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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
CGP CGP '2'-DEOXYCYTIDINE-2'-DEOXYGUANOSINE-3' non-polymer 62 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CGP
#
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
CGP O6G O O 0.000 0.000 0.000 0.000
CGP C6G C CR6 0.000 -0.485 0.375 -1.059
CGP N1G N NR16 0.000 -0.752 1.708 -1.404
CGP H1G H H 0.000 -0.518 2.439 -0.703
CGP C2G C CR6 0.000 -1.313 2.138 -2.630
CGP N2G N NH2 0.000 -1.486 3.492 -2.752
CGP HN2G H H 0.000 -1.718 4.053 -1.941
CGP HN1G H H 0.000 -1.383 3.941 -3.654
CGP N3G N NRD6 0.000 -1.648 1.302 -3.588
CGP C4G C CR56 0.000 -1.400 0.011 -3.275
CGP C5G C CR56 0.000 -0.861 -0.512 -2.125
CGP N7G N NRD5 0.000 -0.763 -1.871 -2.177
CGP C8G C CR15 0.000 -1.244 -2.180 -3.366
CGP H8G H H 0.000 -1.314 -3.192 -3.744
CGP N9G N NR5 0.000 -1.645 -1.070 -4.073
CGP C1D C CH1 0.000 -2.219 -1.068 -5.414
CGP H1D H H 0.000 -1.400 -1.020 -6.145
CGP O4D O O2 0.000 -3.056 0.089 -5.589
CGP C2D C CH2 0.000 -3.080 -2.283 -5.729
CGP H21G H H 0.000 -3.671 -2.624 -4.877
CGP H22G H H 0.000 -2.509 -3.121 -6.134
CGP C3D C CH1 0.000 -4.000 -1.736 -6.796
CGP H3D H H 0.000 -4.948 -2.291 -6.841
CGP O3D O OH1 0.000 -3.310 -1.765 -8.044
CGP HO3G H H 0.000 -2.462 -2.214 -7.932
CGP C4D C CH1 0.000 -4.213 -0.289 -6.365
CGP H4D H H 0.000 -4.293 0.356 -7.251
CGP C5D C CH2 0.000 -5.446 -0.114 -5.488
CGP H51G H H 0.000 -5.347 -0.725 -4.589
CGP H52G H H 0.000 -6.336 -0.423 -6.041
CGP O5D O O2 0.000 -5.564 1.251 -5.124
CGP P P P 0.000 -6.253 1.613 -3.703
CGP O1P O OP -0.500 -6.337 3.062 -3.399
CGP O2P O OP -0.500 -7.568 0.933 -3.774
CGP O3B O O2 0.000 -5.400 0.745 -2.642
CGP C3X C CH1 0.000 -5.797 0.704 -1.288
CGP H3B H H 0.000 -6.784 0.230 -1.192
CGP C4X C CH1 0.000 -4.774 -0.020 -0.428
CGP H4B H H 0.000 -3.764 0.232 -0.778
CGP C5X C CH2 0.000 -4.943 -1.528 -0.431
CGP H51C H H 0.000 -4.845 -1.909 -1.450
CGP H52C H H 0.000 -5.928 -1.791 -0.039
CGP O5B O OH1 0.000 -3.939 -2.099 0.388
CGP HO5C H H 0.000 -3.076 -1.756 0.120
CGP C2X C CH2 0.000 -5.804 2.072 -0.649
CGP H21C H H 0.000 -6.734 2.620 -0.817
CGP H22C H H 0.000 -4.958 2.693 -0.953
CGP C1X C CH1 0.000 -5.677 1.726 0.823
CGP H1B H H 0.000 -6.681 1.585 1.247
CGP O4B O O2 0.000 -4.954 0.487 0.905
CGP N1C N NR6 0.000 -4.988 2.733 1.578
CGP CC6 C CR16 0.000 -3.604 2.684 1.642
CGP H6C H H 0.000 -3.088 1.888 1.120
CGP CC5 C CR16 0.000 -2.883 3.576 2.319
CGP H5C H H 0.000 -1.802 3.524 2.359
CGP CC4 C CR6 0.000 -3.643 4.646 3.017
CGP N4C N NH2 0.000 -2.935 5.587 3.727
CGP H42C H H 0.000 -3.302 6.526 3.842
CGP H41C H H 0.000 -2.042 5.351 4.143
CGP N3C N NRD6 0.000 -4.948 4.705 2.966
CGP CC2 C CR6 0.000 -5.679 3.768 2.256
CGP O2C O O 0.000 -6.909 3.840 2.219
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
CGP O6G n/a C6G START
CGP C6G O6G N1G .
