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
AEI      AEI 'THREONINE-ASPARTIC ESTER            ' peptide            30  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AEI
#
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
 AEI           N      N    NH2       0.000      0.000    0.000    0.000
 AEI           HN1    H    H         0.000      0.087   -0.739    0.688
 AEI           HN2    H    H         0.000      0.520   -0.064   -0.867
 AEI           CA     C    CH1       0.000     -0.872    1.153    0.258
 AEI           HA     H    H         0.000     -0.263    2.065    0.330
 AEI           CB     C    CH1       0.000     -1.875    1.299   -0.888
 AEI           HB     H    H         0.000     -2.528    2.162   -0.695
 AEI           CG2    C    CH3       0.000     -1.121    1.515   -2.201
 AEI           HG23   H    H         0.000     -1.814    1.617   -2.996
 AEI           HG22   H    H         0.000     -0.533    2.394   -2.132
 AEI           HG21   H    H         0.000     -0.491    0.684   -2.389
 AEI           OG1    O    O2        0.000     -2.667    0.115   -0.983
 AEI           CD     C    CH1       0.000     -3.942    0.510   -1.490
 AEI           HD     H    H         0.000     -4.402    1.233   -0.802
 AEI           OE1    O    OH1       0.000     -3.777    1.114   -2.775
 AEI           HE1    H    H         0.000     -3.372    0.477   -3.379
 AEI           CE2    C    CH2       0.000     -4.844   -0.718   -1.616
 AEI           HE22   H    H         0.000     -4.969   -1.179   -0.634
 AEI           HE23   H    H         0.000     -4.386   -1.437   -2.299
 AEI           CZ     C    CH1       0.000     -6.210   -0.296   -2.160
 AEI           HZ     H    H         0.000     -6.083    0.169   -3.148
 AEI           NH1    N    NH2       0.000     -6.825    0.670   -1.241
 AEI           HH12   H    H         0.000     -6.376    0.896   -0.361
 AEI           HH11   H    H         0.000     -7.703    1.116   -1.480
 AEI           CH2    C    C         0.000     -7.099   -1.506   -2.285
 AEI           OT1    O    OC       -0.500     -7.822   -1.853   -1.325
 AEI           OT2    O    OC       -0.500     -7.114   -2.165   -3.348
 AEI           C      C    C         0.000     -1.616    0.941    1.551
 AEI           O      O    OC       -0.500     -1.897   -0.218    1.928
 AEI           OXT    O    OC       -0.500     -1.950    1.924    2.250
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
 AEI      N      n/a    CA     START
 AEI      HN1    N      .      .
 AEI      HN2    N      .      .
 AEI      CA     N      C      .
 AEI      HA     CA     .      .
 AEI      CB     CA     OG1    .
 AEI      HB     CB     .      .
 AEI      CG2    CB     HG21   .
 AEI      HG23   CG2    .      .
 AEI      HG22   CG2    .      .
 AEI      HG21   CG2    .      .
 AEI      OG1    CB     CD     .
 AEI      CD     OG1    CE2    .
 AEI      HD     CD     .      .
 AEI      OE1    CD     HE1    .
 AEI      HE1    OE1    .      .
 AEI      CE2    CD     CZ     .
 AEI      HE22   CE2    .      .
 AEI      HE23   CE2    .      .
 AEI      CZ     CE2    CH2    .
 AEI      HZ     CZ     .      .
 AEI      NH1    CZ     HH11   .
 AEI      HH12   NH1    .      .
 AEI      HH11   NH1    .      .
 AEI      CH2    CZ     OT2    .
 AEI      OT1    CH2    .      .
 AEI      OT2    CH2    .      .
 AEI      C      CA     .      END
 AEI      O      C      .      .
