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
ASL      ASL 'ASPARTIC ACID-4-CARBOXYETHYL ESTER  ' peptide            23  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASL
#
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
 ASL           N      N    NH2       0.000      0.000    0.000    0.000
 ASL           HN1    H    H         0.000      0.788   -0.347    0.534
 ASL           HN2    H    H         0.000     -0.014    0.971   -0.290
 ASL           CA     C    CH1       0.000     -1.111   -0.896   -0.350
 ASL           HCA    H    H         0.000     -1.265   -0.880   -1.438
 ASL           CB     C    CH2       0.000     -2.386   -0.425    0.351
 ASL           HB1    H    H         0.000     -2.205   -0.356    1.426
 ASL           HB2    H    H         0.000     -3.189   -1.140    0.163
 ASL           CG     C    C         0.000     -2.782    0.929   -0.180
 ASL           OD2    O    O        -0.500     -2.088    1.480   -1.064
 ASL           OD1    O    O2       -0.500     -3.803    1.500    0.261
 ASL           C2     C    CH1       0.000     -4.259    2.846   -0.220
 ASL           HC2    H    H         0.000     -3.944    2.969   -1.266
 ASL           C3     C    CH3       0.000     -3.595    3.939    0.621
 ASL           HC33   H    H         0.000     -2.542    3.834    0.572
 ASL           HC32   H    H         0.000     -3.872    4.891    0.247
 ASL           HC31   H    H         0.000     -3.911    3.851    1.629
 ASL           C1     C    C         0.000     -5.756    2.996   -0.148
 ASL           O1     O    OC       -0.500     -6.307    4.012   -0.627
 ASL           O2     O    OC       -0.500     -6.449    2.105    0.391
 ASL           C      C    C         0.000     -0.784   -2.299    0.091
 ASL           O      O    OC       -0.500      0.089   -2.491    0.966
 ASL           OXT    O    OC       -0.500     -1.385   -3.271   -0.417
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
 ASL      N      n/a    CA     START
 ASL      HN1    N      .      .
 ASL      HN2    N      .      .
 ASL      CA     N      C      .
 ASL      HCA    CA     .      .
 ASL      CB     CA     CG     .
 ASL      HB1    CB     .      .
 ASL      HB2    CB     .      .
 ASL      CG     CB     OD1    .
 ASL      OD2    CG     .      .
 ASL      OD1    CG     C2     .
 ASL      C2     OD1    C1     .
 ASL      HC2    C2     .      .
 ASL      C3     C2     HC31   .
 ASL      HC33   C3     .      .
 ASL      HC32   C3     .      .
 ASL      HC31   C3     .      .
 ASL      C1     C2     O2     .
 ASL      O1     C1     .      .
 ASL      O2     C1     .      .
 ASL      C      CA     .      END
 ASL      O      C      .      .
 ASL      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
 ASL      CA     N         single      1.450    0.020
 ASL      C      CA        single      1.500    0.020
 ASL      CB     CA        single      1.524    0.020
 ASL      HCA    CA        single      1.099    0.020
 ASL      O      C         deloc       1.250    0.020
 ASL      OXT    C         deloc       1.250    0.020
 ASL      CG     CB        single      1.510    0.020
 ASL      HB1    CB        single      1.092    0.020
 ASL      HB2    CB        single      1.092    0.020
 ASL      OD1    CG        deloc       1.454    0.020
 ASL      OD2    CG        deloc       1.220    0.020
 ASL      C2     OD1       single      1.426    0.020
 ASL      C3     C2        single      1.524    0.020
 ASL      HC31   C3        single      1.059    0.020
 ASL      HC32   C3        single      1.059    0.020
 ASL      HC33   C3        single      1.059    0.020
 ASL      C1     C2        single      1.500    0.020
 ASL      HC2    C2        single      1.099    0.020
 ASL      O1     C1        deloc       1.250    0.020
 ASL      O2     C1        deloc       1.250    0.020
 ASL      HN1    N         single      1.010    0.020
 ASL      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
 ASL      HN1    N      HN2     120.000    3.000
 ASL      HN1    N      CA      120.000    3.000
 ASL      HN2    N      CA      120.000    3.000
 ASL      N      CA     HCA     109.470    3.000
 ASL      N      CA     CB      109.470    3.000
 ASL      N      CA     C       109.470    3.000
 ASL      HCA    CA     CB      108.340    3.000
 ASL      HCA    CA     C       108.810    3.000
 ASL      CB     CA     C       109.470    3.000
 ASL      CA     CB     HB1     109.470    3.000
 ASL      CA     CB     HB2     109.470    3.000
 ASL      CA     CB     CG      109.470    3.000
 ASL      HB1    CB     HB2     107.900    3.000
 ASL      HB1    CB     CG      109.470    3.000
 ASL      HB2    CB     CG      109.470    3.000
 ASL      CB     CG     OD2     120.500    3.000
 ASL      CB     CG     OD1     120.000    3.000
 ASL      OD2    CG     OD1     119.000    3.000
 ASL      CG     OD1    C2      111.800    3.000
 ASL      OD1    C2     HC2     109.470    3.000
 ASL      OD1    C2     C3      109.470    3.000
 ASL      OD1    C2     C1      109.470    3.000
 ASL      HC2    C2     C3      108.340    3.000
 ASL      HC2    C2     C1      108.810    3.000
 ASL      C3     C2     C1      109.470    3.000
 ASL      C2     C3     HC33    109.470    3.000
 ASL      C2     C3     HC32    109.470    3.000
 ASL      C2     C3     HC31    109.470    3.000
 ASL      HC33   C3     HC32    109.470    3.000
 ASL      HC33   C3     HC31    109.470    3.000
 ASL      HC32   C3     HC31    109.470    3.000
 ASL      C2     C1     O1      118.500    3.000
 ASL      C2     C1     O2      118.500    3.000
 ASL      O1     C1     O2      123.000    3.000
 ASL      CA     C      O       118.500    3.000
 ASL      CA     C      OXT     118.500    3.000
 ASL      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
 ASL      var_1    HN2    N      CA     C        175.000   20.000   1
 ASL      var_2    N      CA     CB     CG        64.983   20.000   3
 ASL      var_3    CA     CB     CG     OD1      179.998   20.000   3
 ASL      var_4    CB     CG     OD1    C2      -179.944   20.000   1
 ASL      var_5    CG     OD1    C2     C1       149.416   20.000   1
 ASL      var_6    OD1    C2     C3     HC31     -63.257   20.000   3
 ASL      var_7    OD1    C2     C1     O2         6.622   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
 ASL      chir_01  CA     N      C      CB        negativ
 ASL      chir_02  C2     OD1    C3     C1        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
 ASL      plan-1    N         0.020
 ASL      plan-1    CA        0.020
 ASL      plan-1    HN1       0.020
 ASL      plan-1    HN2       0.020
 ASL      plan-2    C         0.020
 ASL      plan-2    CA        0.020
 ASL      plan-2    O         0.020
 ASL      plan-2    OXT       0.020
 ASL      plan-3    CG        0.020
 ASL      plan-3    CB        0.020
 ASL      plan-3    OD1       0.020
 ASL      plan-3    OD2       0.020
 ASL      plan-4    C1        0.020
 ASL      plan-4    C2        0.020
 ASL      plan-4    O1        0.020
 ASL      plan-4    O2        0.020
# ------------------------------------------------------
