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
MVA      MVA 'N-METHYLVALINE                      ' M-peptide          21   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MVA
#
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
 MVA           OXT    O    OC       -0.500      0.000    0.000    0.000
 MVA           C      C    C         0.000      0.212   -0.635    1.057
 MVA           O      O    OC       -0.500      1.309   -0.572    1.654
 MVA           CA     C    CH1       0.000     -0.985   -1.428    1.572
 MVA           HA     H    H         0.000     -1.584   -1.711    0.695
 MVA           CB     C    CH1       0.000     -1.915   -0.637    2.517
 MVA           HB     H    H         0.000     -2.723   -1.320    2.816
 MVA           CG2    C    CH3       0.000     -1.219   -0.179    3.803
 MVA           HG23   H    H         0.000     -1.928    0.273    4.448
 MVA           HG22   H    H         0.000     -0.785   -1.015    4.288
 MVA           HG21   H    H         0.000     -0.461    0.522    3.565
 MVA           CG1    C    CH3       0.000     -2.574    0.555    1.818
 MVA           HG13   H    H         0.000     -1.840    1.287    1.597
 MVA           HG12   H    H         0.000     -3.030    0.231    0.918
 MVA           HG11   H    H         0.000     -3.310    0.976    2.453
 MVA           N      N    NH1       0.000     -0.556   -2.654    2.205
 MVA           H      H    H         0.000     -0.745   -2.894    3.167
 MVA           CN     C    CH3       0.000      0.185   -3.502    1.274
 MVA           HN3    H    H         0.000      0.447   -4.411    1.753
 MVA           HN2    H    H         0.000     -0.417   -3.712    0.427
 MVA           HN1    H    H         0.000      1.066   -3.003    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
 MVA      OXT    n/a    C      START
 MVA      C      OXT    CA     .
 MVA      O      C      .      .
 MVA      CA     C      N      .
 MVA      HA     CA     .      .
 MVA      CB     CA     CG1    .
 MVA      HB     CB     .      .
 MVA      CG2    CB     HG21   .
 MVA      HG23   CG2    .      .
 MVA      HG22   CG2    .      .
 MVA      HG21   CG2    .      .
 MVA      CG1    CB     HG11   .
 MVA      HG13   CG1    .      .
 MVA      HG12   CG1    .      .
 MVA      HG11   CG1    .      .
 MVA      N      CA     CN     .
 MVA      H      N      .      .
 MVA      CN     N      HN1    .
 MVA      HN3    CN     .      .
 MVA      HN2    CN     .      .
 MVA      HN1    CN     .      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
 MVA      CN     N         single      1.450    0.020
 MVA      N      CA        single      1.450    0.020
 MVA      H      N         single      1.010    0.020
 MVA      HN1    CN        single      1.059    0.020
 MVA      HN2    CN        single      1.059    0.020
 MVA      HN3    CN        single      1.059    0.020
 MVA      CB     CA        single      1.524    0.020
 MVA      CA     C         single      1.500    0.020
 MVA      HA     CA        single      1.099    0.020
 MVA      CG1    CB        single      1.524    0.020
 MVA      CG2    CB        single      1.524    0.020
 MVA      HB     CB        single      1.099    0.020
 MVA      HG11   CG1       single      1.059    0.020
 MVA      HG12   CG1       single      1.059    0.020
 MVA      HG13   CG1       single      1.059    0.020
 MVA      HG21   CG2       single      1.059    0.020
 MVA      HG22   CG2       single      1.059    0.020
 MVA      HG23   CG2       single      1.059    0.020
 MVA      O      C         deloc       1.250    0.020
 MVA      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
 MVA      OXT    C      O       123.000    3.000
 MVA      OXT    C      CA      118.500    3.000
 MVA      O      C      CA      118.500    3.000
 MVA      C      CA     HA      108.810    3.000
 MVA      C      CA     CB      109.470    3.000
 MVA      C      CA     N       111.600    3.000
 MVA      HA     CA     CB      108.340    3.000
 MVA      HA     CA     N       108.550    3.000
 MVA      CB     CA     N       110.000    3.000
 MVA      CA     CB     HB      108.340    3.000
 MVA      CA     CB     CG2     111.000    3.000
 MVA      CA     CB     CG1     111.000    3.000
 MVA      HB     CB     CG2     108.340    3.000
 MVA      HB     CB     CG1     108.340    3.000
 MVA      CG2    CB     CG1     111.000    3.000
 MVA      CB     CG2    HG23    109.470    3.000
 MVA      CB     CG2    HG22    109.470    3.000
 MVA      CB     CG2    HG21    109.470    3.000
 MVA      HG23   CG2    HG22    109.470    3.000
 MVA      HG23   CG2    HG21    109.470    3.000
 MVA      HG22   CG2    HG21    109.470    3.000
 MVA      CB     CG1    HG13    109.470    3.000
 MVA      CB     CG1    HG12    109.470    3.000
 MVA      CB     CG1    HG11    109.470    3.000
 MVA      HG13   CG1    HG12    109.470    3.000
 MVA      HG13   CG1    HG11    109.470    3.000
 MVA      HG12   CG1    HG11    109.470    3.000
 MVA      CA     N      H       118.500    3.000
 MVA      CA     N      CN      120.000    3.000
 MVA      H      N      CN      118.500    3.000
 MVA      N      CN     HN3     109.470    3.000
 MVA      N      CN     HN2     109.470    3.000
 MVA      N      CN     HN1     109.470    3.000
 MVA      HN3    CN     HN2     109.470    3.000
 MVA      HN3    CN     HN1     109.470    3.000
 MVA      HN2    CN     HN1     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
 MVA      var_1    OXT    C      CA     N        145.807   20.000   3
 MVA      var_2    C      CA     CB     CG1       63.410   20.000   3
 MVA      var_3    CA     CB     CG2    HG21      65.408   20.000   3
 MVA      var_4    CA     CB     CG1    HG11     171.393   20.000   3
 MVA      var_5    C      CA     N      CN       -59.554   20.000   3
 MVA      var_6    CA     N      CN     HN1       62.577   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
 MVA      chir_01  CA     N      CB     C         negativ
 MVA      chir_02  CB     CA     CG1    CG2       positiv
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
 MVA      plan-1    N         0.020
 MVA      plan-1    CN        0.020
 MVA      plan-1    CA        0.020
 MVA      plan-1    H         0.020
 MVA      plan-2    C         0.020
 MVA      plan-2    CA        0.020
 MVA      plan-2    O         0.020
 MVA      plan-2    OXT       0.020
# ------------------------------------------------------
