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
AL0      AL0 '3-[HYDROXY(NITROSO)AMINO]-L-ALANINE ' non-polymer        16  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AL0
#
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
 AL0           OXT    O    OC       -0.500      0.000    0.000    0.000
 AL0           C      C    C         0.000     -0.853    0.913    0.050
 AL0           O      O    OC       -0.500     -0.532    2.087   -0.241
 AL0           CA     C    CH1       0.000     -2.269    0.601    0.460
 AL0           HA     H    H         0.000     -2.260   -0.126    1.284
 AL0           N      N    NH2       0.000     -2.936    1.833    0.900
 AL0           HN2    H    H         0.000     -3.300    1.909    1.843
 AL0           HN1    H    H         0.000     -3.036    2.616    0.265
 AL0           CB     C    CH2       0.000     -3.026    0.010   -0.732
 AL0           HB1    H    H         0.000     -2.584   -0.951   -1.003
 AL0           HB2    H    H         0.000     -2.959    0.693   -1.580
 AL0           NG     N    N         0.000     -4.432   -0.184   -0.370
 AL0           OD1    O    OH1       0.000     -5.371    0.853   -0.591
 AL0           HD1    H    H         0.000     -6.250    0.568   -0.300
 AL0           ND2    N    N         0.000     -4.816   -1.300    0.151
 AL0           OE     O    O         0.000     -5.986   -1.461    0.453
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
 AL0      OXT    n/a    C      START
 AL0      C      OXT    CA     .
 AL0      O      C      .      .
 AL0      CA     C      CB     .
 AL0      HA     CA     .      .
 AL0      N      CA     HN1    .
 AL0      HN2    N      .      .
 AL0      HN1    N      .      .
 AL0      CB     CA     NG     .
 AL0      HB1    CB     .      .
 AL0      HB2    CB     .      .
 AL0      NG     CB     ND2    .
 AL0      OD1    NG     HD1    .
 AL0      HD1    OD1    .      .
 AL0      ND2    NG     OE     .
 AL0      OE     ND2    .      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
 AL0      N      CA        single      1.450    0.020
 AL0      HN1    N         single      1.010    0.020
 AL0      HN2    N         single      1.010    0.020
 AL0      CA     C         single      1.500    0.020
 AL0      CB     CA        single      1.524    0.020
 AL0      HA     CA        single      1.099    0.020
 AL0      O      C         deloc       1.250    0.020
 AL0      C      OXT       deloc       1.250    0.020
 AL0      NG     CB        single      1.455    0.020
 AL0      HB1    CB        single      1.092    0.020
 AL0      HB2    CB        single      1.092    0.020
 AL0      OD1    NG        single      1.392    0.020
 AL0      ND2    NG        single      1.410    0.020
 AL0      HD1    OD1       single      0.967    0.020
 AL0      OE     ND2       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
 AL0      OXT    C      O       123.000    3.000
 AL0      OXT    C      CA      118.500    3.000
 AL0      O      C      CA      118.500    3.000
 AL0      C      CA     HA      108.810    3.000
 AL0      C      CA     N       109.470    3.000
 AL0      C      CA     CB      109.470    3.000
 AL0      HA     CA     N       109.470    3.000
 AL0      HA     CA     CB      108.340    3.000
 AL0      N      CA     CB      109.470    3.000
 AL0      CA     N      HN2     120.000    3.000
 AL0      CA     N      HN1     120.000    3.000
 AL0      HN2    N      HN1     120.000    3.000
 AL0      CA     CB     HB1     109.470    3.000
 AL0      CA     CB     HB2     109.470    3.000
 AL0      CA     CB     NG      105.000    3.000
 AL0      HB1    CB     HB2     107.900    3.000
 AL0      HB1    CB     NG      109.470    3.000
 AL0      HB2    CB     NG      109.470    3.000
 AL0      CB     NG     OD1     120.000    3.000
 AL0      CB     NG     ND2     120.000    3.000
 AL0      OD1    NG     ND2     120.000    3.000
 AL0      NG     OD1    HD1     109.470    3.000
 AL0      NG     ND2    OE      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
 AL0      var_1    OXT    C      CA     CB       -79.984   20.000   3
 AL0      var_2    C      CA     N      HN1       59.999   20.000   1
 AL0      var_3    C      CA     CB     NG      -175.023   20.000   3
 AL0      var_4    CA     CB     NG     ND2      -90.007   20.000   1
 AL0      var_5    CB     NG     OD1    HD1      179.976   20.000   1
 AL0      var_6    CB     NG     ND2    OE       179.989   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
 AL0      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
 AL0      plan-1    N         0.020
 AL0      plan-1    CA        0.020
 AL0      plan-1    HN1       0.020
 AL0      plan-1    HN2       0.020
 AL0      plan-2    C         0.020
 AL0      plan-2    CA        0.020
 AL0      plan-2    O         0.020
 AL0      plan-2    OXT       0.020
 AL0      plan-3    NG        0.020
 AL0      plan-3    CB        0.020
 AL0      plan-3    OD1       0.020
 AL0      plan-3    ND2       0.020
 AL0      plan-4    ND2       0.020
 AL0      plan-4    NG        0.020
 AL0      plan-4    OE        0.020
# ------------------------------------------------------
