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
UNK      UNK 'UNKNOWN                             ' peptide            15   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UNK
#
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
 UNK           N      N    NH2       0.000      0.000    0.000    0.000
 UNK           HN1    H    H         0.000     -0.564    0.809   -0.210
 UNK           HN2    H    H         0.000     -0.060   -0.441    0.905
 UNK           CA     C    CH1       0.000      0.895   -0.529   -0.998
 UNK           HA     H    H         0.000      1.919   -0.348   -0.640
 UNK           CB     C    CH2       0.000      0.735   -2.045   -1.150
 UNK           HB1    H    H         0.000      0.845   -2.477   -0.153
 UNK           HB2    H    H         0.000      1.553   -2.389   -1.786
 UNK           CG     C    CH3       0.000     -0.596   -2.483   -1.751
 UNK           HG3    H    H         0.000     -0.698   -2.074   -2.723
 UNK           HG2    H    H         0.000     -0.629   -3.541   -1.810
 UNK           HG1    H    H         0.000     -1.392   -2.140   -1.140
 UNK           C      C    C         0.000      0.756    0.191   -2.328
 UNK           O      O    OC       -0.500     -0.105    1.070   -2.555
 UNK           OXT    O    OC       -0.500      1.597   -0.174   -3.178
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
 UNK      N      n/a    CA     START
 UNK      HN1    N      .      .
 UNK      HN2    N      .      .
 UNK      CA     N      C      .
 UNK      HA     CA     .      .
 UNK      CB     CA     CG     .
 UNK      HB1    CB     .      .
 UNK      HB2    CB     .      .
 UNK      CG     CB     HG1    .
 UNK      HG3    CG     .      .
 UNK      HG2    CG     .      .
 UNK      HG1    CG     .      .
 UNK      C      CA     .      END
 UNK      O      C      .      .
 UNK      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
 UNK      CA     N         single      1.450    0.020
 UNK      C      CA        single      1.500    0.020
 UNK      CB     CA        single      1.524    0.020
 UNK      HA     CA        single      1.099    0.020
 UNK      O      C         deloc       1.250    0.020
 UNK      OXT    C         deloc       1.250    0.020
 UNK      CG     CB        single      1.513    0.020
 UNK      HB1    CB        single      1.092    0.020
 UNK      HB2    CB        single      1.092    0.020
 UNK      HG1    CG        single      1.059    0.020
 UNK      HG2    CG        single      1.059    0.020
 UNK      HG3    CG        single      1.059    0.020
 UNK      HN1    N         single      1.010    0.020
 UNK      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
 UNK      HN1    N      HN2     120.000    3.000
 UNK      HN1    N      CA      120.000    3.000
 UNK      HN2    N      CA      120.000    3.000
 UNK      N      CA     HA      109.470    3.000
 UNK      N      CA     CB      109.470    3.000
 UNK      N      CA     C       109.470    3.000
 UNK      HA     CA     CB      108.340    3.000
 UNK      HA     CA     C       108.810    3.000
 UNK      CB     CA     C       109.470    3.000
 UNK      CA     CB     HB1     109.470    3.000
 UNK      CA     CB     HB2     109.470    3.000
 UNK      CA     CB     CG      111.000    3.000
 UNK      HB1    CB     HB2     107.900    3.000
 UNK      HB1    CB     CG      109.470    3.000
 UNK      HB2    CB     CG      109.470    3.000
 UNK      CB     CG     HG3     109.470    3.000
 UNK      CB     CG     HG2     109.470    3.000
 UNK      CB     CG     HG1     109.470    3.000
 UNK      HG3    CG     HG2     109.470    3.000
 UNK      HG3    CG     HG1     109.470    3.000
 UNK      HG2    CG     HG1     109.470    3.000
 UNK      CA     C      O       118.500    3.000
 UNK      CA     C      OXT     118.500    3.000
 UNK      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
 UNK      var_1    HN2    N      CA     C        175.000   20.000   1
 UNK      var_2    N      CA     CB     CG        68.098   20.000   3
 UNK      var_3    CA     CB     CG     HG1      -59.326   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
 UNK      chir_01  CA     N      C      CB        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
 UNK      plan-1    N         0.020
 UNK      plan-1    CA        0.020
 UNK      plan-1    HN1       0.020
 UNK      plan-1    HN2       0.020
 UNK      plan-2    C         0.020
 UNK      plan-2    CA        0.020
 UNK      plan-2    O         0.020
 UNK      plan-2    OXT       0.020
# ------------------------------------------------------
