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
VDL      VDL '(2R,3R)-2,3-DIAMINOBUTANOIC ACID    ' peptide            17   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VDL
#
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
 VDL           N      N    NH2       0.000      0.000    0.000    0.000
 VDL           HN1    H    H         0.000     -0.021    0.974   -0.279
 VDL           HN2    H    H         0.000      0.893   -0.463    0.119
 VDL           CA     C    CH1       0.000     -1.252   -0.733    0.229
 VDL           HA     H    H         0.000     -1.241   -1.171    1.237
 VDL           CB     C    CH1       0.000     -1.387   -1.849   -0.810
 VDL           HB     H    H         0.000     -1.398   -1.411   -1.818
 VDL           NG2    N    NH2       0.000     -2.639   -2.582   -0.581
 VDL           HG22   H    H         0.000     -3.219   -2.366    0.221
 VDL           HG21   H    H         0.000     -2.931   -3.309   -1.224
 VDL           CG1    C    CH3       0.000     -0.203   -2.809   -0.683
 VDL           HG13   H    H         0.000      0.701   -2.281   -0.847
 VDL           HG12   H    H         0.000     -0.192   -3.231    0.289
 VDL           HG11   H    H         0.000     -0.295   -3.582   -1.402
 VDL           C      C    C         0.000     -2.419    0.213    0.104
 VDL           OXT    O    OC       -0.500     -3.522   -0.085    0.613
 VDL           O      O    OC       -0.500     -2.283    1.296   -0.507
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
 VDL      N      n/a    CA     START
 VDL      HN1    N      .      .
 VDL      HN2    N      .      .
 VDL      CA     N      C      .
 VDL      HA     CA     .      .
 VDL      CB     CA     CG1    .
 VDL      HB     CB     .      .
 VDL      NG2    CB     HG21   .
 VDL      HG22   NG2    .      .
 VDL      HG21   NG2    .      .
 VDL      CG1    CB     HG11   .
 VDL      HG13   CG1    .      .
 VDL      HG12   CG1    .      .
 VDL      HG11   CG1    .      .
 VDL      C      CA     .      END
 VDL      OXT    C      .      .
 VDL      O      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
 VDL      CA     N         single      1.450    0.020
 VDL      CB     CA        single      1.524    0.020
 VDL      C      CA        single      1.500    0.020
 VDL      HA     CA        single      1.099    0.020
 VDL      CG1    CB        single      1.524    0.020
 VDL      NG2    CB        single      1.450    0.020
 VDL      HB     CB        single      1.099    0.020
 VDL      HG11   CG1       single      1.059    0.020
 VDL      HG12   CG1       single      1.059    0.020
 VDL      HG13   CG1       single      1.059    0.020
 VDL      OXT    C         deloc       1.250    0.020
 VDL      O      C         deloc       1.250    0.020
 VDL      HN1    N         single      1.010    0.020
 VDL      HN2    N         single      1.010    0.020
 VDL      HG21   NG2       single      1.010    0.020
 VDL      HG22   NG2       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
 VDL      HN1    N      HN2     120.000    3.000
 VDL      HN1    N      CA      120.000    3.000
 VDL      HN2    N      CA      120.000    3.000
 VDL      N      CA     HA      109.470    3.000
 VDL      N      CA     CB      109.470    3.000
 VDL      N      CA     C       109.470    3.000
 VDL      HA     CA     CB      108.340    3.000
 VDL      HA     CA     C       108.810    3.000
 VDL      CB     CA     C       109.470    3.000
 VDL      CA     CB     HB      108.340    3.000
 VDL      CA     CB     NG2     109.470    3.000
 VDL      CA     CB     CG1     111.000    3.000
 VDL      HB     CB     NG2     109.470    3.000
 VDL      HB     CB     CG1     108.340    3.000
 VDL      NG2    CB     CG1     109.470    3.000
 VDL      CB     NG2    HG22    120.000    3.000
 VDL      CB     NG2    HG21    120.000    3.000
 VDL      HG22   NG2    HG21    120.000    3.000
 VDL      CB     CG1    HG13    109.470    3.000
 VDL      CB     CG1    HG12    109.470    3.000
 VDL      CB     CG1    HG11    109.470    3.000
 VDL      HG13   CG1    HG12    109.470    3.000
 VDL      HG13   CG1    HG11    109.470    3.000
 VDL      HG12   CG1    HG11    109.470    3.000
 VDL      CA     C      OXT     118.500    3.000
 VDL      CA     C      O       118.500    3.000
 VDL      OXT    C      O       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
 VDL      var_1    HN2    N      CA     C        175.000   20.000   1
 VDL      var_2    N      CA     CB     CG1       60.026   20.000   3
 VDL      var_3    CA     CB     NG2    HG21     175.000   20.000   1
 VDL      var_4    CA     CB     CG1    HG11    -179.975   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
 VDL      chir_01  CA     N      CB     C         positiv
 VDL      chir_02  CB     CA     CG1    NG2       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
 VDL      plan-1    N         0.020
 VDL      plan-1    CA        0.020
 VDL      plan-1    HN1       0.020
 VDL      plan-1    HN2       0.020
 VDL      plan-2    C         0.020
 VDL      plan-2    CA        0.020
 VDL      plan-2    OXT       0.020
 VDL      plan-2    O         0.020
 VDL      plan-3    NG2       0.020
 VDL      plan-3    CB        0.020
 VDL      plan-3    HG21      0.020
 VDL      plan-3    HG22      0.020
# ------------------------------------------------------