CGP N1G C6G C2G .
CGP H1G N1G . .
CGP C2G N1G N3G .
CGP N2G C2G HN1G .
CGP HN2G N2G . .
CGP HN1G N2G . .
CGP N3G C2G C4G .
CGP C4G N3G N9G .
CGP C5G C4G N7G .
CGP N7G C5G C8G .
CGP C8G N7G H8G .
CGP H8G C8G . .
CGP N9G C4G C1D .
CGP C1D N9G C2D .
CGP H1D C1D . .
CGP O4D C1D . .
CGP C2D C1D C3D .
CGP H21G C2D . .
CGP H22G C2D . .
CGP C3D C2D C4D .
CGP H3D C3D . .
CGP O3D C3D HO3G .
CGP HO3G O3D . .
CGP C4D C3D C5D .
CGP H4D C4D . .
CGP C5D C4D O5D .
CGP H51G C5D . .
CGP H52G C5D . .
CGP O5D C5D P .
CGP P O5D O3B .
CGP O1P P . .
CGP O2P P . .
CGP O3B P C3X .
CGP C3X O3B C2X .
CGP H3B C3X . .
CGP C4X C3X C5X .
CGP H4B C4X . .
CGP C5X C4X O5B .
CGP H51C C5X . .
CGP H52C C5X . .
CGP O5B C5X HO5C .
CGP HO5C O5B . .
CGP C2X C3X C1X .
CGP H21C C2X . .
CGP H22C C2X . .
CGP C1X C2X N1C .
CGP H1B C1X . .
CGP O4B C1X . .
CGP N1C C1X CC6 .
CGP CC6 N1C CC5 .
CGP H6C CC6 . .
CGP CC5 CC6 CC4 .
CGP H5C CC5 . .
CGP CC4 CC5 N3C .
CGP N4C CC4 H41C .
CGP H42C N4C . .
CGP H41C N4C . .
CGP N3C CC4 CC2 .
CGP CC2 N3C O2C .
CGP O2C CC2 . END
CGP C4X O4B . ADD
CGP N1C CC2 . ADD
CGP C4D O4D . ADD
CGP N9G C8G . ADD
CGP C5G C6G . ADD
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
CGP O1P P deloc 1.510 0.020
CGP O2P P deloc 1.510 0.020
CGP O3B P single 1.610 0.020
CGP P O5D single 1.610 0.020
CGP O5B C5X single 1.432 0.020
CGP HO5C O5B single 0.967 0.020
CGP C5X C4X single 1.524 0.020
CGP H51C C5X single 1.092 0.020
CGP H52C C5X single 1.092 0.020
CGP C4X O4B single 1.426 0.020
CGP C4X C3X single 1.524 0.020
CGP H4B C4X single 1.099 0.020
CGP O4B C1X single 1.426 0.020
CGP C3X O3B single 1.426 0.020
CGP C2X C3X single 1.524 0.020
CGP H3B C3X single 1.099 0.020
CGP C1X C2X single 1.524 0.020
CGP H21C C2X single 1.092 0.020
CGP H22C C2X single 1.092 0.020
CGP N1C C1X single 1.465 0.020
CGP H1B C1X single 1.099 0.020
CGP N1C CC2 single 1.410 0.020
CGP CC6 N1C single 1.337 0.020
CGP CC2 N3C single 1.350 0.020
CGP O2C CC2 double 1.250 0.020
CGP N3C CC4 double 1.350 0.020
CGP CC4 CC5 single 1.390 0.020
CGP N4C CC4 single 1.355 0.020
CGP CC5 CC6 double 1.390 0.020
CGP H5C CC5 single 1.083 0.020
CGP H6C CC6 single 1.083 0.020
CGP H41C N4C single 1.010 0.020
CGP H42C N4C single 1.010 0.020
CGP O5D C5D single 1.426 0.020
CGP C5D C4D single 1.524 0.020
CGP H51G C5D single 1.092 0.020
CGP H52G C5D single 1.092 0.020
CGP C4D O4D single 1.426 0.020
CGP C4D C3D single 1.524 0.020
CGP H4D C4D single 1.099 0.020
