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
MLM      MLM '3-AMINO-3-OXOPROPANOIC ACID         ' non-polymer        11   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MLM
#
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
 MLM           O3     O    O         0.000      0.000    0.000    0.000
 MLM           C3     C    C         0.000     -1.012    0.000    0.667
 MLM           N6     N    NH2       0.000     -0.932    0.000    2.012
 MLM           H6N2   H    H         0.000     -1.775    0.000    2.574
 MLM           H6N1   H    H         0.000     -0.028    0.000    2.471
 MLM           C2     C    CH2       0.000     -2.359    0.000   -0.008
 MLM           H2C1   H    H         0.000     -2.915    0.891    0.291
 MLM           H2C2   H    H         0.000     -2.915   -0.891    0.291
 MLM           C1     C    C         0.000     -2.172    0.000   -1.503
 MLM           O1     O    OC       -0.500     -3.169    0.000   -2.257
 MLM           O2     O    OC       -0.500     -1.019    0.000   -1.989
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
 MLM      O3     n/a    C3     START
 MLM      C3     O3     C2     .
 MLM      N6     C3     H6N1   .
 MLM      H6N2   N6     .      .
 MLM      H6N1   N6     .      .
 MLM      C2     C3     C1     .
 MLM      H2C1   C2     .      .
 MLM      H2C2   C2     .      .
 MLM      C1     C2     O2     .
 MLM      O1     C1     .      .
 MLM      O2     C1     .      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
 MLM      O1     C1        deloc       1.250    0.020
 MLM      O2     C1        deloc       1.250    0.020
 MLM      C1     C2        single      1.510    0.020
 MLM      C2     C3        single      1.510    0.020
 MLM      H2C1   C2        single      1.092    0.020
 MLM      H2C2   C2        single      1.092    0.020
 MLM      C3     O3        double      1.220    0.020
 MLM      N6     C3        single      1.332    0.020
 MLM      H6N1   N6        single      1.010    0.020
 MLM      H6N2   N6        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
 MLM      O3     C3     N6      123.000    3.000
 MLM      O3     C3     C2      120.500    3.000
 MLM      N6     C3     C2      116.500    3.000
 MLM      C3     N6     H6N2    120.000    3.000
 MLM      C3     N6     H6N1    120.000    3.000
 MLM      H6N2   N6     H6N1    120.000    3.000
 MLM      C3     C2     H2C1    109.470    3.000
 MLM      C3     C2     H2C2    109.470    3.000
 MLM      C3     C2     C1      109.470    3.000
 MLM      H2C1   C2     H2C2    107.900    3.000
 MLM      H2C1   C2     C1      109.470    3.000
 MLM      H2C2   C2     C1      109.470    3.000
 MLM      C2     C1     O1      118.500    3.000
 MLM      C2     C1     O2      118.500    3.000
 MLM      O1     C1     O2      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
 MLM      CONST_1  O3     C3     N6     H6N1       0.000    0.000   0
 MLM      var_1    O3     C3     C2     C1         0.000   20.000   3
 MLM      var_2    C3     C2     C1     O2         0.000   20.000   3
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
 MLM      plan-1    C1        0.020
 MLM      plan-1    O1        0.020
 MLM      plan-1    O2        0.020
 MLM      plan-1    C2        0.020
 MLM      plan-2    C3        0.020
 MLM      plan-2    C2        0.020
 MLM      plan-2    O3        0.020
 MLM      plan-2    N6        0.020
 MLM      plan-2    H6N2      0.020
 MLM      plan-2    H6N1      0.020
 MLM      plan-3    N6        0.020
 MLM      plan-3    C3        0.020
 MLM      plan-3    H6N1      0.020
 MLM      plan-3    H6N2      0.020
# ------------------------------------------------------
