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
TPQ      TPQ '5-(2-CARBOXY-2-AMINOETHYL)-2-HYDROXY' peptide            23  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TPQ
#
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
 TPQ           N      N    NH2       0.000      0.000    0.000    0.000
 TPQ           HN1    H    H         0.000      0.748    0.559   -0.390
 TPQ           HN2    H    H         0.000      0.220   -0.857    0.492
 TPQ           CA     C    CH1       0.000     -1.390    0.428   -0.146
 TPQ           HA     H    H         0.000     -1.918   -0.277   -0.803
 TPQ           CB     C    CH2       0.000     -2.082    0.454    1.222
 TPQ           HB2    H    H         0.000     -1.526    1.136    1.869
 TPQ           HB3    H    H         0.000     -2.044   -0.554    1.640
 TPQ           C1     C    CR6       0.000     -3.507    0.904    1.126
 TPQ           C6     C    CR16      0.000     -3.877    2.180    1.286
 TPQ           H6     H    H         0.000     -3.116    2.922    1.494
 TPQ           C5     C    CR6       0.000     -5.287    2.611    1.190
 TPQ           C4     C    CR6       0.000     -6.302    1.573    0.902
 TPQ           O4     O    OH1       0.000     -7.613    1.992    0.812
 TPQ           HO4    H    H         0.000     -7.684    2.703    0.159
 TPQ           C3     C    CR16      0.000     -5.941    0.296    0.740
 TPQ           H3     H    H         0.000     -6.704   -0.443    0.530
 TPQ           C2     C    CR6       0.000     -4.530   -0.136    0.840
 TPQ           O2     O    O         0.000     -4.232   -1.317    0.690
 TPQ           O5     O    O         0.000     -5.594    3.788    1.345
 TPQ           C      C    C         0.000     -1.348    1.794   -0.812
 TPQ           O      O    OC       -0.500     -0.442    2.644   -0.659
 TPQ           OXT    O    OC       -0.500     -2.337    1.985   -1.553
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
 TPQ      N      n/a    CA     START
 TPQ      HN1    N      .      .
 TPQ      HN2    N      .      .
 TPQ      CA     N      C      .
 TPQ      HA     CA     .      .
 TPQ      CB     CA     C1     .
 TPQ      HB2    CB     .      .
 TPQ      HB3    CB     .      .
 TPQ      C1     CB     C6     .
 TPQ      C6     C1     C5     .
 TPQ      H6     C6     .      .
 TPQ      C5     C6     O5     .
 TPQ      C4     C5     C3     .
 TPQ      O4     C4     HO4    .
 TPQ      HO4    O4     .      .
 TPQ      C3     C4     C2     .
 TPQ      H3     C3     .      .
 TPQ      C2     C3     O2     .
 TPQ      O2     C2     .      .
 TPQ      O5     C5     .      .
 TPQ      C      CA     .      END
 TPQ      O      C      .      .
 TPQ      OXT    C      .      .
