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
DVA      DVA 'D-VALINE                            ' peptide            18   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DVA
#
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
 DVA           N      N    NH2       0.000      0.000    0.000    0.000
 DVA           HN1    H    H         0.000      0.169    0.509    0.860
 DVA           HN2    H    H         0.000      0.746   -0.089   -0.680
 DVA           CA     C    CH1       0.000     -1.314   -0.602   -0.258
 DVA           HA     H    H         0.000     -1.191   -1.673   -0.471
 DVA           CB     C    CH1       0.000     -1.961    0.085   -1.461
 DVA           HB     H    H         0.000     -2.085    1.156   -1.249
 DVA           CG2    C    CH3       0.000     -3.330   -0.543   -1.731
 DVA           HG23   H    H         0.000     -3.949   -0.422   -0.880
 DVA           HG22   H    H         0.000     -3.780   -0.067   -2.564
 DVA           HG21   H    H         0.000     -3.213   -1.575   -1.937
 DVA           CG1    C    CH3       0.000     -1.070   -0.090   -2.692
 DVA           HG13   H    H         0.000     -0.122    0.343   -2.507
 DVA           HG12   H    H         0.000     -0.951   -1.123   -2.899
 DVA           HG11   H    H         0.000     -1.519    0.386   -3.525
 DVA           C      C    C         0.000     -2.193   -0.429    0.952
 DVA           O      O    OC       -0.500     -2.039    0.562    1.701
 DVA           OXT    O    OC       -0.500     -3.077   -1.276    1.210
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
 DVA      N      n/a    CA     START
 DVA      HN1    N      .      .
 DVA      HN2    N      .      .
 DVA      CA     N      C      .
 DVA      HA     CA     .      .
 DVA      CB     CA     CG1    .
 DVA      HB     CB     .      .
 DVA      CG2    CB     HG21   .
 DVA      HG23   CG2    .      .
 DVA      HG22   CG2    .      .
 DVA      HG21   CG2    .      .
 DVA      CG1    CB     HG11   .
 DVA      HG13   CG1    .      .
 DVA      HG12   CG1    .      .
 DVA      HG11   CG1    .      .
 DVA      C      CA     .      END
 DVA      O      C      .      .
 DVA      OXT    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
 DVA      CA     N         single      1.450    0.020
 DVA      CB     CA        single      1.524    0.020
 DVA      C      CA        single      1.500    0.020
 DVA      HA     CA        single      1.099    0.020
 DVA      CG1    CB        single      1.524    0.020
 DVA      CG2    CB        single      1.524    0.020
 DVA      HB     CB        single      1.099    0.020
 DVA      HG11   CG1       single      1.059    0.020
 DVA      HG12   CG1       single      1.059    0.020
 DVA      HG13   CG1       single      1.059    0.020
 DVA      HG21   CG2       single      1.059    0.020
 DVA      HG22   CG2       single      1.059    0.020
 DVA      HG23   CG2       single      1.059    0.020
 DVA      O      C         deloc       1.250    0.020
 DVA      OXT    C         deloc       1.250    0.020
 DVA      HN1    N         single      1.010    0.020
 DVA      HN2    N         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
 DVA      HN1    N      HN2     120.000    3.000
 DVA      HN1    N      CA      120.000    3.000
 DVA      HN2    N      CA      120.000    3.000
 DVA      N      CA     HA      109.470    3.000
 DVA      N      CA     CB      109.470    3.000
 DVA      N      CA     C       109.470    3.000
 DVA      HA     CA     CB      108.340    3.000
 DVA      HA     CA     C       108.810    3.000
 DVA      CB     CA     C       109.470    3.000
 DVA      CA     CB     HB      108.340    3.000
 DVA      CA     CB     CG2     111.000    3.000
 DVA      CA     CB     CG1     111.000    3.000
 DVA      HB     CB     CG2     108.340    3.000
 DVA      HB     CB     CG1     108.340    3.000
 DVA      CG2    CB     CG1     111.000    3.000
 DVA      CB     CG2    HG23    109.470    3.000
 DVA      CB     CG2    HG22    109.470    3.000
 DVA      CB     CG2    HG21    109.470    3.000
 DVA      HG23   CG2    HG22    109.470    3.000
 DVA      HG23   CG2    HG21    109.470    3.000
 DVA      HG22   CG2    HG21    109.470    3.000
 DVA      CB     CG1    HG13    109.470    3.000
 DVA      CB     CG1    HG12    109.470    3.000
 DVA      CB     CG1    HG11    109.470    3.000
 DVA      HG13   CG1    HG12    109.470    3.000
 DVA      HG13   CG1    HG11    109.470    3.000
 DVA      HG12   CG1    HG11    109.470    3.000
 DVA      CA     C      O       118.500    3.000
 DVA      CA     C      OXT     118.500    3.000
 DVA      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
 DVA      var_1    HN2    N      CA     C        175.000   20.000   1
 DVA      var_2    N      CA     CB     CG1       59.974   20.000   3
 DVA      var_3    CA     CB     CG2    HG21     -60.064   20.000   3
 DVA      var_4    CA     CB     CG1    HG11    -179.955   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
 DVA      chir_01  CA     N      CB     C         positiv
 DVA      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
 DVA      plan-1    N         0.020
 DVA      plan-1    CA        0.020
 DVA      plan-1    HN1       0.020
 DVA      plan-1    HN2       0.020
 DVA      plan-2    C         0.020
 DVA      plan-2    CA        0.020
 DVA      plan-2    O         0.020
 DVA      plan-2    OXT       0.020
# ------------------------------------------------------
