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
VLL      VLL '(2S)-2,3-DIAMINOBUTANOIC ACID       ' peptide            17   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VLL
#
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
 VLL           N      N    NH2       0.000      0.000    0.000    0.000
 VLL           HN1    H    H         0.000      0.757   -0.351   -0.575
 VLL           HN2    H    H         0.000      0.121    0.872    0.502
 VLL           CA     C    CH1       0.000     -1.260   -0.748    0.105
 VLL           HA     H    H         0.000     -1.392   -1.099    1.138
 VLL           CB     C    CH1       0.000     -2.428    0.163   -0.277
 VLL           HB     H    H         0.000     -2.344    0.442   -1.337
 VLL           NG2    N    NH2       0.000     -2.395    1.375    0.553
 VLL           HG22   H    H         0.000     -1.715    1.466    1.299
 VLL           HG21   H    H         0.000     -3.052    2.128    0.385
 VLL           CG1    C    CH3       0.000     -3.748   -0.576   -0.048
 VLL           HG13   H    H         0.000     -3.773   -1.450   -0.646
 VLL           HG12   H    H         0.000     -3.830   -0.846    0.973
 VLL           HG11   H    H         0.000     -4.558    0.054   -0.311
 VLL           C      C    C         0.000     -1.221   -1.931   -0.827
 VLL           OXT    O    OC       -0.500     -1.994   -2.898   -0.643
 VLL           O      O    OC       -0.500     -0.415   -1.948   -1.784
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
 VLL      N      n/a    CA     START
 VLL      HN1    N      .      .
 VLL      HN2    N      .      .
 VLL      CA     N      C      .
 VLL      HA     CA     .      .
 VLL      CB     CA     CG1    .
 VLL      HB     CB     .      .
 VLL      NG2    CB     HG21   .
 VLL      HG22   NG2    .      .
 VLL      HG21   NG2    .      .
 VLL      CG1    CB     HG11   .
 VLL      HG13   CG1    .      .
 VLL      HG12   CG1    .      .
 VLL      HG11   CG1    .      .
 VLL      C      CA     .      END
 VLL      OXT    C      .      .
 VLL      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
 VLL      CA     N         single      1.450    0.020
 VLL      CB     CA        single      1.524    0.020
 VLL      C      CA        single      1.500    0.020
 VLL      HA     CA        single      1.099    0.020
 VLL      CG1    CB        single      1.524    0.020
 VLL      NG2    CB        single      1.450    0.020
 VLL      HB     CB        single      1.099    0.020
 VLL      HG11   CG1       single      1.059    0.020
 VLL      HG12   CG1       single      1.059    0.020
 VLL      HG13   CG1       single      1.059    0.020
 VLL      OXT    C         deloc       1.250    0.020
 VLL      O      C         deloc       1.250    0.020
 VLL      HN1    N         single      1.010    0.020
 VLL      HN2    N         single      1.010    0.020
 VLL      HG21   NG2       single      1.010    0.020
 VLL      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
 VLL      HN1    N      HN2     120.000    3.000
 VLL      HN1    N      CA      120.000    3.000
 VLL      HN2    N      CA      120.000    3.000
 VLL      N      CA     HA      109.470    3.000
 VLL      N      CA     CB      109.470    3.000
 VLL      N      CA     C       109.470    3.000
 VLL      HA     CA     CB      108.340    3.000
 VLL      HA     CA     C       108.810    3.000
 VLL      CB     CA     C       109.470    3.000
 VLL      CA     CB     HB      108.340    3.000
 VLL      CA     CB     NG2     109.470    3.000
 VLL      CA     CB     CG1     111.000    3.000
 VLL      HB     CB     NG2     109.470    3.000
 VLL      HB     CB     CG1     108.340    3.000
 VLL      NG2    CB     CG1     109.470    3.000
 VLL      CB     NG2    HG22    120.000    3.000
 VLL      CB     NG2    HG21    120.000    3.000
 VLL      HG22   NG2    HG21    120.000    3.000
 VLL      CB     CG1    HG13    109.470    3.000
 VLL      CB     CG1    HG12    109.470    3.000
 VLL      CB     CG1    HG11    109.470    3.000
 VLL      HG13   CG1    HG12    109.470    3.000
 VLL      HG13   CG1    HG11    109.470    3.000
 VLL      HG12   CG1    HG11    109.470    3.000
 VLL      CA     C      OXT     118.500    3.000
 VLL      CA     C      O       118.500    3.000
 VLL      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
 VLL      var_1    HN2    N      CA     C        175.000   20.000   1
 VLL      var_2    N      CA     CB     CG1     -174.971   20.000   3
 VLL      var_3    CA     CB     NG2    HG21     175.000   20.000   1
 VLL      var_4    CA     CB     CG1    HG11     179.949   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
 VLL      chir_01  CA     N      CB     C         negativ
 VLL      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
 VLL      plan-1    N         0.020
 VLL      plan-1    CA        0.020
 VLL      plan-1    HN1       0.020
 VLL      plan-1    HN2       0.020
 VLL      plan-2    C         0.020
 VLL      plan-2    CA        0.020
 VLL      plan-2    OXT       0.020
 VLL      plan-2    O         0.020
 VLL      plan-3    NG2       0.020
 VLL      plan-3    CB        0.020
 VLL      plan-3    HG21      0.020
 VLL      plan-3    HG22      0.020
# ------------------------------------------------------
