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
3GL      3GL '(2S,4S)-2-amino-4-hydroxy-pentanedio' peptide            18  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3GL
#
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
 3GL           N      N    NH2       0.000      0.000    0.000    0.000
 3GL           HN1    H    H         0.000      0.876    0.325   -0.391
 3GL           HN2    H    H         0.000     -0.231    0.229    0.960
 3GL           CA     C    CH1       0.000     -0.927   -0.796   -0.816
 3GL           HA     H    H         0.000     -1.014   -1.806   -0.391
 3GL           CB     C    CH2       0.000     -2.303   -0.126   -0.824
 3GL           HB1C   H    H         0.000     -2.966   -0.667   -1.501
 3GL           HB2C   H    H         0.000     -2.202    0.907   -1.163
 3GL           CG     C    CH1       0.000     -2.888   -0.145    0.590
 3GL           HG     H    H         0.000     -2.178    0.321    1.287
 3GL           OH     O    OH1       0.000     -3.129   -1.497    0.987
 3GL           HH     H    H         0.000     -3.753   -1.906    0.372
 3GL           CD     C    C         0.000     -4.185    0.622    0.606
 3GL           OE1    O    OC       -0.500     -4.187    1.852    0.381
 3GL           OE2    O    OC       -0.500     -5.259    0.028    0.846
 3GL           C      C    C         0.000     -0.404   -0.887   -2.226
 3GL           O      O    OC       -0.500      0.434   -0.054   -2.637
 3GL           OXT    O    OC       -0.500     -0.808   -1.796   -2.985
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
 3GL      N      n/a    CA     START
 3GL      HN1    N      .      .
 3GL      HN2    N      .      .
 3GL      CA     N      C      .
 3GL      HA     CA     .      .
 3GL      CB     CA     CG     .
 3GL      HB1C   CB     .      .
 3GL      HB2C   CB     .      .
 3GL      CG     CB     CD     .
 3GL      HG     CG     .      .
 3GL      OH     CG     HH     .
 3GL      HH     OH     .      .
 3GL      CD     CG     OE2    .
 3GL      OE1    CD     .      .
 3GL      OE2    CD     .      .
 3GL      C      CA     .      END
 3GL      O      C      .      .
 3GL      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
 3GL      CA     N         single      1.450    0.020
 3GL      C      CA        single      1.500    0.020
 3GL      CB     CA        single      1.524    0.020
 3GL      O      C         deloc       1.250    0.020
 3GL      CG     CB        single      1.524    0.020
 3GL      OH     CG        single      1.432    0.020
 3GL      CD     CG        single      1.500    0.020
 3GL      OE1    CD        deloc       1.250    0.020
 3GL      OE2    CD        deloc       1.250    0.020
 3GL      OXT    C         deloc       1.250    0.020
 3GL      HA     CA        single      1.099    0.020
 3GL      HB1C   CB        single      1.092    0.020
 3GL      HB2C   CB        single      1.092    0.020
 3GL      HG     CG        single      1.099    0.020
 3GL      HH     OH        single      0.967    0.020
 3GL      HN1    N         single      1.010    0.020
 3GL      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
 3GL      HN1    N      HN2     120.000    3.000
 3GL      HN1    N      CA      120.000    3.000
 3GL      HN2    N      CA      120.000    3.000
 3GL      N      CA     HA      109.470    3.000
 3GL      N      CA     CB      109.470    3.000
 3GL      N      CA     C       109.470    3.000
 3GL      HA     CA     CB      108.340    3.000
 3GL      HA     CA     C       108.810    3.000
 3GL      CB     CA     C       109.470    3.000
 3GL      CA     CB     HB1C    109.470    3.000
 3GL      CA     CB     HB2C    109.470    3.000
 3GL      CA     CB     CG      111.000    3.000
 3GL      HB1C   CB     HB2C    107.900    3.000
 3GL      HB1C   CB     CG      109.470    3.000
 3GL      HB2C   CB     CG      109.470    3.000
 3GL      CB     CG     HG      108.340    3.000
 3GL      CB     CG     OH      109.470    3.000
 3GL      CB     CG     CD      109.470    3.000
 3GL      HG     CG     OH      109.470    3.000
 3GL      HG     CG     CD      108.810    3.000
 3GL      OH     CG     CD      109.470    3.000
 3GL      CG     OH     HH      109.470    3.000
 3GL      CG     CD     OE1     118.500    3.000
 3GL      CG     CD     OE2     118.500    3.000
 3GL      OE1    CD     OE2     123.000    3.000
 3GL      CA     C      O       118.500    3.000
 3GL      CA     C      OXT     118.500    3.000
 3GL      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
 3GL      var_1    HN2    N      CA     C        175.000   20.000   1
 3GL      var_2    N      CA     CB     CG       -64.973   20.000   3
 3GL      var_3    CA     CB     CG     CD       175.002   20.000   3
 3GL      var_4    CB     CG     OH     HH       -59.950   20.000   1
 3GL      var_5    CB     CG     CD     OE2      114.999   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
 3GL      chir_01  CA     N      C      CB        positiv
 3GL      chir_02  CG     CB     OH     CD        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
 3GL      plan-1    N         0.020
 3GL      plan-1    CA        0.020
 3GL      plan-1    HN1       0.020
 3GL      plan-1    HN2       0.020
 3GL      plan-2    C         0.020
 3GL      plan-2    CA        0.020
 3GL      plan-2    O         0.020
 3GL      plan-2    OXT       0.020
 3GL      plan-3    CD        0.020
 3GL      plan-3    CG        0.020
 3GL      plan-3    OE1       0.020
 3GL      plan-3    OE2       0.020
# ------------------------------------------------------
