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
TQQ      TQQ '(S)-2-AMINO-3-(6,7-DIHYDRO-6-IMINO-7' peptide            27  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TQQ
#
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
 TQQ           N      N    NH2       0.000      0.000    0.000    0.000
 TQQ           HN1    H    H         0.000      0.501    0.851   -0.207
 TQQ           HN2    H    H         0.000      0.404   -0.896   -0.226
 TQQ           CA     C    CH1       0.000     -1.299    0.065    0.621
 TQQ           HA     H    H         0.000     -2.040   -0.297   -0.106
 TQQ           CB     C    CH2       0.000     -1.359   -0.858    1.862
 TQQ           HB2    H    H         0.000     -0.608   -0.496    2.567
 TQQ           HB3    H    H         0.000     -1.089   -1.862    1.527
 TQQ           CG     C    CR5       0.000     -2.678   -0.896    2.523
 TQQ           CD2    C    CR56      0.000     -3.747   -1.774    2.255
 TQQ           CE3    C    CR16      0.000     -3.873   -2.835    1.319
 TQQ           HE3    H    H         0.000     -3.040   -3.062    0.666
 TQQ           CZ3    C    CR16      0.000     -4.997   -3.563    1.221
 TQQ           HZ3    H    H         0.000     -5.058   -4.365    0.496
 TQQ           CH2    C    CR6       0.000     -6.161   -3.272    2.108
 TQQ           N2     N    N         0.000     -7.274   -3.927    2.074
 TQQ           HN20   H    H         0.000     -7.964   -3.682    2.668
 TQQ           CZ2    C    CR6       0.000     -6.056   -2.142    3.122
 TQQ           O2     O    O         0.000     -7.003   -1.897    3.854
 TQQ           CE2    C    CR56      0.000     -4.791   -1.464    3.099
 TQQ           NE1    N    NR15      0.000     -4.384   -0.413    3.878
 TQQ           HNE1   H    H         0.000     -4.958    0.046    4.615
 TQQ           CD1    C    CR15      0.000     -3.101   -0.060    3.535
 TQQ           HD1    H    H         0.000     -2.521    0.738    3.983
 TQQ           C      C    C         0.000     -1.662    1.497    0.985
 TQQ           O      O    OC       -0.500     -0.817    2.339    1.364
 TQQ           OXT    O    OC       -0.500     -2.876    1.777    0.871
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
 TQQ      N      n/a    CA     START
 TQQ      HN1    N      .      .
 TQQ      HN2    N      .      .
 TQQ      CA     N      C      .
 TQQ      HA     CA     .      .
 TQQ      CB     CA     CG     .
 TQQ      HB2    CB     .      .
 TQQ      HB3    CB     .      .
 TQQ      CG     CB     CD2    .
 TQQ      CD2    CG     CE3    .
 TQQ      CE3    CD2    CZ3    .
 TQQ      HE3    CE3    .      .
 TQQ      CZ3    CE3    CH2    .
 TQQ      HZ3    CZ3    .      .
 TQQ      CH2    CZ3    CZ2    .
 TQQ      N2     CH2    HN20   .
 TQQ      HN20   N2     .      .
 TQQ      CZ2    CH2    CE2    .
 TQQ      O2     CZ2    .      .
 TQQ      CE2    CZ2    NE1    .
 TQQ      NE1    CE2    CD1    .
 TQQ      HNE1   NE1    .      .
 TQQ      CD1    NE1    HD1    .
 TQQ      HD1    CD1    .      .
 TQQ      C      CA     .      END
 TQQ      O      C      .      .
 TQQ      OXT    C      .      .
 TQQ      CG     CD1    .    ADD
 TQQ      CD2    CE2    .    ADD
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
 TQQ      CA     N         single      1.450    0.020
 TQQ      C      CA        single      1.500    0.020
 TQQ      CB     CA        single      1.524    0.020
 TQQ      HA     CA        single      1.099    0.020
 TQQ      O      C         deloc       1.250    0.020
 TQQ      OXT    C         deloc       1.250    0.020
 TQQ      CG     CB        single      1.510    0.020
 TQQ      HB2    CB        single      1.092    0.020
 TQQ      HB3    CB        single      1.092    0.020
 TQQ      CG     CD1       double      1.387    0.020
 TQQ      CD2    CG        single      1.490    0.020
 TQQ      CD1    NE1       single      1.350    0.020
 TQQ      HD1    CD1       single      1.083    0.020
 TQQ      CD2    CE2       double      1.490    0.020
 TQQ      CE3    CD2       single      1.390    0.020
 TQQ      NE1    CE2       single      1.340    0.020
 TQQ      CE2    CZ2       single      1.490    0.020
 TQQ      CZ3    CE3       double      1.390    0.020
 TQQ      HE3    CE3       single      1.083    0.020
 TQQ      CZ2    CH2       single      1.487    0.020
 TQQ      O2     CZ2       double      1.250    0.020
 TQQ      CH2    CZ3       single      1.390    0.020
 TQQ      HZ3    CZ3       single      1.083    0.020
 TQQ      N2     CH2       double      1.355    0.020
