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
B3T      B3T '3-amino-2,3,5-trideoxy-D-threo-pento' non-polymer        19   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_B3T
#
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
 B3T           OXT    O    OC       -0.500      0.000    0.000    0.000
 B3T           C      C    C         0.000     -1.149   -0.485   -0.101
 B3T           O      O    OC       -0.500     -1.303   -1.725   -0.135
 B3T           CA     C    CH2       0.000     -2.347    0.426   -0.183
 B3T           HA     H    H         0.000     -2.254    1.071   -1.059
 B3T           HAA    H    H         0.000     -2.397    1.043    0.717
 B3T           CB     C    CH1       0.000     -3.620   -0.413   -0.299
 B3T           HB     H    H         0.000     -3.531   -1.097   -1.155
 B3T           N      N    NH2       0.000     -3.807   -1.193    0.932
 B3T           HNA    H    H         0.000     -4.611   -1.028    1.525
 B3T           HN     H    H         0.000     -3.133   -1.902    1.196
 B3T           CG     C    CH1       0.000     -4.823    0.509   -0.507
 B3T           HG     H    H         0.000     -4.726    1.025   -1.472
 B3T           CD2    C    CH3       0.000     -6.109   -0.321   -0.499
 B3T           H3D2   H    H         0.000     -6.074   -1.036   -1.280
 B3T           H2D2   H    H         0.000     -6.203   -0.820    0.431
 B3T           H1D2   H    H         0.000     -6.942    0.317   -0.643
 B3T           OD1    O    OH1       0.000     -4.871    1.473    0.547
 B3T           HOD1   H    H         0.000     -4.956    1.018    1.396
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
 B3T      OXT    n/a    C      START
 B3T      C      OXT    CA     .
 B3T      O      C      .      .
 B3T      CA     C      CB     .
 B3T      HA     CA     .      .
 B3T      HAA    CA     .      .
 B3T      CB     CA     CG     .
 B3T      HB     CB     .      .
 B3T      N      CB     HN     .
 B3T      HNA    N      .      .
 B3T      HN     N      .      .
 B3T      CG     CB     OD1    .
 B3T      HG     CG     .      .
 B3T      CD2    CG     H1D2   .
 B3T      H3D2   CD2    .      .
 B3T      H2D2   CD2    .      .
 B3T      H1D2   CD2    .      .
 B3T      OD1    CG     HOD1   .
 B3T      HOD1   OD1    .      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
 B3T      CD2    CG        single      1.524    0.020
 B3T      OD1    CG        single      1.432    0.020
 B3T      H1D2   CD2       single      1.059    0.020
 B3T      H2D2   CD2       single      1.059    0.020
 B3T      H3D2   CD2       single      1.059    0.020
 B3T      CG     CB        single      1.524    0.020
 B3T      N      CB        single      1.450    0.020
 B3T      HNA    N         single      1.010    0.020
 B3T      CB     CA        single      1.524    0.020
 B3T      HA     CA        single      1.092    0.020
 B3T      HAA    CA        single      1.092    0.020
 B3T      CA     C         single      1.510    0.020
 B3T      C      OXT       deloc       1.250    0.020
 B3T      O      C         deloc       1.250    0.020
 B3T      HG     CG        single      1.099    0.020
 B3T      HOD1   OD1       single      0.967    0.020
 B3T      HB     CB        single      1.099    0.020
 B3T      HN     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
 B3T      OXT    C      O       123.000    3.000
 B3T      OXT    C      CA      118.500    3.000
 B3T      O      C      CA      118.500    3.000
 B3T      C      CA     HA      109.470    3.000
 B3T      C      CA     HAA     109.470    3.000
 B3T      C      CA     CB      109.470    3.000
 B3T      HA     CA     HAA     107.900    3.000
 B3T      HA     CA     CB      109.470    3.000
 B3T      HAA    CA     CB      109.470    3.000
 B3T      CA     CB     HB      108.340    3.000
 B3T      CA     CB     N       109.470    3.000
 B3T      CA     CB     CG      111.000    3.000
 B3T      HB     CB     N       109.470    3.000
 B3T      HB     CB     CG      108.340    3.000
 B3T      N      CB     CG      109.470    3.000
 B3T      CB     N      HNA     120.000    3.000
 B3T      CB     N      HN      120.000    3.000
 B3T      HNA    N      HN      120.000    3.000
 B3T      CB     CG     HG      108.340    3.000
 B3T      CB     CG     CD2     111.000    3.000
 B3T      CB     CG     OD1     109.470    3.000
 B3T      HG     CG     CD2     108.340    3.000
 B3T      HG     CG     OD1     109.470    3.000
 B3T      CD2    CG     OD1     109.470    3.000
 B3T      CG     CD2    H3D2    109.470    3.000
 B3T      CG     CD2    H2D2    109.470    3.000
 B3T      CG     CD2    H1D2    109.470    3.000
 B3T      H3D2   CD2    H2D2    109.470    3.000
 B3T      H3D2   CD2    H1D2    109.470    3.000
 B3T      H2D2   CD2    H1D2    109.470    3.000
 B3T      CG     OD1    HOD1    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
 B3T      var_1    OXT    C      CA     CB      -179.980   20.000   3
 B3T      var_2    C      CA     CB     CG      -175.011   20.000   3
 B3T      var_3    CA     CB     N      HN       -63.909   20.000   1
 B3T      var_4    CA     CB     CG     OD1      -55.039   20.000   3
 B3T      var_5    CB     CG     CD2    H1D2     179.965   20.000   3
 B3T      var_6    CB     CG     OD1    HOD1     -60.024   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
 B3T      chir_01  CG     OD1    CD2    CB        positiv
 B3T      chir_02  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
 B3T      plan-1    N         0.020
 B3T      plan-1    CB        0.020
 B3T      plan-1    HN        0.020
 B3T      plan-1    HNA       0.020
 B3T      plan-2    C         0.020
 B3T      plan-2    CA        0.020
 B3T      plan-2    O         0.020
 B3T      plan-2    OXT       0.020
# ------------------------------------------------------
