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
IBN      IBN '2-METHYLPROPAN-1-AMINE              ' non-polymer        16   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IBN
#
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
 IBN           N      N    NH2       0.000      0.000    0.000    0.000
 IBN           HN1    H    H         0.000      0.042    0.783   -0.642
 IBN           HN2    H    H         0.000      0.843   -0.295    0.480
 IBN           C1     C    CH2       0.000     -1.270   -0.700    0.234
 IBN           H11    H    H         0.000     -1.533   -0.633    1.291
 IBN           H12    H    H         0.000     -1.163   -1.750   -0.047
 IBN           C2     C    CH1       0.000     -2.371   -0.055   -0.610
 IBN           H2     H    H         0.000     -2.064   -0.043   -1.665
 IBN           C3     C    CH3       0.000     -2.606    1.380   -0.131
 IBN           H33    H    H         0.000     -1.711    1.938   -0.231
 IBN           H32    H    H         0.000     -3.367    1.828   -0.715
 IBN           H31    H    H         0.000     -2.902    1.370    0.886
 IBN           C4     C    CH3       0.000     -3.664   -0.860   -0.464
 IBN           H43    H    H         0.000     -3.503   -1.853   -0.796
 IBN           H42    H    H         0.000     -3.961   -0.873    0.553
 IBN           H41    H    H         0.000     -4.427   -0.414   -1.048
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
 IBN      N      n/a    C1     START
 IBN      HN1    N      .      .
 IBN      HN2    N      .      .
 IBN      C1     N      C2     .
 IBN      H11    C1     .      .
 IBN      H12    C1     .      .
 IBN      C2     C1     C4     .
 IBN      H2     C2     .      .
 IBN      C3     C2     H31    .
 IBN      H33    C3     .      .
 IBN      H32    C3     .      .
 IBN      H31    C3     .      .
 IBN      C4     C2     H41    .
 IBN      H43    C4     .      .
 IBN      H42    C4     .      .
 IBN      H41    C4     .      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
 IBN      C4     C2        single      1.524    0.020
 IBN      H41    C4        single      1.059    0.020
 IBN      H42    C4        single      1.059    0.020
 IBN      H43    C4        single      1.059    0.020
 IBN      C3     C2        single      1.524    0.020
 IBN      C2     C1        single      1.524    0.020
 IBN      H2     C2        single      1.099    0.020
 IBN      H31    C3        single      1.059    0.020
 IBN      H32    C3        single      1.059    0.020
 IBN      H33    C3        single      1.059    0.020
 IBN      C1     N         single      1.450    0.020
 IBN      H11    C1        single      1.092    0.020
 IBN      H12    C1        single      1.092    0.020
 IBN      HN1    N         single      1.010    0.020
 IBN      HN2    N         single      1.010    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
 IBN      HN1    N      HN2     120.000    3.000
 IBN      HN1    N      C1      120.000    3.000
 IBN      HN2    N      C1      120.000    3.000
 IBN      N      C1     H11     109.470    3.000
 IBN      N      C1     H12     109.470    3.000
 IBN      N      C1     C2      109.470    3.000
 IBN      H11    C1     H12     107.900    3.000
 IBN      H11    C1     C2      109.470    3.000
 IBN      H12    C1     C2      109.470    3.000
 IBN      C1     C2     H2      108.340    3.000
 IBN      C1     C2     C3      111.000    3.000
 IBN      C1     C2     C4      111.000    3.000
 IBN      H2     C2     C3      108.340    3.000
 IBN      H2     C2     C4      108.340    3.000
 IBN      C3     C2     C4      111.000    3.000
 IBN      C2     C3     H33     109.470    3.000
 IBN      C2     C3     H32     109.470    3.000
 IBN      C2     C3     H31     109.470    3.000
 IBN      H33    C3     H32     109.470    3.000
 IBN      H33    C3     H31     109.470    3.000
 IBN      H32    C3     H31     109.470    3.000
 IBN      C2     C4     H43     109.470    3.000
 IBN      C2     C4     H42     109.470    3.000
 IBN      C2     C4     H41     109.470    3.000
 IBN      H43    C4     H42     109.470    3.000
 IBN      H43    C4     H41     109.470    3.000
 IBN      H42    C4     H41     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
 IBN      var_1    HN2    N      C1     C2       179.977   20.000   1
 IBN      var_2    N      C1     C2     C4       174.948   20.000   3
 IBN      var_3    C1     C2     C3     H31      -60.049   20.000   3
 IBN      var_4    C1     C2     C4     H41     -179.999   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
 IBN      chir_01  C2     C4     C3     C1        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
 IBN      plan-1    N         0.020
 IBN      plan-1    C1        0.000
 IBN      plan-1    HN1       0.000
 IBN      plan-1    HN2       0.000
# ------------------------------------------------------
