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
JFD      JFD '6-amino-5-bromo-1,2,3,4-tetrahydropy' non-polymer        14  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JFD
#
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
 JFD           O9     O    O         0.000      0.000    0.000    0.000
 JFD           C2     C    CR6       0.000     -1.216    0.007   -0.001
 JFD           N3     N    NR16      0.000     -1.871    1.182    0.002
 JFD           HN3    H    H         0.000     -1.334    2.073    0.005
 JFD           C4     C    CR6       0.000     -3.219    1.216    0.002
 JFD           O8     O    O         0.000     -3.805    2.284    0.004
 JFD           N1     N    NR16      0.000     -1.886   -1.160   -0.003
 JFD           HN1    H    H         0.000     -1.361   -2.057   -0.009
 JFD           C6     C    CR6       0.000     -3.260   -1.172    0.003
 JFD           N7     N    NH2       0.000     -3.940   -2.364    0.006
 JFD           HN7A   H    H         0.000     -3.435   -3.241    0.010
 JFD           HN7    H    H         0.000     -4.953   -2.374    0.006
 JFD           C5     C    CR6       0.000     -3.942    0.012   -0.001
 JFD           BR     BR   BR        0.000     -5.832    0.030   -0.001
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
 JFD      O9     n/a    C2     START
 JFD      C2     O9     N1     .
 JFD      N3     C2     C4     .
 JFD      HN3    N3     .      .
 JFD      C4     N3     O8     .
 JFD      O8     C4     .      .
 JFD      N1     C2     C6     .
 JFD      HN1    N1     .      .
 JFD      C6     N1     C5     .
 JFD      N7     C6     HN7    .
 JFD      HN7A   N7     .      .
 JFD      HN7    N7     .      .
 JFD      C5     C6     BR     .
 JFD      BR     C5     .      END
 JFD      C5     C4     .    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
 JFD      BR     C5        single      1.890    0.020
 JFD      C5     C4        single      1.487    0.020
 JFD      C5     C6        double      1.487    0.020
 JFD      O8     C4        double      1.250    0.020
 JFD      C4     N3        single      1.337    0.020
 JFD      N3     C2        single      1.337    0.020
 JFD      C2     O9        double      1.250    0.020
 JFD      N1     C2        single      1.337    0.020
 JFD      C6     N1        single      1.337    0.020
 JFD      N7     C6        single      1.355    0.020
 JFD      HN3    N3        single      1.040    0.020
 JFD      HN1    N1        single      1.040    0.020
 JFD      HN7    N7        single      1.010    0.020
 JFD      HN7A   N7        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
 JFD      O9     C2     N3      120.000    3.000
 JFD      O9     C2     N1      120.000    3.000
 JFD      N3     C2     N1      120.000    3.000
 JFD      C2     N3     HN3     120.000    3.000
 JFD      C2     N3     C4      120.000    3.000
 JFD      HN3    N3     C4      120.000    3.000
 JFD      N3     C4     O8      120.000    3.000
 JFD      N3     C4     C5      120.000    3.000
 JFD      O8     C4     C5      120.000    3.000
 JFD      C2     N1     HN1     120.000    3.000
 JFD      C2     N1     C6      120.000    3.000
 JFD      HN1    N1     C6      120.000    3.000
 JFD      N1     C6     N7      120.000    3.000
 JFD      N1     C6     C5      120.000    3.000
 JFD      N7     C6     C5      120.000    3.000
 JFD      C6     N7     HN7A    120.000    3.000
 JFD      C6     N7     HN7     120.000    3.000
 JFD      HN7A   N7     HN7     120.000    3.000
 JFD      C6     C5     BR      120.000    3.000
 JFD      C6     C5     C4      120.000    3.000
 JFD      BR     C5     C4      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
 JFD      CONST_1  O9     C2     N3     C4       180.000    0.000   0
 JFD      CONST_2  C2     N3     C4     O8       180.000    0.000   0
 JFD      CONST_3  O9     C2     N1     C6       180.000    0.000   0
 JFD      CONST_4  C2     N1     C6     C5         0.000    0.000   0
 JFD      CONST_5  N1     C6     N7     HN7     -179.711    0.000   0
 JFD      CONST_6  N1     C6     C5     BR       180.000    0.000   0
 JFD      CONST_7  C6     C5     C4     N3         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
 JFD      plan-1    C5        0.020
 JFD      plan-1    BR        0.020
 JFD      plan-1    C4        0.020
 JFD      plan-1    C6        0.020
 JFD      plan-1    N3        0.020
 JFD      plan-1    C2        0.020
 JFD      plan-1    N1        0.020
 JFD      plan-1    O8        0.020
 JFD      plan-1    HN3       0.020
 JFD      plan-1    O9        0.020
 JFD      plan-1    HN1       0.020
 JFD      plan-1    N7        0.020
 JFD      plan-1    HN7A      0.020
 JFD      plan-1    HN7       0.020
 JFD      plan-2    N7        0.020
 JFD      plan-2    C6        0.020
 JFD      plan-2    HN7       0.020
 JFD      plan-2    HN7A      0.020
# ------------------------------------------------------
