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
B3E      B3E '(3S)-3-AMINOHEXANEDIOIC ACID        ' non-polymer        20  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_B3E
#
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
 B3E           OXT    O    OC       -0.500      0.000    0.000    0.000
 B3E           C      C    C         0.000     -0.984   -0.165    0.754
 B3E           O      O    OC       -0.500     -0.974   -0.896    1.770
 B3E           CA     C    CH2       0.000     -2.171    0.638    0.288
 B3E           HA1    H    H         0.000     -2.131    0.696   -0.801
 B3E           HA2    H    H         0.000     -2.083    1.643    0.708
 B3E           CB     C    CH1       0.000     -3.508    0.017    0.720
 B3E           HB     H    H         0.000     -3.529   -0.049    1.817
 B3E           N      N    NH2       0.000     -4.601    0.889    0.279
 B3E           H2     H    H         0.000     -5.240    0.580   -0.443
 B3E           H      H    H         0.000     -4.724    1.804    0.694
 B3E           CG     C    CH2       0.000     -3.690   -1.398    0.133
 B3E           HG2    H    H         0.000     -2.858   -2.004    0.497
 B3E           HG3    H    H         0.000     -3.622   -1.303   -0.953
 B3E           CD     C    CH2       0.000     -5.017   -2.071    0.506
 B3E           HD2    H    H         0.000     -5.824   -1.459    0.098
 B3E           HD3    H    H         0.000     -5.086   -2.083    1.596
 B3E           CE     C    C         0.000     -5.136   -3.483   -0.024
 B3E           OF2    O    OC       -0.500     -4.299   -4.060   -0.752
 B3E           OF1    O    OC       -0.500     -6.185   -4.035    0.377
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
 B3E      OXT    n/a    C      START
 B3E      C      OXT    CA     .
 B3E      O      C      .      .
 B3E      CA     C      CB     .
 B3E      HA1    CA     .      .
 B3E      HA2    CA     .      .
 B3E      CB     CA     CG     .
 B3E      HB     CB     .      .
 B3E      N      CB     H      .
 B3E      H2     N      .      .
 B3E      H      N      .      .
 B3E      CG     CB     CD     .
 B3E      HG2    CG     .      .
 B3E      HG3    CG     .      .
 B3E      CD     CG     CE     .
 B3E      HD2    CD     .      .
 B3E      HD3    CD     .      .
 B3E      CE     CD     OF1    .
 B3E      OF2    CE     .      .
 B3E      OF1    CE     .      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
 B3E      N      CB        single      1.450    0.020
 B3E      H      N         single      1.010    0.020
 B3E      H2     N         single      1.010    0.020
 B3E      CG     CB        single      1.524    0.020
 B3E      CB     CA        single      1.524    0.020
 B3E      HB     CB        single      1.099    0.020
 B3E      CD     CG        single      1.524    0.020
 B3E      HG2    CG        single      1.092    0.020
 B3E      HG3    CG        single      1.092    0.020
 B3E      CE     CD        single      1.510    0.020
 B3E      HD2    CD        single      1.092    0.020
 B3E      HD3    CD        single      1.092    0.020
 B3E      OF2    CE        deloc       1.250    0.020
 B3E      OF1    CE        deloc       1.250    0.020
 B3E      CA     C         single      1.510    0.020
 B3E      HA1    CA        single      1.092    0.020
 B3E      HA2    CA        single      1.092    0.020
 B3E      C      OXT       deloc       1.250    0.020
 B3E      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
 B3E      OXT    C      O       123.000    3.000
 B3E      OXT    C      CA      118.500    3.000
 B3E      O      C      CA      118.500    3.000
 B3E      C      CA     HA1     109.470    3.000
 B3E      C      CA     HA2     109.470    3.000
 B3E      C      CA     CB      109.470    3.000
 B3E      HA1    CA     HA2     107.900    3.000
 B3E      HA1    CA     CB      109.470    3.000
 B3E      HA2    CA     CB      109.470    3.000
 B3E      CA     CB     HB      108.340    3.000
 B3E      CA     CB     N       109.470    3.000
 B3E      CA     CB     CG      109.470    3.000
 B3E      HB     CB     N       109.470    3.000
 B3E      HB     CB     CG      108.340    3.000
 B3E      N      CB     CG      109.470    3.000
 B3E      CB     N      H2      120.000    3.000
 B3E      CB     N      H       120.000    3.000
 B3E      H2     N      H       120.000    3.000
 B3E      CB     CG     HG2     109.470    3.000
 B3E      CB     CG     HG3     109.470    3.000
 B3E      CB     CG     CD      111.000    3.000
 B3E      HG2    CG     HG3     107.900    3.000
 B3E      HG2    CG     CD      109.470    3.000
 B3E      HG3    CG     CD      109.470    3.000
 B3E      CG     CD     HD2     109.470    3.000
 B3E      CG     CD     HD3     109.470    3.000
 B3E      CG     CD     CE      109.470    3.000
 B3E      HD2    CD     HD3     107.900    3.000
 B3E      HD2    CD     CE      109.470    3.000
 B3E      HD3    CD     CE      109.470    3.000
 B3E      CD     CE     OF2     118.500    3.000
 B3E      CD     CE     OF1     118.500    3.000
 B3E      OF2    CE     OF1     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
 B3E      var_1    OXT    C      CA     CB       153.247   20.000   3
 B3E      var_2    C      CA     CB     CG       -60.871   20.000   3
 B3E      var_3    CA     CB     N      H        -67.818   20.000   1
 B3E      var_4    CA     CB     CG     CD      -179.085   20.000   3
 B3E      var_5    CB     CG     CD     CE      -177.000   20.000   3
 B3E      var_6    CG     CD     CE     OF1      175.330   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
 B3E      chir_01  CB     N      CG     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
 B3E      plan-1    N         0.020
 B3E      plan-1    CB        0.020
 B3E      plan-1    H         0.020
 B3E      plan-1    H2        0.020
 B3E      plan-2    CE        0.020
 B3E      plan-2    CD        0.020
 B3E      plan-2    OF2       0.020
 B3E      plan-2    OF1       0.020
 B3E      plan-3    C         0.020
 B3E      plan-3    CA        0.020
 B3E      plan-3    O         0.020
 B3E      plan-3    OXT       0.020
# ------------------------------------------------------
