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
DDE      DDE '"{3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-' peptide            44  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DDE
#
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
 DDE           N      N    NH2       0.000      0.000    0.000    0.000
 DDE           HN1    H    H         0.000      0.680   -0.379    0.642
 DDE           HN2    H    H         0.000      0.119    0.928   -0.377
 DDE           CA     C    CH1       0.000     -1.146   -0.788   -0.380
 DDE           HA     H    H         0.000     -2.042   -0.302    0.032
 DDE           CB     C    CH2       0.000     -1.293   -0.827   -1.923
 DDE           HB2    H    H         0.000     -0.389   -1.296   -2.318
 DDE           HB3    H    H         0.000     -1.343    0.209   -2.265
 DDE           CG     C    CR5       0.000     -2.476   -1.561   -2.398
 DDE           CD2    C    CR15      0.000     -3.738   -1.074   -2.642
 DDE           HD2    H    H         0.000     -4.087   -0.055   -2.525
 DDE           NE2    N    NR15      0.000     -4.456   -2.156   -3.064
 DDE           HNE2   H    H         0.000     -5.458   -2.171   -3.341
 DDE           CE1    C    CR5       0.000     -3.604   -3.203   -3.048
 DDE           ND1    N    NRD5      0.000     -2.405   -2.906   -2.659
 DDE           CAT    C    CH2       0.000     -4.079   -4.574   -3.462
 DDE           HAT2   H    H         0.000     -3.231   -5.097   -3.908
 DDE           HAT3   H    H         0.000     -4.858   -4.438   -4.216
 DDE           CAU    C    CH2       0.000     -4.634   -5.399   -2.292
 DDE           HAU3   H    H         0.000     -4.930   -6.363   -2.712
 DDE           HAU2   H    H         0.000     -5.521   -4.869   -1.939
 DDE           CBW    C    CH1       0.000     -3.670   -5.623   -1.121
 DDE           HBW    H    H         0.000     -3.345   -4.647   -0.734
 DDE           CBI    C    C         0.000     -2.449   -6.402   -1.580
 DDE           OAG    O    O         0.000     -2.512   -7.505   -2.117
 DDE           NAD    N    NH2       0.000     -1.264   -5.745   -1.326
 DDE           HAD2   H    H         0.000     -1.260   -4.832   -0.875
 DDE           HAD1   H    H         0.000     -0.371   -6.160   -1.585
 DDE           NCB    N    NT        1.000     -4.363   -6.368   -0.032
 DDE           CAA    C    CH3       0.000     -3.427   -6.568    1.165
 DDE           HAA3   H    H         0.000     -3.721   -7.426    1.722
 DDE           HAA2   H    H         0.000     -2.426   -6.705    0.831
 DDE           HAA1   H    H         0.000     -3.460   -5.718    1.804
 DDE           CAC    C    CH3       0.000     -4.815   -7.747   -0.527
 DDE           HAC3   H    H         0.000     -5.729   -7.663   -1.066
 DDE           HAC2   H    H         0.000     -4.078   -8.168   -1.168
 DDE           HAC1   H    H         0.000     -4.965   -8.403    0.298
 DDE           CAB    C    CH3       0.000     -5.598   -5.598    0.446
 DDE           HAB3   H    H         0.000     -5.361   -4.570    0.584
 DDE           HAB2   H    H         0.000     -6.380   -5.674   -0.273
 DDE           HAB1   H    H         0.000     -5.945   -5.995    1.370
 DDE           C      C    C         0.000     -1.065   -2.190    0.204
 DDE           O      O    OC       -0.500      0.015   -2.804    0.351
 DDE           OXT    O    OC       -0.500     -2.164   -2.686    0.536
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
 DDE      N      n/a    CA     START
 DDE      HN1    N      .      .
 DDE      HN2    N      .      .
 DDE      CA     N      C      .
 DDE      HA     CA     .      .
 DDE      CB     CA     CG     .
 DDE      HB2    CB     .      .
 DDE      HB3    CB     .      .
