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
CAB      CAB '4,4-dihydroxy-5-oxo-L-norvaline     ' peptide            19  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAB
#
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
 CAB           N      N    NH2       0.000      0.000    0.000    0.000
 CAB           HN1    H    H         0.000      0.913    0.013    0.440
 CAB           HN2    H    H         0.000     -0.323   -0.849   -0.449
 CAB           CA     C    CH1       0.000     -0.847    1.201    0.014
 CAB           H4     H    H         0.000     -0.982    1.565   -1.014
 CAB           C3     C    CH2       0.000     -2.211    0.856    0.616
 CAB           H3     H    H         0.000     -2.804    1.767    0.718
 CAB           H3A    H    H         0.000     -2.069    0.403    1.599
 CAB           C2     C    CT        0.000     -2.940   -0.129   -0.301
 CAB           O5     O    OH1       0.000     -2.998    0.408   -1.624
 CAB           H9     H    H         0.000     -3.475    1.248   -1.610
 CAB           O4     O    OH1       0.000     -2.234   -1.372   -0.322
 CAB           H8     H    H         0.000     -2.194   -1.735    0.573
 CAB           C1     C    C1        0.000     -4.338   -0.354    0.213
 CAB           H1     H    H         0.000     -5.020    0.476    0.299
 CAB           O1     O    O         0.000     -4.694   -1.463    0.528
 CAB           C      C    C         0.000     -0.187    2.272    0.844
 CAB           O      O    OC       -0.500      0.692    1.964    1.678
 CAB           OXT    O    OC       -0.500     -0.520    3.469    0.699
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
 CAB      N      n/a    CA     START
 CAB      HN1    N      .      .
 CAB      HN2    N      .      .
 CAB      CA     N      C      .
 CAB      H4     CA     .      .
 CAB      C3     CA     C2     .
 CAB      H3     C3     .      .
 CAB      H3A    C3     .      .
 CAB      C2     C3     C1     .
 CAB      O5     C2     H9     .
 CAB      H9     O5     .      .
 CAB      O4     C2     H8     .
 CAB      H8     O4     .      .
 CAB      C1     C2     O1     .
 CAB      H1     C1     .      .
 CAB      O1     C1     .      .
 CAB      C      CA     .      END
 CAB      O      C      .      .
 CAB      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
 CAB      O1     C1        double      1.220    0.020
 CAB      H1     C1        single      1.077    0.020
 CAB      C1     C2        single      1.510    0.020
 CAB      O4     C2        single      1.432    0.020
 CAB      O5     C2        single      1.432    0.020
 CAB      C2     C3        single      1.524    0.020
 CAB      H3     C3        single      1.092    0.020
 CAB      H3A    C3        single      1.092    0.020
 CAB      C3     CA        single      1.524    0.020
 CAB      H4     CA        single      1.099    0.020
 CAB      CA     N         single      1.450    0.020
 CAB      O      C         deloc       1.250    0.020
 CAB      C      CA        single      1.500    0.020
 CAB      OXT    C         deloc       1.250    0.020
 CAB      H8     O4        single      0.967    0.020
 CAB      H9     O5        single      0.967    0.020
 CAB      HN1    N         single      1.010    0.020
 CAB      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
 CAB      HN1    N      HN2     120.000    3.000
 CAB      HN1    N      CA      120.000    3.000
 CAB      HN2    N      CA      120.000    3.000
 CAB      N      CA     H4      109.470    3.000
 CAB      N      CA     C3      109.470    3.000
 CAB      N      CA     C       109.470    3.000
 CAB      H4     CA     C3      108.340    3.000
 CAB      H4     CA     C       108.810    3.000
 CAB      C3     CA     C       109.470    3.000
 CAB      CA     C3     H3      109.470    3.000
 CAB      CA     C3     H3A     109.470    3.000
 CAB      CA     C3     C2      111.000    3.000
 CAB      H3     C3     H3A     107.900    3.000
 CAB      H3     C3     C2      109.470    3.000
 CAB      H3A    C3     C2      109.470    3.000
 CAB      C3     C2     O5      109.470    3.000
 CAB      C3     C2     O4      109.470    3.000
 CAB      C3     C2     C1      109.470    3.000
 CAB      O5     C2     O4      109.470    3.000
 CAB      O5     C2     C1      109.470    3.000
 CAB      O4     C2     C1      109.470    3.000
 CAB      C2     O5     H9      109.470    3.000
 CAB      C2     O4     H8      109.470    3.000
 CAB      C2     C1     H1      120.000    3.000
 CAB      C2     C1     O1      120.500    3.000
 CAB      H1     C1     O1      123.000    3.000
 CAB      CA     C      O       118.500    3.000
 CAB      CA     C      OXT     118.500    3.000
 CAB      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
 CAB      var_1    HN2    N      CA     C        175.000   20.000   1
 CAB      var_2    N      CA     C3     C2       -65.538   20.000   3
 CAB      var_3    CA     C3     C2     C1      -173.945   20.000   1
 CAB      var_4    C3     C2     O5     H9       -60.089   20.000   1
 CAB      var_5    C3     C2     O4     H8        60.063   20.000   1
 CAB      var_6    C3     C2     C1     O1      -120.024   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
 CAB      chir_01  C2     C1     C3     O4        negativ
 CAB      chir_02  CA     C3     N      C         positiv
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
 CAB      plan-1    C1        0.020
 CAB      plan-1    O1        0.020
 CAB      plan-1    C2        0.020
 CAB      plan-1    H1        0.020
 CAB      plan-2    N         0.020
 CAB      plan-2    CA        0.020
 CAB      plan-2    HN1       0.020
 CAB      plan-2    HN2       0.020
 CAB      plan-3    C         0.020
 CAB      plan-3    CA        0.020
 CAB      plan-3    O         0.020
 CAB      plan-3    OXT       0.020
# ------------------------------------------------------
