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
BBL      BBL 'N-[(BENZYLOXY)CARBONYL]-L-ALANINE   ' non-polymer        28  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BBL
#
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
 BBL           O      O    O         0.000      0.000    0.000    0.000
 BBL           C      C    C         0.000     -0.977    0.509   -0.513
 BBL           N      N    NH1       0.000     -0.826    1.468   -1.447
 BBL           HN     H    H         0.000     -1.639    1.891   -1.873
 BBL           CA     C    CH1       0.000      0.517    1.897   -1.844
 BBL           HA     H    H         0.000      1.185    1.866   -0.972
 BBL           CBZ    C    CH3       0.000      1.051    0.961   -2.930
 BBL           HBZ3   H    H         0.000      1.094   -0.029   -2.555
 BBL           HBZ2   H    H         0.000      0.408    0.991   -3.772
 BBL           HBZ1   H    H         0.000      2.022    1.270   -3.219
 BBL           CB2    C    C         0.000      0.456    3.305   -2.380
 BBL           OG1    O    OC       -0.500     -0.638    3.910   -2.427
 BBL           OG2    O    OC       -0.500      1.500    3.868   -2.779
 BBL           OEZ    O    O2        0.000     -2.212    0.114   -0.147
 BBL           CB     C    CH2       0.000     -2.375   -0.919    0.861
 BBL           HB1    H    H         0.000     -1.914   -0.591    1.795
 BBL           HB2    H    H         0.000     -1.893   -1.837    0.521
 BBL           CG     C    CR6       0.000     -3.844   -1.174    1.085
 BBL           CD2    C    CR16      0.000     -4.529   -0.458    2.048
 BBL           HD2    H    H         0.000     -4.010    0.284    2.643
 BBL           CE2    C    CR16      0.000     -5.877   -0.688    2.253
 BBL           HE2    H    H         0.000     -6.416   -0.123    3.003
 BBL           CZ     C    CR16      0.000     -6.536   -1.641    1.499
 BBL           HZ     H    H         0.000     -7.591   -1.824    1.661
 BBL           CE1    C    CR16      0.000     -5.849   -2.361    0.539
 BBL           HE1    H    H         0.000     -6.366   -3.107   -0.052
 BBL           CD1    C    CR16      0.000     -4.503   -2.126    0.332
 BBL           HD1    H    H         0.000     -3.964   -2.689   -0.420
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
 BBL      O      n/a    C      START
 BBL      C      O      OEZ    .
 BBL      N      C      CA     .
 BBL      HN     N      .      .
 BBL      CA     N      CB2    .
 BBL      HA     CA     .      .
 BBL      CBZ    CA     HBZ1   .
 BBL      HBZ3   CBZ    .      .
 BBL      HBZ2   CBZ    .      .
 BBL      HBZ1   CBZ    .      .
 BBL      CB2    CA     OG2    .
 BBL      OG1    CB2    .      .
 BBL      OG2    CB2    .      .
 BBL      OEZ    C      CB     .
 BBL      CB     OEZ    CG     .
 BBL      HB1    CB     .      .
 BBL      HB2    CB     .      .
 BBL      CG     CB     CD2    .
 BBL      CD2    CG     CE2    .
 BBL      HD2    CD2    .      .
 BBL      CE2    CD2    CZ     .
 BBL      HE2    CE2    .      .
 BBL      CZ     CE2    CE1    .
 BBL      HZ     CZ     .      .
 BBL      CE1    CZ     CD1    .
 BBL      HE1    CE1    .      .
 BBL      CD1    CE1    HD1    .
 BBL      HD1    CD1    .      END
 BBL      CG     CD1    .    ADD
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
 BBL      OG2    CB2       deloc       1.250    0.020
 BBL      OG1    CB2       deloc       1.250    0.020
 BBL      CB2    CA        single      1.500    0.020
 BBL      CBZ    CA        single      1.524    0.020
 BBL      CA     N         single      1.450    0.020
 BBL      HA     CA        single      1.099    0.020
 BBL      HBZ1   CBZ       single      1.059    0.020
 BBL      HBZ2   CBZ       single      1.059    0.020
 BBL      HBZ3   CBZ       single      1.059    0.020
 BBL      N      C         single      1.330    0.020
 BBL      HN     N         single      1.010    0.020
 BBL      C      O         double      1.220    0.020
 BBL      OEZ    C         single      1.454    0.020
 BBL      CB     OEZ       single      1.426    0.020
 BBL      CG     CB        single      1.511    0.020
 BBL      HB1    CB        single      1.092    0.020
 BBL      HB2    CB        single      1.092    0.020
 BBL      CG     CD1       double      1.390    0.020
 BBL      CD2    CG        single      1.390    0.020
 BBL      CD1    CE1       single      1.390    0.020
 BBL      HD1    CD1       single      1.083    0.020
 BBL      CE1    CZ        double      1.390    0.020
 BBL      HE1    CE1       single      1.083    0.020
