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
X09      X09 'AMINO-AUSTRALINE                    ' non-polymer        29  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X09
#
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
 X09           OAB    O    OH1       0.000      0.000    0.000    0.000
 X09           HAB    H    H         0.000      0.834   -0.466    0.149
 X09           CAH    C    CH1       0.000     -0.890   -0.841   -0.738
 X09           HAH    H    H         0.000     -0.432   -1.135   -1.693
 X09           CAF    C    CH2       0.000     -1.255   -2.093    0.091
 X09           HAF1   H    H         0.000     -0.521   -2.311    0.869
 X09           HAF2   H    H         0.000     -1.400   -2.980   -0.530
 X09           CAG    C    CH2       0.000     -2.600   -1.694    0.745
 X09           HAG1   H    H         0.000     -2.460   -1.070    1.630
 X09           HAG2   H    H         0.000     -3.207   -2.563    1.006
 X09           NAM    N    NT        0.000     -3.285   -0.909   -0.313
 X09           CAL    C    CH1       0.000     -2.224   -0.120   -0.987
 X09           HAL    H    H         0.000     -2.427    0.002   -2.060
 X09           CAJ    C    CH1       0.000     -2.212    1.240   -0.248
 X09           HAJ    H    H         0.000     -1.645    1.172    0.691
 X09           OAD    O    OH1       0.000     -1.691    2.274   -1.086
 X09           HAD    H    H         0.000     -1.784    3.127   -0.641
 X09           CAK    C    CH1       0.000     -4.234    0.031    0.312
 X09           HAK    H    H         0.000     -4.276   -0.144    1.396
 X09           CAE    C    CH2       0.000     -5.625   -0.151   -0.299
 X09           HAE1   H    H         0.000     -5.596    0.120   -1.357
 X09           HAE2   H    H         0.000     -6.337    0.492    0.221
 X09           NAA    N    NH2       0.000     -6.039   -1.554   -0.163
 X09           HAA2   H    H         0.000     -6.303   -2.092   -0.981
 X09           HAA1   H    H         0.000     -6.065   -1.994    0.749
 X09           CAI    C    CH1       0.000     -3.722    1.459    0.031
 X09           HAI    H    H         0.000     -4.223    1.885   -0.849
 X09           OAC    O    OH1       0.000     -3.909    2.296    1.174
 X09           HAC    H    H         0.000     -3.513    3.162    1.006
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
 X09      OAB    n/a    CAH    START
 X09      HAB    OAB    .      .
 X09      CAH    OAB    CAF    .
 X09      HAH    CAH    .      .
 X09      CAF    CAH    CAG    .
 X09      HAF1   CAF    .      .
 X09      HAF2   CAF    .      .
 X09      CAG    CAF    NAM    .
 X09      HAG1   CAG    .      .
 X09      HAG2   CAG    .      .
 X09      NAM    CAG    CAK    .
 X09      CAL    NAM    CAJ    .
 X09      HAL    CAL    .      .
 X09      CAJ    CAL    OAD    .
 X09      HAJ    CAJ    .      .
 X09      OAD    CAJ    HAD    .
 X09      HAD    OAD    .      .
 X09      CAK    NAM    CAI    .
 X09      HAK    CAK    .      .
 X09      CAE    CAK    NAA    .
 X09      HAE1   CAE    .      .
 X09      HAE2   CAE    .      .
 X09      NAA    CAE    HAA1   .
 X09      HAA2   NAA    .      .
 X09      HAA1   NAA    .      .
 X09      CAI    CAK    OAC    .
 X09      HAI    CAI    .      .
 X09      OAC    CAI    HAC    .
 X09      HAC    OAC    .      END
 X09      CAI    CAJ    .    ADD
 X09      CAL    CAH    .    ADD
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
 X09      OAC    CAI       single      1.432    0.020
 X09      CAI    CAJ       single      1.524    0.020
 X09      CAI    CAK       single      1.524    0.020
 X09      OAD    CAJ       single      1.432    0.020
 X09      CAJ    CAL       single      1.524    0.020
 X09      CAL    CAH       single      1.524    0.020
 X09      CAL    NAM       single      1.469    0.020
 X09      CAH    OAB       single      1.432    0.020
 X09      CAF    CAH       single      1.524    0.020
 X09      CAG    CAF       single      1.524    0.020
 X09      NAM    CAG       single      1.469    0.020
 X09      CAK    NAM       single      1.469    0.020
 X09      CAE    CAK       single      1.524    0.020
 X09      NAA    CAE       single      1.450    0.020
 X09      HAC    OAC       single      0.967    0.020
 X09      HAI    CAI       single      1.099    0.020
 X09      HAJ    CAJ       single      1.099    0.020
 X09      HAK    CAK       single      1.099    0.020
 X09      HAD    OAD       single      0.967    0.020
 X09      HAL    CAL       single      1.099    0.020
 X09      HAH    CAH       single      1.099    0.020
 X09      HAB    OAB       single      0.967    0.020
 X09      HAF1   CAF       single      1.092    0.020
 X09      HAF2   CAF       single      1.092    0.020
