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
CCM      CCM '1-METHYL-1-CARBOXY-CYCLOPENTANE     ' non-polymer        20   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCM
#
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
 CCM           OXT    O    OC       -0.500      0.000    0.000    0.000
 CCM           C      C    C         0.000     -1.230    0.162    0.164
 CCM           O      O    OC       -0.500     -1.722    0.089    1.312
 CCM           CA     C    CT        0.000     -2.117    0.444   -1.020
 CCM           CH2    C    CH3       0.000     -1.663    1.724   -1.722
 CCM           HH23   H    H         0.000     -0.656    1.618   -2.034
 CCM           HH22   H    H         0.000     -2.276    1.902   -2.567
 CCM           HH21   H    H         0.000     -1.739    2.541   -1.052
 CCM           CB2    C    CH2       0.000     -2.078   -0.738   -2.004
 CCM           HB21   H    H         0.000     -1.420   -1.529   -1.636
 CCM           HB22   H    H         0.000     -1.738   -0.413   -2.989
 CCM           CG2    C    CH2       0.000     -3.521   -1.274   -2.106
 CCM           HG21   H    H         0.000     -3.699   -2.105   -1.421
 CCM           HG22   H    H         0.000     -3.772   -1.583   -3.124
 CCM           CG1    C    CH2       0.000     -4.403   -0.069   -1.699
 CCM           HG11   H    H         0.000     -5.380   -0.372   -1.317
 CCM           HG12   H    H         0.000     -4.537    0.648   -2.511
 CCM           CB1    C    CH2       0.000     -3.582    0.585   -0.560
 CCM           HB12   H    H         0.000     -3.717    0.067    0.392
 CCM           HB11   H    H         0.000     -3.825    1.642   -0.435
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
 CCM      OXT    n/a    C      START
 CCM      C      OXT    CA     .
 CCM      O      C      .      .
 CCM      CA     C      CB2    .
 CCM      CH2    CA     HH21   .
 CCM      HH23   CH2    .      .
 CCM      HH22   CH2    .      .
 CCM      HH21   CH2    .      .
 CCM      CB2    CA     CG2    .
 CCM      HB21   CB2    .      .
 CCM      HB22   CB2    .      .
 CCM      CG2    CB2    CG1    .
 CCM      HG21   CG2    .      .
 CCM      HG22   CG2    .      .
 CCM      CG1    CG2    CB1    .
 CCM      HG11   CG1    .      .
 CCM      HG12   CG1    .      .
 CCM      CB1    CG1    HB11   .
 CCM      HB12   CB1    .      .
 CCM      HB11   CB1    .      END
 CCM      CA     CB1    .    ADD
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
 CCM      CH2    CA        single      1.524    0.020
 CCM      HH21   CH2       single      1.059    0.020
 CCM      HH22   CH2       single      1.059    0.020
 CCM      HH23   CH2       single      1.059    0.020
 CCM      CA     CB1       single      1.524    0.020
 CCM      CB2    CA        single      1.524    0.020
 CCM      CA     C         single      1.507    0.020
 CCM      CB1    CG1       single      1.524    0.020
 CCM      HB11   CB1       single      1.092    0.020
 CCM      HB12   CB1       single      1.092    0.020
 CCM      CG2    CB2       single      1.524    0.020
 CCM      HB21   CB2       single      1.092    0.020
 CCM      HB22   CB2       single      1.092    0.020
 CCM      CG1    CG2       single      1.524    0.020
 CCM      HG11   CG1       single      1.092    0.020
 CCM      HG12   CG1       single      1.092    0.020
 CCM      HG21   CG2       single      1.092    0.020
 CCM      HG22   CG2       single      1.092    0.020
 CCM      O      C         deloc       1.250    0.020
 CCM      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
 CCM      OXT    C      O       123.000    3.000
 CCM      OXT    C      CA      118.500    3.000
 CCM      O      C      CA      118.500    3.000
 CCM      C      CA     CH2     109.470    3.000
 CCM      C      CA     CB2     109.470    3.000
 CCM      C      CA     CB1     109.470    3.000
 CCM      CH2    CA     CB2     111.000    3.000
 CCM      CH2    CA     CB1     111.000    3.000
 CCM      CB2    CA     CB1     111.000    3.000
 CCM      CA     CH2    HH23    109.470    3.000
 CCM      CA     CH2    HH22    109.470    3.000
 CCM      CA     CH2    HH21    109.470    3.000
 CCM      HH23   CH2    HH22    109.470    3.000
 CCM      HH23   CH2    HH21    109.470    3.000
 CCM      HH22   CH2    HH21    109.470    3.000
 CCM      CA     CB2    HB21    109.470    3.000
 CCM      CA     CB2    HB22    109.470    3.000
 CCM      CA     CB2    CG2     111.000    3.000
 CCM      HB21   CB2    HB22    107.900    3.000
 CCM      HB21   CB2    CG2     109.470    3.000
 CCM      HB22   CB2    CG2     109.470    3.000
 CCM      CB2    CG2    HG21    109.470    3.000
 CCM      CB2    CG2    HG22    109.470    3.000
 CCM      CB2    CG2    CG1     111.000    3.000
 CCM      HG21   CG2    HG22    107.900    3.000
 CCM      HG21   CG2    CG1     109.470    3.000
 CCM      HG22   CG2    CG1     109.470    3.000
 CCM      CG2    CG1    HG11    109.470    3.000
 CCM      CG2    CG1    HG12    109.470    3.000
 CCM      CG2    CG1    CB1     111.000    3.000
 CCM      HG11   CG1    HG12    107.900    3.000
 CCM      HG11   CG1    CB1     109.470    3.000
 CCM      HG12   CG1    CB1     109.470    3.000
 CCM      CG1    CB1    HB12    109.470    3.000
 CCM      CG1    CB1    HB11    109.470    3.000
 CCM      CG1    CB1    CA      111.000    3.000
 CCM      HB12   CB1    HB11    107.900    3.000
 CCM      HB12   CB1    CA      109.470    3.000
 CCM      HB11   CB1    CA      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
 CCM      var_1    OXT    C      CA     CB2       62.077   20.000   1
 CCM      var_2    C      CA     CB1    CG1     -150.000   20.000   1
 CCM      var_3    C      CA     CH2    HH21     -61.376   20.000   1
 CCM      var_4    C      CA     CB2    CG2      120.000   20.000   1
 CCM      var_5    CA     CB2    CG2    CG1       30.000   20.000   3
 CCM      var_6    CB2    CG2    CG1    CB1      -30.000   20.000   3
 CCM      var_7    CG2    CG1    CB1    CA        30.000   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
 CCM      chir_01  CA     CH2    CB1    CB2       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
 CCM      plan-1    C         0.020
 CCM      plan-1    CA        0.000
 CCM      plan-1    O         0.000
 CCM      plan-1    OXT       0.000
# ------------------------------------------------------