 BBL      CZ     CE2       single      1.390    0.020
 BBL      HZ     CZ        single      1.083    0.020
 BBL      CE2    CD2       double      1.390    0.020
 BBL      HE2    CE2       single      1.083    0.020
 BBL      HD2    CD2       single      1.083    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
 BBL      O      C      N       123.000    3.000
 BBL      O      C      OEZ     119.000    3.000
 BBL      N      C      OEZ     118.000    3.000
 BBL      C      N      HN      120.000    3.000
 BBL      C      N      CA      121.500    3.000
 BBL      HN     N      CA      118.500    3.000
 BBL      N      CA     HA      108.550    3.000
 BBL      N      CA     CBZ     110.000    3.000
 BBL      N      CA     CB2     111.600    3.000
 BBL      HA     CA     CBZ     108.340    3.000
 BBL      HA     CA     CB2     108.810    3.000
 BBL      CBZ    CA     CB2     109.470    3.000
 BBL      CA     CBZ    HBZ3    109.470    3.000
 BBL      CA     CBZ    HBZ2    109.470    3.000
 BBL      CA     CBZ    HBZ1    109.470    3.000
 BBL      HBZ3   CBZ    HBZ2    109.470    3.000
 BBL      HBZ3   CBZ    HBZ1    109.470    3.000
 BBL      HBZ2   CBZ    HBZ1    109.470    3.000
 BBL      CA     CB2    OG1     118.500    3.000
 BBL      CA     CB2    OG2     118.500    3.000
 BBL      OG1    CB2    OG2     123.000    3.000
 BBL      C      OEZ    CB      120.000    3.000
 BBL      OEZ    CB     HB1     109.470    3.000
 BBL      OEZ    CB     HB2     109.470    3.000
 BBL      OEZ    CB     CG      109.470    3.000
 BBL      HB1    CB     HB2     107.900    3.000
 BBL      HB1    CB     CG      109.470    3.000
 BBL      HB2    CB     CG      109.470    3.000
 BBL      CB     CG     CD2     120.000    3.000
 BBL      CB     CG     CD1     120.000    3.000
 BBL      CD2    CG     CD1     120.000    3.000
 BBL      CG     CD2    HD2     120.000    3.000
 BBL      CG     CD2    CE2     120.000    3.000
 BBL      HD2    CD2    CE2     120.000    3.000
 BBL      CD2    CE2    HE2     120.000    3.000
 BBL      CD2    CE2    CZ      120.000    3.000
 BBL      HE2    CE2    CZ      120.000    3.000
 BBL      CE2    CZ     HZ      120.000    3.000
 BBL      CE2    CZ     CE1     120.000    3.000
 BBL      HZ     CZ     CE1     120.000    3.000
 BBL      CZ     CE1    HE1     120.000    3.000
 BBL      CZ     CE1    CD1     120.000    3.000
 BBL      HE1    CE1    CD1     120.000    3.000
 BBL      CE1    CD1    HD1     120.000    3.000
 BBL      CE1    CD1    CG      120.000    3.000
 BBL      HD1    CD1    CG      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
 BBL      CONST_1  O      C      N      CA         0.000    0.000   0
 BBL      var_1    C      N      CA     CB2     -155.004   20.000   3
 BBL      var_2    N      CA     CBZ    HBZ1     179.973   20.000   3
 BBL      var_3    N      CA     CB2    OG2     -179.985   20.000   3
 BBL      var_4    O      C      OEZ    CB         0.087   20.000   1
 BBL      var_5    C      OEZ    CB     CG      -179.998   20.000   1
 BBL      var_6    OEZ    CB     CG     CD2      -90.306   20.000   2
 BBL      CONST_2  CB     CG     CD1    CE1      180.000    0.000   0
 BBL      CONST_3  CB     CG     CD2    CE2      180.000    0.000   0
 BBL      CONST_4  CG     CD2    CE2    CZ         0.000    0.000   0
 BBL      CONST_5  CD2    CE2    CZ     CE1        0.000    0.000   0
 BBL      CONST_6  CE2    CZ     CE1    CD1        0.000    0.000   0
 BBL      CONST_7  CZ     CE1    CD1    CG         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
 BBL      chir_01  CA     CB2    CBZ    N         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
 BBL      plan-1    CB2       0.020
 BBL      plan-1    OG2       0.020
 BBL      plan-1    OG1       0.020
 BBL      plan-1    CA        0.020
 BBL      plan-2    N         0.020
 BBL      plan-2    CA        0.020
 BBL      plan-2    C         0.020
 BBL      plan-2    HN        0.020
 BBL      plan-3    C         0.020
 BBL      plan-3    N         0.020
 BBL      plan-3    O         0.020
 BBL      plan-3    OEZ       0.020
 BBL      plan-3    HN        0.020
 BBL      plan-4    CG        0.020
 BBL      plan-4    CB        0.020
 BBL      plan-4    CD1       0.020
 BBL      plan-4    CD2       0.020
 BBL      plan-4    CE1       0.020
 BBL      plan-4    CZ        0.020
 BBL      plan-4    CE2       0.020
 BBL      plan-4    HD1       0.020
 BBL      plan-4    HE1       0.020
 BBL      plan-4    HZ        0.020
 BBL      plan-4    HE2       0.020
 BBL      plan-4    HD2       0.020
# ------------------------------------------------------
