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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
PON PON 'IMIDO DIPHOSPHATE ' non-polymer 11 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PON
#
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
PON O6 O O -1.000 0.000 0.000 0.000
PON P2 P P 0.000 -1.574 -0.030 0.337
PON N7 N N 0.000 -1.777 -0.424 1.826
PON H7 H H 0.000 -1.399 0.124 2.485
PON O5 O OH1 0.000 -2.207 1.427 0.077
PON HO5 H H 0.000 -3.149 1.581 0.233
PON O3 O O2 0.000 -2.305 -1.109 -0.608
PON P1 P P 0.000 -2.055 -0.641 -2.128
PON O1 O OP -0.666 -2.941 0.545 -2.442
PON O2 O OP -0.666 -2.386 -1.780 -3.068
PON O4 O OP -0.666 -0.605 -0.247 -2.303
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
PON O6 n/a P2 START
PON P2 O6 O3 .
PON N7 P2 H7 .
PON H7 N7 . .
PON O5 P2 HO5 .
PON HO5 O5 . .
PON O3 P2 P1 .
PON P1 O3 O4 .
PON O1 P1 . .
PON O2 P1 . .
PON O4 P1 . 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
PON O1 P1 deloc 1.510 0.020
PON O2 P1 deloc 1.510 0.020
PON P1 O3 single 1.610 0.020
PON O4 P1 deloc 1.510 0.020
PON O3 P2 single 1.610 0.020
PON O5 P2 single 1.610 0.020
PON P2 O6 single 1.610 0.020
PON N7 P2 double 1.670 0.020
PON HO5 O5 single 0.967 0.020
PON H7 N7 single 0.954 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
PON O6 P2 N7 109.500 3.000
PON O6 P2 O5 109.500 3.000
PON O6 P2 O3 109.500 3.000
PON N7 P2 O5 109.500 3.000
PON N7 P2 O3 109.500 3.000
PON O5 P2 O3 109.500 3.000
PON P2 N7 H7 120.000 3.000
PON P2 O5 HO5 120.000 3.000
PON P2 O3 P1 120.500 3.000
PON O3 P1 O1 108.200 3.000
PON O3 P1 O2 108.200 3.000
PON O3 P1 O4 108.200 3.000
PON O1 P1 O2 119.900 3.000
PON O1 P1 O4 119.900 3.000
PON O2 P1 O4 119.900 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
PON var_1 O6 P2 N7 H7 59.950 20.000 1
PON var_2 O6 P2 O5 HO5 -179.975 20.000 1
PON var_3 O6 P2 O3 P1 -59.979 20.000 1
PON var_4 P2 O3 P1 O4 44.988 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
PON plan-1 N7 0.020
PON plan-1 P2 0.000
PON plan-1 H7 0.000
# ------------------------------------------------------
|