 AEI      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
 AEI      CA     N         single      1.450    0.020
 AEI      C      CA        single      1.500    0.020
 AEI      CB     CA        single      1.524    0.020
 AEI      HA     CA        single      1.099    0.020
 AEI      O      C         deloc       1.250    0.020
 AEI      OXT    C         deloc       1.250    0.020
 AEI      CG2    CB        single      1.524    0.020
 AEI      OG1    CB        single      1.426    0.020
 AEI      HB     CB        single      1.099    0.020
 AEI      HG21   CG2       single      1.059    0.020
 AEI      HG22   CG2       single      1.059    0.020
 AEI      HG23   CG2       single      1.059    0.020
 AEI      CD     OG1       single      1.426    0.020
 AEI      OE1    CD        single      1.432    0.020
 AEI      CE2    CD        single      1.524    0.020
 AEI      HD     CD        single      1.099    0.020
 AEI      HE1    OE1       single      0.967    0.020
 AEI      CZ     CE2       single      1.524    0.020
 AEI      HE22   CE2       single      1.092    0.020
 AEI      HE23   CE2       single      1.092    0.020
 AEI      NH1    CZ        single      1.450    0.020
 AEI      CH2    CZ        single      1.500    0.020
 AEI      HZ     CZ        single      1.099    0.020
 AEI      OT1    CH2       deloc       1.250    0.020
 AEI      OT2    CH2       deloc       1.250    0.020
 AEI      HN1    N         single      1.010    0.020
 AEI      HN2    N         single      1.010    0.020
 AEI      HH11   NH1       single      1.010    0.020
 AEI      HH12   NH1       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
 AEI      HN1    N      HN2     120.000    3.000
 AEI      HN1    N      CA      120.000    3.000
 AEI      HN2    N      CA      120.000    3.000
 AEI      N      CA     HA      109.470    3.000
 AEI      N      CA     CB      109.470    3.000
 AEI      N      CA     C       109.470    3.000
 AEI      HA     CA     CB      108.340    3.000
 AEI      HA     CA     C       108.810    3.000
 AEI      CB     CA     C       109.470    3.000
 AEI      CA     CB     HB      108.340    3.000
 AEI      CA     CB     CG2     111.000    3.000
 AEI      CA     CB     OG1     109.470    3.000
 AEI      HB     CB     CG2     108.340    3.000
 AEI      HB     CB     OG1     109.470    3.000
 AEI      CG2    CB     OG1     109.470    3.000
 AEI      CB     CG2    HG23    109.470    3.000
 AEI      CB     CG2    HG22    109.470    3.000
 AEI      CB     CG2    HG21    109.470    3.000
 AEI      HG23   CG2    HG22    109.470    3.000
 AEI      HG23   CG2    HG21    109.470    3.000
 AEI      HG22   CG2    HG21    109.470    3.000
 AEI      CB     OG1    CD      111.800    3.000
 AEI      OG1    CD     HD      109.470    3.000
 AEI      OG1    CD     OE1     109.470    3.000
 AEI      OG1    CD     CE2     109.470    3.000
 AEI      HD     CD     OE1     109.470    3.000
 AEI      HD     CD     CE2     108.340    3.000
 AEI      OE1    CD     CE2     109.470    3.000
 AEI      CD     OE1    HE1     109.470    3.000
 AEI      CD     CE2    HE22    109.470    3.000
 AEI      CD     CE2    HE23    109.470    3.000
 AEI      CD     CE2    CZ      111.000    3.000
 AEI      HE22   CE2    HE23    107.900    3.000
 AEI      HE22   CE2    CZ      109.470    3.000
 AEI      HE23   CE2    CZ      109.470    3.000
 AEI      CE2    CZ     HZ      108.340    3.000
 AEI      CE2    CZ     NH1     109.470    3.000
 AEI      CE2    CZ     CH2     109.470    3.000
 AEI      HZ     CZ     NH1     109.470    3.000
 AEI      HZ     CZ     CH2     108.810    3.000
 AEI      NH1    CZ     CH2     109.470    3.000
 AEI      CZ     NH1    HH12    120.000    3.000
 AEI      CZ     NH1    HH11    120.000    3.000
 AEI      HH12   NH1    HH11    120.000    3.000
 AEI      CZ     CH2    OT1     118.500    3.000
 AEI      CZ     CH2    OT2     118.500    3.000
 AEI      OT1    CH2    OT2     123.000    3.000
 AEI      CA     C      O       118.500    3.000
 AEI      CA     C      OXT     118.500    3.000
 AEI      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
 AEI      var_1    HN2    N      CA     C        175.000   20.000   1
 AEI      var_2    N      CA     CB     OG1       60.026   20.000   3
 AEI      var_3    CA     CB     CG2    HG21      60.025   20.000   3
 AEI      var_4    CA     CB     OG1    CD       149.980   20.000   1
 AEI      var_5    CB     OG1    CD     CE2     -179.988   20.000   1
 AEI      var_6    OG1    CD     OE1    HE1       60.022   20.000   1
 AEI      var_7    OG1    CD     CE2    CZ      -179.989   20.000   3
 AEI      var_8    CD     CE2    CZ     CH2      179.968   20.000   3
 AEI      var_9    CE2    CZ     NH1    HH11     175.000   20.000   1
 AEI      var_10   CE2    CZ     CH2    OT2      -89.995   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
 AEI      chir_01  CA     N      C      CB        positiv
 AEI      chir_02  CB     CA     CG2    OG1       negativ
 AEI      chir_03  CD     OG1    OE1    CE2       negativ
 AEI      chir_04  CZ     CE2    NH1    CH2       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
 AEI      plan-1    N         0.020
 AEI      plan-1    CA        0.020
 AEI      plan-1    HN1       0.020
 AEI      plan-1    HN2       0.020
 AEI      plan-2    C         0.020
 AEI      plan-2    CA        0.020
 AEI      plan-2    O         0.020
 AEI      plan-2    OXT       0.020
 AEI      plan-3    NH1       0.020
 AEI      plan-3    CZ        0.020
 AEI      plan-3    HH11      0.020
 AEI      plan-3    HH12      0.020
 AEI      plan-4    CH2       0.020
 AEI      plan-4    CZ        0.020
 AEI      plan-4    OT1       0.020
 AEI      plan-4    OT2       0.020
# ------------------------------------------------------
