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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
ARF ARF 'FORMAMIDE ' non-polymer 6 3 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ARF
#
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
ARF O O O 0.000 0.000 0.000 0.000
ARF C C C1 0.000 -0.467 0.284 -1.096
ARF H H H 0.000 0.234 0.412 -1.904
ARF N N NH2 0.000 -1.793 0.453 -1.395
ARF HN2 H H 0.000 -2.086 0.690 -2.340
ARF HN1 H H 0.000 -2.505 0.345 -0.677
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
ARF O n/a C START
ARF C O N .
ARF H C . .
ARF N C HN1 .
ARF HN2 N . .
ARF HN1 N . 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
ARF N C single 1.332 0.020
ARF HN1 N single 1.010 0.020
ARF HN2 N single 1.010 0.020
ARF C O double 1.220 0.020
ARF H C single 1.077 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
ARF O C H 123.000 3.000
ARF O C N 120.000 3.000
ARF H C N 120.000 3.000
ARF C N HN2 120.000 3.000
ARF C N HN1 120.000 3.000
ARF HN2 N HN1 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
ARF CONST_1 O C N HN1 -0.046 0.000 0
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
ARF plan-1 N 0.020
ARF plan-1 C 0.020
ARF plan-1 HN1 0.020
ARF plan-1 HN2 0.020
ARF plan-1 H 0.020
ARF plan-2 C 0.020
ARF plan-2 N 0.020
ARF plan-2 O 0.020
ARF plan-2 H 0.020
ARF plan-2 HN2 0.020
ARF plan-2 HN1 0.020
# ------------------------------------------------------
|