CGP O4D C1D single 1.426 0.020
CGP O3D C3D single 1.432 0.020
CGP C3D C2D single 1.524 0.020
CGP H3D C3D single 1.099 0.020
CGP HO3G O3D single 0.967 0.020
CGP C2D C1D single 1.524 0.020
CGP H21G C2D single 1.092 0.020
CGP H22G C2D single 1.092 0.020
CGP C1D N9G single 1.485 0.020
CGP H1D C1D single 1.099 0.020
CGP N9G C8G single 1.337 0.020
CGP N9G C4G single 1.337 0.020
CGP C8G N7G double 1.350 0.020
CGP H8G C8G single 1.083 0.020
CGP N7G C5G single 1.350 0.020
CGP C5G C6G single 1.490 0.020
CGP C5G C4G double 1.490 0.020
CGP C6G O6G double 1.250 0.020
CGP N1G C6G single 1.337 0.020
CGP C2G N1G single 1.337 0.020
CGP H1G N1G single 1.040 0.020
CGP N2G C2G single 1.355 0.020
CGP N3G C2G double 1.350 0.020
CGP HN1G N2G single 1.010 0.020
CGP HN2G N2G single 1.010 0.020
CGP C4G N3G single 1.355 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
CGP O6G C6G N1G 120.000 3.000
CGP O6G C6G C5G 120.000 3.000
CGP N1G C6G C5G 120.000 3.000
CGP C6G N1G H1G 120.000 3.000
CGP C6G N1G C2G 120.000 3.000
CGP H1G N1G C2G 120.000 3.000
CGP N1G C2G N2G 120.000 3.000
CGP N1G C2G N3G 120.000 3.000
CGP N2G C2G N3G 120.000 3.000
CGP C2G N2G HN2G 120.000 3.000
CGP C2G N2G HN1G 120.000 3.000
CGP HN2G N2G HN1G 120.000 3.000
CGP C2G N3G C4G 120.000 3.000
CGP N3G C4G C5G 120.000 3.000
CGP N3G C4G N9G 132.000 3.000
CGP C5G C4G N9G 108.000 3.000
CGP C4G C5G N7G 108.000 3.000
CGP C4G C5G C6G 120.000 3.000
CGP N7G C5G C6G 132.000 3.000
CGP C5G N7G C8G 108.000 3.000
CGP N7G C8G H8G 126.000 3.000
CGP N7G C8G N9G 108.000 3.000
CGP H8G C8G N9G 126.000 3.000
CGP C4G N9G C1D 126.000 3.000
CGP C4G N9G C8G 108.000 3.000
CGP C1D N9G C8G 126.000 3.000
CGP N9G C1D H1D 109.470 3.000
CGP N9G C1D O4D 109.470 3.000
CGP N9G C1D C2D 109.470 3.000
CGP H1D C1D O4D 109.470 3.000
CGP H1D C1D C2D 108.340 3.000
CGP O4D C1D C2D 109.470 3.000
CGP C1D O4D C4D 111.800 3.000
CGP C1D C2D H21G 109.470 3.000
CGP C1D C2D H22G 109.470 3.000
CGP C1D C2D C3D 111.000 3.000
CGP H21G C2D H22G 107.900 3.000
CGP H21G C2D C3D 109.470 3.000
CGP H22G C2D C3D 109.470 3.000
CGP C2D C3D H3D 108.340 3.000
CGP C2D C3D O3D 109.470 3.000
CGP C2D C3D C4D 111.000 3.000
CGP H3D C3D O3D 109.470 3.000
CGP H3D C3D C4D 108.340 3.000
CGP O3D C3D C4D 109.470 3.000
CGP C3D O3D HO3G 109.470 3.000
CGP C3D C4D H4D 108.340 3.000
CGP C3D C4D C5D 111.000 3.000
CGP C3D C4D O4D 109.470 3.000
CGP H4D C4D C5D 108.340 3.000
CGP H4D C4D O4D 109.470 3.000
CGP C5D C4D O4D 109.470 3.000
