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
BIB      BIB 'BETA-AMINO ISOBUTYRATE              ' non-polymer        15   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BIB
#
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
 BIB           O6     O    OC       -0.500      0.000    0.000    0.000
 BIB           C5     C    C         0.000     -1.037    0.557   -0.424
 BIB           O7     O    OC       -0.500     -0.987    1.280   -1.443
 BIB           C3     C    CH1       0.000     -2.347    0.358    0.295
 BIB           H3     H    H         0.000     -2.153    0.016    1.321
 BIB           C2     C    CH3       0.000     -3.115    1.681    0.334
 BIB           H23    H    H         0.000     -4.036    1.541    0.838
 BIB           H22    H    H         0.000     -2.540    2.409    0.845
 BIB           H21    H    H         0.000     -3.302    2.011   -0.655
 BIB           C4     C    CH2       0.000     -3.179   -0.693   -0.444
 BIB           H41    H    H         0.000     -2.595   -1.609   -0.551
 BIB           H42    H    H         0.000     -3.446   -0.315   -1.433
 BIB           N1     N    NH2       0.000     -4.401   -0.976    0.320
 BIB           HN12   H    H         0.000     -4.544   -1.888    0.737
 BIB           HN11   H    H         0.000     -5.110   -0.260    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
 BIB      O6     n/a    C5     START
 BIB      C5     O6     C3     .
 BIB      O7     C5     .      .
 BIB      C3     C5     C4     .
 BIB      H3     C3     .      .
 BIB      C2     C3     H21    .
 BIB      H23    C2     .      .
 BIB      H22    C2     .      .
 BIB      H21    C2     .      .
 BIB      C4     C3     N1     .
 BIB      H41    C4     .      .
 BIB      H42    C4     .      .
 BIB      N1     C4     HN11   .
 BIB      HN12   N1     .      .
 BIB      HN11   N1     .      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
 BIB      O7     C5        deloc       1.250    0.020
 BIB      C5     O6        deloc       1.250    0.020
 BIB      C3     C5        single      1.500    0.020
 BIB      C2     C3        single      1.524    0.020
 BIB      C4     C3        single      1.524    0.020
 BIB      H3     C3        single      1.099    0.020
 BIB      H21    C2        single      1.059    0.020
 BIB      H22    C2        single      1.059    0.020
 BIB      H23    C2        single      1.059    0.020
 BIB      N1     C4        single      1.450    0.020
 BIB      H41    C4        single      1.092    0.020
 BIB      H42    C4        single      1.092    0.020
 BIB      HN11   N1        single      1.010    0.020
 BIB      HN12   N1        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
 BIB      O6     C5     O7      123.000    3.000
 BIB      O6     C5     C3      118.500    3.000
 BIB      O7     C5     C3      118.500    3.000
 BIB      C5     C3     H3      108.810    3.000
 BIB      C5     C3     C2      109.470    3.000
 BIB      C5     C3     C4      109.470    3.000
 BIB      H3     C3     C2      108.340    3.000
 BIB      H3     C3     C4      108.340    3.000
 BIB      C2     C3     C4      111.000    3.000
 BIB      C3     C2     H23     109.470    3.000
 BIB      C3     C2     H22     109.470    3.000
 BIB      C3     C2     H21     109.470    3.000
 BIB      H23    C2     H22     109.470    3.000
 BIB      H23    C2     H21     109.470    3.000
 BIB      H22    C2     H21     109.470    3.000
 BIB      C3     C4     H41     109.470    3.000
 BIB      C3     C4     H42     109.470    3.000
 BIB      C3     C4     N1      109.470    3.000
 BIB      H41    C4     H42     107.900    3.000
 BIB      H41    C4     N1      109.470    3.000
 BIB      H42    C4     N1      109.470    3.000
 BIB      C4     N1     HN12    120.000    3.000
 BIB      C4     N1     HN11    120.000    3.000
 BIB      HN12   N1     HN11    120.000    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
 BIB      var_1    O6     C5     C3     C4      -100.014   20.000   3
 BIB      var_2    C5     C3     C2     H21       59.983   20.000   3
 BIB      var_3    C5     C3     C4     N1       174.959   20.000   3
 BIB      var_4    C3     C4     N1     HN11      66.243   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
 BIB      chir_01  C3     C5     C2     C4        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
 BIB      plan-1    C5        0.020
 BIB      plan-1    O7        0.020
 BIB      plan-1    O6        0.020
 BIB      plan-1    C3        0.020
 BIB      plan-2    N1        0.020
 BIB      plan-2    C4        0.020
 BIB      plan-2    HN11      0.020
 BIB      plan-2    HN12      0.020
# ------------------------------------------------------
