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
NBE      NBE 'NITROSOBENZENE                      ' non-polymer        13   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NBE
#
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
 NBE           O      O    O         0.000      0.000    0.000    0.000
 NBE           N      N    N         0.000     -0.577    0.001    1.071
 NBE           C1     C    CR6       0.000     -1.914    0.000    1.111
 NBE           C6     C    CR16      0.000     -2.660    0.003   -0.084
 NBE           H6     H    H         0.000     -2.153    0.009   -1.041
 NBE           C5     C    CR16      0.000     -4.030   -0.001   -0.030
 NBE           H5     H    H         0.000     -4.606   -0.006   -0.948
 NBE           C4     C    CR16      0.000     -4.680   -0.001    1.194
 NBE           H4     H    H         0.000     -5.763    0.000    1.226
 NBE           C3     C    CR16      0.000     -3.958    0.000    2.377
 NBE           H3     H    H         0.000     -4.478   -0.001    3.326
 NBE           C2     C    CR16      0.000     -2.587    0.000    2.349
 NBE           H2     H    H         0.000     -2.024    0.000    3.274
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
 NBE      O      n/a    N      START
 NBE      N      O      C1     .
 NBE      C1     N      C6     .
 NBE      C6     C1     C5     .
 NBE      H6     C6     .      .
 NBE      C5     C6     C4     .
 NBE      H5     C5     .      .
 NBE      C4     C5     C3     .
 NBE      H4     C4     .      .
 NBE      C3     C4     C2     .
 NBE      H3     C3     .      .
 NBE      C2     C3     H2     .
 NBE      H2     C2     .      END
 NBE      C1     C2     .    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
 NBE      C1     N         single      1.400    0.020
 NBE      C1     C2        double      1.390    0.020
 NBE      C6     C1        single      1.390    0.020
 NBE      N      O         double      1.220    0.020
 NBE      C2     C3        single      1.390    0.020
 NBE      H2     C2        single      1.083    0.020
 NBE      C3     C4        double      1.390    0.020
 NBE      H3     C3        single      1.083    0.020
 NBE      C4     C5        single      1.390    0.020
 NBE      H4     C4        single      1.083    0.020
 NBE      C5     C6        double      1.390    0.020
 NBE      H5     C5        single      1.083    0.020
 NBE      H6     C6        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
 NBE      O      N      C1      120.000    3.000
 NBE      N      C1     C6      120.000    3.000
 NBE      N      C1     C2      120.000    3.000
 NBE      C6     C1     C2      120.000    3.000
 NBE      C1     C6     H6      120.000    3.000
 NBE      C1     C6     C5      120.000    3.000
 NBE      H6     C6     C5      120.000    3.000
 NBE      C6     C5     H5      120.000    3.000
 NBE      C6     C5     C4      120.000    3.000
 NBE      H5     C5     C4      120.000    3.000
 NBE      C5     C4     H4      120.000    3.000
 NBE      C5     C4     C3      120.000    3.000
 NBE      H4     C4     C3      120.000    3.000
 NBE      C4     C3     H3      120.000    3.000
 NBE      C4     C3     C2      120.000    3.000
 NBE      H3     C3     C2      120.000    3.000
 NBE      C3     C2     H2      120.000    3.000
 NBE      C3     C2     C1      120.000    3.000
 NBE      H2     C2     C1      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
 NBE      var_1    O      N      C1     C6        -0.196   20.000   1
 NBE      CONST_1  N      C1     C2     C3       180.000    0.000   0
 NBE      CONST_2  N      C1     C6     C5       180.000    0.000   0
 NBE      CONST_3  C1     C6     C5     C4         0.000    0.000   0
 NBE      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 NBE      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 NBE      CONST_6  C4     C3     C2     C1         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
 NBE      plan-1    C1        0.020
 NBE      plan-1    N         0.020
 NBE      plan-1    C2        0.020
 NBE      plan-1    C6        0.020
 NBE      plan-1    C3        0.020
 NBE      plan-1    C4        0.020
 NBE      plan-1    C5        0.020
 NBE      plan-1    H2        0.020
 NBE      plan-1    H3        0.020
 NBE      plan-1    H4        0.020
 NBE      plan-1    H5        0.020
 NBE      plan-1    H6        0.020
 NBE      plan-2    N         0.020
 NBE      plan-2    C1        0.020
 NBE      plan-2    O         0.020
# ------------------------------------------------------
