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
TBS      TBS '4,5,6,7-TETRABROMOBENZOTRIAZOLE     ' non-polymer        14  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TBS
#
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
 TBS           BR13   BR   BR        0.000      0.000    0.000    0.000
 TBS           C3     C    CR6       0.000     -1.662    0.003   -0.902
 TBS           C2     C    CR6       0.000     -2.826    0.003   -0.190
 TBS           BR12   BR   BR        0.000     -2.765    0.001    1.701
 TBS           C7     C    CR56      0.000     -1.700    0.005   -2.303
 TBS           N8     N    NRD5      0.000     -0.740    0.005   -3.250
 TBS           N9     N    NRD5      0.000     -1.268    0.008   -4.422
 TBS           N5     N    NR15      0.000     -2.665    0.009   -4.304
 TBS           H51    H    H         0.000     -3.356    0.011   -5.081
 TBS           C6     C    CR56      0.000     -2.943    0.007   -2.957
 TBS           C4     C    CR6       0.000     -4.119    0.001   -2.213
 TBS           BR10   BR   BR        0.000     -5.796   -0.008   -3.088
 TBS           C1     C    CR6       0.000     -4.056    0.004   -0.837
 TBS           BR11   BR   BR        0.000     -5.652    0.002    0.177
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
 TBS      BR13   n/a    C3     START
 TBS      C3     BR13   C7     .
 TBS      C2     C3     BR12   .
 TBS      BR12   C2     .      .
 TBS      C7     C3     C6     .
 TBS      N8     C7     N9     .
 TBS      N9     N8     N5     .
 TBS      N5     N9     H51    .
 TBS      H51    N5     .      .
 TBS      C6     C7     C4     .
 TBS      C4     C6     C1     .
 TBS      BR10   C4     .      .
 TBS      C1     C4     BR11   .
 TBS      BR11   C1     .      END
 TBS      C1     C2     .    ADD
 TBS      N5     C6     .    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
 TBS      C1     C2        double      1.487    0.020
 TBS      C1     C4        single      1.487    0.020
 TBS      BR11   C1        single      1.890    0.020
 TBS      C2     C3        single      1.487    0.020
 TBS      BR12   C2        single      1.890    0.020
 TBS      C7     C3        double      1.490    0.020
 TBS      C3     BR13      single      1.890    0.020
 TBS      C4     C6        double      1.490    0.020
 TBS      BR10   C4        single      1.890    0.020
 TBS      N5     C6        single      1.340    0.020
 TBS      N5     N9        single      1.402    0.020
 TBS      H51    N5        single      1.040    0.020
 TBS      C6     C7        single      1.490    0.020
 TBS      N8     C7        single      1.350    0.020
 TBS      N9     N8        double      1.404    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
 TBS      BR13   C3     C2      120.000    3.000
 TBS      BR13   C3     C7      120.000    3.000
 TBS      C2     C3     C7      120.000    3.000
 TBS      C3     C2     BR12    120.000    3.000
 TBS      C3     C2     C1      120.000    3.000
 TBS      BR12   C2     C1      120.000    3.000
 TBS      C3     C7     N8      132.000    3.000
 TBS      C3     C7     C6      120.000    3.000
 TBS      N8     C7     C6      108.000    3.000
 TBS      C7     N8     N9      108.000    3.000
 TBS      N8     N9     N5      108.000    3.000
 TBS      N9     N5     H51     108.000    3.000
 TBS      N9     N5     C6      108.000    3.000
 TBS      H51    N5     C6      126.000    3.000
 TBS      C7     C6     C4      120.000    3.000
 TBS      C7     C6     N5      108.000    3.000
 TBS      C4     C6     N5      132.000    3.000
 TBS      C6     C4     BR10    120.000    3.000
 TBS      C6     C4     C1      120.000    3.000
 TBS      BR10   C4     C1      120.000    3.000
 TBS      C4     C1     BR11    120.000    3.000
 TBS      C4     C1     C2      120.000    3.000
 TBS      BR11   C1     C2      120.000    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
 TBS      CONST_1  BR13   C3     C2     BR12       0.000    0.000   0
 TBS      CONST_2  BR13   C3     C7     C6       180.000    0.000   0
 TBS      CONST_3  C3     C7     N8     N9       180.000    0.000   0
 TBS      CONST_4  C7     N8     N9     N5         0.000    0.000   0
 TBS      CONST_5  N8     N9     N5     C6         0.000    0.000   0
 TBS      CONST_6  N9     N5     C6     C7         0.000    0.000   0
 TBS      CONST_7  C3     C7     C6     C4         0.000    0.000   0
 TBS      CONST_8  C7     C6     C4     C1         0.000    0.000   0
 TBS      CONST_9  C6     C4     C1     BR11     180.000    0.000   0
 TBS      CONST_10 C4     C1     C2     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
 TBS      plan-1    C1        0.020
 TBS      plan-1    C2        0.020
 TBS      plan-1    C4        0.020
 TBS      plan-1    BR11      0.020
 TBS      plan-1    C3        0.020
 TBS      plan-1    BR12      0.020
 TBS      plan-1    C7        0.020
 TBS      plan-1    BR13      0.020
 TBS      plan-1    C6        0.020
 TBS      plan-1    BR10      0.020
 TBS      plan-1    N5        0.020
 TBS      plan-1    N9        0.020
 TBS      plan-1    H51       0.020
 TBS      plan-1    N8        0.020
# ------------------------------------------------------
