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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
NO3 NO3 'NITRATE ION ' non-polymer 4 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NO3
#
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
NO3 O3 O O -1.000 0.000 0.000 0.000
NO3 N N N 1.000 -1.085 0.555 -0.001
NO3 O1 O O 0.000 -2.108 -0.107 0.000
NO3 O2 O O -1.000 -1.146 1.770 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
NO3 O3 n/a N START
NO3 N O3 O2 .
NO3 O1 N . .
NO3 O2 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
NO3 O1 N double 1.220 0.020
NO3 O2 N single 1.400 0.020
NO3 N O3 single 1.400 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
NO3 O3 N O1 120.000 3.000
NO3 O3 N O2 120.000 3.000
NO3 O1 N O2 120.000 3.000
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
NO3 plan-1 N 0.020
NO3 plan-1 O1 0.000
NO3 plan-1 O2 0.000
NO3 plan-1 O3 0.000
# ------------------------------------------------------
|