 DDE      CG     CB     CD2    .
 DDE      CD2    CG     NE2    .
 DDE      HD2    CD2    .      .
 DDE      NE2    CD2    CE1    .
 DDE      HNE2   NE2    .      .
 DDE      CE1    NE2    CAT    .
 DDE      ND1    CE1    .      .
 DDE      CAT    CE1    CAU    .
 DDE      HAT2   CAT    .      .
 DDE      HAT3   CAT    .      .
 DDE      CAU    CAT    CBW    .
 DDE      HAU3   CAU    .      .
 DDE      HAU2   CAU    .      .
 DDE      CBW    CAU    NCB    .
 DDE      HBW    CBW    .      .
 DDE      CBI    CBW    NAD    .
 DDE      OAG    CBI    .      .
 DDE      NAD    CBI    HAD1   .
 DDE      HAD2   NAD    .      .
 DDE      HAD1   NAD    .      .
 DDE      NCB    CBW    CAB    .
 DDE      CAA    NCB    HAA1   .
 DDE      HAA3   CAA    .      .
 DDE      HAA2   CAA    .      .
 DDE      HAA1   CAA    .      .
 DDE      CAC    NCB    HAC1   .
 DDE      HAC3   CAC    .      .
 DDE      HAC2   CAC    .      .
 DDE      HAC1   CAC    .      .
 DDE      CAB    NCB    HAB1   .
 DDE      HAB3   CAB    .      .
 DDE      HAB2   CAB    .      .
 DDE      HAB1   CAB    .      .
 DDE      C      CA     .      END
 DDE      O      C      .      .
 DDE      OXT    C      .      .
 DDE      CG     ND1    .    ADD
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
 DDE      CA     N         single      1.450    0.020
 DDE      C      CA        single      1.500    0.020
 DDE      CB     CA        single      1.524    0.020
 DDE      HA     CA        single      1.099    0.020
 DDE      O      C         deloc       1.250    0.020
 DDE      OXT    C         deloc       1.250    0.020
 DDE      CG     CB        single      1.510    0.020
 DDE      HB2    CB        single      1.092    0.020
 DDE      HB3    CB        single      1.092    0.020
 DDE      CG     ND1       single      1.350    0.020
 DDE      CD2    CG        double      1.387    0.020
 DDE      ND1    CE1       double      1.350    0.020
 DDE      NE2    CD2       single      1.350    0.020
 DDE      HD2    CD2       single      1.083    0.020
 DDE      CE1    NE2       single      1.340    0.020
 DDE      CAT    CE1       single      1.510    0.020
 DDE      NAD    CBI       single      1.332    0.020
 DDE      OAG    CBI       double      1.220    0.020
 DDE      CBI    CBW       single      1.500    0.020
 DDE      NCB    CBW       single      1.469    0.020
 DDE      CBW    CAU       single      1.524    0.020
 DDE      HBW    CBW       single      1.099    0.020
 DDE      CAB    NCB       single      1.469    0.020
 DDE      CAC    NCB       single      1.469    0.020
 DDE      CAA    NCB       single      1.469    0.020
 DDE      HAB1   CAB       single      1.059    0.020
 DDE      HAB2   CAB       single      1.059    0.020
 DDE      HAB3   CAB       single      1.059    0.020
 DDE      HAC1   CAC       single      1.059    0.020
 DDE      HAC2   CAC       single      1.059    0.020
 DDE      HAC3   CAC       single      1.059    0.020
 DDE      HAA1   CAA       single      1.059    0.020
 DDE      HAA2   CAA       single      1.059    0.020
 DDE      HAA3   CAA       single      1.059    0.020
 DDE      CAU    CAT       single      1.524    0.020
 DDE      HAU3   CAU       single      1.092    0.020
 DDE      HAU2   CAU       single      1.092    0.020
 DDE      HAT2   CAT       single      1.092    0.020
