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
VME      VME 'METHYL L-VALINATE                   ' non-polymer        22   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VME
#
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
 VME           O      O    O        -0.500      0.000    0.000    0.000
 VME           C      C    C         0.000     -1.209    0.292   -0.131
 VME           O2     O    O2       -0.500     -2.052   -0.149    0.682
 VME           CM     C    CH3       0.000     -1.615   -1.027    1.813
 VME           HMC3   H    H         0.000     -0.932   -0.506    2.443
 VME           HMC2   H    H         0.000     -2.455   -1.325    2.396
 VME           HMC1   H    H         0.000     -1.134   -1.900    1.439
 VME           CA     C    CH1       0.000     -1.653    1.176   -1.268
 VME           HA     H    H         0.000     -2.424    1.873   -0.911
 VME           N      N    NH2       0.000     -0.502    1.936   -1.775
 VME           HN2    H    H         0.000     -0.170    1.792   -2.722
 VME           HN1    H    H         0.000     -0.032    2.609   -1.181
 VME           CB     C    CH1       0.000     -2.228    0.311   -2.392
 VME           HB     H    H         0.000     -1.457   -0.386   -2.749
 VME           CG2    C    CH3       0.000     -2.678    1.208   -3.547
 VME           HG23   H    H         0.000     -3.076    0.610   -4.325
 VME           HG22   H    H         0.000     -3.421    1.881   -3.204
 VME           HG21   H    H         0.000     -1.848    1.756   -3.913
 VME           CG1    C    CH3       0.000     -3.427   -0.480   -1.864
 VME           HG13   H    H         0.000     -3.116   -1.102   -1.064
 VME           HG12   H    H         0.000     -4.171    0.191   -1.520
 VME           HG11   H    H         0.000     -3.826   -1.080   -2.641
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
 VME      O      n/a    C      START
 VME      C      O      CA     .
 VME      O2     C      CM     .
 VME      CM     O2     HMC1   .
 VME      HMC3   CM     .      .
 VME      HMC2   CM     .      .
 VME      HMC1   CM     .      .
 VME      CA     C      CB     .
 VME      HA     CA     .      .
 VME      N      CA     HN1    .
 VME      HN2    N      .      .
 VME      HN1    N      .      .
 VME      CB     CA     CG1    .
 VME      HB     CB     .      .
 VME      CG2    CB     HG21   .
 VME      HG23   CG2    .      .
 VME      HG22   CG2    .      .
 VME      HG21   CG2    .      .
 VME      CG1    CB     HG11   .
 VME      HG13   CG1    .      .
 VME      HG12   CG1    .      .
 VME      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
 VME      N      CA        single      1.450    0.020
 VME      HN1    N         single      1.010    0.020
 VME      HN2    N         single      1.010    0.020
 VME      CA     C         single      1.500    0.020
 VME      CB     CA        single      1.524    0.020
 VME      HA     CA        single      1.099    0.020
 VME      C      O         deloc       1.220    0.020
 VME      O2     C         deloc       1.454    0.020
 VME      CG1    CB        single      1.524    0.020
 VME      CG2    CB        single      1.524    0.020
 VME      HB     CB        single      1.099    0.020
 VME      HG11   CG1       single      1.059    0.020
 VME      HG12   CG1       single      1.059    0.020
 VME      HG13   CG1       single      1.059    0.020
 VME      HG21   CG2       single      1.059    0.020
 VME      HG22   CG2       single      1.059    0.020
 VME      HG23   CG2       single      1.059    0.020
 VME      CM     O2        single      1.426    0.020
 VME      HMC1   CM        single      1.059    0.020
 VME      HMC2   CM        single      1.059    0.020
 VME      HMC3   CM        single      1.059    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
 VME      O      C      O2      119.000    3.000
 VME      O      C      CA      120.500    3.000
 VME      O2     C      CA      120.000    3.000
 VME      C      O2     CM      120.000    3.000
 VME      O2     CM     HMC3    109.470    3.000
 VME      O2     CM     HMC2    109.470    3.000
 VME      O2     CM     HMC1    109.470    3.000
 VME      HMC3   CM     HMC2    109.470    3.000
 VME      HMC3   CM     HMC1    109.470    3.000
 VME      HMC2   CM     HMC1    109.470    3.000
 VME      C      CA     HA      108.810    3.000
 VME      C      CA     N       109.470    3.000
 VME      C      CA     CB      109.470    3.000
 VME      HA     CA     N       109.470    3.000
 VME      HA     CA     CB      108.340    3.000
 VME      N      CA     CB      109.470    3.000
 VME      CA     N      HN2     120.000    3.000
 VME      CA     N      HN1     120.000    3.000
 VME      HN2    N      HN1     120.000    3.000
 VME      CA     CB     HB      108.340    3.000
 VME      CA     CB     CG2     111.000    3.000
 VME      CA     CB     CG1     111.000    3.000
 VME      HB     CB     CG2     108.340    3.000
 VME      HB     CB     CG1     108.340    3.000
 VME      CG2    CB     CG1     111.000    3.000
 VME      CB     CG2    HG23    109.470    3.000
 VME      CB     CG2    HG22    109.470    3.000
 VME      CB     CG2    HG21    109.470    3.000
 VME      HG23   CG2    HG22    109.470    3.000
 VME      HG23   CG2    HG21    109.470    3.000
 VME      HG22   CG2    HG21    109.470    3.000
 VME      CB     CG1    HG13    109.470    3.000
 VME      CB     CG1    HG12    109.470    3.000
 VME      CB     CG1    HG11    109.470    3.000
 VME      HG13   CG1    HG12    109.470    3.000
 VME      HG13   CG1    HG11    109.470    3.000
 VME      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
 VME      var_1    O      C      O2     CM         0.043   20.000   1
 VME      var_2    C      O2     CM     HMC1     -59.076   20.000   1
 VME      var_3    O      C      CA     CB        99.970   20.000   3
 VME      var_4    C      CA     N      HN1      -63.946   20.000   1
 VME      var_5    C      CA     CB     CG1       59.986   20.000   3
 VME      var_6    CA     CB     CG2    HG21      60.005   20.000   3
 VME      var_7    CA     CB     CG1    HG11    -179.961   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
 VME      chir_01  CA     N      C      CB        positiv
 VME      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
 VME      plan-1    N         0.020
 VME      plan-1    CA        0.020
 VME      plan-1    HN1       0.020
 VME      plan-1    HN2       0.020
 VME      plan-2    C         0.020
 VME      plan-2    CA        0.020
 VME      plan-2    O         0.020
 VME      plan-2    O2        0.020
# ------------------------------------------------------
