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
ZUK      ZUK '5-pyrimidin-2-yl-D-norvaline        ' peptide            26  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZUK
#
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
 ZUK           N      N    NH2       0.000      0.000    0.000    0.000
 ZUK           HN1    H    H         0.000      0.886    0.283    0.401
 ZUK           HN2    H    H         0.000     -0.497    0.641   -0.607
 ZUK           CA     C    CH1       0.000     -0.558   -1.327    0.296
 ZUK           HA     H    H         0.000     -0.761   -1.857   -0.646
 ZUK           CB     C    CH2       0.000     -1.862   -1.168    1.082
 ZUK           HB     H    H         0.000     -1.677   -0.565    1.973
 ZUK           HBA    H    H         0.000     -2.229   -2.152    1.379
 ZUK           CG     C    CH2       0.000     -2.906   -0.475    0.203
 ZUK           HG     H    H         0.000     -3.089   -1.079   -0.689
 ZUK           HGA    H    H         0.000     -2.537    0.508   -0.094
 ZUK           CD     C    CH2       0.000     -4.209   -0.317    0.989
 ZUK           HD     H    H         0.000     -4.025    0.286    1.881
 ZUK           HDA    H    H         0.000     -4.577   -1.301    1.286
 ZUK           CE     C    CR6       0.000     -5.237    0.365    0.124
 ZUK           NZ2    N    NRD6      0.000     -5.323    1.681    0.145
 ZUK           CH2    C    CR16      0.000     -6.213    2.314   -0.601
 ZUK           HH2    H    H         0.000     -6.277    3.394   -0.580
 ZUK           CT     C    CR16      0.000     -7.063    1.576   -1.409
 ZUK           HT     H    H         0.000     -7.801    2.066   -2.032
 ZUK           CH1    C    CR16      0.000     -6.947    0.194   -1.400
 ZUK           HH1    H    H         0.000     -7.596   -0.416   -2.016
 ZUK           NZ1    N    NRD6      0.000     -6.031   -0.369   -0.628
 ZUK           C      C    C         0.000      0.430   -2.116    1.115
 ZUK           O      O    OC       -0.500      1.335   -1.524    1.744
 ZUK           OXT    O    OC       -0.500      0.348   -3.363    1.160
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
 ZUK      N      n/a    CA     START
 ZUK      HN1    N      .      .
 ZUK      HN2    N      .      .
 ZUK      CA     N      C      .
 ZUK      HA     CA     .      .
 ZUK      CB     CA     CG     .
 ZUK      HB     CB     .      .
 ZUK      HBA    CB     .      .
 ZUK      CG     CB     CD     .
 ZUK      HG     CG     .      .
 ZUK      HGA    CG     .      .
 ZUK      CD     CG     CE     .
 ZUK      HD     CD     .      .
 ZUK      HDA    CD     .      .
 ZUK      CE     CD     NZ2    .
 ZUK      NZ2    CE     CH2    .
 ZUK      CH2    NZ2    CT     .
 ZUK      HH2    CH2    .      .
 ZUK      CT     CH2    CH1    .
 ZUK      HT     CT     .      .
 ZUK      CH1    CT     NZ1    .
 ZUK      HH1    CH1    .      .
 ZUK      NZ1    CH1    .      .
 ZUK      C      CA     .      END
 ZUK      O      C      .      .
 ZUK      OXT    C      .      .