 X09      HAG1   CAG       single      1.092    0.020
 X09      HAG2   CAG       single      1.092    0.020
 X09      HAE1   CAE       single      1.092    0.020
 X09      HAE2   CAE       single      1.092    0.020
 X09      HAA1   NAA       single      1.010    0.020
 X09      HAA2   NAA       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
 X09      HAB    OAB    CAH     109.470    3.000
 X09      OAB    CAH    HAH     109.470    3.000
 X09      OAB    CAH    CAF     109.470    3.000
 X09      OAB    CAH    CAL     109.470    3.000
 X09      HAH    CAH    CAF     108.340    3.000
 X09      HAH    CAH    CAL     108.340    3.000
 X09      CAF    CAH    CAL     111.000    3.000
 X09      CAH    CAF    HAF1    109.470    3.000
 X09      CAH    CAF    HAF2    109.470    3.000
 X09      CAH    CAF    CAG     111.000    3.000
 X09      HAF1   CAF    HAF2    107.900    3.000
 X09      HAF1   CAF    CAG     109.470    3.000
 X09      HAF2   CAF    CAG     109.470    3.000
 X09      CAF    CAG    HAG1    109.470    3.000
 X09      CAF    CAG    HAG2    109.470    3.000
 X09      CAF    CAG    NAM     109.470    3.000
 X09      HAG1   CAG    HAG2    107.900    3.000
 X09      HAG1   CAG    NAM     109.470    3.000
 X09      HAG2   CAG    NAM     109.470    3.000
 X09      CAG    NAM    CAL     109.470    3.000
 X09      CAG    NAM    CAK     109.470    3.000
 X09      CAL    NAM    CAK     109.500    3.000
 X09      NAM    CAL    HAL     109.500    3.000
 X09      NAM    CAL    CAJ     109.500    3.000
 X09      NAM    CAL    CAH     109.500    3.000
 X09      HAL    CAL    CAJ     108.340    3.000
 X09      HAL    CAL    CAH     108.340    3.000
 X09      CAJ    CAL    CAH     111.000    3.000
 X09      CAL    CAJ    HAJ     108.340    3.000
 X09      CAL    CAJ    OAD     109.470    3.000
 X09      CAL    CAJ    CAI     111.000    3.000
 X09      HAJ    CAJ    OAD     109.470    3.000
 X09      HAJ    CAJ    CAI     108.340    3.000
 X09      OAD    CAJ    CAI     109.470    3.000
 X09      CAJ    OAD    HAD     109.470    3.000
 X09      NAM    CAK    HAK     109.500    3.000
 X09      NAM    CAK    CAE     109.500    3.000
 X09      NAM    CAK    CAI     109.500    3.000
 X09      HAK    CAK    CAE     108.340    3.000
 X09      HAK    CAK    CAI     108.340    3.000
 X09      CAE    CAK    CAI     111.000    3.000
 X09      CAK    CAE    HAE1    109.470    3.000
 X09      CAK    CAE    HAE2    109.470    3.000
 X09      CAK    CAE    NAA     109.470    3.000
 X09      HAE1   CAE    HAE2    107.900    3.000
 X09      HAE1   CAE    NAA     109.470    3.000
 X09      HAE2   CAE    NAA     109.470    3.000
 X09      CAE    NAA    HAA2    120.000    3.000
 X09      CAE    NAA    HAA1    120.000    3.000
 X09      HAA2   NAA    HAA1    120.000    3.000
 X09      CAK    CAI    HAI     108.340    3.000
 X09      CAK    CAI    OAC     109.470    3.000
 X09      CAK    CAI    CAJ     111.000    3.000
 X09      HAI    CAI    OAC     109.470    3.000
 X09      HAI    CAI    CAJ     108.340    3.000
 X09      OAC    CAI    CAJ     109.470    3.000
 X09      CAI    OAC    HAC     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
 X09      var_1    HAB    OAB    CAH    CAF       64.235   20.000   1
 X09      var_2    OAB    CAH    CAF    CAG       90.000   20.000   3
 X09      var_3    CAH    CAF    CAG    NAM       30.000   20.000   3
 X09      var_4    CAF    CAG    NAM    CAK     -150.000   20.000   1
 X09      var_5    CAG    NAM    CAL    CAJ      -90.000   20.000   1
 X09      var_6    NAM    CAL    CAH    OAB     -120.000   20.000   3
 X09      var_7    NAM    CAL    CAJ    OAD     -150.000   20.000   3
 X09      var_8    CAL    CAJ    OAD    HAD      173.812   20.000   1
 X09      var_9    CAG    NAM    CAK    CAI      120.000   20.000   1
 X09      var_10   NAM    CAK    CAE    NAA       55.566   20.000   3
 X09      var_11   CAK    CAE    NAA    HAA1      56.124   20.000   1
 X09      var_12   NAM    CAK    CAI    OAC     -150.000   20.000   3
 X09      var_13   CAK    CAI    CAJ    CAL       30.000   20.000   3
 X09      var_14   CAK    CAI    OAC    HAC      175.088   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
 X09      chir_01  CAI    OAC    CAJ    CAK       negativ
 X09      chir_02  CAJ    CAI    OAD    CAL       positiv
 X09      chir_03  CAL    CAJ    CAH    NAM       negativ
 X09      chir_04  CAH    CAL    OAB    CAF       negativ
 X09      chir_05  NAM    CAL    CAG    CAK       negativ
 X09      chir_06  CAK    CAI    NAM    CAE       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
 X09      plan-1    NAA       0.020
 X09      plan-1    CAE       0.000
 X09      plan-1    HAA1      0.000
 X09      plan-1    HAA2      0.000
# ------------------------------------------------------
