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
HVA      HVA '3-hydroxy-L-valine                  ' peptide            19   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HVA
#
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
 HVA           N      N    NH2       0.000      0.000    0.000    0.000
 HVA           HN1    H    H         0.000      0.714   -0.167   -0.700
 HVA           HN2    H    H         0.000      0.103    0.781    0.637
 HVA           CA     C    CH1       0.000     -1.172   -0.881    0.090
 HVA           HA     H    H         0.000     -1.156   -1.416    1.050
 HVA           CB     C    CT        0.000     -2.449   -0.043   -0.006
 HVA           OG3    O    OH1       0.000     -2.527    0.561   -1.299
 HVA           HOG3   H    H         0.000     -3.334    1.090   -1.359
 HVA           CG2    C    CH3       0.000     -2.423    1.048    1.066
 HVA           HG23   H    H         0.000     -3.307    1.629    1.002
 HVA           HG22   H    H         0.000     -2.364    0.602    2.025
 HVA           HG21   H    H         0.000     -1.580    1.673    0.916
 HVA           CG1    C    CH3       0.000     -3.667   -0.943    0.211
 HVA           HG13   H    H         0.000     -4.552   -0.364    0.145
 HVA           HG12   H    H         0.000     -3.686   -1.700   -0.531
 HVA           HG11   H    H         0.000     -3.611   -1.392    1.169
 HVA           C      C    C         0.000     -1.139   -1.877   -1.041
 HVA           O      O    OC       -0.500     -0.449   -1.645   -2.058
 HVA           OXT    O    OC       -0.500     -1.803   -2.935   -0.963
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
 HVA      N      n/a    CA     START
 HVA      HN1    N      .      .
 HVA      HN2    N      .      .
 HVA      CA     N      C      .
 HVA      HA     CA     .      .
 HVA      CB     CA     CG1    .
 HVA      OG3    CB     HOG3   .
 HVA      HOG3   OG3    .      .
 HVA      CG2    CB     HG21   .
 HVA      HG23   CG2    .      .
 HVA      HG22   CG2    .      .
 HVA      HG21   CG2    .      .
 HVA      CG1    CB     HG11   .
 HVA      HG13   CG1    .      .
 HVA      HG12   CG1    .      .
 HVA      HG11   CG1    .      .
 HVA      C      CA     .      END
 HVA      O      C      .      .
 HVA      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
 HVA      CA     N         single      1.450    0.020
 HVA      CB     CA        single      1.524    0.020
 HVA      C      CA        single      1.500    0.020
 HVA      CG1    CB        single      1.524    0.020
 HVA      CG2    CB        single      1.524    0.020
 HVA      OG3    CB        single      1.432    0.020
 HVA      O      C         deloc       1.250    0.020
 HVA      OXT    C         deloc       1.250    0.020
 HVA      HA     CA        single      1.099    0.020
 HVA      HG11   CG1       single      1.059    0.020
 HVA      HG12   CG1       single      1.059    0.020
 HVA      HG13   CG1       single      1.059    0.020
 HVA      HG21   CG2       single      1.059    0.020
 HVA      HG22   CG2       single      1.059    0.020
 HVA      HG23   CG2       single      1.059    0.020
 HVA      HOG3   OG3       single      0.967    0.020
 HVA      HN1    N         single      1.010    0.020
 HVA      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
 HVA      HN1    N      HN2     120.000    3.000
 HVA      HN1    N      CA      120.000    3.000
 HVA      HN2    N      CA      120.000    3.000
 HVA      N      CA     HA      109.470    3.000
 HVA      N      CA     CB      109.500    3.000
 HVA      N      CA     C       109.470    3.000
 HVA      HA     CA     CB      108.340    3.000
 HVA      HA     CA     C       108.810    3.000
 HVA      CB     CA     C       109.470    3.000
 HVA      CA     CB     OG3     109.470    3.000
 HVA      CA     CB     CG2     111.000    3.000
 HVA      CA     CB     CG1     111.000    3.000
 HVA      OG3    CB     CG2     109.470    3.000
 HVA      OG3    CB     CG1     109.470    3.000
 HVA      CG2    CB     CG1     111.000    3.000
 HVA      CB     OG3    HOG3    109.470    3.000
 HVA      CB     CG2    HG23    109.470    3.000
 HVA      CB     CG2    HG22    109.470    3.000
 HVA      CB     CG2    HG21    109.470    3.000
 HVA      HG23   CG2    HG22    109.470    3.000
 HVA      HG23   CG2    HG21    109.470    3.000
 HVA      HG22   CG2    HG21    109.470    3.000
 HVA      CB     CG1    HG13    109.470    3.000
 HVA      CB     CG1    HG12    109.470    3.000
 HVA      CB     CG1    HG11    109.470    3.000
 HVA      HG13   CG1    HG12    109.470    3.000
 HVA      HG13   CG1    HG11    109.470    3.000
 HVA      HG12   CG1    HG11    109.470    3.000
 HVA      CA     C      O       118.500    3.000
 HVA      CA     C      OXT     118.500    3.000
 HVA      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
 HVA      var_1    HN2    N      CA     C        175.000   20.000   1
 HVA      var_2    N      CA     CB     CG1     -175.045   20.000   1
 HVA      var_3    CA     CB     OG3    HOG3     179.967   20.000   1
 HVA      var_4    CA     CB     CG2    HG21      60.071   20.000   1
 HVA      var_5    CA     CB     CG1    HG11      59.997   20.000   1
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
 HVA      chir_01  CA     N      CB     C         negativ
 HVA      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
 HVA      plan-1    N         0.020
 HVA      plan-1    CA        0.020
 HVA      plan-1    HN1       0.020
 HVA      plan-1    HN2       0.020
 HVA      plan-2    C         0.020
 HVA      plan-2    CA        0.020
 HVA      plan-2    O         0.020
 HVA      plan-2    OXT       0.020
# ------------------------------------------------------
