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
APO      APO 'D-2-AMINO-3-PHOSPHONO-PROPIONIC ACID' non-polymer        17  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APO
#
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
 APO           O10    O    O         0.000      0.000    0.000    0.000
 APO           P7     P    P         0.000     -0.871   -1.019   -0.625
 APO           O8     O    OH1       0.000     -0.690   -2.423    0.144
 APO           HO8    H    H         0.000      0.178   -2.847    0.178
 APO           O9     O    OH1       0.000     -0.465   -1.200   -2.171
 APO           HO9    H    H         0.000     -0.941   -1.833   -2.725
 APO           C6     C    CH2       0.000     -2.610   -0.486   -0.511
 APO           HC61   H    H         0.000     -2.886   -0.365    0.539
 APO           HC62   H    H         0.000     -3.253   -1.239   -0.971
 APO           C1     C    CH1       0.000     -2.782    0.847   -1.240
 APO           HC1    H    H         0.000     -2.135    1.604   -0.777
 APO           N2     N    NH2       0.000     -2.411    0.684   -2.653
 APO           HN22   H    H         0.000     -1.658    1.232   -3.050
 APO           HN21   H    H         0.000     -2.906    0.021   -3.239
 APO           C3     C    C         0.000     -4.219    1.289   -1.149
 APO           O4     O    OC       -0.500     -5.040    0.942   -2.027
 APO           O5     O    OC       -0.500     -4.593    2.003   -0.192
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
 APO      O10    n/a    P7     START
 APO      P7     O10    C6     .
 APO      O8     P7     HO8    .
 APO      HO8    O8     .      .
 APO      O9     P7     HO9    .
 APO      HO9    O9     .      .
 APO      C6     P7     C1     .
 APO      HC61   C6     .      .
 APO      HC62   C6     .      .
 APO      C1     C6     C3     .
 APO      HC1    C1     .      .
 APO      N2     C1     HN21   .
 APO      HN22   N2     .      .
 APO      HN21   N2     .      .
 APO      C3     C1     O5     .
 APO      O4     C3     .      .
 APO      O5     C3     .      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
 APO      N2     C1        single      1.450    0.020
 APO      C3     C1        single      1.500    0.020
 APO      C1     C6        single      1.524    0.020
 APO      HC1    C1        single      1.099    0.020
 APO      HN21   N2        single      1.010    0.020
 APO      HN22   N2        single      1.010    0.020
 APO      O4     C3        deloc       1.250    0.020
 APO      O5     C3        deloc       1.250    0.020
 APO      C6     P7        single      1.812    0.020
 APO      HC61   C6        single      1.092    0.020
 APO      HC62   C6        single      1.092    0.020
 APO      O8     P7        single      1.610    0.020
 APO      O9     P7        single      1.610    0.020
 APO      P7     O10       double      1.480    0.020
 APO      HO8    O8        single      0.967    0.020
 APO      HO9    O9        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
 APO      O10    P7     O8      109.500    3.000
 APO      O10    P7     O9      109.500    3.000
 APO      O10    P7     C6      109.500    3.000
 APO      O8     P7     O9      109.500    3.000
 APO      O8     P7     C6      109.500    3.000
 APO      O9     P7     C6      109.500    3.000
 APO      P7     O8     HO8     120.000    3.000
 APO      P7     O9     HO9     120.000    3.000
 APO      P7     C6     HC61    109.500    3.000
 APO      P7     C6     HC62    109.500    3.000
 APO      P7     C6     C1      109.500    3.000
 APO      HC61   C6     HC62    107.900    3.000
 APO      HC61   C6     C1      109.470    3.000
 APO      HC62   C6     C1      109.470    3.000
 APO      C6     C1     HC1     108.340    3.000
 APO      C6     C1     N2      109.470    3.000
 APO      C6     C1     C3      109.470    3.000
 APO      HC1    C1     N2      109.470    3.000
 APO      HC1    C1     C3      108.810    3.000
 APO      N2     C1     C3      109.470    3.000
 APO      C1     N2     HN22    120.000    3.000
 APO      C1     N2     HN21    120.000    3.000
 APO      HN22   N2     HN21    120.000    3.000
 APO      C1     C3     O4      118.500    3.000
 APO      C1     C3     O5      118.500    3.000
 APO      O4     C3     O5      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
 APO      var_1    O10    P7     O8     HO8      -60.032   20.000   1
 APO      var_2    O10    P7     O9     HO9      179.985   20.000   1
 APO      var_3    O10    P7     C6     C1        60.045   20.000   1
 APO      var_4    P7     C6     C1     C3       179.946   20.000   3
 APO      var_5    C6     C1     N2     HN21      59.982   20.000   1
 APO      var_6    C6     C1     C3     O5        89.942   20.000   3
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
 APO      chir_01  C1     N2     C3     C6        negativ
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
 APO      plan-1    N2        0.020
 APO      plan-1    C1        0.020
 APO      plan-1    HN21      0.020
 APO      plan-1    HN22      0.020
 APO      plan-2    C3        0.020
 APO      plan-2    C1        0.020
 APO      plan-2    O4        0.020
 APO      plan-2    O5        0.020
# ------------------------------------------------------