 TPQ      C1     C2     .    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
 TPQ      CA     N         single      1.450    0.020
 TPQ      CB     CA        single      1.524    0.020
 TPQ      C      CA        single      1.500    0.020
 TPQ      HA     CA        single      1.099    0.020
 TPQ      C1     CB        single      1.511    0.020
 TPQ      HB2    CB        single      1.092    0.020
 TPQ      HB3    CB        single      1.092    0.020
 TPQ      O      C         deloc       1.250    0.020
 TPQ      OXT    C         deloc       1.250    0.020
 TPQ      C1     C2        single      1.487    0.020
 TPQ      C6     C1        double      1.390    0.020
 TPQ      O2     C2        double      1.250    0.020
 TPQ      C2     C3        single      1.390    0.020
 TPQ      C3     C4        double      1.390    0.020
 TPQ      H3     C3        single      1.083    0.020
 TPQ      O4     C4        single      1.362    0.020
 TPQ      C4     C5        single      1.487    0.020
 TPQ      HO4    O4        single      0.967    0.020
 TPQ      O5     C5        double      1.250    0.020
 TPQ      C5     C6        single      1.390    0.020
 TPQ      H6     C6        single      1.083    0.020
 TPQ      HN1    N         single      1.010    0.020
 TPQ      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
 TPQ      HN1    N      HN2     120.000    3.000
 TPQ      HN1    N      CA      120.000    3.000
 TPQ      HN2    N      CA      120.000    3.000
 TPQ      N      CA     HA      109.470    3.000
 TPQ      N      CA     CB      109.470    3.000
 TPQ      N      CA     C       109.470    3.000
 TPQ      HA     CA     CB      108.340    3.000
 TPQ      HA     CA     C       108.810    3.000
 TPQ      CB     CA     C       109.470    3.000
 TPQ      CA     CB     HB2     109.470    3.000
 TPQ      CA     CB     HB3     109.470    3.000
 TPQ      CA     CB     C1      109.470    3.000
 TPQ      HB2    CB     HB3     107.900    3.000
 TPQ      HB2    CB     C1      109.470    3.000
 TPQ      HB3    CB     C1      109.470    3.000
 TPQ      CB     C1     C6      120.000    3.000
 TPQ      CB     C1     C2      120.000    3.000
 TPQ      C6     C1     C2      120.000    3.000
 TPQ      C1     C6     H6      120.000    3.000
 TPQ      C1     C6     C5      120.000    3.000
 TPQ      H6     C6     C5      120.000    3.000
 TPQ      C6     C5     C4      120.000    3.000
 TPQ      C6     C5     O5      120.000    3.000
 TPQ      C4     C5     O5      120.000    3.000
 TPQ      C5     C4     O4      120.000    3.000
 TPQ      C5     C4     C3      120.000    3.000
 TPQ      O4     C4     C3      120.000    3.000
 TPQ      C4     O4     HO4     109.470    3.000
 TPQ      C4     C3     H3      120.000    3.000
 TPQ      C4     C3     C2      120.000    3.000
 TPQ      H3     C3     C2      120.000    3.000
 TPQ      C3     C2     O2      120.000    3.000
 TPQ      C3     C2     C1      120.000    3.000
 TPQ      O2     C2     C1      120.000    3.000
 TPQ      CA     C      O       118.500    3.000
 TPQ      CA     C      OXT     118.500    3.000
 TPQ      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
 TPQ      var_1    HN2    N      CA     C        175.000   20.000   1
 TPQ      var_2    N      CA     CB     C1       179.326   20.000   3
 TPQ      var_3    CA     CB     C1     C6       -93.203   20.000   2
 TPQ      CONST_1  CB     C1     C2     C3       180.000    0.000   0
 TPQ      CONST_2  CB     C1     C6     C5       180.000    0.000   0
 TPQ      CONST_3  C1     C6     C5     O5       180.000    0.000   0
 TPQ      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 TPQ      var_4    C5     C4     O4     HO4       54.715   20.000   1
 TPQ      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 TPQ      CONST_6  C4     C3     C2     O2       180.000    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
 TPQ      chir_01  CA     N      CB     C         negativ
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
 TPQ      plan-1    N         0.020
 TPQ      plan-1    CA        0.020
 TPQ      plan-1    HN1       0.020
 TPQ      plan-1    HN2       0.020
 TPQ      plan-2    C         0.020
 TPQ      plan-2    CA        0.020
 TPQ      plan-2    O         0.020
 TPQ      plan-2    OXT       0.020
 TPQ      plan-3    C1        0.020
 TPQ      plan-3    CB        0.020
 TPQ      plan-3    C2        0.020
 TPQ      plan-3    C6        0.020
 TPQ      plan-3    C3        0.020
 TPQ      plan-3    C4        0.020
 TPQ      plan-3    C5        0.020
 TPQ      plan-3    O2        0.020
 TPQ      plan-3    H3        0.020
 TPQ      plan-3    O4        0.020
 TPQ      plan-3    O5        0.020
 TPQ      plan-3    H6        0.020
# ------------------------------------------------------
