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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
CNN CNN 'CYANAMIDE ' non-polymer 5 3 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CNN
#
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
CNN N2 N NS 0.000 0.000 0.000 0.000
CNN C C CSP 0.000 -0.900 0.000 0.694
CNN N1 N NH2 0.000 -1.972 0.000 1.520
CNN HN12 H H 0.000 -1.858 -0.001 2.537
CNN HN11 H H 0.000 -2.926 0.001 1.151
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
CNN N2 n/a C START
CNN C N2 N1 .
CNN N1 C HN11 .
CNN HN12 N1 . .
CNN HN11 N1 . 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
CNN N1 C single 1.290 0.020
CNN HN11 N1 single 1.010 0.020
CNN HN12 N1 single 1.010 0.020
CNN C N2 triple 1.158 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
CNN N2 C N1 180.000 3.000
CNN C N1 HN12 120.000 3.000
CNN C N1 HN11 120.000 3.000
CNN HN12 N1 HN11 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
CNN var_1 N2 C N1 HN11 -0.068 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
CNN plan-1 N1 0.020
CNN plan-1 C 0.000
CNN plan-1 HN11 0.000
CNN plan-1 HN12 0.000
# ------------------------------------------------------
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