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
IBU      IBU '2-methylpropyl hydrogen carbonate   ' non-polymer        18   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IBU
#
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
 IBU           OA2    O    O         0.000      0.000    0.000    0.000
 IBU           C      C    C         0.000     -0.624    0.951    0.427
 IBU           O3     O    OH1       0.000      0.026    2.057    0.827
 IBU           H10    H    H         0.000      0.979    1.935    0.711
 IBU           OA1    O    O2        0.000     -1.967    0.893    0.504
 IBU           CB     C    CH2       0.000     -2.601   -0.335    0.060
 IBU           H1B    H    H         0.000     -2.236   -1.171    0.660
 IBU           H2B    H    H         0.000     -2.360   -0.510   -0.991
 IBU           CG     C    CH1       0.000     -4.117   -0.213    0.223
 IBU           HG     H    H         0.000     -4.354    0.052    1.263
 IBU           CD2    C    CH3       0.000     -4.777   -1.549   -0.127
 IBU           H3D2   H    H         0.000     -4.550   -1.804   -1.130
 IBU           H2D2   H    H         0.000     -4.413   -2.304    0.520
 IBU           H1D2   H    H         0.000     -5.827   -1.465   -0.015
 IBU           CD1    C    CH3       0.000     -4.644    0.876   -0.714
 IBU           H3D1   H    H         0.000     -4.415    0.622   -1.717
 IBU           H2D1   H    H         0.000     -5.695    0.961   -0.604
 IBU           H1D1   H    H         0.000     -4.189    1.802   -0.473
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
 IBU      OA2    n/a    C      START
 IBU      C      OA2    OA1    .
 IBU      O3     C      H10    .
 IBU      H10    O3     .      .
 IBU      OA1    C      CB     .
 IBU      CB     OA1    CG     .
 IBU      H1B    CB     .      .
 IBU      H2B    CB     .      .
 IBU      CG     CB     CD1    .
 IBU      HG     CG     .      .
 IBU      CD2    CG     H1D2   .
 IBU      H3D2   CD2    .      .
 IBU      H2D2   CD2    .      .
 IBU      H1D2   CD2    .      .
 IBU      CD1    CG     H1D1   .
 IBU      H3D1   CD1    .      .
 IBU      H2D1   CD1    .      .
 IBU      H1D1   CD1    .      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
 IBU      C      OA2       double      1.220    0.020
 IBU      O3     C         single      1.330    0.020
 IBU      OA1    C         single      1.454    0.020
 IBU      CB     OA1       single      1.426    0.020
 IBU      H2B    CB        single      1.092    0.020
 IBU      H1B    CB        single      1.092    0.020
 IBU      CG     CB        single      1.524    0.020
 IBU      CD1    CG        single      1.524    0.020
 IBU      CD2    CG        single      1.524    0.020
 IBU      H3D1   CD1       single      1.059    0.020
 IBU      H2D1   CD1       single      1.059    0.020
 IBU      H3D2   CD2       single      1.059    0.020
 IBU      HG     CG        single      1.099    0.020
 IBU      H1D1   CD1       single      1.059    0.020
 IBU      H1D2   CD2       single      1.059    0.020
 IBU      H2D2   CD2       single      1.059    0.020
 IBU      H10    O3        single      0.967    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
 IBU      OA2    C      O3      119.000    3.000
 IBU      OA2    C      OA1     119.000    3.000
 IBU      O3     C      OA1     120.000    3.000
 IBU      C      O3     H10     109.470    3.000
 IBU      C      OA1    CB      120.000    3.000
 IBU      OA1    CB     H1B     109.470    3.000
 IBU      OA1    CB     H2B     109.470    3.000
 IBU      OA1    CB     CG      109.470    3.000
 IBU      H1B    CB     H2B     107.900    3.000
 IBU      H1B    CB     CG      109.470    3.000
 IBU      H2B    CB     CG      109.470    3.000
 IBU      CB     CG     HG      108.340    3.000
 IBU      CB     CG     CD2     111.000    3.000
 IBU      CB     CG     CD1     111.000    3.000
 IBU      HG     CG     CD2     108.340    3.000
 IBU      HG     CG     CD1     108.340    3.000
 IBU      CD2    CG     CD1     111.000    3.000
 IBU      CG     CD2    H3D2    109.470    3.000
 IBU      CG     CD2    H2D2    109.470    3.000
 IBU      CG     CD2    H1D2    109.470    3.000
 IBU      H3D2   CD2    H2D2    109.470    3.000
 IBU      H3D2   CD2    H1D2    109.470    3.000
 IBU      H2D2   CD2    H1D2    109.470    3.000
 IBU      CG     CD1    H3D1    109.470    3.000
 IBU      CG     CD1    H2D1    109.470    3.000
 IBU      CG     CD1    H1D1    109.470    3.000
 IBU      H3D1   CD1    H2D1    109.470    3.000
 IBU      H3D1   CD1    H1D1    109.470    3.000
 IBU      H2D1   CD1    H1D1    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
 IBU      var_1    OA2    C      O3     H10        0.019   20.000   1
 IBU      var_2    OA2    C      OA1    CB        -0.053   20.000   1
 IBU      var_3    C      OA1    CB     CG      -179.998   20.000   1
 IBU      var_4    OA1    CB     CG     CD1       65.050   20.000   3
 IBU      var_5    CB     CG     CD2    H1D2     179.985   20.000   3
 IBU      var_6    CB     CG     CD1    H1D1     -60.098   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
 IBU      chir_01  CG     CB     CD1    CD2       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
 IBU      plan-1    C         0.020
 IBU      plan-1    OA2       0.000
 IBU      plan-1    OA1       0.000
 IBU      plan-1    O3        0.000
# ------------------------------------------------------
