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
BOR      BOR '(1R)-1-AMINO-4-{[(E)-AMINO(IMINO)MET' non-polymer        27  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BOR
#
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
 BOR           NH1    N    N         0.000      0.000    0.000    0.000
 BOR           HH1    H    H         0.000      0.953    0.121   -0.036
 BOR           CZ     C    C         0.000     -0.771    0.916    0.515
 BOR           NH2    N    NH2       0.000     -0.222    2.072    1.017
 BOR           HH22   H    H         0.000      0.784    2.226    0.993
 BOR           HH21   H    H         0.000     -0.813    2.796    1.422
 BOR           NE     N    NH1       0.000     -2.131    0.726    0.558
 BOR           HNE    H    H         0.000     -2.728    1.435    0.958
 BOR           CD     C    CH2       0.000     -2.715   -0.507    0.024
 BOR           HD1    H    H         0.000     -2.311   -1.365    0.565
 BOR           HD2    H    H         0.000     -2.468   -0.597   -1.036
 BOR           CG     C    CH2       0.000     -4.236   -0.466    0.193
 BOR           HG1    H    H         0.000     -4.638    0.394   -0.348
 BOR           HG2    H    H         0.000     -4.481   -0.374    1.253
 BOR           CB     C    CH2       0.000     -4.846   -1.753   -0.365
 BOR           HB1    H    H         0.000     -4.441   -2.611    0.176
 BOR           HB2    H    H         0.000     -4.599   -1.843   -1.425
 BOR           CA     C    CH1       0.000     -6.366   -1.712   -0.196
 BOR           HA     H    H         0.000     -6.614   -1.622    0.871
 BOR           N      N    NH2       0.000     -6.952   -2.948   -0.732
 BOR           HN2    H    H         0.000     -7.488   -3.563   -0.131
 BOR           HN1    H    H         0.000     -6.824   -3.194   -1.707
 BOR           B      B    B         0.000     -6.945   -0.478   -0.975
 BOR           O2     O    OH1       0.000     -7.338   -0.615   -2.332
 BOR           HO2    H    H         0.000     -7.686    0.148   -2.777
 BOR           O1     O    OH1       0.000     -7.077    0.775   -0.321
 BOR           HO1    H    H         0.000     -6.806    0.837    0.587
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
 BOR      NH1    n/a    CZ     START
 BOR      HH1    NH1    .      .
 BOR      CZ     NH1    NE     .
 BOR      NH2    CZ     HH21   .
 BOR      HH22   NH2    .      .
 BOR      HH21   NH2    .      .
 BOR      NE     CZ     CD     .
 BOR      HNE    NE     .      .
 BOR      CD     NE     CG     .
 BOR      HD1    CD     .      .
 BOR      HD2    CD     .      .
 BOR      CG     CD     CB     .
 BOR      HG1    CG     .      .
 BOR      HG2    CG     .      .
 BOR      CB     CG     CA     .
 BOR      HB1    CB     .      .
 BOR      HB2    CB     .      .
 BOR      CA     CB     B      .
 BOR      HA     CA     .      .
 BOR      N      CA     HN1    .
 BOR      HN2    N      .      .
 BOR      HN1    N      .      .
 BOR      B      CA     O1     .
 BOR      O2     B      HO2    .
 BOR      HO2    O2     .      .
 BOR      O1     B      HO1    .
