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
B3D      B3D '3-AMINOPENTANEDIOIC ACID            ' non-polymer        17  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_B3D
#
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
 B3D           OXT    O    OC       -0.500      0.000    0.000    0.000
 B3D           C      C    C         0.000     -1.221    0.254   -0.099
 B3D           O      O    OC       -0.500     -1.597    1.411   -0.387
 B3D           CA     C    CH2       0.000     -2.238   -0.835    0.127
 B3D           HA1    H    H         0.000     -2.130   -1.228    1.141
 B3D           HA2    H    H         0.000     -2.075   -1.640   -0.592
 B3D           CB     C    CH1       0.000     -3.646   -0.264   -0.054
 B3D           HB     H    H         0.000     -3.724    0.210   -1.042
 B3D           N      N    NH2       0.000     -3.906    0.735    0.991
 B3D           H2     H    H         0.000     -3.222    0.904    1.719
 B3D           H      H    H         0.000     -4.772    1.262    0.990
 B3D           CG     C    CH2       0.000     -4.672   -1.393    0.052
 B3D           HG3    H    H         0.000     -4.654   -1.807    1.063
 B3D           HG2    H    H         0.000     -4.424   -2.178   -0.665
 B3D           CD     C    C         0.000     -6.047   -0.853   -0.247
 B3D           OE1    O    OC       -0.500     -7.039   -1.614   -0.215
 B3D           OE2    O    OC       -0.500     -6.196    0.357   -0.528
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
 B3D      OXT    n/a    C      START
 B3D      C      OXT    CA     .
 B3D      O      C      .      .
 B3D      CA     C      CB     .
 B3D      HA1    CA     .      .
 B3D      HA2    CA     .      .
 B3D      CB     CA     CG     .
 B3D      HB     CB     .      .
 B3D      N      CB     H      .
 B3D      H2     N      .      .
 B3D      H      N      .      .
 B3D      CG     CB     CD     .
 B3D      HG3    CG     .      .
 B3D      HG2    CG     .      .
 B3D      CD     CG     OE2    .
 B3D      OE1    CD     .      .
 B3D      OE2    CD     .      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
 B3D      OE1    CD        deloc       1.250    0.020
 B3D      OE2    CD        deloc       1.250    0.020
 B3D      CD     CG        single      1.510    0.020
 B3D      CG     CB        single      1.524    0.020
 B3D      HG3    CG        single      1.092    0.020
 B3D      HG2    CG        single      1.092    0.020
 B3D      N      CB        single      1.450    0.020
 B3D      CB     CA        single      1.524    0.020
 B3D      HB     CB        single      1.099    0.020
 B3D      H      N         single      1.010    0.020
 B3D      H2     N         single      1.010    0.020
 B3D      CA     C         single      1.510    0.020
 B3D      HA1    CA        single      1.092    0.020
 B3D      HA2    CA        single      1.092    0.020
 B3D      C      OXT       deloc       1.250    0.020
 B3D      O      C         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
 B3D      OXT    C      O       123.000    3.000
 B3D      OXT    C      CA      118.500    3.000
 B3D      O      C      CA      118.500    3.000
 B3D      C      CA     HA1     109.470    3.000
 B3D      C      CA     HA2     109.470    3.000
 B3D      C      CA     CB      109.470    3.000
 B3D      HA1    CA     HA2     107.900    3.000
 B3D      HA1    CA     CB      109.470    3.000
 B3D      HA2    CA     CB      109.470    3.000
 B3D      CA     CB     HB      108.340    3.000
 B3D      CA     CB     N       109.470    3.000
 B3D      CA     CB     CG      109.470    3.000
 B3D      HB     CB     N       109.470    3.000
 B3D      HB     CB     CG      108.340    3.000
 B3D      N      CB     CG      109.470    3.000
 B3D      CB     N      H2      120.000    3.000
 B3D      CB     N      H       120.000    3.000
 B3D      H2     N      H       120.000    3.000
 B3D      CB     CG     HG3     109.470    3.000
 B3D      CB     CG     HG2     109.470    3.000
 B3D      CB     CG     CD      109.470    3.000
 B3D      HG3    CG     HG2     107.900    3.000
 B3D      HG3    CG     CD      109.470    3.000
 B3D      HG2    CG     CD      109.470    3.000
 B3D      CG     CD     OE1     118.500    3.000
 B3D      CG     CD     OE2     118.500    3.000
 B3D      OE1    CD     OE2     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
 B3D      var_1    OXT    C      CA     CB      -179.972   20.000   3
 B3D      var_2    C      CA     CB     CG       174.976   20.000   3
 B3D      var_3    CA     CB     N      H        176.022   20.000   1
 B3D      var_4    CA     CB     CG     CD      -175.016   20.000   3
 B3D      var_5    CB     CG     CD     OE2        0.022   20.000   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
 B3D      chir_01  CB     CG     N      CA        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
 B3D      plan-1    CD        0.020
 B3D      plan-1    OE1       0.020
 B3D      plan-1    OE2       0.020
 B3D      plan-1    CG        0.020
 B3D      plan-2    N         0.020
 B3D      plan-2    CB        0.020
 B3D      plan-2    H         0.020
 B3D      plan-2    H2        0.020
 B3D      plan-3    C         0.020
 B3D      plan-3    CA        0.020
 B3D      plan-3    O         0.020
 B3D      plan-3    OXT       0.020
# ------------------------------------------------------
