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
BLY      BLY 'LYSINE BORONIC ACID                 ' non-polymer        26  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BLY
#
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
 BLY           OXT    O    OH1       0.000      0.000    0.000    0.000
 BLY           HXT    H    H         0.000      0.475   -0.795   -0.207
 BLY           B      B    B         0.000     -1.078   -0.085    0.919
 BLY           O      O    OH1       0.000     -1.419   -1.335    1.501
 BLY           HO     H    H         0.000     -0.908   -2.097    1.256
 BLY           CA     C    CH1       0.000     -1.895    1.203    1.294
 BLY           HA     H    H         0.000     -2.277    1.110    2.320
 BLY           N      N    NH2       0.000     -1.021    2.381    1.201
 BLY           HN2    H    H         0.000     -0.855    2.960    2.016
 BLY           HN1    H    H         0.000     -0.579    2.621    0.322
 BLY           CB     C    CH2       0.000     -3.068    1.362    0.326
 BLY           HB1    H    H         0.000     -2.687    1.456   -0.694
 BLY           HB2    H    H         0.000     -3.634    2.259    0.585
 BLY           CG     C    CH2       0.000     -3.979    0.136    0.421
 BLY           HG1    H    H         0.000     -4.357    0.043    1.441
 BLY           HG2    H    H         0.000     -3.410   -0.759    0.161
 BLY           CD     C    CH2       0.000     -5.153    0.296   -0.548
 BLY           HD1    H    H         0.000     -4.773    0.390   -1.567
 BLY           HD2    H    H         0.000     -5.719    1.192   -0.288
 BLY           CE     C    CH2       0.000     -6.062   -0.931   -0.452
 BLY           HE1    H    H         0.000     -6.441   -1.024    0.568
 BLY           HE2    H    H         0.000     -5.494   -1.827   -0.711
 BLY           NZ     N    NT3       1.000     -7.189   -0.778   -1.382
 BLY           HZ3    H    H         0.000     -6.827   -0.690   -2.344
 BLY           HZ2    H    H         0.000     -7.800   -1.606   -1.315
 BLY           HZ1    H    H         0.000     -7.723    0.069   -1.133
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
 BLY      OXT    n/a    B      START
 BLY      HXT    OXT    .      .
 BLY      B      OXT    CA     .
 BLY      O      B      HO     .
 BLY      HO     O      .      .
 BLY      CA     B      CB     .
 BLY      HA     CA     .      .
 BLY      N      CA     HN1    .
 BLY      HN2    N      .      .
 BLY      HN1    N      .      .
 BLY      CB     CA     CG     .
 BLY      HB1    CB     .      .
 BLY      HB2    CB     .      .
 BLY      CG     CB     CD     .
 BLY      HG1    CG     .      .
 BLY      HG2    CG     .      .
 BLY      CD     CG     CE     .
 BLY      HD1    CD     .      .
 BLY      HD2    CD     .      .
 BLY      CE     CD     NZ     .
 BLY      HE1    CE     .      .
 BLY      HE2    CE     .      .
 BLY      NZ     CE     HZ1    .
 BLY      HZ3    NZ     .      .
 BLY      HZ2    NZ     .      .
