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
B3X      B3X '(3S)-3,5-DIAMINO-5-OXOPENTANOIC ACID' non-polymer        19  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_B3X
#
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
 B3X           OXT    O    OC       -0.500      0.000    0.000    0.000
 B3X           C      C    C         0.000     -0.702   -0.992    0.298
 B3X           O      O    OC       -0.500     -0.587   -2.105   -0.263
 B3X           CA     C    CH2       0.000     -1.678   -0.712    1.412
 B3X           HA1    H    H         0.000     -1.876    0.362    1.421
 B3X           HA2    H    H         0.000     -1.203   -1.001    2.352
 B3X           CB     C    CH1       0.000     -3.000   -1.477    1.248
 B3X           HB     H    H         0.000     -2.798   -2.556    1.216
 B3X           N      N    NH2       0.000     -3.837   -1.170    2.415
 B3X           H2     H    H         0.000     -3.643   -0.354    2.983
 B3X           H      H    H         0.000     -4.614   -1.773    2.660
 B3X           CG     C    CH2       0.000     -3.773   -1.063   -0.016
 B3X           HG3    H    H         0.000     -3.142   -1.306   -0.873
 B3X           HG2    H    H         0.000     -3.918    0.018    0.034
 B3X           CD     C    C         0.000     -5.120   -1.750   -0.164
 B3X           OE1    O    O         0.000     -5.347   -2.895    0.217
 B3X           NE2    N    NH2       0.000     -6.045   -0.968   -0.819
 B3X           HE22   H    H         0.000     -6.991   -1.307   -0.987
 B3X           HE21   H    H         0.000     -5.800   -0.036   -1.148
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
 B3X      OXT    n/a    C      START
 B3X      C      OXT    CA     .
 B3X      O      C      .      .
 B3X      CA     C      CB     .
 B3X      HA1    CA     .      .
 B3X      HA2    CA     .      .
 B3X      CB     CA     CG     .
 B3X      HB     CB     .      .
 B3X      N      CB     H      .
 B3X      H2     N      .      .
 B3X      H      N      .      .
 B3X      CG     CB     CD     .
 B3X      HG3    CG     .      .
 B3X      HG2    CG     .      .
 B3X      CD     CG     NE2    .
 B3X      OE1    CD     .      .
 B3X      NE2    CD     HE21   .
 B3X      HE22   NE2    .      .
 B3X      HE21   NE2    .      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
 B3X      OE1    CD        double      1.220    0.020
 B3X      NE2    CD        single      1.332    0.020
 B3X      CD     CG        single      1.510    0.020
 B3X      HE21   NE2       single      1.010    0.020
 B3X      HE22   NE2       single      1.010    0.020
 B3X      CG     CB        single      1.524    0.020
 B3X      HG3    CG        single      1.092    0.020
 B3X      HG2    CG        single      1.092    0.020
 B3X      N      CB        single      1.450    0.020
 B3X      CB     CA        single      1.524    0.020
 B3X      HB     CB        single      1.099    0.020
 B3X      H      N         single      1.010    0.020
 B3X      H2     N         single      1.010    0.020
 B3X      CA     C         single      1.510    0.020
 B3X      HA1    CA        single      1.092    0.020
 B3X      HA2    CA        single      1.092    0.020
 B3X      C      OXT       deloc       1.250    0.020
 B3X      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
 B3X      OXT    C      O       123.000    3.000
 B3X      OXT    C      CA      118.500    3.000
 B3X      O      C      CA      118.500    3.000
 B3X      C      CA     HA1     109.470    3.000
 B3X      C      CA     HA2     109.470    3.000
 B3X      C      CA     CB      109.470    3.000
 B3X      HA1    CA     HA2     107.900    3.000
 B3X      HA1    CA     CB      109.470    3.000
 B3X      HA2    CA     CB      109.470    3.000
 B3X      CA     CB     HB      108.340    3.000
 B3X      CA     CB     N       109.470    3.000
 B3X      CA     CB     CG      109.470    3.000
 B3X      HB     CB     N       109.470    3.000
 B3X      HB     CB     CG      108.340    3.000
 B3X      N      CB     CG      109.470    3.000
 B3X      CB     N      H2      120.000    3.000
 B3X      CB     N      H       120.000    3.000
 B3X      H2     N      H       120.000    3.000
 B3X      CB     CG     HG3     109.470    3.000
 B3X      CB     CG     HG2     109.470    3.000
 B3X      CB     CG     CD      109.470    3.000
 B3X      HG3    CG     HG2     107.900    3.000
 B3X      HG3    CG     CD      109.470    3.000
 B3X      HG2    CG     CD      109.470    3.000
 B3X      CG     CD     OE1     120.500    3.000
 B3X      CG     CD     NE2     116.500    3.000
 B3X      OE1    CD     NE2     123.000    3.000
 B3X      CD     NE2    HE22    120.000    3.000
 B3X      CD     NE2    HE21    120.000    3.000
 B3X      HE22   NE2    HE21    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
 B3X      var_1    OXT    C      CA     CB       145.645   20.000   3
 B3X      var_2    C      CA     CB     CG       -63.378   20.000   3
 B3X      var_3    CA     CB     N      H       -160.916   20.000   1
 B3X      var_4    CA     CB     CG     CD      -176.923   20.000   3
 B3X      var_5    CB     CG     CD     NE2      149.230   20.000   3
 B3X      CONST_1  CG     CD     NE2    HE21       0.000    0.000   0
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
 B3X      chir_01  CB     CG     N      CA        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
 B3X      plan-1    CD        0.020
 B3X      plan-1    OE1       0.020
 B3X      plan-1    NE2       0.020
 B3X      plan-1    CG        0.020
 B3X      plan-1    HE22      0.020
 B3X      plan-1    HE21      0.020
 B3X      plan-2    NE2       0.020
 B3X      plan-2    CD        0.020
 B3X      plan-2    HE21      0.020
 B3X      plan-2    HE22      0.020
 B3X      plan-3    N         0.020
 B3X      plan-3    CB        0.020
 B3X      plan-3    H         0.020
 B3X      plan-3    H2        0.020
 B3X      plan-4    C         0.020
 B3X      plan-4    CA        0.020
 B3X      plan-4    O         0.020
 B3X      plan-4    OXT       0.020
# ------------------------------------------------------
