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
VAD      VAD 'DEAMINOHYDROXYVALINE                ' non-polymer        17   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VAD
#
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
 VAD           OXT    O    OC       -0.500      0.000    0.000    0.000
 VAD           C      C    C         0.000     -1.162    0.066   -0.460
 VAD           O      O    OC       -0.500     -1.353    0.524   -1.608
 VAD           CA     C    CH1       0.000     -2.327   -0.403    0.370
 VAD           HA     H    H         0.000     -2.199   -1.468    0.613
 VAD           OE     O    OH1       0.000     -3.538   -0.226   -0.369
 VAD           HOE    H    H         0.000     -3.651    0.711   -0.582
 VAD           CB     C    CH1       0.000     -2.395    0.410    1.663
 VAD           HB     H    H         0.000     -2.524    1.474    1.420
 VAD           CG2    C    CH3       0.000     -1.098    0.219    2.453
 VAD           HG23   H    H         0.000     -0.277    0.549    1.870
 VAD           HG22   H    H         0.000     -1.143    0.782    3.349
 VAD           HG21   H    H         0.000     -0.973   -0.806    2.687
 VAD           CG1    C    CH3       0.000     -3.579   -0.068    2.505
 VAD           HG13   H    H         0.000     -4.478    0.063    1.959
 VAD           HG12   H    H         0.000     -3.456   -1.093    2.740
 VAD           HG11   H    H         0.000     -3.627    0.496    3.401
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
 VAD      OXT    n/a    C      START
 VAD      C      OXT    CA     .
 VAD      O      C      .      .
 VAD      CA     C      CB     .
 VAD      HA     CA     .      .
 VAD      OE     CA     HOE    .
 VAD      HOE    OE     .      .
 VAD      CB     CA     CG1    .
 VAD      HB     CB     .      .
 VAD      CG2    CB     HG21   .
 VAD      HG23   CG2    .      .
 VAD      HG22   CG2    .      .
 VAD      HG21   CG2    .      .
 VAD      CG1    CB     HG11   .
 VAD      HG13   CG1    .      .
 VAD      HG12   CG1    .      .
 VAD      HG11   CG1    .      END
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
 VAD      CB     CA        single      1.524    0.020
 VAD      CA     C         single      1.500    0.020
 VAD      OE     CA        single      1.432    0.020
 VAD      HA     CA        single      1.099    0.020
 VAD      CG1    CB        single      1.524    0.020
 VAD      CG2    CB        single      1.524    0.020
 VAD      HB     CB        single      1.099    0.020
 VAD      HG11   CG1       single      1.059    0.020
 VAD      HG12   CG1       single      1.059    0.020
 VAD      HG13   CG1       single      1.059    0.020
 VAD      HG21   CG2       single      1.059    0.020
 VAD      HG22   CG2       single      1.059    0.020
 VAD      HG23   CG2       single      1.059    0.020
 VAD      O      C         deloc       1.250    0.020
 VAD      C      OXT       deloc       1.250    0.020
 VAD      HOE    OE        single      0.967    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
 VAD      OXT    C      O       123.000    3.000
 VAD      OXT    C      CA      118.500    3.000
 VAD      O      C      CA      118.500    3.000
 VAD      C      CA     HA      108.810    3.000
 VAD      C      CA     OE      109.470    3.000
 VAD      C      CA     CB      109.470    3.000
 VAD      HA     CA     OE      109.470    3.000
 VAD      HA     CA     CB      108.340    3.000
 VAD      OE     CA     CB      109.470    3.000
 VAD      CA     OE     HOE     109.470    3.000
 VAD      CA     CB     HB      108.340    3.000
 VAD      CA     CB     CG2     111.000    3.000
 VAD      CA     CB     CG1     111.000    3.000
 VAD      HB     CB     CG2     108.340    3.000
 VAD      HB     CB     CG1     108.340    3.000
 VAD      CG2    CB     CG1     111.000    3.000
 VAD      CB     CG2    HG23    109.470    3.000
 VAD      CB     CG2    HG22    109.470    3.000
 VAD      CB     CG2    HG21    109.470    3.000
 VAD      HG23   CG2    HG22    109.470    3.000
 VAD      HG23   CG2    HG21    109.470    3.000
 VAD      HG22   CG2    HG21    109.470    3.000
 VAD      CB     CG1    HG13    109.470    3.000
 VAD      CB     CG1    HG12    109.470    3.000
 VAD      CB     CG1    HG11    109.470    3.000
 VAD      HG13   CG1    HG12    109.470    3.000
 VAD      HG13   CG1    HG11    109.470    3.000
 VAD      HG12   CG1    HG11    109.470    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
 VAD      var_1    OXT    C      CA     CB        59.994   20.000   3
 VAD      var_2    C      CA     OE     HOE      -60.066   20.000   1
 VAD      var_3    C      CA     CB     CG1      179.991   20.000   3
 VAD      var_4    CA     CB     CG2    HG21     -60.035   20.000   3
 VAD      var_5    CA     CB     CG1    HG11     179.996   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
 VAD      chir_01  CA     CB     C      OE        positiv
 VAD      chir_02  CB     CA     CG1    CG2       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
 VAD      plan-1    C         0.020
 VAD      plan-1    CA        0.000
 VAD      plan-1    O         0.000
 VAD      plan-1    OXT       0.000
# ------------------------------------------------------