 BOR      HO1    O1     .      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
 BOR      O1     B         single      1.535    0.020
 BOR      HO1    O1        single      0.967    0.020
 BOR      O2     B         single      1.535    0.020
 BOR      B      CA        single      1.600    0.020
 BOR      HO2    O2        single      0.967    0.020
 BOR      N      CA        single      1.450    0.020
 BOR      CA     CB        single      1.524    0.020
 BOR      HA     CA        single      1.099    0.020
 BOR      HN1    N         single      1.010    0.020
 BOR      HN2    N         single      1.010    0.020
 BOR      CB     CG        single      1.524    0.020
 BOR      HB1    CB        single      1.092    0.020
 BOR      HB2    CB        single      1.092    0.020
 BOR      CG     CD        single      1.524    0.020
 BOR      HG1    CG        single      1.092    0.020
 BOR      HG2    CG        single      1.092    0.020
 BOR      CD     NE        single      1.450    0.020
 BOR      HD1    CD        single      1.092    0.020
 BOR      HD2    CD        single      1.092    0.020
 BOR      NE     CZ        single      1.330    0.020
 BOR      HNE    NE        single      1.010    0.020
 BOR      CZ     NH1       double      1.260    0.020
 BOR      NH2    CZ        single      1.332    0.020
 BOR      HH1    NH1       single      0.954    0.020
 BOR      HH21   NH2       single      1.010    0.020
 BOR      HH22   NH2       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
 BOR      HH1    NH1    CZ      120.000    3.000
 BOR      NH1    CZ     NH2     120.000    3.000
 BOR      NH1    CZ     NE      120.000    3.000
 BOR      NH2    CZ     NE      120.000    3.000
 BOR      CZ     NH2    HH22    120.000    3.000
 BOR      CZ     NH2    HH21    120.000    3.000
 BOR      HH22   NH2    HH21    120.000    3.000
 BOR      CZ     NE     HNE     120.000    3.000
 BOR      CZ     NE     CD      121.500    3.000
 BOR      HNE    NE     CD      118.500    3.000
 BOR      NE     CD     HD1     109.470    3.000
 BOR      NE     CD     HD2     109.470    3.000
 BOR      NE     CD     CG      112.000    3.000
 BOR      HD1    CD     HD2     107.900    3.000
 BOR      HD1    CD     CG      109.470    3.000
 BOR      HD2    CD     CG      109.470    3.000
 BOR      CD     CG     HG1     109.470    3.000
 BOR      CD     CG     HG2     109.470    3.000
 BOR      CD     CG     CB      111.000    3.000
 BOR      HG1    CG     HG2     107.900    3.000
 BOR      HG1    CG     CB      109.470    3.000
 BOR      HG2    CG     CB      109.470    3.000
 BOR      CG     CB     HB1     109.470    3.000
 BOR      CG     CB     HB2     109.470    3.000
 BOR      CG     CB     CA      111.000    3.000
 BOR      HB1    CB     HB2     107.900    3.000
 BOR      HB1    CB     CA      109.470    3.000
 BOR      HB2    CB     CA      109.470    3.000
 BOR      CB     CA     HA      108.340    3.000
 BOR      CB     CA     N       109.470    3.000
 BOR      CB     CA     B       109.470    3.000
 BOR      HA     CA     N       109.470    3.000
 BOR      HA     CA     B       109.470    3.000
 BOR      N      CA     B       109.500    3.000
 BOR      CA     N      HN2     120.000    3.000
 BOR      CA     N      HN1     120.000    3.000
 BOR      HN2    N      HN1     120.000    3.000
 BOR      CA     B      O2      120.000    3.000
 BOR      CA     B      O1      120.000    3.000
 BOR      O2     B      O1      120.000    3.000
 BOR      B      O2     HO2     120.000    3.000
 BOR      B      O1     HO1     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
 BOR      CONST_1  HH1    NH1    CZ     NE       180.000    0.000   0
 BOR      CONST_2  NH1    CZ     NH2    HH21     180.000    0.000   0
 BOR      CONST_3  NH1    CZ     NE     CD         0.000    0.000   0
 BOR      var_1    CZ     NE     CD     CG      -179.948   20.000   3
 BOR      var_2    NE     CD     CG     CB      -179.996   20.000   3
 BOR      var_3    CD     CG     CB     CA       179.983   20.000   3
 BOR      var_4    CG     CB     CA     B         59.991   20.000   3
 BOR      var_5    CB     CA     N      HN1      -60.018   20.000   1
 BOR      var_6    CB     CA     B      O1       -90.027   20.000   1
 BOR      var_7    CA     B      O2     HO2      179.941   20.000   1
 BOR      var_8    CA     B      O1     HO1        0.063   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
 BOR      chir_01  CA     B      N      CB        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
 BOR      plan-1    N         0.020
 BOR      plan-1    CA        0.020
 BOR      plan-1    HN1       0.020
 BOR      plan-1    HN2       0.020
 BOR      plan-2    NE        0.020
 BOR      plan-2    CD        0.020
 BOR      plan-2    CZ        0.020
 BOR      plan-2    HNE       0.020
 BOR      plan-3    CZ        0.020
 BOR      plan-3    NE        0.020
 BOR      plan-3    NH1       0.020
 BOR      plan-3    NH2       0.020
 BOR      plan-3    HH1       0.020
 BOR      plan-3    HNE       0.020
 BOR      plan-3    HH22      0.020
 BOR      plan-3    HH21      0.020
 BOR      plan-4    NH2       0.020
 BOR      plan-4    CZ        0.020
 BOR      plan-4    HH21      0.020
 BOR      plan-4    HH22      0.020
# ------------------------------------------------------
