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
DPQ      DPQ '(S)-2-AMINO-3-(4-HYDROXY-3-OXOCYCLOH' peptide            24  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPQ
#
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
 DPQ           N      N    NH2       0.000      0.000    0.000    0.000
 DPQ           HN1    H    H         0.000      0.880    0.076   -0.497
 DPQ           HN2    H    H         0.000     -0.059    0.327    0.957
 DPQ           CA     C    CH1       0.000     -1.178   -0.578   -0.661
 DPQ           HA     H    H         0.000     -1.461   -1.512   -0.155
 DPQ           CB     C    CH2       0.000     -2.341    0.414   -0.588
 DPQ           HB1    H    H         0.000     -3.188    0.024   -1.156
 DPQ           HB2    H    H         0.000     -2.029    1.371   -1.012
 DPQ           CG     C    CR6       0.000     -2.745    0.609    0.851
 DPQ           CD2    C    CR16      0.000     -2.229    1.631    1.519
 DPQ           HD2    H    H         0.000     -1.541    2.311    1.032
 DPQ           CE2    C    CR6       0.000     -2.598    1.835    2.932
 DPQ           OE2    O    O         0.000     -2.396    2.898    3.488
 DPQ           CZ     C    CR6       0.000     -3.223    0.705    3.649
 DPQ           OH     O    OH1       0.000     -3.279    0.700    5.007
 DPQ           HH     H    H         0.000     -2.872    1.508    5.349
 DPQ           CE1    C    CR16      0.000     -3.726   -0.313    2.953
 DPQ           HE1    H    H         0.000     -4.167   -1.141    3.494
 DPQ           CD1    C    CH2       0.000     -3.708   -0.363    1.457
 DPQ           HD12   H    H         0.000     -4.718   -0.143    1.107
 DPQ           HD11   H    H         0.000     -3.435   -1.379    1.164
 DPQ           C      C    C         0.000     -0.853   -0.866   -2.104
 DPQ           O      O    OC       -0.500      0.111   -0.291   -2.655
 DPQ           OXT    O    OC       -0.500     -1.548   -1.682   -2.750
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
 DPQ      N      n/a    CA     START
 DPQ      HN1    N      .      .
 DPQ      HN2    N      .      .
 DPQ      CA     N      C      .
 DPQ      HA     CA     .      .
 DPQ      CB     CA     CG     .
 DPQ      HB1    CB     .      .
 DPQ      HB2    CB     .      .
 DPQ      CG     CB     CD2    .
 DPQ      CD2    CG     CE2    .
 DPQ      HD2    CD2    .      .
 DPQ      CE2    CD2    CZ     .
 DPQ      OE2    CE2    .      .
 DPQ      CZ     CE2    CE1    .
 DPQ      OH     CZ     HH     .
 DPQ      HH     OH     .      .
 DPQ      CE1    CZ     CD1    .
 DPQ      HE1    CE1    .      .
 DPQ      CD1    CE1    HD11   .
 DPQ      HD12   CD1    .      .
 DPQ      HD11   CD1    .      .
 DPQ      C      CA     .      END
 DPQ      O      C      .      .
 DPQ      OXT    C      .      .
