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
NYH      NYH '1-nitrocyclohexene                  ' non-polymer        18   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NYH
#
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
 NYH           O2N    O    O        -1.000      0.000    0.000    0.000
 NYH           N1A    N    N         1.000     -1.131    0.451    0.028
 NYH           O1N    O    O         0.000     -1.307    1.653    0.115
 NYH           C1A    C    C         0.000     -2.293   -0.463   -0.046
 NYH           C6A    C    CH2       0.000     -2.025   -1.935   -0.159
 NYH           H6A    H    H         0.000     -1.214   -2.204    0.521
 NYH           H6AA   H    H         0.000     -1.731   -2.167   -1.185
 NYH           C5A    C    CH2       0.000     -3.283   -2.729    0.205
 NYH           H5A    H    H         0.000     -3.484   -2.641    1.274
 NYH           H5AA   H    H         0.000     -3.149   -3.781   -0.055
 NYH           C4A    C    CH2       0.000     -4.463   -2.151   -0.588
 NYH           H4A    H    H         0.000     -5.347   -2.776   -0.449
 NYH           H4AA   H    H         0.000     -4.212   -2.107   -1.650
 NYH           C3A    C    CH2       0.000     -4.748   -0.740   -0.071
 NYH           H3A    H    H         0.000     -5.182   -0.806    0.928
 NYH           H3AA   H    H         0.000     -5.457   -0.250   -0.743
 NYH           C2A    C    C1        0.000     -3.478    0.057   -0.015
 NYH           H2A    H    H         0.000     -3.557    1.129    0.057
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
 NYH      O2N    n/a    N1A    START
 NYH      N1A    O2N    C1A    .
 NYH      O1N    N1A    .      .
 NYH      C1A    N1A    C6A    .
 NYH      C6A    C1A    C5A    .
 NYH      H6A    C6A    .      .
 NYH      H6AA   C6A    .      .
 NYH      C5A    C6A    C4A    .
 NYH      H5A    C5A    .      .
 NYH      H5AA   C5A    .      .
 NYH      C4A    C5A    C3A    .
 NYH      H4A    C4A    .      .
 NYH      H4AA   C4A    .      .
 NYH      C3A    C4A    C2A    .
 NYH      H3A    C3A    .      .
 NYH      H3AA   C3A    .      .
 NYH      C2A    C3A    H2A    .
 NYH      H2A    C2A    .      END
 NYH      C1A    C2A    .    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
 NYH      C1A    N1A       single      1.330    0.020
 NYH      C1A    C2A       double      1.340    0.020
 NYH      C6A    C1A       single      1.510    0.020
 NYH      O1N    N1A       double      1.220    0.020
 NYH      N1A    O2N       single      1.400    0.020
 NYH      C2A    C3A       single      1.510    0.020
 NYH      C3A    C4A       single      1.524    0.020
 NYH      C4A    C5A       single      1.524    0.020
 NYH      C5A    C6A       single      1.524    0.020
 NYH      H2A    C2A       single      1.077    0.020
 NYH      H3A    C3A       single      1.092    0.020
 NYH      H3AA   C3A       single      1.092    0.020
 NYH      H4A    C4A       single      1.092    0.020
 NYH      H4AA   C4A       single      1.092    0.020
 NYH      H5A    C5A       single      1.092    0.020
 NYH      H5AA   C5A       single      1.092    0.020
 NYH      H6A    C6A       single      1.092    0.020
 NYH      H6AA   C6A       single      1.092    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
 NYH      O2N    N1A    O1N     120.000    3.000
 NYH      O2N    N1A    C1A     120.000    3.000
 NYH      O1N    N1A    C1A     120.000    3.000
 NYH      N1A    C1A    C6A     116.500    3.000
 NYH      N1A    C1A    C2A     116.500    3.000
 NYH      C6A    C1A    C2A     120.000    3.000
 NYH      C1A    C6A    H6A     109.470    3.000
 NYH      C1A    C6A    H6AA    109.470    3.000
 NYH      C1A    C6A    C5A     109.470    3.000
 NYH      H6A    C6A    H6AA    107.900    3.000
 NYH      H6A    C6A    C5A     109.470    3.000
 NYH      H6AA   C6A    C5A     109.470    3.000
 NYH      C6A    C5A    H5A     109.470    3.000
 NYH      C6A    C5A    H5AA    109.470    3.000
 NYH      C6A    C5A    C4A     111.000    3.000
 NYH      H5A    C5A    H5AA    107.900    3.000
 NYH      H5A    C5A    C4A     109.470    3.000
 NYH      H5AA   C5A    C4A     109.470    3.000
 NYH      C5A    C4A    H4A     109.470    3.000
 NYH      C5A    C4A    H4AA    109.470    3.000
 NYH      C5A    C4A    C3A     111.000    3.000
 NYH      H4A    C4A    H4AA    107.900    3.000
 NYH      H4A    C4A    C3A     109.470    3.000
 NYH      H4AA   C4A    C3A     109.470    3.000
 NYH      C4A    C3A    H3A     109.470    3.000
 NYH      C4A    C3A    H3AA    109.470    3.000
 NYH      C4A    C3A    C2A     109.470    3.000
 NYH      H3A    C3A    H3AA    107.900    3.000
 NYH      H3A    C3A    C2A     109.470    3.000
 NYH      H3AA   C3A    C2A     109.470    3.000
 NYH      C3A    C2A    H2A     120.000    3.000
 NYH      C3A    C2A    C1A     120.500    3.000
 NYH      H2A    C2A    C1A     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
 NYH      CONST_1  O2N    N1A    C1A    C6A        0.000    0.000   0
 NYH      var_1    N1A    C1A    C2A    C3A      180.000   20.000   1
 NYH      var_2    N1A    C1A    C6A    C5A      150.000   20.000   3
 NYH      var_3    C1A    C6A    C5A    C4A       60.000   20.000   3
 NYH      var_4    C6A    C5A    C4A    C3A      -60.000   20.000   3
 NYH      var_5    C5A    C4A    C3A    C2A       60.000   20.000   3
 NYH      var_6    C4A    C3A    C2A    C1A      -30.000   20.000   1
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
 NYH      plan-1    C1A       0.020
 NYH      plan-1    N1A       0.020
 NYH      plan-1    C2A       0.020
 NYH      plan-1    C6A       0.020
 NYH      plan-1    H2A       0.020
 NYH      plan-2    N1A       0.020
 NYH      plan-2    C1A       0.020
 NYH      plan-2    O1N       0.020
 NYH      plan-2    O2N       0.020
 NYH      plan-3    C2A       0.020
 NYH      plan-3    C1A       0.020
 NYH      plan-3    C3A       0.020
 NYH      plan-3    H2A       0.020
# ------------------------------------------------------