 DDE      HAT3   CAT       single      1.092    0.020
 DDE      HN1    N         single      1.010    0.020
 DDE      HN2    N         single      1.010    0.020
 DDE      HNE2   NE2       single      1.040    0.020
 DDE      HAD1   NAD       single      1.010    0.020
 DDE      HAD2   NAD       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
 DDE      HN1    N      HN2     120.000    3.000
 DDE      HN1    N      CA      120.000    3.000
 DDE      HN2    N      CA      120.000    3.000
 DDE      N      CA     HA      109.470    3.000
 DDE      N      CA     CB      109.470    3.000
 DDE      N      CA     C       109.470    3.000
 DDE      HA     CA     CB      108.340    3.000
 DDE      HA     CA     C       108.810    3.000
 DDE      CB     CA     C       109.470    3.000
 DDE      CA     CB     HB2     109.470    3.000
 DDE      CA     CB     HB3     109.470    3.000
 DDE      CA     CB     CG      109.470    3.000
 DDE      HB2    CB     HB3     107.900    3.000
 DDE      HB2    CB     CG      109.470    3.000
 DDE      HB3    CB     CG      109.470    3.000
 DDE      CB     CG     CD2     126.000    3.000
 DDE      CB     CG     ND1     126.000    3.000
 DDE      CD2    CG     ND1     108.000    3.000
 DDE      CG     CD2    HD2     126.000    3.000
 DDE      CG     CD2    NE2     108.000    3.000
 DDE      HD2    CD2    NE2     126.000    3.000
 DDE      CD2    NE2    HNE2    126.000    3.000
 DDE      CD2    NE2    CE1     108.000    3.000
 DDE      HNE2   NE2    CE1     126.000    3.000
 DDE      NE2    CE1    ND1     108.000    3.000
 DDE      NE2    CE1    CAT     126.000    3.000
 DDE      ND1    CE1    CAT     126.000    3.000
 DDE      CE1    ND1    CG      108.000    3.000
 DDE      CE1    CAT    HAT2    109.470    3.000
 DDE      CE1    CAT    HAT3    109.470    3.000
 DDE      CE1    CAT    CAU     109.470    3.000
 DDE      HAT2   CAT    HAT3    107.900    3.000
 DDE      HAT2   CAT    CAU     109.470    3.000
 DDE      HAT3   CAT    CAU     109.470    3.000
 DDE      CAT    CAU    HAU3    109.470    3.000
 DDE      CAT    CAU    HAU2    109.470    3.000
 DDE      CAT    CAU    CBW     111.000    3.000
 DDE      HAU3   CAU    HAU2    107.900    3.000
 DDE      HAU3   CAU    CBW     109.470    3.000
 DDE      HAU2   CAU    CBW     109.470    3.000
 DDE      CAU    CBW    HBW     108.340    3.000
 DDE      CAU    CBW    CBI     109.470    3.000
 DDE      CAU    CBW    NCB     109.500    3.000
 DDE      HBW    CBW    CBI     108.810    3.000
 DDE      HBW    CBW    NCB     109.500    3.000
 DDE      CBI    CBW    NCB     109.500    3.000
 DDE      CBW    CBI    OAG     120.500    3.000
 DDE      CBW    CBI    NAD     120.000    3.000
 DDE      OAG    CBI    NAD     123.000    3.000
 DDE      CBI    NAD    HAD2    120.000    3.000
 DDE      CBI    NAD    HAD1    120.000    3.000
 DDE      HAD2   NAD    HAD1    120.000    3.000
 DDE      CBW    NCB    CAA     109.470    3.000
 DDE      CBW    NCB    CAC     109.470    3.000
 DDE      CBW    NCB    CAB     109.470    3.000
 DDE      CAA    NCB    CAC     109.470    3.000
 DDE      CAA    NCB    CAB     109.470    3.000
 DDE      CAC    NCB    CAB     109.470    3.000
 DDE      NCB    CAA    HAA3    109.470    3.000
 DDE      NCB    CAA    HAA2    109.470    3.000
 DDE      NCB    CAA    HAA1    109.470    3.000
 DDE      HAA3   CAA    HAA2    109.470    3.000
