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
LAA      LAA '(3R)-3-hydroxy-L-alpha-asparagine   ' non-polymer        17  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LAA
#
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
 LAA           OD2    O    OC       -0.500      0.000    0.000    0.000
 LAA           CG     C    C         0.000     -0.989   -0.681   -0.351
 LAA           OD1    O    OC       -0.500     -0.879   -1.920   -0.485
 LAA           CB     C    CH1       0.000     -2.312   -0.008   -0.613
 LAA           HB     H    H         0.000     -2.659   -0.265   -1.624
 LAA           O1     O    OH1       0.000     -2.155    1.408   -0.509
 LAA           HO1    H    H         0.000     -1.850    1.633    0.381
 LAA           CA     C    CH1       0.000     -3.339   -0.486    0.416
 LAA           HA     H    H         0.000     -2.992   -0.230    1.427
 LAA           N1     N    NH2       0.000     -3.499   -1.942    0.308
 LAA           HN1A   H    H         0.000     -3.011   -2.458   -0.415
 LAA           HN1    H    H         0.000     -4.098   -2.440    0.955
 LAA           C      C    C         0.000     -4.662    0.186    0.154
 LAA           O      O    O         0.000     -5.537   -0.408   -0.440
 LAA           N      N    NH2       0.000     -4.873    1.448    0.579
 LAA           HNA    H    H         0.000     -5.760    1.904    0.405
 LAA           HN     H    H         0.000     -4.145    1.948    1.074
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
 LAA      OD2    n/a    CG     START
 LAA      CG     OD2    CB     .
 LAA      OD1    CG     .      .
 LAA      CB     CG     CA     .
 LAA      HB     CB     .      .
 LAA      O1     CB     HO1    .
 LAA      HO1    O1     .      .
 LAA      CA     CB     C      .
 LAA      HA     CA     .      .
 LAA      N1     CA     HN1    .
 LAA      HN1A   N1     .      .
 LAA      HN1    N1     .      .
 LAA      C      CA     N      .
 LAA      O      C      .      .
 LAA      N      C      HN     .
 LAA      HNA    N      .      .
 LAA      HN     N      .      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
 LAA      N      C         single      1.332    0.020
 LAA      HN     N         single      1.010    0.020
 LAA      HNA    N         single      1.010    0.020
 LAA      N1     CA        single      1.450    0.020
 LAA      HN1    N1        single      1.010    0.020
 LAA      HN1A   N1        single      1.010    0.020
 LAA      CA     CB        single      1.524    0.020
 LAA      C      CA        single      1.500    0.020
 LAA      HA     CA        single      1.099    0.020
 LAA      O      C         double      1.220    0.020
 LAA      CB     CG        single      1.500    0.020
 LAA      HB     CB        single      1.099    0.020
 LAA      O1     CB        single      1.432    0.020
 LAA      CG     OD2       deloc       1.250    0.020
 LAA      OD1    CG        deloc       1.250    0.020
 LAA      HO1    O1        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
 LAA      OD2    CG     OD1     123.000    3.000
 LAA      OD2    CG     CB      118.500    3.000
 LAA      OD1    CG     CB      118.500    3.000
 LAA      CG     CB     HB      108.810    3.000
 LAA      CG     CB     O1      109.470    3.000
 LAA      CG     CB     CA      109.470    3.000
 LAA      HB     CB     O1      109.470    3.000
 LAA      HB     CB     CA      108.340    3.000
 LAA      O1     CB     CA      109.470    3.000
 LAA      CB     O1     HO1     109.470    3.000
 LAA      CB     CA     HA      108.340    3.000
 LAA      CB     CA     N1      109.470    3.000
 LAA      CB     CA     C       109.470    3.000
 LAA      HA     CA     N1      109.470    3.000
 LAA      HA     CA     C       108.810    3.000
 LAA      N1     CA     C       109.470    3.000
 LAA      CA     N1     HN1A    120.000    3.000
 LAA      CA     N1     HN1     120.000    3.000
 LAA      HN1A   N1     HN1     120.000    3.000
 LAA      CA     C      O       120.500    3.000
 LAA      CA     C      N       120.000    3.000
 LAA      O      C      N       123.000    3.000
 LAA      C      N      HNA     120.000    3.000
 LAA      C      N      HN      120.000    3.000
 LAA      HNA    N      HN      120.000    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
 LAA      var_1    OD2    CG     CB     CA      -115.014   20.000   3
 LAA      var_2    CG     CB     O1     HO1      -60.031   20.000   1
 LAA      var_3    CG     CB     CA     C       -179.968   20.000   3
 LAA      var_4    CB     CA     N1     HN1      176.064   20.000   1
 LAA      var_5    CB     CA     C      N        -79.988   20.000   3
 LAA      CONST_1  CA     C      N      HN         0.000    0.000   0
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
 LAA      chir_01  CA     N1     C      CB        positiv
 LAA      chir_02  CB     CA     CG     O1        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
 LAA      plan-1    N         0.020
 LAA      plan-1    C         0.020
 LAA      plan-1    HN        0.020
 LAA      plan-1    HNA       0.020
 LAA      plan-2    N1        0.020
 LAA      plan-2    CA        0.020
 LAA      plan-2    HN1       0.020
 LAA      plan-2    HN1A      0.020
 LAA      plan-3    C         0.020
 LAA      plan-3    N         0.020
 LAA      plan-3    CA        0.020
 LAA      plan-3    O         0.020
 LAA      plan-3    HNA       0.020
 LAA      plan-3    HN        0.020
 LAA      plan-4    CG        0.020
 LAA      plan-4    CB        0.020
 LAA      plan-4    OD1       0.020
 LAA      plan-4    OD2       0.020
# ------------------------------------------------------
