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
NBZ      NBZ 'NITROBENZENE                        ' non-polymer        14   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NBZ
#
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
 NBZ           O2     O    O         0.000      0.000    0.000    0.000
 NBZ           N1     N    N         1.000     -0.904   -0.817    0.004
 NBZ           O1     O    O        -1.000     -0.649   -2.008    0.006
 NBZ           C6     C    CR6       0.000     -2.313   -0.361    0.001
 NBZ           C1     C    CR16      0.000     -2.603    0.990    0.006
 NBZ           H1     H    H         0.000     -1.799    1.716    0.014
 NBZ           C5     C    CR16      0.000     -3.339   -1.288    0.001
 NBZ           H5     H    H         0.000     -3.112   -2.347    0.002
 NBZ           C4     C    CR16      0.000     -4.654   -0.862   -0.002
 NBZ           H4     H    H         0.000     -5.458   -1.588   -0.004
 NBZ           C3     C    CR16      0.000     -4.943    0.489   -0.003
 NBZ           H3     H    H         0.000     -5.974    0.822   -0.005
 NBZ           C2     C    CR16      0.000     -3.918    1.415   -0.001
 NBZ           H2     H    H         0.000     -4.144    2.474   -0.005
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
 NBZ      O2     n/a    N1     START
 NBZ      N1     O2     C6     .
 NBZ      O1     N1     .      .
 NBZ      C6     N1     C5     .
 NBZ      C1     C6     H1     .
 NBZ      H1     C1     .      .
 NBZ      C5     C6     C4     .
 NBZ      H5     C5     .      .
 NBZ      C4     C5     C3     .
 NBZ      H4     C4     .      .
 NBZ      C3     C4     C2     .
 NBZ      H3     C3     .      .
 NBZ      C2     C3     H2     .
 NBZ      H2     C2     .      END
 NBZ      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
 NBZ      C1     C2        double      1.390    0.020
 NBZ      C1     C6        single      1.390    0.020
 NBZ      H1     C1        single      1.083    0.020
 NBZ      C2     C3        single      1.390    0.020
 NBZ      H2     C2        single      1.083    0.020
 NBZ      C3     C4        double      1.390    0.020
 NBZ      H3     C3        single      1.083    0.020
 NBZ      C4     C5        single      1.390    0.020
 NBZ      H4     C4        single      1.083    0.020
 NBZ      C5     C6        double      1.390    0.020
 NBZ      H5     C5        single      1.083    0.020
 NBZ      C6     N1        single      1.400    0.020
 NBZ      O1     N1        single      1.400    0.020
 NBZ      N1     O2        double      1.220    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
 NBZ      O2     N1     O1      120.000    3.000
 NBZ      O2     N1     C6      120.000    3.000
 NBZ      O1     N1     C6      120.000    3.000
 NBZ      N1     C6     C1      120.000    3.000
 NBZ      N1     C6     C5      120.000    3.000
 NBZ      C1     C6     C5      120.000    3.000
 NBZ      C6     C1     H1      120.000    3.000
 NBZ      C6     C1     C2      120.000    3.000
 NBZ      H1     C1     C2      120.000    3.000
 NBZ      C6     C5     H5      120.000    3.000
 NBZ      C6     C5     C4      120.000    3.000
 NBZ      H5     C5     C4      120.000    3.000
 NBZ      C5     C4     H4      120.000    3.000
 NBZ      C5     C4     C3      120.000    3.000
 NBZ      H4     C4     C3      120.000    3.000
 NBZ      C4     C3     H3      120.000    3.000
 NBZ      C4     C3     C2      120.000    3.000
 NBZ      H3     C3     C2      120.000    3.000
 NBZ      C3     C2     H2      120.000    3.000
 NBZ      C3     C2     C1      120.000    3.000
 NBZ      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
 NBZ      var_1    O2     N1     C6     C5       179.728   20.000   1
 NBZ      CONST_1  N1     C6     C1     C2       180.000    0.000   0
 NBZ      CONST_2  C6     C1     C2     C3         0.000    0.000   0
 NBZ      CONST_3  N1     C6     C5     C4       180.000    0.000   0
 NBZ      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 NBZ      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 NBZ      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
 NBZ      plan-1    C1        0.020
 NBZ      plan-1    C2        0.020
 NBZ      plan-1    C6        0.020
 NBZ      plan-1    H1        0.020
 NBZ      plan-1    C3        0.020
 NBZ      plan-1    C4        0.020
 NBZ      plan-1    C5        0.020
 NBZ      plan-1    H2        0.020
 NBZ      plan-1    H3        0.020
 NBZ      plan-1    H4        0.020
 NBZ      plan-1    H5        0.020
 NBZ      plan-1    N1        0.020
 NBZ      plan-2    N1        0.020
 NBZ      plan-2    C6        0.020
 NBZ      plan-2    O1        0.020
 NBZ      plan-2    O2        0.020
# ------------------------------------------------------
