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
AIB      AIB 'ALPHA-AMINOISOBUTYRIC ACID          ' peptide            15   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AIB
#
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
 AIB           N      N    NH2       0.000      0.000    0.000    0.000
 AIB           HN1    H    H         0.000     -0.186    0.682    0.723
 AIB           HN2    H    H         0.000      0.849   -0.549    0.034
 AIB           CA     C    CT        0.000     -0.959   -0.193   -1.095
 AIB           CB2    C    CH3       0.000     -1.362   -1.666   -1.167
 AIB           HB23   H    H         0.000     -0.502   -2.260   -1.344
 AIB           HB22   H    H         0.000     -1.808   -1.957   -0.251
 AIB           HB21   H    H         0.000     -2.054   -1.806   -1.956
 AIB           CB1    C    CH3       0.000     -0.313    0.225   -2.417
 AIB           HB13   H    H         0.000     -1.005    0.087   -3.209
 AIB           HB12   H    H         0.000     -0.033    1.245   -2.368
 AIB           HB11   H    H         0.000      0.547   -0.368   -2.594
 AIB           C      C    C         0.000     -2.182    0.651   -0.844
 AIB           O      O    OC       -0.500     -2.843    1.094   -1.809
 AIB           OXT    O    OC       -0.500     -2.537    0.907    0.327
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
 AIB      N      n/a    CA     START
 AIB      HN1    N      .      .
 AIB      HN2    N      .      .
 AIB      CA     N      C      .
 AIB      CB2    CA     HB21   .
 AIB      HB23   CB2    .      .
 AIB      HB22   CB2    .      .
 AIB      HB21   CB2    .      .
 AIB      CB1    CA     HB11   .
 AIB      HB13   CB1    .      .
 AIB      HB12   CB1    .      .
 AIB      HB11   CB1    .      .
 AIB      C      CA     .      END
 AIB      O      C      .      .
 AIB      OXT    C      .      .
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
 AIB      CA     N         single      1.462    0.020
 AIB      C      CA        single      1.507    0.020
 AIB      CB1    CA        single      1.524    0.020
 AIB      CB2    CA        single      1.524    0.020
 AIB      O      C         deloc       1.250    0.020
 AIB      OXT    C         deloc       1.250    0.020
 AIB      HB11   CB1       single      1.059    0.020
 AIB      HB12   CB1       single      1.059    0.020
 AIB      HB13   CB1       single      1.059    0.020
 AIB      HB21   CB2       single      1.059    0.020
 AIB      HB22   CB2       single      1.059    0.020
 AIB      HB23   CB2       single      1.059    0.020
 AIB      HN1    N         single      1.010    0.020
 AIB      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
 AIB      HN1    N      HN2     120.000    3.000
 AIB      HN1    N      CA      120.000    3.000
 AIB      HN2    N      CA      120.000    3.000
 AIB      N      CA     CB2     109.500    3.000
 AIB      N      CA     CB1     109.500    3.000
 AIB      N      CA     C       109.500    3.000
 AIB      CB2    CA     CB1     111.000    3.000
 AIB      CB2    CA     C       109.470    3.000
 AIB      CB1    CA     C       109.470    3.000
 AIB      CA     CB2    HB23    109.470    3.000
 AIB      CA     CB2    HB22    109.470    3.000
 AIB      CA     CB2    HB21    109.470    3.000
 AIB      HB23   CB2    HB22    109.470    3.000
 AIB      HB23   CB2    HB21    109.470    3.000
 AIB      HB22   CB2    HB21    109.470    3.000
 AIB      CA     CB1    HB13    109.470    3.000
 AIB      CA     CB1    HB12    109.470    3.000
 AIB      CA     CB1    HB11    109.470    3.000
 AIB      HB13   CB1    HB12    109.470    3.000
 AIB      HB13   CB1    HB11    109.470    3.000
 AIB      HB12   CB1    HB11    109.470    3.000
 AIB      CA     C      O       118.500    3.000
 AIB      CA     C      OXT     118.500    3.000
 AIB      O      C      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
 AIB      var_1    HN2    N      CA     C        175.000   20.000   1
 AIB      var_2    N      CA     CB2    HB21     179.968   20.000   1
 AIB      var_3    N      CA     CB1    HB11      60.068   20.000   1
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
 AIB      chir_01  CA     N      C      CB1       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
 AIB      plan-1    N         0.020
 AIB      plan-1    CA        0.020
 AIB      plan-1    HN1       0.020
 AIB      plan-1    HN2       0.020
 AIB      plan-2    C         0.020
 AIB      plan-2    CA        0.020
 AIB      plan-2    O         0.020
 AIB      plan-2    OXT       0.020
# ------------------------------------------------------
