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
LVN      LVN '(3S)-4-oxo-L-valine                 ' peptide            17   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LVN
#
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
 LVN           N      N    NH2       0.000      0.000    0.000    0.000
 LVN           HN1    H    H         0.000      0.047   -0.867    0.523
 LVN           HN2    H    H         0.000      0.837    0.359   -0.444
 LVN           CA     C    CH1       0.000     -1.270    0.729   -0.113
 LVN           HA     H    H         0.000     -1.182    1.700    0.395
 LVN           CB     C    CH1       0.000     -1.597    0.955   -1.591
 LVN           HB     H    H         0.000     -2.547    1.501   -1.676
 LVN           CG2    C    CH3       0.000     -1.720   -0.395   -2.299
 LVN           HG23   H    H         0.000     -0.804   -0.922   -2.217
 LVN           HG22   H    H         0.000     -2.493   -0.962   -1.849
 LVN           HG21   H    H         0.000     -1.946   -0.239   -3.322
 LVN           CG1    C    C1        0.000     -0.497    1.761   -2.232
 LVN           HG11   H    H         0.000      0.511    1.381   -2.244
 LVN           OG1    O    O         0.000     -0.744    2.832   -2.732
 LVN           C      C    C         0.000     -2.370   -0.075    0.527
 LVN           O      O    OC       -0.500     -2.224   -1.305    0.705
 LVN           OXT    O    OC       -0.500     -3.434    0.484    0.876
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
 LVN      N      n/a    CA     START
 LVN      HN1    N      .      .
 LVN      HN2    N      .      .
 LVN      CA     N      C      .
 LVN      HA     CA     .      .
 LVN      CB     CA     CG1    .
 LVN      HB     CB     .      .
 LVN      CG2    CB     HG21   .
 LVN      HG23   CG2    .      .
 LVN      HG22   CG2    .      .
 LVN      HG21   CG2    .      .
 LVN      CG1    CB     OG1    .
 LVN      HG11   CG1    .      .
 LVN      OG1    CG1    .      .
 LVN      C      CA     .      END
 LVN      O      C      .      .
 LVN      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
 LVN      O      C         deloc       1.250    0.020
 LVN      C      CA        single      1.500    0.020
 LVN      OXT    C         deloc       1.250    0.020
 LVN      CA     N         single      1.450    0.020
 LVN      CB     CA        single      1.524    0.020
 LVN      CG1    CB        single      1.510    0.020
 LVN      CG2    CB        single      1.524    0.020
 LVN      OG1    CG1       double      1.220    0.020
 LVN      HA     CA        single      1.099    0.020
 LVN      HB     CB        single      1.099    0.020
 LVN      HG11   CG1       single      1.077    0.020
 LVN      HG21   CG2       single      1.059    0.020
 LVN      HG22   CG2       single      1.059    0.020
 LVN      HG23   CG2       single      1.059    0.020
 LVN      HN1    N         single      1.010    0.020
 LVN      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
 LVN      HN1    N      HN2     120.000    3.000
 LVN      HN1    N      CA      120.000    3.000
 LVN      HN2    N      CA      120.000    3.000
 LVN      N      CA     HA      109.470    3.000
 LVN      N      CA     CB      109.470    3.000
 LVN      N      CA     C       109.470    3.000
 LVN      HA     CA     CB      108.340    3.000
 LVN      HA     CA     C       108.810    3.000
 LVN      CB     CA     C       109.470    3.000
 LVN      CA     CB     HB      108.340    3.000
 LVN      CA     CB     CG2     111.000    3.000
 LVN      CA     CB     CG1     109.470    3.000
 LVN      HB     CB     CG2     108.340    3.000
 LVN      HB     CB     CG1     108.810    3.000
 LVN      CG2    CB     CG1     109.470    3.000
 LVN      CB     CG2    HG23    109.470    3.000
 LVN      CB     CG2    HG22    109.470    3.000
 LVN      CB     CG2    HG21    109.470    3.000
 LVN      HG23   CG2    HG22    109.470    3.000
 LVN      HG23   CG2    HG21    109.470    3.000
 LVN      HG22   CG2    HG21    109.470    3.000
 LVN      CB     CG1    HG11    120.000    3.000
 LVN      CB     CG1    OG1     120.500    3.000
 LVN      HG11   CG1    OG1     123.000    3.000
 LVN      CA     C      O       118.500    3.000
 LVN      CA     C      OXT     118.500    3.000
 LVN      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
 LVN      var_1    HN2    N      CA     C        175.000   20.000   1
 LVN      var_2    N      CA     CB     CG1      -60.042   20.000   3
 LVN      var_3    CA     CB     CG2    HG21     179.996   20.000   3
 LVN      var_4    CA     CB     CG1    OG1     -119.966   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
 LVN      chir_01  CA     C      N      CB        negativ
 LVN      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
 LVN      plan-1    C         0.020
 LVN      plan-1    O         0.020
 LVN      plan-1    CA        0.020
 LVN      plan-1    OXT       0.020
 LVN      plan-2    N         0.020
 LVN      plan-2    CA        0.020
 LVN      plan-2    HN1       0.020
 LVN      plan-2    HN2       0.020
 LVN      plan-3    CG1       0.020
 LVN      plan-3    CB        0.020
 LVN      plan-3    OG1       0.020
 LVN      plan-3    HG11      0.020
# ------------------------------------------------------
