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
DXX      DXX 'METHYLMALONIC ACID                  ' non-polymer        12   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DXX
#
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
 DXX           O2     O    OC       -0.500      0.000    0.000    0.000
 DXX           C      C    C         0.000     -1.246   -0.034   -0.111
 DXX           O      O    OC       -0.500     -1.953   -0.332    0.877
 DXX           CA     C    CH1       0.000     -1.894    0.284   -1.433
 DXX           HA     H    H         0.000     -1.629    1.307   -1.734
 DXX           CB     C    CH3       0.000     -1.402   -0.703   -2.492
 DXX           HB3    H    H         0.000     -1.857   -0.481   -3.423
 DXX           HB2    H    H         0.000     -0.350   -0.625   -2.588
 DXX           HB1    H    H         0.000     -1.657   -1.690   -2.203
 DXX           C1     C    C         0.000     -3.390    0.171   -1.299
 DXX           O1     O    OC       -0.500     -4.126    0.395   -2.285
 DXX           OXT    O    OC       -0.500     -3.897   -0.145   -0.200
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
 DXX      O2     n/a    C      START
 DXX      C      O2     CA     .
 DXX      O      C      .      .
 DXX      CA     C      C1     .
 DXX      HA     CA     .      .
 DXX      CB     CA     HB1    .
 DXX      HB3    CB     .      .
 DXX      HB2    CB     .      .
 DXX      HB1    CB     .      .
 DXX      C1     CA     OXT    .
 DXX      O1     C1     .      .
 DXX      OXT    C1     .      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
 DXX      O1     C1        deloc       1.250    0.020
 DXX      OXT    C1        deloc       1.250    0.020
 DXX      C1     CA        single      1.500    0.020
 DXX      CB     CA        single      1.524    0.020
 DXX      CA     C         single      1.500    0.020
 DXX      HA     CA        single      1.099    0.020
 DXX      HB1    CB        single      1.059    0.020
 DXX      HB2    CB        single      1.059    0.020
 DXX      HB3    CB        single      1.059    0.020
 DXX      O      C         deloc       1.250    0.020
 DXX      C      O2        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
 DXX      O2     C      O       123.000    3.000
 DXX      O2     C      CA      118.500    3.000
 DXX      O      C      CA      118.500    3.000
 DXX      C      CA     HA      108.810    3.000
 DXX      C      CA     CB      109.470    3.000
 DXX      C      CA     C1      111.000    3.000
 DXX      HA     CA     CB      108.340    3.000
 DXX      HA     CA     C1      108.810    3.000
 DXX      CB     CA     C1      109.470    3.000
 DXX      CA     CB     HB3     109.470    3.000
 DXX      CA     CB     HB2     109.470    3.000
 DXX      CA     CB     HB1     109.470    3.000
 DXX      HB3    CB     HB2     109.470    3.000
 DXX      HB3    CB     HB1     109.470    3.000
 DXX      HB2    CB     HB1     109.470    3.000
 DXX      CA     C1     O1      118.500    3.000
 DXX      CA     C1     OXT     118.500    3.000
 DXX      O1     C1     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
 DXX      var_1    O2     C      CA     C1       179.976   20.000   3
 DXX      var_2    C      CA     CB     HB1       60.000   20.000   3
 DXX      var_3    C      CA     C1     OXT        0.112   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
 DXX      chir_01  CA     C1     CB     C         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
 DXX      plan-1    C1        0.020
 DXX      plan-1    O1        0.020
 DXX      plan-1    OXT       0.020
 DXX      plan-1    CA        0.020
 DXX      plan-2    C         0.020
 DXX      plan-2    CA        0.020
 DXX      plan-2    O         0.020
 DXX      plan-2    O2        0.020
# ------------------------------------------------------
