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
KTH      KTH '2-KETOTHIAZOLE                      ' non-polymer        10   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KTH
#
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
 KTH           O2     O    O         0.000      0.000    0.000    0.000
 KTH           "C2'"  C    C1        0.000     -1.156   -0.001   -0.369
 KTH           "H2'"  H    H         0.000     -1.385   -0.001   -1.421
 KTH           C2     C    CR5       0.000     -2.238    0.000    0.616
 KTH           S1     S    S2        0.000     -4.005    0.000    0.355
 KTH           N3     N    NRD5      0.000     -2.169   -0.003    1.944
 KTH           C4     C    CR15      0.000     -3.264    0.002    2.652
 KTH           H4     H    H         0.000     -3.211    0.007    3.734
 KTH           C5     C    CR15      0.000     -4.478    0.001    2.026
 KTH           H5     H    H         0.000     -5.472    0.002    2.457
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
 KTH      O2     n/a    "C2'"  START
 KTH      "C2'"  O2     C2     .
 KTH      "H2'"  "C2'"  .      .
 KTH      C2     "C2'"  N3     .
 KTH      S1     C2     .      .
 KTH      N3     C2     C4     .
 KTH      C4     N3     C5     .
 KTH      H4     C4     .      .
 KTH      C5     C4     H5     .
 KTH      H5     C5     .      END
 KTH      S1     C5     .    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
 KTH      S1     C5        single      1.745    0.020
 KTH      S1     C2        single      1.745    0.020
 KTH      "C2'"  O2        double      1.220    0.020
 KTH      C5     C4        double      1.380    0.020
 KTH      H5     C5        single      1.083    0.020
 KTH      C2     "C2'"     single      1.483    0.020
 KTH      N3     C2        double      1.350    0.020
 KTH      "H2'"  "C2'"     single      1.077    0.020
 KTH      C4     N3        single      1.350    0.020
 KTH      H4     C4        single      1.083    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
 KTH      O2     "C2'"  "H2'"   123.000    3.000
 KTH      O2     "C2'"  C2      120.000    3.000
 KTH      "H2'"  "C2'"  C2      120.000    3.000
 KTH      "C2'"  C2     S1      108.000    3.000
 KTH      "C2'"  C2     N3      108.000    3.000
 KTH      S1     C2     N3      108.000    3.000
 KTH      C2     S1     C5       97.421    3.000
 KTH      C2     N3     C4      108.000    3.000
 KTH      N3     C4     H4      126.000    3.000
 KTH      N3     C4     C5      108.000    3.000
 KTH      H4     C4     C5      126.000    3.000
 KTH      C4     C5     H5      126.000    3.000
 KTH      C4     C5     S1      108.000    3.000
 KTH      H5     C5     S1      108.000    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
 KTH      var_1    O2     "C2'"  C2     N3        -0.222   20.000   1
 KTH      CONST_1  "C2'"  C2     S1     C5       180.000    0.000   0
 KTH      CONST_2  C2     S1     C5     C4         0.000    0.000   0
 KTH      CONST_3  "C2'"  C2     N3     C4       180.000    0.000   0
 KTH      CONST_4  C2     N3     C4     C5         0.000    0.000   0
 KTH      CONST_5  N3     C4     C5     S1         0.000    0.000   0
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
 KTH      plan-1    C5        0.020
 KTH      plan-1    S1        0.020
 KTH      plan-1    C4        0.020
 KTH      plan-1    H5        0.020
 KTH      plan-1    C2        0.020
 KTH      plan-1    N3        0.020
 KTH      plan-1    "C2'"     0.020
 KTH      plan-1    H4        0.020
 KTH      plan-1    "H2'"     0.020
 KTH      plan-2    "C2'"     0.020
 KTH      plan-2    O2        0.020
 KTH      plan-2    C2        0.020
 KTH      plan-2    "H2'"     0.020
# ------------------------------------------------------
