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
ACB      ACB '3-METHYL-ASPARTIC ACID              ' non-polymer        17  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACB
#
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
 ACB           OXT    O    OC       -0.500      0.000    0.000    0.000
 ACB           C      C    C         0.000     -1.209   -0.317    0.042
 ACB           O      O    OC       -0.500     -1.627   -1.062    0.956
 ACB           C3     C    CH1       0.000     -2.162    0.200   -1.004
 ACB           H3     H    H         0.000     -2.173    1.299   -0.977
 ACB           C4     C    CH3       0.000     -1.706   -0.272   -2.386
 ACB           H43    H    H         0.000     -2.375    0.091   -3.123
 ACB           H42    H    H         0.000     -0.732    0.096   -2.583
 ACB           H41    H    H         0.000     -1.694   -1.331   -2.412
 ACB           C2     C    CH1       0.000     -3.567   -0.332   -0.721
 ACB           H2     H    H         0.000     -3.555   -1.430   -0.748
 ACB           N2     N    NH2       0.000     -4.005    0.121    0.606
 ACB           HN22   H    H         0.000     -4.239   -0.553    1.325
 ACB           HN21   H    H         0.000     -4.076    1.111    0.811
 ACB           C1     C    C         0.000     -4.519    0.185   -1.769
 ACB           O1     O    OC       -0.500     -5.120    1.267   -1.588
 ACB           O2     O    OC       -0.500     -4.710   -0.469   -2.818
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
 ACB      OXT    n/a    C      START
 ACB      C      OXT    C3     .
 ACB      O      C      .      .
 ACB      C3     C      C2     .
 ACB      H3     C3     .      .
 ACB      C4     C3     H41    .
 ACB      H43    C4     .      .
 ACB      H42    C4     .      .
 ACB      H41    C4     .      .
 ACB      C2     C3     C1     .
 ACB      H2     C2     .      .
 ACB      N2     C2     HN21   .
 ACB      HN22   N2     .      .
 ACB      HN21   N2     .      .
 ACB      C1     C2     O2     .
 ACB      O1     C1     .      .
 ACB      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
 ACB      O1     C1        deloc       1.250    0.020
 ACB      O2     C1        deloc       1.250    0.020
 ACB      C1     C2        single      1.500    0.020
 ACB      N2     C2        single      1.450    0.020
 ACB      C2     C3        single      1.524    0.020
 ACB      H2     C2        single      1.099    0.020
 ACB      HN21   N2        single      1.010    0.020
 ACB      HN22   N2        single      1.010    0.020
 ACB      C3     C         single      1.500    0.020
 ACB      C4     C3        single      1.524    0.020
 ACB      H3     C3        single      1.099    0.020
 ACB      O      C         deloc       1.250    0.020
 ACB      C      OXT       deloc       1.250    0.020
 ACB      H41    C4        single      1.059    0.020
 ACB      H42    C4        single      1.059    0.020
 ACB      H43    C4        single      1.059    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
 ACB      OXT    C      O       123.000    3.000
 ACB      OXT    C      C3      118.500    3.000
 ACB      O      C      C3      118.500    3.000
 ACB      C      C3     H3      108.810    3.000
 ACB      C      C3     C4      109.470    3.000
 ACB      C      C3     C2      109.470    3.000
 ACB      H3     C3     C4      108.340    3.000
 ACB      H3     C3     C2      108.340    3.000
 ACB      C4     C3     C2      111.000    3.000
 ACB      C3     C4     H43     109.470    3.000
 ACB      C3     C4     H42     109.470    3.000
 ACB      C3     C4     H41     109.470    3.000
 ACB      H43    C4     H42     109.470    3.000
 ACB      H43    C4     H41     109.470    3.000
 ACB      H42    C4     H41     109.470    3.000
 ACB      C3     C2     H2      108.340    3.000
 ACB      C3     C2     N2      109.470    3.000
 ACB      C3     C2     C1      109.470    3.000
 ACB      H2     C2     N2      109.470    3.000
 ACB      H2     C2     C1      108.810    3.000
 ACB      N2     C2     C1      109.470    3.000
 ACB      C2     N2     HN22    120.000    3.000
 ACB      C2     N2     HN21    120.000    3.000
 ACB      HN22   N2     HN21    120.000    3.000
 ACB      C2     C1     O1      118.500    3.000
 ACB      C2     C1     O2      118.500    3.000
 ACB      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
 ACB      var_1    OXT    C      C3     C2      -179.932   20.000   3
 ACB      var_2    C      C3     C4     H41       59.971   20.000   3
 ACB      var_3    C      C3     C2     C1      -179.943   20.000   3
 ACB      var_4    C3     C2     N2     HN21      60.041   20.000   1
 ACB      var_5    C3     C2     C1     O2        90.017   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
 ACB      chir_01  C2     C1     N2     C3        positiv
 ACB      chir_02  C3     C2     C      C4        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
 ACB      plan-1    C1        0.020
 ACB      plan-1    O1        0.020
 ACB      plan-1    O2        0.020
 ACB      plan-1    C2        0.020
 ACB      plan-2    N2        0.020
 ACB      plan-2    C2        0.020
 ACB      plan-2    HN21      0.020
 ACB      plan-2    HN22      0.020
 ACB      plan-3    C         0.020
 ACB      plan-3    C3        0.020
 ACB      plan-3    O         0.020
 ACB      plan-3    OXT       0.020
# ------------------------------------------------------
