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
ALQ      ALQ '2-METHYL-PROPIONIC ACID             ' non-polymer        13   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALQ
#
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
 ALQ           OXT    O    OC       -0.500      0.000    0.000    0.000
 ALQ           C      C    C         0.000     -1.236    0.114    0.155
 ALQ           O      O    OC       -0.500     -2.010   -0.721   -0.364
 ALQ           CA     C    CH1       0.000     -1.792    1.255    0.967
 ALQ           HA     H    H         0.000     -1.400    1.201    1.992
 ALQ           CB     C    CH3       0.000     -3.319    1.161    0.998
 ALQ           HB3    H    H         0.000     -3.608    0.241    1.438
 ALQ           HB2    H    H         0.000     -3.712    1.962    1.569
 ALQ           HB1    H    H         0.000     -3.698    1.214    0.010
 ALQ           CM     C    CH3       0.000     -1.376    2.582    0.331
 ALQ           HM3    H    H         0.000     -0.319    2.648    0.308
 ALQ           HM2    H    H         0.000     -1.753    2.635   -0.658
 ALQ           HM1    H    H         0.000     -1.767    3.386    0.900
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
 ALQ      OXT    n/a    C      START
 ALQ      C      OXT    CA     .
 ALQ      O      C      .      .
 ALQ      CA     C      CM     .
 ALQ      HA     CA     .      .
 ALQ      CB     CA     HB1    .
 ALQ      HB3    CB     .      .
 ALQ      HB2    CB     .      .
 ALQ      HB1    CB     .      .
 ALQ      CM     CA     HM1    .
 ALQ      HM3    CM     .      .
 ALQ      HM2    CM     .      .
 ALQ      HM1    CM     .      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
 ALQ      CM     CA        single      1.524    0.020
 ALQ      HM1    CM        single      1.059    0.020
 ALQ      HM2    CM        single      1.059    0.020
 ALQ      HM3    CM        single      1.059    0.020
 ALQ      CB     CA        single      1.524    0.020
 ALQ      CA     C         single      1.500    0.020
 ALQ      HA     CA        single      1.099    0.020
 ALQ      HB1    CB        single      1.059    0.020
 ALQ      HB2    CB        single      1.059    0.020
 ALQ      HB3    CB        single      1.059    0.020
 ALQ      O      C         deloc       1.250    0.020
 ALQ      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
 ALQ      OXT    C      O       123.000    3.000
 ALQ      OXT    C      CA      118.500    3.000
 ALQ      O      C      CA      118.500    3.000
 ALQ      C      CA     HA      108.810    3.000
 ALQ      C      CA     CB      109.470    3.000
 ALQ      C      CA     CM      109.470    3.000
 ALQ      HA     CA     CB      108.340    3.000
 ALQ      HA     CA     CM      108.340    3.000
 ALQ      CB     CA     CM      111.000    3.000
 ALQ      CA     CB     HB3     109.470    3.000
 ALQ      CA     CB     HB2     109.470    3.000
 ALQ      CA     CB     HB1     109.470    3.000
 ALQ      HB3    CB     HB2     109.470    3.000
 ALQ      HB3    CB     HB1     109.470    3.000
 ALQ      HB2    CB     HB1     109.470    3.000
 ALQ      CA     CM     HM3     109.470    3.000
 ALQ      CA     CM     HM2     109.470    3.000
 ALQ      CA     CM     HM1     109.470    3.000
 ALQ      HM3    CM     HM2     109.470    3.000
 ALQ      HM3    CM     HM1     109.470    3.000
 ALQ      HM2    CM     HM1     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
 ALQ      var_1    OXT    C      CA     CM        60.018   20.000   3
 ALQ      var_2    C      CA     CB     HB1      -60.019   20.000   3
 ALQ      var_3    C      CA     CM     HM1      179.965   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
 ALQ      chir_01  CA     CM     CB     C         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
 ALQ      plan-1    C         0.020
 ALQ      plan-1    CA        0.000
 ALQ      plan-1    O         0.000
 ALQ      plan-1    OXT       0.000
# ------------------------------------------------------
