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
NOE      NOE 'NITROSOETHANE                       ' non-polymer         9   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NOE
#
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
 NOE           O1     O    O         0.000      0.000    0.000    0.000
 NOE           N      N    N         0.000     -0.925   -0.578    0.541
 NOE           C1     C    CH2       0.000     -1.600    0.032    1.688
 NOE           HC11   H    H         0.000     -1.136    0.995    1.911
 NOE           HC12   H    H         0.000     -1.506   -0.625    2.555
 NOE           C2     C    CH3       0.000     -3.079    0.239    1.360
 NOE           HC23   H    H         0.000     -3.172    0.877    0.518
 NOE           HC22   H    H         0.000     -3.531   -0.695    1.143
 NOE           HC21   H    H         0.000     -3.570    0.681    2.190
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
 NOE      O1     n/a    N      START
 NOE      N      O1     C1     .
 NOE      C1     N      C2     .
 NOE      HC11   C1     .      .
 NOE      HC12   C1     .      .
 NOE      C2     C1     HC21   .
 NOE      HC23   C2     .      .
 NOE      HC22   C2     .      .
 NOE      HC21   C2     .      END
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
 NOE      C2     C1        single      1.513    0.020
 NOE      C1     N         single      1.455    0.020
 NOE      HC11   C1        single      1.092    0.020
 NOE      HC12   C1        single      1.092    0.020
 NOE      HC21   C2        single      1.059    0.020
 NOE      HC22   C2        single      1.059    0.020
 NOE      HC23   C2        single      1.059    0.020
 NOE      N      O1        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
 NOE      O1     N      C1      120.000    3.000
 NOE      N      C1     HC11    109.470    3.000
 NOE      N      C1     HC12    109.470    3.000
 NOE      N      C1     C2      109.500    3.000
 NOE      HC11   C1     HC12    107.900    3.000
 NOE      HC11   C1     C2      109.470    3.000
 NOE      HC12   C1     C2      109.470    3.000
 NOE      C1     C2     HC23    109.470    3.000
 NOE      C1     C2     HC22    109.470    3.000
 NOE      C1     C2     HC21    109.470    3.000
 NOE      HC23   C2     HC22    109.470    3.000
 NOE      HC23   C2     HC21    109.470    3.000
 NOE      HC22   C2     HC21    109.470    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
 NOE      var_1    O1     N      C1     C2       120.024   20.000   1
 NOE      var_2    N      C1     C2     HC21    -179.996   20.000   3
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
 NOE      plan-1    N         0.020
 NOE      plan-1    C1        0.000
 NOE      plan-1    O1        0.000
# ------------------------------------------------------
