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
ASX      ASX 'ASP/ASN AMBIGUOUS                   ' non-polymer        19   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASX
#
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
 ASX           O      O    O         0.000      0.000    0.000    0.000
 ASX           C      C    C1        0.000      1.124    0.194   -0.331
 ASX           H      H    H         0.000      1.939    0.146    0.370
 ASX           CA     C    CH1       0.000      1.338    0.502   -1.744
 ASX           HA     H    H         0.000      0.533    0.010   -2.308
 ASX           N      N    NH2       0.000      1.184    1.950   -1.945
 ASX           HN2    H    H         0.000      0.890    2.544   -1.179
 ASX           HN1    H    H         0.000      1.371    2.364   -2.851
 ASX           CB     C    CH2       0.000      2.651   -0.109   -2.214
 ASX           HB1    H    H         0.000      2.743   -1.123   -1.819
 ASX           HB2    H    H         0.000      3.485    0.498   -1.856
 ASX           CG     C    CH1       0.000      2.670   -0.152   -3.736
 ASX           HG     H    H         0.000      2.364   -1.208   -3.721
 ASX           XD2    N    NH2       0.000      1.530    0.184   -4.370
 ASX           HD22   H    H         0.000      0.723    0.366   -3.820
 ASX           HD21   H    H         0.000      1.542    0.235   -5.361
 ASX           XD1    N    NH2       0.000      3.709   -0.449   -4.355
 ASX           HD12   H    H         0.000      4.514   -0.575   -3.817
 ASX           HD11   H    H         0.000      3.629   -0.531   -5.325
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
 ASX      O      n/a    C      START
 ASX      C      O      CA     .
 ASX      H      C      .      .
 ASX      CA     C      CB     .
 ASX      HA     CA     .      .
 ASX      N      CA     HN1    .
 ASX      HN2    N      .      .
 ASX      HN1    N      .      .
 ASX      CB     CA     CG     .
 ASX      HB1    CB     .      .
 ASX      HB2    CB     .      .
 ASX      CG     CB     XD1    .
 ASX      HG     CG     .      .
 ASX      XD2    CG     HD21   .
 ASX      HD22   XD2    .      .
 ASX      HD21   XD2    .      .
 ASX      XD1    CG     HD11   .
 ASX      HD12   XD1    .      .
 ASX      HD11   XD1    .      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
 ASX      N      CA        single      1.450    0.020
 ASX      CA     C         single      1.510    0.020
 ASX      CB     CA        single      1.524    0.020
 ASX      HA     CA        single      1.099    0.020
 ASX      C      O         double      1.220    0.020
 ASX      H      C         single      1.077    0.020
 ASX      CG     CB        single      1.524    0.020
 ASX      HB1    CB        single      1.092    0.020
 ASX      HB2    CB        single      1.092    0.020
 ASX      XD1    CG        single      1.450    0.020
 ASX      XD2    CG        single      1.450    0.020
 ASX      HG     CG        single      1.099    0.020
 ASX      HN1    N         single      1.010    0.020
 ASX      HN2    N         single      1.010    0.020
 ASX      HD11   XD1       single      1.010    0.020
 ASX      HD12   XD1       single      1.010    0.020
 ASX      HD21   XD2       single      1.010    0.020
 ASX      HD22   XD2       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
 ASX      O      C      H       123.000    3.000
 ASX      O      C      CA      120.500    3.000
 ASX      H      C      CA      120.000    3.000
 ASX      C      CA     HA      108.810    3.000
 ASX      C      CA     N       109.470    3.000
 ASX      C      CA     CB      109.470    3.000
 ASX      HA     CA     N       109.470    3.000
 ASX      HA     CA     CB      108.340    3.000
 ASX      N      CA     CB      109.470    3.000
 ASX      CA     N      HN2     120.000    3.000
 ASX      CA     N      HN1     120.000    3.000
 ASX      HN2    N      HN1     120.000    3.000
 ASX      CA     CB     HB1     109.470    3.000
 ASX      CA     CB     HB2     109.470    3.000
 ASX      CA     CB     CG      111.000    3.000
 ASX      HB1    CB     HB2     107.900    3.000
 ASX      HB1    CB     CG      109.470    3.000
 ASX      HB2    CB     CG      109.470    3.000
 ASX      CB     CG     HG      108.340    3.000
 ASX      CB     CG     XD2     109.470    3.000
 ASX      CB     CG     XD1     109.470    3.000
 ASX      HG     CG     XD2     109.470    3.000
 ASX      HG     CG     XD1     109.470    3.000
 ASX      XD2    CG     XD1     109.470    3.000
 ASX      CG     XD2    HD22    120.000    3.000
 ASX      CG     XD2    HD21    120.000    3.000
 ASX      HD22   XD2    HD21    120.000    3.000
 ASX      CG     XD1    HD12    120.000    3.000
 ASX      CG     XD1    HD11    120.000    3.000
 ASX      HD12   XD1    HD11    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
 ASX      var_1    O      C      CA     CB      -144.432   20.000   1
 ASX      var_2    C      CA     N      HN1      175.000   20.000   1
 ASX      var_3    C      CA     CB     CG       163.160   20.000   3
 ASX      var_4    CA     CB     CG     XD1      170.581   20.000   3
 ASX      var_5    CB     CG     XD2    HD21     175.000   20.000   1
 ASX      var_6    CB     CG     XD1    HD11     175.000   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
 ASX      chir_01  CA     N      C      CB        positiv
 ASX      chir_02  CG     CB     XD1    XD2       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
 ASX      plan-1    N         0.020
 ASX      plan-1    CA        0.020
 ASX      plan-1    HN1       0.020
 ASX      plan-1    HN2       0.020
 ASX      plan-2    C         0.020
 ASX      plan-2    CA        0.020
 ASX      plan-2    O         0.020
 ASX      plan-2    H         0.020
 ASX      plan-3    XD1       0.020
 ASX      plan-3    CG        0.020
 ASX      plan-3    HD11      0.020
 ASX      plan-3    HD12      0.020
 ASX      plan-4    XD2       0.020
 ASX      plan-4    CG        0.020
 ASX      plan-4    HD21      0.020
 ASX      plan-4    HD22      0.020
# ------------------------------------------------------
