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
ABH      ABH '2(S)-AMINO-6-BORONOHEXANOIC ACID    ' non-polymer        27  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ABH
#
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
 ABH           OT     O    OC       -0.500      0.000    0.000    0.000
 ABH           C      C    C         0.000     -0.648    0.974   -0.442
 ABH           O      O    OC       -0.500     -0.214    1.624   -1.420
 ABH           CA     C    CH1       0.000     -1.954    1.366    0.201
 ABH           HCA    H    H         0.000     -1.866    1.273    1.293
 ABH           N      N    NH2       0.000     -2.273    2.757   -0.147
 ABH           HN2    H    H         0.000     -3.169    2.987   -0.561
 ABH           HN1    H    H         0.000     -1.601    3.495    0.025
 ABH           CB     C    CH2       0.000     -3.066    0.446   -0.302
 ABH           HCB1   H    H         0.000     -2.786   -0.595   -0.124
 ABH           HCB2   H    H         0.000     -3.212    0.604   -1.373
 ABH           CG     C    CH2       0.000     -4.365    0.760    0.443
 ABH           HCG1   H    H         0.000     -4.643    1.801    0.265
 ABH           HCG2   H    H         0.000     -4.217    0.602    1.513
 ABH           CD     C    CH2       0.000     -5.479   -0.160   -0.061
 ABH           HCD1   H    H         0.000     -5.199   -1.200    0.117
 ABH           HCD2   H    H         0.000     -5.625   -0.001   -1.131
 ABH           CE     C    CH2       0.000     -6.777    0.155    0.684
 ABH           HCE1   H    H         0.000     -7.055    1.196    0.506
 ABH           HCE2   H    H         0.000     -6.629   -0.002    1.754
 ABH           B      B    B        -1.000     -7.940   -0.805    0.159
 ABH           O3     O    OH1       0.000     -8.124   -0.608   -1.181
 ABH           HO3    H    H         0.000     -8.788   -1.123   -1.605
 ABH           O1     O    OH1       0.000     -9.100   -0.523    0.825
 ABH           HO1    H    H         0.000     -9.440    0.351    0.745
 ABH           O2     O    OH1       0.000     -7.590   -2.108    0.384
 ABH           HO2    H    H         0.000     -6.802   -2.420   -0.027
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
 ABH      OT     n/a    C      START
 ABH      C      OT     CA     .
 ABH      O      C      .      .
 ABH      CA     C      CB     .
 ABH      HCA    CA     .      .
 ABH      N      CA     HN1    .
 ABH      HN2    N      .      .
 ABH      HN1    N      .      .
 ABH      CB     CA     CG     .
 ABH      HCB1   CB     .      .
 ABH      HCB2   CB     .      .
 ABH      CG     CB     CD     .
 ABH      HCG1   CG     .      .
 ABH      HCG2   CG     .      .
 ABH      CD     CG     CE     .
 ABH      HCD1   CD     .      .
 ABH      HCD2   CD     .      .
 ABH      CE     CD     B      .
 ABH      HCE1   CE     .      .
 ABH      HCE2   CE     .      .
 ABH      B      CE     O2     .
 ABH      O3     B      HO3    .
 ABH      HO3    O3     .      .
 ABH      O1     B      HO1    .
 ABH      HO1    O1     .      .
 ABH      O2     B      HO2    .
