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
ALU      ALU 'METHYL HYDROGEN (S)-ACETYLPHOSPHONAT' non-polymer        15   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALU
#
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
 ALU           O2     O    O         0.000      0.000    0.000    0.000
 ALU           P1     P    P         0.000     -1.308    0.039    0.693
 ALU           O1     O    OH1       0.000     -1.695    1.567    1.021
 ALU           H1     H    H         0.000     -2.524    1.769    1.475
 ALU           C2     C    C         0.000     -1.202   -0.904    2.238
 ALU           O5     O    O         0.000     -1.922   -1.856    2.416
 ALU           C3     C    CH3       0.000     -0.214   -0.498    3.302
 ALU           H3C3   H    H         0.000     -0.056    0.548    3.259
 ALU           H3C2   H    H         0.000     -0.594   -0.757    4.257
 ALU           H3C1   H    H         0.000      0.706   -1.000    3.142
 ALU           O3     O    O2        0.000     -2.436   -0.608   -0.255
 ALU           C5     C    CH3       0.000     -2.688   -0.156   -1.587
 ALU           H5C3   H    H         0.000     -1.812   -0.268   -2.170
 ALU           H5C2   H    H         0.000     -3.471   -0.728   -2.013
 ALU           H5C1   H    H         0.000     -2.970    0.865   -1.566
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
 ALU      O2     n/a    P1     START
 ALU      P1     O2     O3     .
 ALU      O1     P1     H1     .
 ALU      H1     O1     .      .
 ALU      C2     P1     C3     .
 ALU      O5     C2     .      .
 ALU      C3     C2     H3C1   .
 ALU      H3C3   C3     .      .
 ALU      H3C2   C3     .      .
 ALU      H3C1   C3     .      .
 ALU      O3     P1     C5     .
 ALU      C5     O3     H5C1   .
 ALU      H5C3   C5     .      .
 ALU      H5C2   C5     .      .
 ALU      H5C1   C5     .      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
 ALU      C5     O3        single      1.426    0.020
 ALU      O3     P1        single      1.610    0.020
 ALU      C3     C2        single      1.500    0.020
 ALU      O5     C2        double      1.220    0.020
 ALU      C2     P1        single      1.715    0.020
 ALU      O1     P1        single      1.610    0.020
 ALU      P1     O2        double      1.480    0.020
 ALU      H5C1   C5        single      1.059    0.020
 ALU      H5C2   C5        single      1.059    0.020
 ALU      H5C3   C5        single      1.059    0.020
 ALU      H3C1   C3        single      1.059    0.020
 ALU      H3C2   C3        single      1.059    0.020
 ALU      H3C3   C3        single      1.059    0.020
 ALU      H1     O1        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
 ALU      O2     P1     C2      109.500    3.000
 ALU      O2     P1     O1      109.500    3.000
 ALU      O2     P1     O3      109.500    3.000
 ALU      C2     P1     O1      109.500    3.000
 ALU      C2     P1     O3      109.500    3.000
 ALU      O1     P1     O3      109.500    3.000
 ALU      P1     C2     O5      120.000    3.000
 ALU      P1     C2     C3      120.000    3.000
 ALU      O5     C2     C3      123.000    3.000
 ALU      C2     C3     H3C3    109.470    3.000
 ALU      C2     C3     H3C2    109.470    3.000
 ALU      C2     C3     H3C1    109.470    3.000
 ALU      H3C3   C3     H3C2    109.470    3.000
 ALU      H3C3   C3     H3C1    109.470    3.000
 ALU      H3C2   C3     H3C1    109.470    3.000
 ALU      P1     O1     H1      120.000    3.000
 ALU      P1     O3     C5      120.000    3.000
 ALU      O3     C5     H5C3    109.470    3.000
 ALU      O3     C5     H5C2    109.470    3.000
 ALU      O3     C5     H5C1    109.470    3.000
 ALU      H5C3   C5     H5C2    109.470    3.000
 ALU      H5C3   C5     H5C1    109.470    3.000
 ALU      H5C2   C5     H5C1    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
 ALU      var_1    O2     P1     C2     C3        60.001   20.000   1
 ALU      var_2    P1     C2     C3     H3C1     -90.046   20.000   1
 ALU      var_3    O2     P1     O1     H1      -179.979   20.000   1
 ALU      var_4    O2     P1     O3     C5       -54.984   20.000   1
 ALU      var_5    P1     O3     C5     H5C1     -60.004   20.000   1
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
 ALU      plan-1    C2        0.020
 ALU      plan-1    C3        0.000
 ALU      plan-1    O5        0.000
 ALU      plan-1    P1        0.000
# ------------------------------------------------------