 DDE      HAA3   CAA    HAA1    109.470    3.000
 DDE      HAA2   CAA    HAA1    109.470    3.000
 DDE      NCB    CAC    HAC3    109.470    3.000
 DDE      NCB    CAC    HAC2    109.470    3.000
 DDE      NCB    CAC    HAC1    109.470    3.000
 DDE      HAC3   CAC    HAC2    109.470    3.000
 DDE      HAC3   CAC    HAC1    109.470    3.000
 DDE      HAC2   CAC    HAC1    109.470    3.000
 DDE      NCB    CAB    HAB3    109.470    3.000
 DDE      NCB    CAB    HAB2    109.470    3.000
 DDE      NCB    CAB    HAB1    109.470    3.000
 DDE      HAB3   CAB    HAB2    109.470    3.000
 DDE      HAB3   CAB    HAB1    109.470    3.000
 DDE      HAB2   CAB    HAB1    109.470    3.000
 DDE      CA     C      O       118.500    3.000
 DDE      CA     C      OXT     118.500    3.000
 DDE      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
 DDE      var_1    HN2    N      CA     C        175.000   20.000   1
 DDE      var_2    N      CA     CB     CG      -177.342   20.000   3
 DDE      var_3    CA     CB     CG     CD2       90.030   20.000   2
 DDE      CONST_1  CB     CG     ND1    CE1      180.000    0.000   0
 DDE      CONST_2  CB     CG     CD2    NE2      180.000    0.000   0
 DDE      CONST_3  CG     CD2    NE2    CE1        0.000    0.000   0
 DDE      CONST_4  CD2    NE2    CE1    CAT      180.000    0.000   0
 DDE      CONST_5  NE2    CE1    ND1    CG         0.000    0.000   0
 DDE      var_4    NE2    CE1    CAT    CAU      -90.040   20.000   2
 DDE      var_5    CE1    CAT    CAU    CBW      -57.500   20.000   3
 DDE      var_6    CAT    CAU    CBW    NCB      176.810   20.000   3
 DDE      var_7    CAU    CBW    CBI    NAD      123.396   20.000   3
 DDE      CONST_6  CBW    CBI    NAD    HAD1     180.000    0.000   0
 DDE      var_8    CAU    CBW    NCB    CAB      -58.403   20.000   1
 DDE      var_9    CBW    NCB    CAA    HAA1      85.588   20.000   1
 DDE      var_10   CBW    NCB    CAC    HAC1     158.591   20.000   1
 DDE      var_11   CBW    NCB    CAB    HAB1    -165.693   20.000   1
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
 DDE      chir_01  CA     N      C      CB        positiv
 DDE      chir_02  CBW    CBI    NCB    CAU       positiv
 DDE      chir_03  NCB    CBW    CAB    CAC       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
 DDE      plan-1    N         0.020
 DDE      plan-1    CA        0.020
 DDE      plan-1    HN1       0.020
 DDE      plan-1    HN2       0.020
 DDE      plan-2    C         0.020
 DDE      plan-2    CA        0.020
 DDE      plan-2    O         0.020
 DDE      plan-2    OXT       0.020
 DDE      plan-3    CG        0.020
 DDE      plan-3    CB        0.020
 DDE      plan-3    ND1       0.020
 DDE      plan-3    CD2       0.020
 DDE      plan-3    CE1       0.020
 DDE      plan-3    NE2       0.020
 DDE      plan-3    HD2       0.020
 DDE      plan-3    CAT       0.020
 DDE      plan-3    HNE2      0.020
 DDE      plan-4    NAD       0.020
 DDE      plan-4    CBI       0.020
 DDE      plan-4    HAD1      0.020
 DDE      plan-4    HAD2      0.020
 DDE      plan-5    CBI       0.020
 DDE      plan-5    NAD       0.020
 DDE      plan-5    OAG       0.020
 DDE      plan-5    CBW       0.020
 DDE      plan-5    HAD2      0.020
 DDE      plan-5    HAD1      0.020
# ------------------------------------------------------