 ZUK      CE     NZ1    .    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
 ZUK      C      CA        single      1.500    0.020
 ZUK      CA     N         single      1.450    0.020
 ZUK      O      C         deloc       1.250    0.020
 ZUK      HA     CA        single      1.099    0.020
 ZUK      CB     CA        single      1.524    0.020
 ZUK      HBA    CB        single      1.092    0.020
 ZUK      CG     CB        single      1.524    0.020
 ZUK      HDA    CD        single      1.092    0.020
 ZUK      CE     CD        single      1.511    0.020
 ZUK      CE     NZ1       single      1.350    0.020
 ZUK      CD     CG        single      1.524    0.020
 ZUK      HGA    CG        single      1.092    0.020
 ZUK      CH1    CT        single      1.390    0.020
 ZUK      HT     CT        single      1.083    0.020
 ZUK      HH1    CH1       single      1.083    0.020
 ZUK      CT     CH2       double      1.390    0.020
 ZUK      OXT    C         deloc       1.250    0.020
 ZUK      NZ1    CH1       double      1.337    0.020
 ZUK      NZ2    CE        double      1.350    0.020
 ZUK      CH2    NZ2       single      1.337    0.020
 ZUK      HB     CB        single      1.092    0.020
 ZUK      HD     CD        single      1.092    0.020
 ZUK      HG     CG        single      1.092    0.020
 ZUK      HH2    CH2       single      1.083    0.020
 ZUK      HN1    N         single      1.010    0.020
 ZUK      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
 ZUK      HN1    N      HN2     120.000    3.000
 ZUK      HN1    N      CA      120.000    3.000
 ZUK      HN2    N      CA      120.000    3.000
 ZUK      N      CA     HA      109.470    3.000
 ZUK      N      CA     CB      109.470    3.000
 ZUK      N      CA     C       109.470    3.000
 ZUK      HA     CA     CB      108.340    3.000
 ZUK      HA     CA     C       108.810    3.000
 ZUK      CB     CA     C       109.470    3.000
 ZUK      CA     CB     HB      109.470    3.000
 ZUK      CA     CB     HBA     109.470    3.000
 ZUK      CA     CB     CG      111.000    3.000
 ZUK      HB     CB     HBA     107.900    3.000
 ZUK      HB     CB     CG      109.470    3.000
 ZUK      HBA    CB     CG      109.470    3.000
 ZUK      CB     CG     HG      109.470    3.000
 ZUK      CB     CG     HGA     109.470    3.000
 ZUK      CB     CG     CD      111.000    3.000
 ZUK      HG     CG     HGA     107.900    3.000
 ZUK      HG     CG     CD      109.470    3.000
 ZUK      HGA    CG     CD      109.470    3.000
 ZUK      CG     CD     HD      109.470    3.000
 ZUK      CG     CD     HDA     109.470    3.000
 ZUK      CG     CD     CE      109.470    3.000
 ZUK      HD     CD     HDA     107.900    3.000
 ZUK      HD     CD     CE      109.470    3.000
 ZUK      HDA    CD     CE      109.470    3.000
 ZUK      CD     CE     NZ2     120.000    3.000
 ZUK      CD     CE     NZ1     120.000    3.000
 ZUK      NZ2    CE     NZ1     120.000    3.000
 ZUK      CE     NZ2    CH2     120.000    3.000
 ZUK      NZ2    CH2    HH2     120.000    3.000
 ZUK      NZ2    CH2    CT      120.000    3.000
 ZUK      HH2    CH2    CT      120.000    3.000
 ZUK      CH2    CT     HT      120.000    3.000
 ZUK      CH2    CT     CH1     120.000    3.000
 ZUK      HT     CT     CH1     120.000    3.000
 ZUK      CT     CH1    HH1     120.000    3.000
 ZUK      CT     CH1    NZ1     120.000    3.000
 ZUK      HH1    CH1    NZ1     120.000    3.000
 ZUK      CH1    NZ1    CE      120.000    3.000
 ZUK      CA     C      O       118.500    3.000
 ZUK      CA     C      OXT     118.500    3.000
 ZUK      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
 ZUK      var_1    HN2    N      CA     C        175.000   20.000   1
 ZUK      var_2    N      CA     CB     CG        64.994   20.000   3
 ZUK      var_3    CA     CB     CG     CD       180.000   20.000   3
 ZUK      var_4    CB     CG     CD     CE       179.987   20.000   3
 ZUK      var_5    CG     CD     CE     NZ2      -90.278   20.000   2
 ZUK      CONST_1  CD     CE     NZ1    CH1      180.000    0.000   0
 ZUK      CONST_2  CD     CE     NZ2    CH2      180.000    0.000   0
 ZUK      CONST_3  CE     NZ2    CH2    CT         0.000    0.000   0
 ZUK      CONST_4  NZ2    CH2    CT     CH1        0.000    0.000   0
 ZUK      CONST_5  CH2    CT     CH1    NZ1        0.000    0.000   0
 ZUK      CONST_6  CT     CH1    NZ1    CE         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
 ZUK      chir_01  CA     C      N      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
 ZUK      plan-1    C         0.020
 ZUK      plan-1    O         0.020
 ZUK      plan-1    CA        0.020
 ZUK      plan-1    OXT       0.020
 ZUK      plan-2    N         0.020
 ZUK      plan-2    CA        0.020
 ZUK      plan-2    HN1       0.020
 ZUK      plan-2    HN2       0.020
 ZUK      plan-3    CE        0.020
 ZUK      plan-3    CD        0.020
 ZUK      plan-3    NZ1       0.020
 ZUK      plan-3    NZ2       0.020
 ZUK      plan-3    CT        0.020
 ZUK      plan-3    CH1       0.020
 ZUK      plan-3    CH2       0.020
 ZUK      plan-3    HT        0.020
 ZUK      plan-3    HH1       0.020
 ZUK      plan-3    HH2       0.020
# ------------------------------------------------------
