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
AHB      AHB 'BETA-HYDROXYASPARAGINE              ' peptide            17  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AHB
#
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
 AHB           N      N    NH2       0.000      0.000    0.000    0.000
 AHB           HN1    H    H         0.000      0.865    0.394   -0.350
 AHB           HN2    H    H         0.000     -0.217    0.076    0.987
 AHB           CA     C    CH1       0.000     -0.932   -0.675   -0.914
 AHB           HA     H    H         0.000     -0.999   -1.739   -0.648
 AHB           CB     C    CH1       0.000     -2.315   -0.031   -0.799
 AHB           HB     H    H         0.000     -3.032   -0.592   -1.415
 AHB           OB     O    OH1       0.000     -2.251    1.322   -1.255
 AHB           HOB    H    H         0.000     -1.620    1.814   -0.714
 AHB           CG     C    C         0.000     -2.762   -0.056    0.640
 AHB           OD1    O    O         0.000     -2.914    0.984    1.245
 AHB           ND2    N    NH2       0.000     -2.993   -1.233    1.254
 AHB           HD22   H    H         0.000     -2.866   -2.104    0.753
 AHB           HD21   H    H         0.000     -3.293   -1.254    2.221
 AHB           C      C    C         0.000     -0.431   -0.540   -2.329
 AHB           O      O    OC       -0.500      0.389    0.358   -2.620
 AHB           OXT    O    OC       -0.500     -0.836   -1.328   -3.213
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
 AHB      N      n/a    CA     START
 AHB      HN1    N      .      .
 AHB      HN2    N      .      .
 AHB      CA     N      C      .
 AHB      HA     CA     .      .
 AHB      CB     CA     CG     .
 AHB      HB     CB     .      .
 AHB      OB     CB     HOB    .
 AHB      HOB    OB     .      .
 AHB      CG     CB     ND2    .
 AHB      OD1    CG     .      .
 AHB      ND2    CG     HD21   .
 AHB      HD22   ND2    .      .
 AHB      HD21   ND2    .      .
 AHB      C      CA     .      END
 AHB      O      C      .      .
 AHB      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
 AHB      CA     N         single      1.450    0.020
 AHB      CB     CA        single      1.524    0.020
 AHB      C      CA        single      1.500    0.020
 AHB      HA     CA        single      1.099    0.020
 AHB      OB     CB        single      1.432    0.020
 AHB      CG     CB        single      1.500    0.020
 AHB      HB     CB        single      1.099    0.020
 AHB      HOB    OB        single      0.967    0.020
 AHB      OD1    CG        double      1.220    0.020
 AHB      ND2    CG        single      1.332    0.020
 AHB      O      C         deloc       1.250    0.020
 AHB      OXT    C         deloc       1.250    0.020
 AHB      HN1    N         single      1.010    0.020
 AHB      HN2    N         single      1.010    0.020
 AHB      HD21   ND2       single      1.010    0.020
 AHB      HD22   ND2       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
 AHB      HN1    N      HN2     120.000    3.000
 AHB      HN1    N      CA      120.000    3.000
 AHB      HN2    N      CA      120.000    3.000
 AHB      N      CA     HA      109.470    3.000
 AHB      N      CA     CB      109.470    3.000
 AHB      N      CA     C       109.470    3.000
 AHB      HA     CA     CB      108.340    3.000
 AHB      HA     CA     C       108.810    3.000
 AHB      CB     CA     C       109.470    3.000
 AHB      CA     CB     HB      108.340    3.000
 AHB      CA     CB     OB      109.470    3.000
 AHB      CA     CB     CG      109.470    3.000
 AHB      HB     CB     OB      109.470    3.000
 AHB      HB     CB     CG      108.810    3.000
 AHB      OB     CB     CG      109.470    3.000
 AHB      CB     OB     HOB     109.470    3.000
 AHB      CB     CG     OD1     120.500    3.000
 AHB      CB     CG     ND2     120.000    3.000
 AHB      OD1    CG     ND2     123.000    3.000
 AHB      CG     ND2    HD22    120.000    3.000
 AHB      CG     ND2    HD21    120.000    3.000
 AHB      HD22   ND2    HD21    120.000    3.000
 AHB      CA     C      O       118.500    3.000
 AHB      CA     C      OXT     118.500    3.000
 AHB      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
 AHB      var_1    HN2    N      CA     C        175.000   20.000   1
 AHB      var_2    N      CA     CB     CG       -55.058   20.000   3
 AHB      var_3    CA     CB     OB     HOB      -59.955   20.000   1
 AHB      var_4    CA     CB     CG     ND2      -64.969   20.000   3
 AHB      CONST_1  CB     CG     ND2    HD21     180.000    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
 AHB      chir_01  CA     N      CB     C         negativ
 AHB      chir_02  CB     CA     OB     CG        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
 AHB      plan-1    N         0.020
 AHB      plan-1    CA        0.020
 AHB      plan-1    HN1       0.020
 AHB      plan-1    HN2       0.020
 AHB      plan-2    CG        0.020
 AHB      plan-2    CB        0.020
 AHB      plan-2    OD1       0.020
 AHB      plan-2    ND2       0.020
 AHB      plan-2    HD22      0.020
 AHB      plan-2    HD21      0.020
 AHB      plan-3    ND2       0.020
 AHB      plan-3    CG        0.020
 AHB      plan-3    HD21      0.020
 AHB      plan-3    HD22      0.020
 AHB      plan-4    C         0.020
 AHB      plan-4    CA        0.020
 AHB      plan-4    O         0.020
 AHB      plan-4    OXT       0.020
# ------------------------------------------------------