 BLY      HZ1    NZ     .      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
 BLY      N      CA        single      1.450    0.020
 BLY      HN1    N         single      1.010    0.020
 BLY      HN2    N         single      1.010    0.020
 BLY      CB     CA        single      1.524    0.020
 BLY      CA     B         single      1.600    0.020
 BLY      HA     CA        single      1.099    0.020
 BLY      CG     CB        single      1.524    0.020
 BLY      HB1    CB        single      1.092    0.020
 BLY      HB2    CB        single      1.092    0.020
 BLY      CD     CG        single      1.524    0.020
 BLY      HG1    CG        single      1.092    0.020
 BLY      HG2    CG        single      1.092    0.020
 BLY      CE     CD        single      1.524    0.020
 BLY      HD1    CD        single      1.092    0.020
 BLY      HD2    CD        single      1.092    0.020
 BLY      NZ     CE        single      1.488    0.020
 BLY      HE1    CE        single      1.092    0.020
 BLY      HE2    CE        single      1.092    0.020
 BLY      HZ1    NZ        single      1.033    0.020
 BLY      HZ2    NZ        single      1.033    0.020
 BLY      HZ3    NZ        single      1.033    0.020
 BLY      O      B         single      1.535    0.020
 BLY      B      OXT       single      1.535    0.020
 BLY      HO     O         single      0.967    0.020
 BLY      HXT    OXT       single      0.967    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
 BLY      HXT    OXT    B       120.000    3.000
 BLY      OXT    B      O       120.000    3.000
 BLY      OXT    B      CA      120.000    3.000
 BLY      O      B      CA      120.000    3.000
 BLY      B      O      HO      120.000    3.000
 BLY      B      CA     HA      109.470    3.000
 BLY      B      CA     N       109.500    3.000
 BLY      B      CA     CB      109.470    3.000
 BLY      HA     CA     N       109.470    3.000
 BLY      HA     CA     CB      108.340    3.000
 BLY      N      CA     CB      109.470    3.000
 BLY      CA     N      HN2     120.000    3.000
 BLY      CA     N      HN1     120.000    3.000
 BLY      HN2    N      HN1     120.000    3.000
 BLY      CA     CB     HB1     109.470    3.000
 BLY      CA     CB     HB2     109.470    3.000
 BLY      CA     CB     CG      111.000    3.000
 BLY      HB1    CB     HB2     107.900    3.000
 BLY      HB1    CB     CG      109.470    3.000
 BLY      HB2    CB     CG      109.470    3.000
 BLY      CB     CG     HG1     109.470    3.000
 BLY      CB     CG     HG2     109.470    3.000
 BLY      CB     CG     CD      111.000    3.000
 BLY      HG1    CG     HG2     107.900    3.000
 BLY      HG1    CG     CD      109.470    3.000
 BLY      HG2    CG     CD      109.470    3.000
 BLY      CG     CD     HD1     109.470    3.000
 BLY      CG     CD     HD2     109.470    3.000
 BLY      CG     CD     CE      111.000    3.000
 BLY      HD1    CD     HD2     107.900    3.000
 BLY      HD1    CD     CE      109.470    3.000
 BLY      HD2    CD     CE      109.470    3.000
 BLY      CD     CE     HE1     109.470    3.000
 BLY      CD     CE     HE2     109.470    3.000
 BLY      CD     CE     NZ      110.000    3.000
 BLY      HE1    CE     HE2     107.900    3.000
 BLY      HE1    CE     NZ      109.470    3.000
 BLY      HE2    CE     NZ      109.470    3.000
 BLY      CE     NZ     HZ3     109.470    3.000
 BLY      CE     NZ     HZ2     109.470    3.000
 BLY      CE     NZ     HZ1     109.470    3.000
 BLY      HZ3    NZ     HZ2     109.470    3.000
 BLY      HZ3    NZ     HZ1     109.470    3.000
 BLY      HZ2    NZ     HZ1     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
 BLY      var_1    HXT    OXT    B      CA       179.997   20.000   1
 BLY      var_2    OXT    B      O      HO        -0.035   20.000   1
 BLY      var_3    OXT    B      CA     CB        89.990   20.000   1
 BLY      var_4    B      CA     N      HN1       59.986   20.000   1
 BLY      var_5    B      CA     CB     CG        60.022   20.000   3
 BLY      var_6    CA     CB     CG     CD       179.970   20.000   3
 BLY      var_7    CB     CG     CD     CE      -179.997   20.000   3
 BLY      var_8    CG     CD     CE     NZ      -179.973   20.000   3
 BLY      var_9    CD     CE     NZ     HZ1      -60.034   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
 BLY      chir_01  CA     N      CB     B         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
 BLY      plan-1    N         0.020
 BLY      plan-1    CA        0.000
 BLY      plan-1    HN1       0.000
 BLY      plan-1    HN2       0.000
# ------------------------------------------------------
