#
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
ABA      ABA 'ALPHA-AMINOBUTYRIC ACID             ' L-peptide          13   6 .
#
data_comp_ABA
#
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
 ABA           N      N    NH1      -0.204
 ABA           HN1    H    HNH1      0.204
 ABA           CA     C    CH1       0.058
 ABA           HA     H    HCH1      0.046
 ABA           CB     C    CH2      -0.045
 ABA           HB1    H    HCH2      0.041
 ABA           HB2    H    HCH2      0.041
 ABA           CG     C    CH3      -0.114
 ABA           HG1    H    HCH3      0.038
 ABA           HG2    H    HCH3      0.038
 ABA           HG3    H    HCH3      0.038
 ABA           C      C    C         0.318
 ABA           O      O    O        -0.422
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
 ABA      N      n/a    CA     START
 ABA      HN1    N      .      .
 ABA      CA     N      C      .
 ABA      HA     CA     .      .
 ABA      CB     CA     CG     .
 ABA      HB1    CB     .      .
 ABA      HB2    CB     .      .
 ABA      CG     CB     HG3    .
 ABA      HG1    CG     .      .
 ABA      HG2    CG     .      .
 ABA      HG3    CG     .      .
 ABA      C      CA     .      END
 ABA      O      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
 ABA      N      HN1       coval       0.860    0.020
 ABA      N      CA        coval       1.458    0.019
 ABA      CA     HA        coval       0.980    0.020
 ABA      CA     CB        coval       1.530    0.020
 ABA      CB     HB1       coval       0.970    0.020
 ABA      CB     HB2       coval       0.970    0.020
 ABA      CB     CG        coval       1.520    0.025
 ABA      CG     HG1       coval       0.960    0.020
 ABA      CG     HG2       coval       0.960    0.020
 ABA      CG     HG3       coval       0.960    0.020
 ABA      CA     C         coval       1.525    0.021
 ABA      C      O         coval       1.231    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
 ABA      HN1    N      CA      114.000    3.000
 ABA      HA     CA     CB      109.000    3.000
 ABA      CB     CA     C       110.100    1.900
 ABA      HA     CA     C       109.000    3.000
 ABA      N      CA     HA      110.000    3.000
 ABA      N      CA     CB      110.500    1.700
 ABA      HB1    CB     HB2     110.000    3.000
 ABA      HB2    CB     CG      108.000    3.000
 ABA      HB1    CB     CG      108.000    3.000
 ABA      CA     CB     HB1     109.000    3.000
 ABA      CA     CB     HB2     109.000    3.000
 ABA      CA     CB     CG      112.600    1.000
 ABA      CB     CG     HG1     109.000    1.000
 ABA      CB     CG     HG2     109.000    1.000
 ABA      CB     CG     HG3     109.000    1.500
 ABA      HG1    CG     HG2     110.000    3.000
 ABA      HG1    CG     HG3     110.000    3.000
 ABA      HG2    CG     HG3     110.000    3.000
 ABA      N      CA     C       112.200    2.800
 ABA      CA     C      O       120.800    1.700
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
 ABA      chi1     N      CA     CB     CG       180.000   15.000   3
 ABA      hh1      CA     CB     CG     HG3       60.000   30.000   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
 ABA      chir_01  CA     N      CB     C         negativ