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
BRT      BRT '5-BROMONICOTINAMIDE                 ' non-polymer        15  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BRT
#
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
 BRT           O9     O    O         0.000      0.000    0.000    0.000
 BRT           C7     C    C         0.000     -0.807    0.001    0.908
 BRT           N8     N    NH2       0.000     -0.383    0.001    2.188
 BRT           H8N2   H    H         0.000     -1.052    0.002    2.948
 BRT           H8N1   H    H         0.000      0.608    0.000    2.398
 BRT           C1     C    CR6       0.000     -2.255    0.000    0.609
 BRT           C2     C    CR16      0.000     -3.193    0.000    1.643
 BRT           H2     H    H         0.000     -2.857    0.000    2.673
 BRT           C6     C    CR16      0.000     -2.710    0.005   -0.714
 BRT           H6     H    H         0.000     -2.010    0.013   -1.541
 BRT           C5     C    CR6       0.000     -4.074    0.000   -0.940
 BRT           BR     BR   BR        0.000     -4.753    0.000   -2.704
 BRT           C4     C    CR16      0.000     -4.939    0.000    0.141
 BRT           H4     H    H         0.000     -6.008    0.000   -0.032
 BRT           N3     N    NRD6      0.000     -4.482    0.000    1.378
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
 BRT      O9     n/a    C7     START
 BRT      C7     O9     C1     .
 BRT      N8     C7     H8N1   .
 BRT      H8N2   N8     .      .
 BRT      H8N1   N8     .      .
 BRT      C1     C7     C6     .
 BRT      C2     C1     H2     .
 BRT      H2     C2     .      .
 BRT      C6     C1     C5     .
 BRT      H6     C6     .      .
 BRT      C5     C6     C4     .
 BRT      BR     C5     .      .
 BRT      C4     C5     N3     .
 BRT      H4     C4     .      .
 BRT      N3     C4     .      END
 BRT      C2     N3     .    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
 BRT      C2     N3        double      1.337    0.020
 BRT      C2     C1        single      1.390    0.020
 BRT      H2     C2        single      1.083    0.020
 BRT      N3     C4        single      1.337    0.020
 BRT      C4     C5        double      1.390    0.020
 BRT      H4     C4        single      1.083    0.020
 BRT      BR     C5        single      1.890    0.020
 BRT      C5     C6        single      1.390    0.020
 BRT      C6     C1        double      1.390    0.020
 BRT      H6     C6        single      1.083    0.020
 BRT      C1     C7        single      1.500    0.020
 BRT      C7     O9        double      1.220    0.020
 BRT      N8     C7        single      1.332    0.020
 BRT      H8N1   N8        single      1.010    0.020
 BRT      H8N2   N8        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
 BRT      O9     C7     N8      123.000    3.000
 BRT      O9     C7     C1      120.500    3.000
 BRT      N8     C7     C1      120.000    3.000
 BRT      C7     N8     H8N2    120.000    3.000
 BRT      C7     N8     H8N1    120.000    3.000
 BRT      H8N2   N8     H8N1    120.000    3.000
 BRT      C7     C1     C2      120.000    3.000
 BRT      C7     C1     C6      120.000    3.000
 BRT      C2     C1     C6      120.000    3.000
 BRT      C1     C2     H2      120.000    3.000
 BRT      C1     C2     N3      120.000    3.000
 BRT      H2     C2     N3      120.000    3.000
 BRT      C1     C6     H6      120.000    3.000
 BRT      C1     C6     C5      120.000    3.000
 BRT      H6     C6     C5      120.000    3.000
 BRT      C6     C5     BR      120.000    3.000
 BRT      C6     C5     C4      120.000    3.000
 BRT      BR     C5     C4      120.000    3.000
 BRT      C5     C4     H4      120.000    3.000
 BRT      C5     C4     N3      120.000    3.000
 BRT      H4     C4     N3      120.000    3.000
 BRT      C4     N3     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
 BRT      CONST_1  O9     C7     N8     H8N1       0.000    0.000   0
 BRT      var_1    O9     C7     C1     C6        -0.292   20.000   1
 BRT      CONST_2  C7     C1     C2     N3       180.000    0.000   0
 BRT      CONST_3  C1     C2     N3     C4         0.000    0.000   0
 BRT      CONST_4  C7     C1     C6     C5       180.000    0.000   0
 BRT      CONST_5  C1     C6     C5     C4         0.000    0.000   0
 BRT      CONST_6  C6     C5     C4     N3         0.000    0.000   0
 BRT      CONST_7  C5     C4     N3     C2         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
 BRT      plan-1    C2        0.020
 BRT      plan-1    N3        0.020
 BRT      plan-1    C1        0.020
 BRT      plan-1    H2        0.020
 BRT      plan-1    C4        0.020
 BRT      plan-1    C5        0.020
 BRT      plan-1    C6        0.020
 BRT      plan-1    H4        0.020
 BRT      plan-1    BR        0.020
 BRT      plan-1    H6        0.020
 BRT      plan-1    C7        0.020
 BRT      plan-2    C7        0.020
 BRT      plan-2    C1        0.020
 BRT      plan-2    O9        0.020
 BRT      plan-2    N8        0.020
 BRT      plan-2    H8N2      0.020
 BRT      plan-2    H8N1      0.020
 BRT      plan-3    N8        0.020
 BRT      plan-3    C7        0.020
 BRT      plan-3    H8N1      0.020
 BRT      plan-3    H8N2      0.020
# ------------------------------------------------------