 DPQ      CG     CD1    .    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
 DPQ      OE2    CE2       double      1.250    0.020
 DPQ      CA     N         single      1.450    0.020
 DPQ      C      CA        single      1.500    0.020
 DPQ      CB     CA        single      1.524    0.020
 DPQ      HA     CA        single      1.099    0.020
 DPQ      O      C         deloc       1.250    0.020
 DPQ      OXT    C         deloc       1.250    0.020
 DPQ      CG     CB        single      1.511    0.020
 DPQ      HB1    CB        single      1.092    0.020
 DPQ      HB2    CB        single      1.092    0.020
 DPQ      CG     CD1       single      1.511    0.020
 DPQ      CD2    CG        double      1.390    0.020
 DPQ      CD1    CE1       single      1.457    0.020
 DPQ      HD11   CD1       single      1.092    0.020
 DPQ      HD12   CD1       single      1.092    0.020
 DPQ      CE2    CD2       single      1.390    0.020
 DPQ      HD2    CD2       single      1.083    0.020
 DPQ      CE1    CZ        double      1.390    0.020
 DPQ      HE1    CE1       single      1.083    0.020
 DPQ      CZ     CE2       single      1.487    0.020
 DPQ      OH     CZ        single      1.362    0.020
 DPQ      HH     OH        single      0.967    0.020
 DPQ      HN1    N         single      1.010    0.020
 DPQ      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
 DPQ      HN1    N      HN2     120.000    3.000
 DPQ      HN1    N      CA      120.000    3.000
 DPQ      HN2    N      CA      120.000    3.000
 DPQ      N      CA     HA      109.470    3.000
 DPQ      N      CA     CB      109.470    3.000
 DPQ      N      CA     C       109.470    3.000
 DPQ      HA     CA     CB      108.340    3.000
 DPQ      HA     CA     C       108.810    3.000
 DPQ      CB     CA     C       109.470    3.000
 DPQ      CA     CB     HB1     109.470    3.000
 DPQ      CA     CB     HB2     109.470    3.000
 DPQ      CA     CB     CG      109.470    3.000
 DPQ      HB1    CB     HB2     107.900    3.000
 DPQ      HB1    CB     CG      109.470    3.000
 DPQ      HB2    CB     CG      109.470    3.000
 DPQ      CB     CG     CD2     120.000    3.000
 DPQ      CB     CG     CD1     120.000    3.000
 DPQ      CD2    CG     CD1     120.000    3.000
 DPQ      CG     CD2    HD2     120.000    3.000
 DPQ      CG     CD2    CE2     120.000    3.000
 DPQ      HD2    CD2    CE2     120.000    3.000
 DPQ      CD2    CE2    OE2     120.000    3.000
 DPQ      CD2    CE2    CZ      120.000    3.000
 DPQ      OE2    CE2    CZ      120.000    3.000
 DPQ      CE2    CZ     OH      120.000    3.000
 DPQ      CE2    CZ     CE1     120.000    3.000
 DPQ      OH     CZ     CE1     120.000    3.000
 DPQ      CZ     OH     HH      109.470    3.000
 DPQ      CZ     CE1    HE1     120.000    3.000
 DPQ      CZ     CE1    CD1     120.000    3.000
 DPQ      HE1    CE1    CD1     120.000    3.000
 DPQ      CE1    CD1    HD12    109.470    3.000
 DPQ      CE1    CD1    HD11    109.470    3.000
 DPQ      CE1    CD1    CG      109.500    3.000
 DPQ      HD12   CD1    HD11    107.900    3.000
 DPQ      HD12   CD1    CG      109.470    3.000
 DPQ      HD11   CD1    CG      109.470    3.000
 DPQ      CA     C      O       118.500    3.000
 DPQ      CA     C      OXT     118.500    3.000
 DPQ      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
 DPQ      var_1    HN2    N      CA     C        175.000   20.000   1
 DPQ      var_2    N      CA     CB     CG       -65.011   20.000   3
 DPQ      var_3    CA     CB     CG     CD2       94.773   20.000   2
 DPQ      CONST_1  CB     CG     CD1    CE1      150.000    0.000   0
 DPQ      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 DPQ      CONST_3  CG     CD2    CE2    CZ        30.000    0.000   0
 DPQ      CONST_4  CD2    CE2    CZ     CE1      -30.000    0.000   0
 DPQ      var_4    CE2    CZ     OH     HH         0.288   20.000   1
 DPQ      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 DPQ      CONST_6  CZ     CE1    CD1    CG        30.000    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
 DPQ      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
 DPQ      plan-1    N         0.020
 DPQ      plan-1    CA        0.020
 DPQ      plan-1    HN1       0.020
 DPQ      plan-1    HN2       0.020
 DPQ      plan-2    C         0.020
 DPQ      plan-2    CA        0.020
 DPQ      plan-2    O         0.020
 DPQ      plan-2    OXT       0.020
 DPQ      plan-3    CG        0.020
 DPQ      plan-3    CB        0.020
 DPQ      plan-3    CD1       0.020
 DPQ      plan-3    CD2       0.020
 DPQ      plan-3    CE1       0.020
 DPQ      plan-3    CE2       0.020
 DPQ      plan-3    CZ        0.020
 DPQ      plan-3    HD2       0.020
 DPQ      plan-3    HE1       0.020
 DPQ      plan-3    OE2       0.020
 DPQ      plan-3    OH        0.020
# ------------------------------------------------------
