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
IBO      IBO '2-METHYLPROPANAMIDE                 ' non-polymer        15   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IBO
#
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
 IBO           O2     O    O         0.000      0.000    0.000    0.000
 IBO           C      C    C         0.000     -1.057    0.620    0.085
 IBO           NA     N    NH2       0.000     -1.647    0.947    1.288
 IBO           HAN2   H    H         0.000     -1.216    0.679    2.171
 IBO           HAN1   H    H         0.000     -2.525    1.463    1.316
 IBO           CA     C    CH1       0.000     -1.851    1.103   -1.124
 IBO           HA     H    H         0.000     -2.394    2.015   -0.839
 IBO           CB1    C    CH3       0.000     -0.923    1.440   -2.289
 IBO           HB13   H    H         0.000     -0.414    0.565   -2.601
 IBO           HB12   H    H         0.000     -1.494    1.822   -3.096
 IBO           HB11   H    H         0.000     -0.218    2.167   -1.981
 IBO           CB2    C    CH3       0.000     -2.872    0.047   -1.542
 IBO           HB23   H    H         0.000     -2.370   -0.854   -1.785
 IBO           HB22   H    H         0.000     -3.546   -0.129   -0.744
 IBO           HB21   H    H         0.000     -3.409    0.390   -2.388
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
 IBO      O2     n/a    C      START
 IBO      C      O2     CA     .
 IBO      NA     C      HAN1   .
 IBO      HAN2   NA     .      .
 IBO      HAN1   NA     .      .
 IBO      CA     C      CB2    .
 IBO      HA     CA     .      .
 IBO      CB1    CA     HB11   .
 IBO      HB13   CB1    .      .
 IBO      HB12   CB1    .      .
 IBO      HB11   CB1    .      .
 IBO      CB2    CA     HB21   .
 IBO      HB23   CB2    .      .
 IBO      HB22   CB2    .      .
 IBO      HB21   CB2    .      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
 IBO      CA     C         single      1.500    0.020
 IBO      C      O2        double      1.220    0.020
 IBO      NA     C         single      1.332    0.020
 IBO      CB1    CA        single      1.524    0.020
 IBO      CB2    CA        single      1.524    0.020
 IBO      HAN1   NA        single      1.010    0.020
 IBO      HAN2   NA        single      1.010    0.020
 IBO      HA     CA        single      1.099    0.020
 IBO      HB21   CB2       single      1.059    0.020
 IBO      HB22   CB2       single      1.059    0.020
 IBO      HB23   CB2       single      1.059    0.020
 IBO      HB11   CB1       single      1.059    0.020
 IBO      HB12   CB1       single      1.059    0.020
 IBO      HB13   CB1       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
 IBO      O2     C      NA      123.000    3.000
 IBO      O2     C      CA      120.500    3.000
 IBO      NA     C      CA      120.000    3.000
 IBO      C      NA     HAN2    120.000    3.000
 IBO      C      NA     HAN1    120.000    3.000
 IBO      HAN2   NA     HAN1    120.000    3.000
 IBO      C      CA     HA      108.810    3.000
 IBO      C      CA     CB1     109.470    3.000
 IBO      C      CA     CB2     109.470    3.000
 IBO      HA     CA     CB1     108.340    3.000
 IBO      HA     CA     CB2     108.340    3.000
 IBO      CB1    CA     CB2     111.000    3.000
 IBO      CA     CB1    HB13    109.470    3.000
 IBO      CA     CB1    HB12    109.470    3.000
 IBO      CA     CB1    HB11    109.470    3.000
 IBO      HB13   CB1    HB12    109.470    3.000
 IBO      HB13   CB1    HB11    109.470    3.000
 IBO      HB12   CB1    HB11    109.470    3.000
 IBO      CA     CB2    HB23    109.470    3.000
 IBO      CA     CB2    HB22    109.470    3.000
 IBO      CA     CB2    HB21    109.470    3.000
 IBO      HB23   CB2    HB22    109.470    3.000
 IBO      HB23   CB2    HB21    109.470    3.000
 IBO      HB22   CB2    HB21    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
 IBO      CONST_1  O2     C      NA     HAN1     180.000    0.000   0
 IBO      var_1    O2     C      CA     CB2       91.165   20.000   3
 IBO      var_2    C      CA     CB1    HB11     -56.939   20.000   3
 IBO      var_3    C      CA     CB2    HB21    -179.421   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
 IBO      chir_01  CA     C      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
 IBO      plan-1    C         0.020
 IBO      plan-1    CA        0.020
 IBO      plan-1    NA        0.020
 IBO      plan-1    O2        0.020
 IBO      plan-1    HAN2      0.020
 IBO      plan-1    HAN1      0.020
 IBO      plan-2    NA        0.020
 IBO      plan-2    C         0.020
 IBO      plan-2    HAN1      0.020
 IBO      plan-2    HAN2      0.020
# ------------------------------------------------------