CGP C4D C5D H51G 109.470 3.000
CGP C4D C5D H52G 109.470 3.000
CGP C4D C5D O5D 109.470 3.000
CGP H51G C5D H52G 107.900 3.000
CGP H51G C5D O5D 109.470 3.000
CGP H52G C5D O5D 109.470 3.000
CGP C5D O5D P 120.500 3.000
CGP O5D P O1P 108.200 3.000
CGP O5D P O2P 108.200 3.000
CGP O5D P O3B 102.600 3.000
CGP O1P P O2P 119.900 3.000
CGP O1P P O3B 108.200 3.000
CGP O2P P O3B 108.200 3.000
CGP P O3B C3X 120.500 3.000
CGP O3B C3X H3B 109.470 3.000
CGP O3B C3X C4X 109.470 3.000
CGP O3B C3X C2X 109.470 3.000
CGP H3B C3X C4X 108.340 3.000
CGP H3B C3X C2X 108.340 3.000
CGP C4X C3X C2X 111.000 3.000
CGP C3X C4X H4B 108.340 3.000
CGP C3X C4X C5X 111.000 3.000
CGP C3X C4X O4B 109.470 3.000
CGP H4B C4X C5X 108.340 3.000
CGP H4B C4X O4B 109.470 3.000
CGP C5X C4X O4B 109.470 3.000
CGP C4X C5X H51C 109.470 3.000
CGP C4X C5X H52C 109.470 3.000
CGP C4X C5X O5B 109.470 3.000
CGP H51C C5X H52C 107.900 3.000
CGP H51C C5X O5B 109.470 3.000
CGP H52C C5X O5B 109.470 3.000
CGP C5X O5B HO5C 109.470 3.000
CGP C3X C2X H21C 109.470 3.000
CGP C3X C2X H22C 109.470 3.000
CGP C3X C2X C1X 111.000 3.000
CGP H21C C2X H22C 107.900 3.000
CGP H21C C2X C1X 109.470 3.000
CGP H22C C2X C1X 109.470 3.000
CGP C2X C1X H1B 108.340 3.000
CGP C2X C1X O4B 109.470 3.000
CGP C2X C1X N1C 109.470 3.000
CGP H1B C1X O4B 109.470 3.000
CGP H1B C1X N1C 109.470 3.000
CGP O4B C1X N1C 109.470 3.000
CGP C1X O4B C4X 111.800 3.000
CGP C1X N1C CC6 120.000 3.000
CGP C1X N1C CC2 120.000 3.000
CGP CC6 N1C CC2 120.000 3.000
CGP N1C CC6 H6C 120.000 3.000
CGP N1C CC6 CC5 120.000 3.000
CGP H6C CC6 CC5 120.000 3.000
CGP CC6 CC5 H5C 120.000 3.000
CGP CC6 CC5 CC4 120.000 3.000
CGP H5C CC5 CC4 120.000 3.000
CGP CC5 CC4 N4C 120.000 3.000
CGP CC5 CC4 N3C 120.000 3.000
CGP N4C CC4 N3C 120.000 3.000
CGP CC4 N4C H42C 120.000 3.000
CGP CC4 N4C H41C 120.000 3.000
CGP H42C N4C H41C 120.000 3.000
CGP CC4 N3C CC2 120.000 3.000
CGP N3C CC2 O2C 120.000 3.000
CGP N3C CC2 N1C 120.000 3.000
CGP O2C CC2 N1C 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
CGP CONST_1 O6G C6G N1G C2G 180.000 0.000 0
CGP CONST_2 C6G N1G C2G N3G 0.000 0.000 0
CGP CONST_3 N1G C2G N2G HN1G 146.377 0.000 0
CGP CONST_4 N1G C2G N3G C4G 0.000 0.000 0
CGP CONST_5 C2G N3G C4G N9G 180.000 0.000 0
CGP CONST_6 N3G C4G C5G N7G 180.000 0.000 0
CGP CONST_7 C4G C5G C6G O6G 180.000 0.000 0
CGP CONST_8 C4G C5G N7G C8G 0.000 0.000 0
CGP CONST_9 C5G N7G C8G N9G 0.000 0.000 0
CGP CONST_10 N3G C4G N9G C1D 0.000 0.000 0
