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
HL2      HL2 '(2S,3R)-2-amino-3-hydroxy-4-methylpe' peptide            22  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HL2
#
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
 HL2           N      N    NH2       0.000      0.000    0.000    0.000
 HL2           HN1    H    H         0.000      0.184   -0.406    0.910
 HL2           HN2    H    H         0.000      0.748    0.052   -0.682
 HL2           CA     C    CH1       0.000     -1.338    0.508   -0.328
 HL2           HA     H    H         0.000     -1.290    1.596   -0.479
 HL2           CB     C    CH1       0.000     -1.839   -0.163   -1.608
 HL2           HB     H    H         0.000     -2.829    0.237   -1.868
 HL2           OH     O    OH1       0.000     -1.936   -1.573   -1.400
 HL2           HOH    H    H         0.000     -1.065   -1.924   -1.171
 HL2           CG     C    CH1       0.000     -0.859    0.118   -2.748
 HL2           HG     H    H         0.000      0.151   -0.193   -2.448
 HL2           CD2    C    CH3       0.000     -0.858    1.616   -3.063
 HL2           HD2B   H    H         0.000     -0.179    1.811   -3.853
 HL2           HD2A   H    H         0.000     -1.831    1.917   -3.353
 HL2           HD2    H    H         0.000     -0.563    2.159   -2.203
 HL2           CD1    C    CH3       0.000     -1.285   -0.664   -3.992
 HL2           HD1B   H    H         0.000     -0.661   -0.400   -4.807
 HL2           HD1A   H    H         0.000     -1.198   -1.703   -3.805
 HL2           HD1    H    H         0.000     -2.291   -0.432   -4.229
 HL2           C      C    C         0.000     -2.284    0.200    0.805
 HL2           O      O    OC       -0.500     -2.003   -0.699    1.627
 HL2           OXT    O    OC       -0.500     -3.353    0.841    0.919
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
 HL2      N      n/a    CA     START
 HL2      HN1    N      .      .
 HL2      HN2    N      .      .
 HL2      CA     N      C      .
 HL2      HA     CA     .      .
 HL2      CB     CA     CG     .
 HL2      HB     CB     .      .
 HL2      OH     CB     HOH    .
 HL2      HOH    OH     .      .
 HL2      CG     CB     CD1    .
 HL2      HG     CG     .      .
 HL2      CD2    CG     HD2    .
 HL2      HD2B   CD2    .      .
 HL2      HD2A   CD2    .      .
 HL2      HD2    CD2    .      .
 HL2      CD1    CG     HD1    .
 HL2      HD1B   CD1    .      .
 HL2      HD1A   CD1    .      .
 HL2      HD1    CD1    .      .
 HL2      C      CA     .      END
 HL2      O      C      .      .
 HL2      OXT    C      .      .
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
 HL2      O      C         deloc       1.250    0.020
 HL2      C      CA        single      1.500    0.020
 HL2      OXT    C         deloc       1.250    0.020
 HL2      CA     N         single      1.450    0.020
 HL2      CB     CA        single      1.524    0.020
 HL2      HA     CA        single      1.099    0.020
 HL2      CG     CB        single      1.524    0.020
 HL2      OH     CB        single      1.432    0.020
 HL2      HB     CB        single      1.099    0.020
 HL2      CD1    CG        single      1.524    0.020
 HL2      CD2    CG        single      1.524    0.020
 HL2      HG     CG        single      1.099    0.020
 HL2      HOH    OH        single      0.967    0.020
 HL2      HD1    CD1       single      1.059    0.020
 HL2      HD1A   CD1       single      1.059    0.020
 HL2      HD1B   CD1       single      1.059    0.020
 HL2      HD2    CD2       single      1.059    0.020
 HL2      HD2A   CD2       single      1.059    0.020
 HL2      HD2B   CD2       single      1.059    0.020
 HL2      HN1    N         single      1.010    0.020
 HL2      HN2    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
 HL2      HN1    N      HN2     120.000    3.000
 HL2      HN1    N      CA      120.000    3.000
 HL2      HN2    N      CA      120.000    3.000
 HL2      N      CA     HA      109.470    3.000
 HL2      N      CA     CB      109.470    3.000
 HL2      N      CA     C       109.470    3.000
 HL2      HA     CA     CB      108.340    3.000
 HL2      HA     CA     C       108.810    3.000
 HL2      CB     CA     C       109.470    3.000
 HL2      CA     CB     HB      108.340    3.000
 HL2      CA     CB     OH      109.470    3.000
 HL2      CA     CB     CG      111.000    3.000
 HL2      HB     CB     OH      109.470    3.000
 HL2      HB     CB     CG      108.340    3.000
 HL2      OH     CB     CG      109.470    3.000
 HL2      CB     OH     HOH     109.470    3.000
 HL2      CB     CG     HG      108.340    3.000
 HL2      CB     CG     CD2     111.000    3.000
 HL2      CB     CG     CD1     111.000    3.000
 HL2      HG     CG     CD2     108.340    3.000
 HL2      HG     CG     CD1     108.340    3.000
 HL2      CD2    CG     CD1     111.000    3.000
 HL2      CG     CD2    HD2B    109.470    3.000
 HL2      CG     CD2    HD2A    109.470    3.000
 HL2      CG     CD2    HD2     109.470    3.000
 HL2      HD2B   CD2    HD2A    109.470    3.000
 HL2      HD2B   CD2    HD2     109.470    3.000
 HL2      HD2A   CD2    HD2     109.470    3.000
 HL2      CG     CD1    HD1B    109.470    3.000
 HL2      CG     CD1    HD1A    109.470    3.000
 HL2      CG     CD1    HD1     109.470    3.000
 HL2      HD1B   CD1    HD1A    109.470    3.000
 HL2      HD1B   CD1    HD1     109.470    3.000
 HL2      HD1A   CD1    HD1     109.470    3.000
 HL2      CA     C      O       118.500    3.000
 HL2      CA     C      OXT     118.500    3.000
 HL2      O      C      OXT     123.000    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
 HL2      var_1    HN2    N      CA     C        175.000   20.000   1
 HL2      var_2    N      CA     CB     CG       -58.478   20.000   3
 HL2      var_3    CA     CB     OH     HOH      -60.005   20.000   1
 HL2      var_4    CA     CB     CG     CD1      174.484   20.000   3
 HL2      var_5    CB     CG     CD2    HD2       59.979   20.000   3
 HL2      var_6    CB     CG     CD1    HD1       54.722   20.000   3
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
 HL2      chir_01  CA     C      N      CB        negativ
 HL2      chir_02  CB     CA     CG     OH        negativ
 HL2      chir_03  CG     CB     CD1    CD2       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
 HL2      plan-1    C         0.020
 HL2      plan-1    O         0.020
 HL2      plan-1    CA        0.020
 HL2      plan-1    OXT       0.020
 HL2      plan-2    N         0.020
 HL2      plan-2    CA        0.020
 HL2      plan-2    HN1       0.020
 HL2      plan-2    HN2       0.020
# ------------------------------------------------------
