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
IVA      IVA 'ISOVALERIC ACID                     ' non-polymer        16   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IVA
#
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
 IVA           OXT    O    OC       -0.500      0.000    0.000    0.000
 IVA           C      C    C         0.000     -1.190    0.313    0.226
 IVA           O      O    OC       -0.500     -1.460    1.433    0.715
 IVA           CA     C    CH2       0.000     -2.298   -0.658   -0.091
 IVA           HA1    H    H         0.000     -2.152   -1.576    0.483
 IVA           HA2    H    H         0.000     -2.282   -0.891   -1.158
 IVA           CB     C    CH1       0.000     -3.645   -0.033    0.277
 IVA           HB     H    H         0.000     -3.627    0.282    1.330
 IVA           CG2    C    CH3       0.000     -4.758   -1.062    0.073
 IVA           HG23   H    H         0.000     -5.691   -0.630    0.327
 IVA           HG22   H    H         0.000     -4.776   -1.367   -0.942
 IVA           HG21   H    H         0.000     -4.579   -1.904    0.690
 IVA           CG1    C    CH3       0.000     -3.905    1.182   -0.615
 IVA           HG13   H    H         0.000     -3.134    1.896   -0.474
 IVA           HG12   H    H         0.000     -3.923    0.880   -1.630
 IVA           HG11   H    H         0.000     -4.837    1.616   -0.360
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
 IVA      OXT    n/a    C      START
 IVA      C      OXT    CA     .
 IVA      O      C      .      .
 IVA      CA     C      CB     .
 IVA      HA1    CA     .      .
 IVA      HA2    CA     .      .
 IVA      CB     CA     CG1    .
 IVA      HB     CB     .      .
 IVA      CG2    CB     HG21   .
 IVA      HG23   CG2    .      .
 IVA      HG22   CG2    .      .
 IVA      HG21   CG2    .      .
 IVA      CG1    CB     HG11   .
 IVA      HG13   CG1    .      .
 IVA      HG12   CG1    .      .
 IVA      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
 IVA      CB     CA        single      1.524    0.020
 IVA      CA     C         single      1.510    0.020
 IVA      HA1    CA        single      1.092    0.020
 IVA      HA2    CA        single      1.092    0.020
 IVA      CG1    CB        single      1.524    0.020
 IVA      CG2    CB        single      1.524    0.020
 IVA      HB     CB        single      1.099    0.020
 IVA      HG11   CG1       single      1.059    0.020
 IVA      HG12   CG1       single      1.059    0.020
 IVA      HG13   CG1       single      1.059    0.020
 IVA      HG21   CG2       single      1.059    0.020
 IVA      HG22   CG2       single      1.059    0.020
 IVA      HG23   CG2       single      1.059    0.020
 IVA      O      C         deloc       1.250    0.020
 IVA      C      OXT       deloc       1.250    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
 IVA      OXT    C      O       123.000    3.000
 IVA      OXT    C      CA      118.500    3.000
 IVA      O      C      CA      118.500    3.000
 IVA      C      CA     HA1     109.470    3.000
 IVA      C      CA     HA2     109.470    3.000
 IVA      C      CA     CB      109.470    3.000
 IVA      HA1    CA     HA2     107.900    3.000
 IVA      HA1    CA     CB      109.470    3.000
 IVA      HA2    CA     CB      109.470    3.000
 IVA      CA     CB     HB      108.340    3.000
 IVA      CA     CB     CG2     111.000    3.000
 IVA      CA     CB     CG1     111.000    3.000
 IVA      HB     CB     CG2     108.340    3.000
 IVA      HB     CB     CG1     108.340    3.000
 IVA      CG2    CB     CG1     111.000    3.000
 IVA      CB     CG2    HG23    109.470    3.000
 IVA      CB     CG2    HG22    109.470    3.000
 IVA      CB     CG2    HG21    109.470    3.000
 IVA      HG23   CG2    HG22    109.470    3.000
 IVA      HG23   CG2    HG21    109.470    3.000
 IVA      HG22   CG2    HG21    109.470    3.000
 IVA      CB     CG1    HG13    109.470    3.000
 IVA      CB     CG1    HG12    109.470    3.000
 IVA      CB     CG1    HG11    109.470    3.000
 IVA      HG13   CG1    HG12    109.470    3.000
 IVA      HG13   CG1    HG11    109.470    3.000
 IVA      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
 IVA      var_1    OXT    C      CA     CB      -179.985   20.000   3
 IVA      var_2    C      CA     CB     CG1       64.973   20.000   3
 IVA      var_3    CA     CB     CG2    HG21      60.013   20.000   3
 IVA      var_4    CA     CB     CG1    HG11    -179.966   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
 IVA      chir_01  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
 IVA      plan-1    C         0.020
 IVA      plan-1    CA        0.000
 IVA      plan-1    O         0.000
 IVA      plan-1    OXT       0.000
# ------------------------------------------------------
