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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
# ------------------------------------------------------
|
