB     HB2     109.470    3.000
 AYA      HB3    CB     HB1     109.470    3.000
 AYA      HB2    CB     HB1     109.470    3.000
 AYA      CA     C      O       118.500    3.000
 AYA      CA     C      OXT     118.500    3.000
 AYA      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
 AYA      var_1    OT     CT     CM     HM1       -0.076   20.000   1
 AYA      CONST_1  OT     CT     N      CA         0.000    0.000   0
 AYA      var_2    CT     N      CA     C       -150.022   20.000   3
 AYA      var_3    N      CA     CB     HB1       60.068   20.000   3
 AYA      var_4    N      CA     C      OXT     -179.972   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
 AYA      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
 AYA      plan-1    N         0.020
 AYA      plan-1    CA        0.020
 AYA      plan-1    CT        0.020
 AYA      plan-1    H         0.020
 AYA      plan-2    C         0.020
 AYA      plan-2    CA        0.020
 AYA      plan-2    O         0.020
 AYA      plan-2    OXT       0.020
 AYA      plan-3    CT        0.020
 AYA      plan-3    N         0.020
 AYA      plan-3    OT        0.020
 AYA      plan-3    CM        0.020
 AYA      plan-3    H         0.020
# ------------------------------------------------------
