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
4MV      4MV '4-METHYL VALERIC ACID               ' non-polymer        19   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_4MV
#
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
 4MV           OXT    O    OC       -0.500      0.000    0.000    0.000
 4MV           C      C    C         0.000     -1.244   -0.093   -0.089
 4MV           O      O    OC       -0.500     -1.767   -0.478   -1.158
 4MV           CA     C    CH2       0.000     -2.114    0.260    1.090
 4MV           HA1    H    H         0.000     -1.945    1.303    1.366
 4MV           HA2    H    H         0.000     -1.859   -0.385    1.934
 4MV           CB     C    CH2       0.000     -3.583    0.060    0.719
 4MV           HB1    H    H         0.000     -3.748   -0.983    0.442
 4MV           HB2    H    H         0.000     -3.834    0.704   -0.127
 4MV           CG     C    CH1       0.000     -4.466    0.418    1.916
 4MV           HG     H    H         0.000     -4.298    1.468    2.193
 4MV           CD2    C    CH3       0.000     -4.111   -0.484    3.098
 4MV           HD23   H    H         0.000     -3.093   -0.346    3.357
 4MV           HD22   H    H         0.000     -4.722   -0.237    3.928
 4MV           HD21   H    H         0.000     -4.272   -1.497    2.832
 4MV           CD1    C    CH3       0.000     -5.936    0.217    1.544
 4MV           HD13   H    H         0.000     -6.183    0.842    0.724
 4MV           HD12   H    H         0.000     -6.099   -0.795    1.277
 4MV           HD11   H    H         0.000     -6.548    0.466    2.372
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
 4MV      OXT    n/a    C      START
 4MV      C      OXT    CA     .
 4MV      O      C      .      .
 4MV      CA     C      CB     .
 4MV      HA1    CA     .      .
 4MV      HA2    CA     .      .
 4MV      CB     CA     CG     .
 4MV      HB1    CB     .      .
 4MV      HB2    CB     .      .
 4MV      CG     CB     CD1    .
 4MV      HG     CG     .      .
 4MV      CD2    CG     HD21   .
 4MV      HD23   CD2    .      .
 4MV      HD22   CD2    .      .
 4MV      HD21   CD2    .      .
 4MV      CD1    CG     HD11   .
 4MV      HD13   CD1    .      .
 4MV      HD12   CD1    .      .
 4MV      HD11   CD1    .      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
 4MV      CB     CA        single      1.524    0.020
 4MV      CA     C         single      1.510    0.020
 4MV      HA1    CA        single      1.092    0.020
 4MV      HA2    CA        single      1.092    0.020
 4MV      CG     CB        single      1.524    0.020
 4MV      HB1    CB        single      1.092    0.020
 4MV      HB2    CB        single      1.092    0.020
 4MV      CD1    CG        single      1.524    0.020
 4MV      CD2    CG        single      1.524    0.020
 4MV      HG     CG        single      1.099    0.020
 4MV      HD11   CD1       single      1.059    0.020
 4MV      HD12   CD1       single      1.059    0.020
 4MV      HD13   CD1       single      1.059    0.020
 4MV      HD21   CD2       single      1.059    0.020
 4MV      HD22   CD2       single      1.059    0.020
 4MV      HD23   CD2       single      1.059    0.020
 4MV      O      C         deloc       1.250    0.020
 4MV      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
 4MV      OXT    C      O       123.000    3.000
 4MV      OXT    C      CA      118.500    3.000
 4MV      O      C      CA      118.500    3.000
 4MV      C      CA     HA1     109.470    3.000
 4MV      C      CA     HA2     109.470    3.000
 4MV      C      CA     CB      109.470    3.000
 4MV      HA1    CA     HA2     107.900    3.000
 4MV      HA1    CA     CB      109.470    3.000
 4MV      HA2    CA     CB      109.470    3.000
 4MV      CA     CB     HB1     109.470    3.000
 4MV      CA     CB     HB2     109.470    3.000
 4MV      CA     CB     CG      111.000    3.000
 4MV      HB1    CB     HB2     107.900    3.000
 4MV      HB1    CB     CG      109.470    3.000
 4MV      HB2    CB     CG      109.470    3.000
 4MV      CB     CG     HG      108.340    3.000
 4MV      CB     CG     CD2     111.000    3.000
 4MV      CB     CG     CD1     111.000    3.000
 4MV      HG     CG     CD2     108.340    3.000
 4MV      HG     CG     CD1     108.340    3.000
 4MV      CD2    CG     CD1     111.000    3.000
 4MV      CG     CD2    HD23    109.470    3.000
 4MV      CG     CD2    HD22    109.470    3.000
 4MV      CG     CD2    HD21    109.470    3.000
 4MV      HD23   CD2    HD22    109.470    3.000
 4MV      HD23   CD2    HD21    109.470    3.000
 4MV      HD22   CD2    HD21    109.470    3.000
 4MV      CG     CD1    HD13    109.470    3.000
 4MV      CG     CD1    HD12    109.470    3.000
 4MV      CG     CD1    HD11    109.470    3.000
 4MV      HD13   CD1    HD12    109.470    3.000
 4MV      HD13   CD1    HD11    109.470    3.000
 4MV      HD12   CD1    HD11    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
 4MV      var_1    OXT    C      CA     CB      -179.973   20.000   3
 4MV      var_2    C      CA     CB     CG      -179.992   20.000   3
 4MV      var_3    CA     CB     CG     CD1     -179.972   20.000   3
 4MV      var_4    CB     CG     CD2    HD21     -60.020   20.000   3
 4MV      var_5    CB     CG     CD1    HD11    -179.972   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
 4MV      chir_01  CG     CB     CD1    CD2       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
 4MV      plan-1    C         0.020
 4MV      plan-1    CA        0.000
 4MV      plan-1    O         0.000
 4MV      plan-1    OXT       0.000
# ------------------------------------------------------
