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
ASB      ASB 'ASPARTIC ACID-4-CARBOXYMETHYL ESTER ' peptide            20  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASB
#
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
 ASB           N      N    NH2       0.000      0.000    0.000    0.000
 ASB           HN1    H    H         0.000      0.779   -0.450    0.466
 ASB           HN2    H    H         0.000     -0.065   -0.041   -1.010
 ASB           CA     C    CH1       0.000     -1.025    0.705    0.781
 ASB           HCA    H    H         0.000     -0.993    1.777    0.542
 ASB           CB     C    CH2       0.000     -2.405    0.147    0.433
 ASB           HB2    H    H         0.000     -3.166    0.672    1.014
 ASB           HB3    H    H         0.000     -2.437   -0.918    0.672
 ASB           CG     C    C         0.000     -2.671    0.341   -1.036
 ASB           OD2    O    O        -0.500     -1.811    0.892   -1.759
 ASB           OD1    O    O2       -0.500     -3.752   -0.046   -1.534
 ASB           C2     C    CH2       0.000     -4.087    0.113   -2.986
 ASB           HC21   H    H         0.000     -3.324   -0.412   -3.565
 ASB           HC22   H    H         0.000     -4.053    1.178   -3.223
 ASB           C1     C    C         0.000     -5.447   -0.437   -3.328
 ASB           O1     O    OC       -0.500     -5.869   -0.378   -4.505
 ASB           O2     O    OC       -0.500     -6.155   -0.955   -2.436
 ASB           C      C    C         0.000     -0.758    0.510    2.251
 ASB           O      O    OC       -0.500     -0.204   -0.537    2.653
 ASB           OXT    O    OC       -0.500     -1.091    1.395    3.070
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
 ASB      N      n/a    CA     START
 ASB      HN1    N      .      .
 ASB      HN2    N      .      .
 ASB      CA     N      C      .
 ASB      HCA    CA     .      .
 ASB      CB     CA     CG     .
 ASB      HB2    CB     .      .
 ASB      HB3    CB     .      .
 ASB      CG     CB     OD1    .
 ASB      OD2    CG     .      .
 ASB      OD1    CG     C2     .
 ASB      C2     OD1    C1     .
 ASB      HC21   C2     .      .
 ASB      HC22   C2     .      .
 ASB      C1     C2     O2     .
 ASB      O1     C1     .      .
 ASB      O2     C1     .      .
 ASB      C      CA     .      END
 ASB      O      C      .      .
 ASB      OXT    C      .      .
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
 ASB      CA     N         single      1.450    0.020
 ASB      C      CA        single      1.500    0.020
 ASB      CB     CA        single      1.524    0.020
 ASB      HCA    CA        single      1.099    0.020
 ASB      O      C         deloc       1.250    0.020
 ASB      OXT    C         deloc       1.250    0.020
 ASB      CG     CB        single      1.510    0.020
 ASB      HB2    CB        single      1.092    0.020
 ASB      HB3    CB        single      1.092    0.020
 ASB      OD1    CG        deloc       1.454    0.020
 ASB      OD2    CG        deloc       1.220    0.020
 ASB      C2     OD1       single      1.426    0.020
 ASB      C1     C2        single      1.510    0.020
 ASB      HC21   C2        single      1.092    0.020
 ASB      HC22   C2        single      1.092    0.020
 ASB      O1     C1        deloc       1.250    0.020
 ASB      O2     C1        deloc       1.250    0.020
 ASB      HN1    N         single      1.010    0.020
 ASB      HN2    N         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
 ASB      HN1    N      HN2     120.000    3.000
 ASB      HN1    N      CA      120.000    3.000
 ASB      HN2    N      CA      120.000    3.000
 ASB      N      CA     HCA     109.470    3.000
 ASB      N      CA     CB      109.470    3.000
 ASB      N      CA     C       109.470    3.000
 ASB      HCA    CA     CB      108.340    3.000
 ASB      HCA    CA     C       108.810    3.000
 ASB      CB     CA     C       109.470    3.000
 ASB      CA     CB     HB2     109.470    3.000
 ASB      CA     CB     HB3     109.470    3.000
 ASB      CA     CB     CG      109.470    3.000
 ASB      HB2    CB     HB3     107.900    3.000
 ASB      HB2    CB     CG      109.470    3.000
 ASB      HB3    CB     CG      109.470    3.000
 ASB      CB     CG     OD2     120.500    3.000
 ASB      CB     CG     OD1     120.000    3.000
 ASB      OD2    CG     OD1     119.000    3.000
 ASB      CG     OD1    C2      120.000    3.000
 ASB      OD1    C2     HC21    109.470    3.000
 ASB      OD1    C2     HC22    109.470    3.000
 ASB      OD1    C2     C1      109.470    3.000
 ASB      HC21   C2     HC22    107.900    3.000
 ASB      HC21   C2     C1      109.470    3.000
 ASB      HC22   C2     C1      109.470    3.000
 ASB      C2     C1     O1      118.500    3.000
 ASB      C2     C1     O2      118.500    3.000
 ASB      O1     C1     O2      123.000    3.000
 ASB      CA     C      O       118.500    3.000
 ASB      CA     C      OXT     118.500    3.000
 ASB      O      C      OXT     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
 ASB      var_1    HN2    N      CA     C        175.000   20.000   1
 ASB      var_2    N      CA     CB     CG       -59.907   20.000   3
 ASB      var_3    CA     CB     CG     OD1     -179.972   20.000   3
 ASB      var_4    CB     CG     OD1    C2      -179.988   20.000   1
 ASB      var_5    CG     OD1    C2     C1       179.961   20.000   1
 ASB      var_6    OD1    C2     C1     O2        -0.055   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
 ASB      chir_01  CA     N      C      CB        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
 ASB      plan-1    N         0.020
 ASB      plan-1    CA        0.020
 ASB      plan-1    HN1       0.020
 ASB      plan-1    HN2       0.020
 ASB      plan-2    C         0.020
 ASB      plan-2    CA        0.020
 ASB      plan-2    O         0.020
 ASB      plan-2    OXT       0.020
 ASB      plan-3    CG        0.020
 ASB      plan-3    CB        0.020
 ASB      plan-3    OD1       0.020
 ASB      plan-3    OD2       0.020
 ASB      plan-4    C1        0.020
 ASB      plan-4    C2        0.020
 ASB      plan-4    O1        0.020
 ASB      plan-4    O2        0.020
# ------------------------------------------------------
