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
GBD      GBD '4-HYDROXY-1,2,5-THIADIAZOLE-3-CARBOX' non-polymer        10   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GBD
#
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
 GBD           O11    O    OC       -0.500      0.000    0.000    0.000
 GBD           C1     C    C         0.000     -0.573   -0.009   -1.112
 GBD           O13    O    OC       -0.500      0.104   -0.028   -2.164
 GBD           C3     C    CR5       0.000     -2.046    0.002   -1.183
 GBD           C4     C    CR5       0.000     -2.832    0.019   -0.034
 GBD           O4     O    OH1       0.000     -2.310    0.028    1.219
 GBD           HO4    H    H         0.000     -2.149   -0.806    1.639
 GBD           N5     N    NRD5      0.000     -4.128    0.032   -0.268
 GBD           S1     S    S2        0.000     -4.214    0.010   -1.970
 GBD           N2     N    NRD5      0.000     -2.683   -0.008   -2.339
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
 GBD      O11    n/a    C1     START
 GBD      C1     O11    C3     .
 GBD      O13    C1     .      .
 GBD      C3     C1     C4     .
 GBD      C4     C3     N5     .
 GBD      O4     C4     HO4    .
 GBD      HO4    O4     .      .
 GBD      N5     C4     S1     .
 GBD      S1     N5     N2     .
 GBD      N2     S1     .      END
 GBD      C3     N2     .    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
 GBD      O13    C1        deloc       1.250    0.020
 GBD      C1     O11       deloc       1.250    0.020
 GBD      C3     C1        single      1.490    0.020
 GBD      C3     N2        double      1.350    0.020
 GBD      C4     C3        single      1.490    0.020
 GBD      N2     S1        single      1.702    0.020
 GBD      S1     N5        single      1.702    0.020
 GBD      O4     C4        single      1.480    0.020
 GBD      N5     C4        double      1.350    0.020
 GBD      HO4    O4        single      0.967    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
 GBD      O11    C1     O13     123.000    3.000
 GBD      O11    C1     C3      120.000    3.000
 GBD      O13    C1     C3      120.000    3.000
 GBD      C1     C3     C4      117.000    3.000
 GBD      C1     C3     N2      126.000    3.000
 GBD      C4     C3     N2      108.000    3.000
 GBD      C3     C4     O4      108.000    3.000
 GBD      C3     C4     N5      108.000    3.000
 GBD      O4     C4     N5      108.000    3.000
 GBD      C4     O4     HO4     120.000    3.000
 GBD      C4     N5     S1      108.000    3.000
 GBD      N5     S1     N2      100.672    3.000
 GBD      S1     N2     C3      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
 GBD      var_1    O11    C1     C3     C4        -0.225   20.000   1
 GBD      CONST_1  C1     C3     N2     S1       180.000    0.000   0
 GBD      CONST_2  C1     C3     C4     N5       180.000    0.000   0
 GBD      var_2    C3     C4     O4     HO4      -90.438   20.000   1
 GBD      CONST_3  C3     C4     N5     S1         0.000    0.000   0
 GBD      CONST_4  C4     N5     S1     N2         0.000    0.000   0
 GBD      CONST_5  N5     S1     N2     C3         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
 GBD      plan-1    C1        0.020
 GBD      plan-1    O13       0.020
 GBD      plan-1    O11       0.020
 GBD      plan-1    C3        0.020
 GBD      plan-2    C3        0.020
 GBD      plan-2    C1        0.020
 GBD      plan-2    N2        0.020
 GBD      plan-2    C4        0.020
 GBD      plan-2    S1        0.020
 GBD      plan-2    N5        0.020
 GBD      plan-2    O4        0.020
# ------------------------------------------------------
