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
NXA      NXA 'N-CARBOXYALANINE                    ' non-polymer        15   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NXA
#
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
 NXA           OXT    O    OC       -0.500      0.000    0.000    0.000
 NXA           C      C    C         0.000     -0.360    0.257    1.170
 NXA           O      O    OC       -0.500      0.479    0.660    2.007
 NXA           CA     C    CH1       0.000     -1.802    0.083    1.570
 NXA           HA     H    H         0.000     -2.207    1.047    1.909
 NXA           CB     C    CH3       0.000     -1.896   -0.936    2.707
 NXA           HBC3   H    H         0.000     -1.337   -0.591    3.539
 NXA           HBC2   H    H         0.000     -2.909   -1.059    2.990
 NXA           HBC1   H    H         0.000     -1.506   -1.866    2.382
 NXA           N      N    NH1       0.000     -2.573   -0.394    0.422
 NXA           H      H    H         0.000     -2.129   -0.966   -0.282
 NXA           C1     C    C         0.000     -3.877   -0.070    0.303
 NXA           OD2    O    O         0.000     -4.410    0.620    1.149
 NXA           OD1    O    OH1       0.000     -4.586   -0.508   -0.754
 NXA           HD1    H    H         0.000     -5.498   -0.190   -0.689
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
 NXA      OXT    n/a    C      START
 NXA      C      OXT    CA     .
 NXA      O      C      .      .
 NXA      CA     C      N      .
 NXA      HA     CA     .      .
 NXA      CB     CA     HBC1   .
 NXA      HBC3   CB     .      .
 NXA      HBC2   CB     .      .
 NXA      HBC1   CB     .      .
 NXA      N      CA     C1     .
 NXA      H      N      .      .
 NXA      C1     N      OD1    .
 NXA      OD2    C1     .      .
 NXA      OD1    C1     HD1    .
 NXA      HD1    OD1    .      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
 NXA      N      CA        single      1.450    0.020
 NXA      C1     N         single      1.330    0.020
 NXA      H      N         single      1.010    0.020
 NXA      CA     C         single      1.500    0.020
 NXA      CB     CA        single      1.524    0.020
 NXA      HA     CA        single      1.099    0.020
 NXA      O      C         deloc       1.250    0.020
 NXA      C      OXT       deloc       1.250    0.020
 NXA      HBC1   CB        single      1.059    0.020
 NXA      HBC2   CB        single      1.059    0.020
 NXA      HBC3   CB        single      1.059    0.020
 NXA      OD1    C1        single      1.330    0.020
 NXA      HD1    OD1       single      0.967    0.020
 NXA      OD2    C1        double      1.220    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
 NXA      OXT    C      O       123.000    3.000
 NXA      OXT    C      CA      118.500    3.000
 NXA      O      C      CA      118.500    3.000
 NXA      C      CA     HA      108.810    3.000
 NXA      C      CA     CB      109.470    3.000
 NXA      C      CA     N       111.600    3.000
 NXA      HA     CA     CB      108.340    3.000
 NXA      HA     CA     N       108.550    3.000
 NXA      CB     CA     N       110.000    3.000
 NXA      CA     CB     HBC3    109.470    3.000
 NXA      CA     CB     HBC2    109.470    3.000
 NXA      CA     CB     HBC1    109.470    3.000
 NXA      HBC3   CB     HBC2    109.470    3.000
 NXA      HBC3   CB     HBC1    109.470    3.000
 NXA      HBC2   CB     HBC1    109.470    3.000
 NXA      CA     N      H       118.500    3.000
 NXA      CA     N      C1      121.500    3.000
 NXA      H      N      C1      120.000    3.000
 NXA      N      C1     OD2     123.000    3.000
 NXA      N      C1     OD1     120.000    3.000
 NXA      OD2    C1     OD1     119.000    3.000
 NXA      C1     OD1    HD1     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
 NXA      var_1    OXT    C      CA     N          0.021   20.000   3
 NXA      var_2    C      CA     CB     HBC1     -60.061   20.000   3
 NXA      var_3    C      CA     N      C1      -150.026   20.000   3
 NXA      CONST_1  CA     N      C1     OD1      180.000    0.000   0
 NXA      var_4    N      C1     OD1    HD1      179.967   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
 NXA      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
 NXA      plan-1    N         0.020
 NXA      plan-1    CA        0.020
 NXA      plan-1    C1        0.020
 NXA      plan-1    H         0.020
 NXA      plan-2    C         0.020
 NXA      plan-2    CA        0.020
 NXA      plan-2    O         0.020
 NXA      plan-2    OXT       0.020
 NXA      plan-3    C1        0.020
 NXA      plan-3    N         0.020
 NXA      plan-3    OD1       0.020
 NXA      plan-3    OD2       0.020
 NXA      plan-3    H         0.020
# ------------------------------------------------------