 TQQ      HN1    N         single      1.010    0.020
 TQQ      HN2    N         single      1.010    0.020
 TQQ      HNE1   NE1       single      1.040    0.020
 TQQ      HN20   N2        single      0.954    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
 TQQ      HN1    N      HN2     120.000    3.000
 TQQ      HN1    N      CA      120.000    3.000
 TQQ      HN2    N      CA      120.000    3.000
 TQQ      N      CA     HA      109.470    3.000
 TQQ      N      CA     CB      109.470    3.000
 TQQ      N      CA     C       109.470    3.000
 TQQ      HA     CA     CB      108.340    3.000
 TQQ      HA     CA     C       108.810    3.000
 TQQ      CB     CA     C       109.470    3.000
 TQQ      CA     CB     HB2     109.470    3.000
 TQQ      CA     CB     HB3     109.470    3.000
 TQQ      CA     CB     CG      109.470    3.000
 TQQ      HB2    CB     HB3     107.900    3.000
 TQQ      HB2    CB     CG      109.470    3.000
 TQQ      HB3    CB     CG      109.470    3.000
 TQQ      CB     CG     CD2     126.000    3.000
 TQQ      CB     CG     CD1     126.000    3.000
 TQQ      CD2    CG     CD1     108.000    3.000
 TQQ      CG     CD2    CE3     126.000    3.000
 TQQ      CG     CD2    CE2     108.000    3.000
 TQQ      CE3    CD2    CE2     120.000    3.000
 TQQ      CD2    CE3    HE3     120.000    3.000
 TQQ      CD2    CE3    CZ3     120.000    3.000
 TQQ      HE3    CE3    CZ3     120.000    3.000
 TQQ      CE3    CZ3    HZ3     120.000    3.000
 TQQ      CE3    CZ3    CH2     120.000    3.000
 TQQ      HZ3    CZ3    CH2     120.000    3.000
 TQQ      CZ3    CH2    N2      120.000    3.000
 TQQ      CZ3    CH2    CZ2     120.000    3.000
 TQQ      N2     CH2    CZ2     120.000    3.000
 TQQ      CH2    N2     HN20    120.000    3.000
 TQQ      CH2    CZ2    O2      120.000    3.000
 TQQ      CH2    CZ2    CE2     120.000    3.000
 TQQ      O2     CZ2    CE2     120.000    3.000
 TQQ      CZ2    CE2    NE1     132.000    3.000
 TQQ      CZ2    CE2    CD2     120.000    3.000
 TQQ      NE1    CE2    CD2     108.000    3.000
 TQQ      CE2    NE1    HNE1    126.000    3.000
 TQQ      CE2    NE1    CD1     108.000    3.000
 TQQ      HNE1   NE1    CD1     126.000    3.000
 TQQ      NE1    CD1    HD1     126.000    3.000
 TQQ      NE1    CD1    CG      108.000    3.000
 TQQ      HD1    CD1    CG      126.000    3.000
 TQQ      CA     C      O       118.500    3.000
 TQQ      CA     C      OXT     118.500    3.000
 TQQ      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
 TQQ      var_1    HN2    N      CA     C        175.000   20.000   1
 TQQ      var_2    N      CA     CB     CG      -177.388   20.000   3
 TQQ      var_3    CA     CB     CG     CD2       89.988   20.000   2
 TQQ      CONST_1  CB     CG     CD1    NE1      180.000    0.000   0
 TQQ      CONST_2  CB     CG     CD2    CE3        0.000    0.000   0
 TQQ      CONST_3  CG     CD2    CE2    CZ2      180.000    0.000   0
 TQQ      CONST_4  CG     CD2    CE3    CZ3      180.000    0.000   0
 TQQ      CONST_5  CD2    CE3    CZ3    CH2        0.000    0.000   0
 TQQ      CONST_6  CE3    CZ3    CH2    CZ2        0.000    0.000   0
 TQQ      CONST_7  CZ3    CH2    N2     HN20     180.000    0.000   0
 TQQ      CONST_8  CZ3    CH2    CZ2    CE2        0.000    0.000   0
 TQQ      CONST_9  CH2    CZ2    CE2    NE1      180.000    0.000   0
 TQQ      CONST_10 CZ2    CE2    NE1    CD1      180.000    0.000   0
 TQQ      CONST_11 CE2    NE1    CD1    CG         0.000    0.000   0
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
 TQQ      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
 TQQ      plan-1    N         0.020
 TQQ      plan-1    CA        0.020
 TQQ      plan-1    HN1       0.020
 TQQ      plan-1    HN2       0.020
 TQQ      plan-2    C         0.020
 TQQ      plan-2    CA        0.020
 TQQ      plan-2    O         0.020
 TQQ      plan-2    OXT       0.020
 TQQ      plan-3    CG        0.020
 TQQ      plan-3    CB        0.020
 TQQ      plan-3    CD1       0.020
 TQQ      plan-3    CD2       0.020
 TQQ      plan-3    NE1       0.020
 TQQ      plan-3    HD1       0.020
 TQQ      plan-3    CE2       0.020
 TQQ      plan-3    CE3       0.020
 TQQ      plan-3    CZ2       0.020
 TQQ      plan-3    CZ3       0.020
 TQQ      plan-3    CH2       0.020
 TQQ      plan-3    HNE1      0.020
 TQQ      plan-3    HE3       0.020
 TQQ      plan-3    O2        0.020
 TQQ      plan-3    HZ3       0.020
 TQQ      plan-3    N2        0.020
 TQQ      plan-3    HN20      0.020
# ------------------------------------------------------
