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
DBU      DBU '(2E)-2-AMINOBUT-2-ENOIC ACID        ' non-polymer        13   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBU
#
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
 DBU           OXT    O    OC       -0.500      0.000    0.000    0.000
 DBU           C      C    C         0.000     -0.695   -0.830    0.626
 DBU           O      O    OC       -0.500     -0.209   -1.763    1.303
 DBU           CA     C    C         0.000     -2.151   -0.546    0.447
 DBU           N      N    NH2       0.000     -2.492    0.521   -0.332
 DBU           H2     H    H         0.000     -3.468    0.758   -0.486
 DBU           H1     H    H         0.000     -1.774    1.093   -0.768
 DBU           CB     C    C1        0.000     -2.991   -1.383    1.082
 DBU           HB1    H    H         0.000     -2.546   -2.177    1.658
 DBU           CG     C    CH3       0.000     -4.486   -1.316    1.064
 DBU           HG3    H    H         0.000     -4.872   -2.217    0.666
 DBU           HG2    H    H         0.000     -4.842   -1.182    2.051
 DBU           HG1    H    H         0.000     -4.793   -0.502    0.462
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
 DBU      OXT    n/a    C      START
 DBU      C      OXT    CA     .
 DBU      O      C      .      .
 DBU      CA     C      CB     .
 DBU      N      CA     H1     .
 DBU      H2     N      .      .
 DBU      H1     N      .      .
 DBU      CB     CA     CG     .
 DBU      HB1    CB     .      .
 DBU      CG     CB     HG1    .
 DBU      HG3    CG     .      .
 DBU      HG2    CG     .      .
 DBU      HG1    CG     .      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
 DBU      N      CA        single      1.332    0.020
 DBU      H1     N         single      1.010    0.020
 DBU      H2     N         single      1.010    0.020
 DBU      CB     CA        double      1.340    0.020
 DBU      CA     C         single      1.460    0.020
 DBU      CG     CB        single      1.510    0.020
 DBU      HB1    CB        single      1.077    0.020
 DBU      HG1    CG        single      1.059    0.020
 DBU      HG2    CG        single      1.059    0.020
 DBU      HG3    CG        single      1.059    0.020
 DBU      O      C         deloc       1.250    0.020
 DBU      C      OXT       deloc       1.250    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
 DBU      OXT    C      O       123.000    3.000
 DBU      OXT    C      CA      120.000    3.000
 DBU      O      C      CA      120.000    3.000
 DBU      C      CA     N       120.000    3.000
 DBU      C      CA     CB      120.000    3.000
 DBU      N      CA     CB      120.000    3.000
 DBU      CA     N      H2      120.000    3.000
 DBU      CA     N      H1      120.000    3.000
 DBU      H2     N      H1      120.000    3.000
 DBU      CA     CB     HB1     120.000    3.000
 DBU      CA     CB     CG      120.500    3.000
 DBU      HB1    CB     CG      120.000    3.000
 DBU      CB     CG     HG3     109.470    3.000
 DBU      CB     CG     HG2     109.470    3.000
 DBU      CB     CG     HG1     109.470    3.000
 DBU      HG3    CG     HG2     109.470    3.000
 DBU      HG3    CG     HG1     109.470    3.000
 DBU      HG2    CG     HG1     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
 DBU      var_1    OXT    C      CA     CB      -179.981   20.000   1
 DBU      CONST_1  C      CA     N      H1         0.000    0.000   0
 DBU      CONST_2  C      CA     CB     CG       179.980    0.000   0
 DBU      var_2    CA     CB     CG     HG1        0.351   20.000   1
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
 DBU      plan-1    N         0.020
 DBU      plan-1    CA        0.020
 DBU      plan-1    H1        0.020
 DBU      plan-1    H2        0.020
 DBU      plan-2    CA        0.020
 DBU      plan-2    N         0.020
 DBU      plan-2    CB        0.020
 DBU      plan-2    C         0.020
 DBU      plan-2    CG        0.020
 DBU      plan-2    HB1       0.020
 DBU      plan-2    H2        0.020
 DBU      plan-2    H1        0.020
 DBU      plan-3    C         0.020
 DBU      plan-3    CA        0.020
 DBU      plan-3    O         0.020
 DBU      plan-3    OXT       0.020
# ------------------------------------------------------
