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
DIR      DIR '3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AM' peptide            20  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DIR
#
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
 DIR           N      N    NH2       0.000      0.000    0.000    0.000
 DIR           HN1    H    H         0.000      0.859   -0.196   -0.500
 DIR           HN2    H    H         0.000     -0.320    0.958    0.082
 DIR           CA     C    CH1       0.000     -0.774   -1.094    0.601
 DIR           HA     H    H         0.000     -0.776   -0.984    1.694
 DIR           CB     C    CH2       0.000     -2.213   -1.045    0.080
 DIR           HB2    H    H         0.000     -2.811   -1.803    0.592
 DIR           HB3    H    H         0.000     -2.218   -1.244   -0.993
 DIR           NG     N    NH1       0.000     -2.780    0.281    0.336
 DIR           HNG    H    H         0.000     -2.224    0.989    0.794
 DIR           CD     C    C         0.000     -4.075    0.564   -0.049
 DIR           NH2    N    NH2       0.000     -4.836   -0.404   -0.673
 DIR           HH22   H    H         0.000     -4.455   -1.332   -0.855
 DIR           HH21   H    H         0.000     -5.793   -0.210   -0.963
 DIR           NH1    N    N         0.000     -4.579    1.741    0.177
 DIR           OH1    O    OH1       0.000     -5.907    2.030   -0.217
 DIR           HH1    H    H         0.000     -6.128    2.943    0.021
 DIR           C      C    C         0.000     -0.150   -2.414    0.230
 DIR           OXT    O    OC       -0.500     -0.397   -3.435    0.910
 DIR           O      O    OC       -0.500      0.615   -2.490   -0.756
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
 DIR      N      n/a    CA     START
 DIR      HN1    N      .      .
 DIR      HN2    N      .      .
 DIR      CA     N      C      .
 DIR      HA     CA     .      .
 DIR      CB     CA     NG     .
 DIR      HB2    CB     .      .
 DIR      HB3    CB     .      .
 DIR      NG     CB     CD     .
 DIR      HNG    NG     .      .
 DIR      CD     NG     NH1    .
 DIR      NH2    CD     HH21   .
 DIR      HH22   NH2    .      .
 DIR      HH21   NH2    .      .
 DIR      NH1    CD     OH1    .
 DIR      OH1    NH1    HH1    .
 DIR      HH1    OH1    .      .
 DIR      C      CA     .      END
 DIR      OXT    C      .      .
 DIR      O      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
 DIR      CB     CA        single      1.524    0.020
 DIR      CA     N         single      1.450    0.020
 DIR      C      CA        single      1.500    0.020
 DIR      HA     CA        single      1.099    0.020
 DIR      NG     CB        single      1.450    0.020
 DIR      HB2    CB        single      1.092    0.020
 DIR      HB3    CB        single      1.092    0.020
 DIR      OXT    C         deloc       1.250    0.020
 DIR      O      C         deloc       1.250    0.020
 DIR      CD     NG        single      1.330    0.020
 DIR      NH1    CD        double      1.260    0.020
 DIR      NH2    CD        single      1.332    0.020
 DIR      OH1    NH1       single      1.392    0.020
 DIR      HH1    OH1       single      0.967    0.020
 DIR      HN1    N         single      1.010    0.020
 DIR      HN2    N         single      1.010    0.020
 DIR      HNG    NG        single      1.010    0.020
 DIR      HH21   NH2       single      1.010    0.020
 DIR      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
 DIR      HN1    N      HN2     120.000    3.000
 DIR      HN1    N      CA      120.000    3.000
 DIR      HN2    N      CA      120.000    3.000
 DIR      N      CA     HA      109.470    3.000
 DIR      N      CA     CB      109.470    3.000
 DIR      N      CA     C       109.470    3.000
 DIR      HA     CA     CB      108.340    3.000
 DIR      HA     CA     C       108.810    3.000
 DIR      CB     CA     C       109.470    3.000
 DIR      CA     CB     HB2     109.470    3.000
 DIR      CA     CB     HB3     109.470    3.000
 DIR      CA     CB     NG      110.000    3.000
 DIR      HB2    CB     HB3     107.900    3.000
 DIR      HB2    CB     NG      109.470    3.000
 DIR      HB3    CB     NG      109.470    3.000
 DIR      CB     NG     HNG     118.500    3.000
 DIR      CB     NG     CD      121.500    3.000
 DIR      HNG    NG     CD      120.000    3.000
 DIR      NG     CD     NH2     120.000    3.000
 DIR      NG     CD     NH1     120.000    3.000
 DIR      NH2    CD     NH1     120.000    3.000
 DIR      CD     NH2    HH22    120.000    3.000
 DIR      CD     NH2    HH21    120.000    3.000
 DIR      HH22   NH2    HH21    120.000    3.000
 DIR      CD     NH1    OH1     120.000    3.000
 DIR      NH1    OH1    HH1     109.470    3.000
 DIR      CA     C      OXT     118.500    3.000
 DIR      CA     C      O       118.500    3.000
 DIR      OXT    C      O       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
 DIR      var_1    HN2    N      CA     C        175.000   20.000   1
 DIR      var_2    N      CA     CB     NG       -54.997   20.000   3
 DIR      var_3    CA     CB     NG     CD       179.953   20.000   3
 DIR      CONST_1  CB     NG     CD     NH1      180.000    0.000   0
 DIR      CONST_2  NG     CD     NH2    HH21     180.000    0.000   0
 DIR      CONST_3  NG     CD     NH1    OH1      180.000    0.000   0
 DIR      var_4    CD     NH1    OH1    HH1      179.998   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
 DIR      chir_01  CA     CB     N      C         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
 DIR      plan-1    N         0.020
 DIR      plan-1    CA        0.020
 DIR      plan-1    HN1       0.020
 DIR      plan-1    HN2       0.020
 DIR      plan-2    C         0.020
 DIR      plan-2    CA        0.020
 DIR      plan-2    OXT       0.020
 DIR      plan-2    O         0.020
 DIR      plan-3    NG        0.020
 DIR      plan-3    CB        0.020
 DIR      plan-3    CD        0.020
 DIR      plan-3    HNG       0.020
 DIR      plan-4    CD        0.020
 DIR      plan-4    NG        0.020
 DIR      plan-4    NH1       0.020
 DIR      plan-4    NH2       0.020
 DIR      plan-4    OH1       0.020
 DIR      plan-4    HNG       0.020
 DIR      plan-4    HH22      0.020
 DIR      plan-4    HH21      0.020
 DIR      plan-5    NH2       0.020
 DIR      plan-5    CD        0.020
 DIR      plan-5    HH21      0.020
 DIR      plan-5    HH22      0.020
# ------------------------------------------------------