CGP CONST_11 C4G N9G C8G N7G 0.000 0.000 0
CGP var_1 C4G N9G C1D C2D -146.548 20.000 1
CGP var_2 N9G C1D O4D C4D -150.000 20.000 1
CGP var_3 N9G C1D C2D C3D 150.000 20.000 3
CGP var_4 C1D C2D C3D C4D -30.000 20.000 3
CGP var_5 C2D C3D O3D HO3G 6.216 20.000 1
CGP var_6 C2D C3D C4D C5D -90.000 20.000 3
CGP var_7 C3D C4D O4D C1D 0.000 20.000 1
CGP var_8 C3D C4D C5D O5D 179.500 20.000 3
CGP var_9 C4D C5D O5D P -149.953 20.000 1
CGP var_10 C5D O5D P O3B 54.006 20.000 1
CGP var_11 O5D P O3B C3X -173.889 20.000 1
CGP var_12 P O3B C3X C2X -60.000 20.000 1
CGP var_13 O3B C3X C4X C5X -90.000 20.000 3
CGP var_14 C3X C4X O4B C1X -30.000 20.000 1
CGP var_15 C3X C4X C5X O5B 179.520 20.000 3
CGP var_16 C4X C5X O5B HO5C -51.473 20.000 1
CGP var_17 O3B C3X C2X C1X -150.000 20.000 3
CGP var_18 C3X C2X C1X N1C 150.000 20.000 3
CGP var_19 C2X C1X O4B C4X 0.000 20.000 1
CGP var_20 C2X C1X N1C CC6 -86.387 20.000 1
CGP CONST_12 C1X N1C CC2 N3C 180.000 0.000 0
CGP CONST_13 C1X N1C CC6 CC5 180.000 0.000 0
CGP CONST_14 N1C CC6 CC5 CC4 0.000 0.000 0
CGP CONST_15 CC6 CC5 CC4 N3C 0.000 0.000 0
CGP CONST_16 CC5 CC4 N4C H41C -28.986 0.000 0
CGP CONST_17 CC5 CC4 N3C CC2 0.000 0.000 0
CGP CONST_18 CC4 N3C CC2 O2C 180.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
CGP chir_01 C4X C5X O4B C3X positiv
CGP chir_02 C3X C4X O3B C2X positiv
CGP chir_03 C1X O4B C2X N1C positiv
CGP chir_04 C4D C5D O4D C3D negativ
CGP chir_05 C3D C4D O3D C2D negativ
CGP chir_06 C1D O4D C2D N9G positiv
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
CGP plan-1 N1C 0.020
CGP plan-1 C1X 0.020
CGP plan-1 CC2 0.020
CGP plan-1 CC6 0.020
CGP plan-1 N3C 0.020
CGP plan-1 CC4 0.020
CGP plan-1 CC5 0.020
CGP plan-1 O2C 0.020
CGP plan-1 N4C 0.020
CGP plan-1 H5C 0.020
CGP plan-1 H6C 0.020
CGP plan-1 H42C 0.020
CGP plan-1 H41C 0.020
CGP plan-2 N4C 0.020
CGP plan-2 CC4 0.020
CGP plan-2 H41C 0.020
CGP plan-2 H42C 0.020
CGP plan-3 N9G 0.020
CGP plan-3 C1D 0.020
CGP plan-3 C8G 0.020
CGP plan-3 C4G 0.020
CGP plan-3 N7G 0.020
CGP plan-3 H8G 0.020
CGP plan-3 C5G 0.020
CGP plan-3 C6G 0.020
CGP plan-3 N1G 0.020
CGP plan-3 C2G 0.020
CGP plan-3 N3G 0.020
CGP plan-3 O6G 0.020
CGP plan-3 H1G 0.020
CGP plan-3 N2G 0.020
CGP plan-3 HN2G 0.020
CGP plan-3 HN1G 0.020
CGP plan-4 N2G 0.020
CGP plan-4 C2G 0.020
CGP plan-4 HN1G 0.020
CGP plan-4 HN2G 0.020
# ------------------------------------------------------
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