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
CCN      CCN 'ACETONITRILE                        ' non-polymer         6   3 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCN
#
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
 CCN           C2     C    CH3       0.000      0.000    0.000    0.000
 CCN           H23    H    H         0.000      0.353    0.499   -0.865
 CCN           H21    H    H         0.000      0.353    0.499    0.865
 CCN           H22    H    H         0.000      0.353   -0.998    0.000
 CCN           C1     C    CSP       0.000     -1.472    0.000    0.000
 CCN           N      N    NS        0.000     -2.608    0.000    0.000
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
 CCN      C2     n/a    C1     START
 CCN      H23    C2     .      .
 CCN      H21    C2     .      .
 CCN      H22    C2     .      .
 CCN      C1     C2     N      .
 CCN      N      C1     .      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
 CCN      N      C1        triple      1.158    0.020
 CCN      C1     C2        single      1.470    0.020
 CCN      H21    C2        single      1.059    0.020
 CCN      H22    C2        single      1.059    0.020
 CCN      H23    C2        single      1.059    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
 CCN      H23    C2     H21     109.470    3.000
 CCN      H23    C2     H22     109.470    3.000
 CCN      H21    C2     H22     109.470    3.000
 CCN      H23    C2     C1      109.470    3.000
 CCN      H21    C2     C1      109.470    3.000
 CCN      H22    C2     C1      109.470    3.000
 CCN      C2     C1     N       180.000    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
 CCN      var_1    H22    C2     C1     N          0.000   20.000   1
# ------------------------------------------------------