 ABH      HO2    O2     .      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
 ABH      N      CA        single      1.450    0.020
 ABH      HN1    N         single      1.010    0.020
 ABH      HN2    N         single      1.010    0.020
 ABH      CA     C         single      1.500    0.020
 ABH      CB     CA        single      1.524    0.020
 ABH      HCA    CA        single      1.099    0.020
 ABH      O      C         deloc       1.250    0.020
 ABH      C      OT        deloc       1.250    0.020
 ABH      CG     CB        single      1.524    0.020
 ABH      HCB1   CB        single      1.092    0.020
 ABH      HCB2   CB        single      1.092    0.020
 ABH      CD     CG        single      1.524    0.020
 ABH      HCG1   CG        single      1.092    0.020
 ABH      HCG2   CG        single      1.092    0.020
 ABH      CE     CD        single      1.524    0.020
 ABH      HCD1   CD        single      1.092    0.020
 ABH      HCD2   CD        single      1.092    0.020
 ABH      B      CE        single      1.600    0.020
 ABH      HCE1   CE        single      1.092    0.020
 ABH      HCE2   CE        single      1.092    0.020
 ABH      O2     B         single      1.535    0.020
 ABH      O1     B         single      1.535    0.020
 ABH      O3     B         single      1.535    0.020
 ABH      HO2    O2        single      0.967    0.020
 ABH      HO1    O1        single      0.967    0.020
 ABH      HO3    O3        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
 ABH      OT     C      O       123.000    3.000
 ABH      OT     C      CA      118.500    3.000
 ABH      O      C      CA      118.500    3.000
 ABH      C      CA     HCA     108.810    3.000
 ABH      C      CA     N       109.470    3.000
 ABH      C      CA     CB      109.470    3.000
 ABH      HCA    CA     N       109.470    3.000
 ABH      HCA    CA     CB      108.340    3.000
 ABH      N      CA     CB      109.470    3.000
 ABH      CA     N      HN2     120.000    3.000
 ABH      CA     N      HN1     120.000    3.000
 ABH      HN2    N      HN1     120.000    3.000
 ABH      CA     CB     HCB1    109.470    3.000
 ABH      CA     CB     HCB2    109.470    3.000
 ABH      CA     CB     CG      111.000    3.000
 ABH      HCB1   CB     HCB2    107.900    3.000
 ABH      HCB1   CB     CG      109.470    3.000
 ABH      HCB2   CB     CG      109.470    3.000
 ABH      CB     CG     HCG1    109.470    3.000
 ABH      CB     CG     HCG2    109.470    3.000
 ABH      CB     CG     CD      111.000    3.000
 ABH      HCG1   CG     HCG2    107.900    3.000
 ABH      HCG1   CG     CD      109.470    3.000
 ABH      HCG2   CG     CD      109.470    3.000
 ABH      CG     CD     HCD1    109.470    3.000
 ABH      CG     CD     HCD2    109.470    3.000
 ABH      CG     CD     CE      111.000    3.000
 ABH      HCD1   CD     HCD2    107.900    3.000
 ABH      HCD1   CD     CE      109.470    3.000
 ABH      HCD2   CD     CE      109.470    3.000
 ABH      CD     CE     HCE1    109.470    3.000
 ABH      CD     CE     HCE2    109.470    3.000
 ABH      CD     CE     B       109.500    3.000
 ABH      HCE1   CE     HCE2    107.900    3.000
 ABH      HCE1   CE     B       109.500    3.000
 ABH      HCE2   CE     B       109.500    3.000
 ABH      CE     B      O3      120.000    3.000
 ABH      CE     B      O1      120.000    3.000
 ABH      CE     B      O2      120.000    3.000
 ABH      O3     B      O1      120.000    3.000
 ABH      O3     B      O2      120.000    3.000
 ABH      O1     B      O2      120.000    3.000
 ABH      B      O3     HO3     120.000    3.000
 ABH      B      O1     HO1     120.000    3.000
 ABH      B      O2     HO2     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
 ABH      var_1    OT     C      CA     CB       -79.973   20.000   3
 ABH      var_2    C      CA     N      HN1      -53.735   20.000   1
 ABH      var_3    C      CA     CB     CG       174.977   20.000   3
 ABH      var_4    CA     CB     CG     CD       179.972   20.000   3
 ABH      var_5    CB     CG     CD     CE      -180.000   20.000   3
 ABH      var_6    CG     CD     CE     B       -179.979   20.000   3
 ABH      var_7    CD     CE     B      O2        60.004   20.000   1
 ABH      var_8    CE     B      O3     HO3      179.961   20.000   1
 ABH      var_9    CE     B      O1     HO1       59.999   20.000   1
 ABH      var_10   CE     B      O2     HO2      -60.015   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
 ABH      chir_01  CA     N      C      CB        positiv
 ABH      chir_02  B      CE     O2     O1        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
 ABH      plan-1    N         0.020
 ABH      plan-1    CA        0.020
 ABH      plan-1    HN1       0.020
 ABH      plan-1    HN2       0.020
 ABH      plan-2    C         0.020
 ABH      plan-2    CA        0.020
 ABH      plan-2    O         0.020
 ABH      plan-2    OT        0.020
# ------------------------------------------------------
