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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
I08 I08 '(3R,4S)-N-(4-{TRANS-2-[4-(2-FLUORO-6' non-polymer 64 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_I08
#
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
I08 O22 O O 0.000 0.000 0.000 0.000
I08 C21 C C 0.000 -1.007 -0.257 0.630
I08 C14 C CR6 0.000 -1.413 -1.667 0.834
I08 C15 C CR16 0.000 -2.565 -1.985 1.561
I08 H15 H H 0.000 -3.176 -1.202 1.992
I08 C16 C CR16 0.000 -2.910 -3.314 1.721
I08 H16 H H 0.000 -3.805 -3.570 2.275
I08 N11 N NRD6 0.000 -2.165 -4.272 1.209
I08 C12 C CR16 0.000 -1.069 -4.016 0.522
I08 H12 H H 0.000 -0.488 -4.836 0.119
I08 C13 C CR16 0.000 -0.653 -2.717 0.309
I08 H13 H H 0.000 0.248 -2.514 -0.256
I08 N23 N NH1 0.000 -1.753 0.740 1.145
I08 H23 H H 0.000 -2.589 0.526 1.670
I08 C31 C CH1 0.000 -1.351 2.135 0.944
I08 H31 H H 0.000 -0.854 2.215 -0.033
I08 C32 C CH2 0.000 -0.337 2.511 2.036
I08 H321 H H 0.000 0.607 2.024 1.780
I08 H322 H H 0.000 -0.712 2.103 2.977
I08 N33 N NH1 0.000 -0.118 3.966 2.180
I08 H33 H H 0.000 -0.032 4.464 3.054
I08 C34 C CH2 0.000 -0.049 4.555 0.864
I08 H341 H H 0.000 0.199 3.800 0.115
I08 H342 H H 0.000 0.696 5.353 0.837
I08 C35 C CH2 0.000 -1.434 5.139 0.564
I08 H351 H H 0.000 -1.288 5.988 -0.107
I08 H352 H H 0.000 -1.848 5.492 1.510
I08 C36 C CH2 0.000 -2.355 4.188 -0.047
I08 H362 H H 0.000 -1.929 3.825 -0.984
I08 H361 H H 0.000 -3.305 4.686 -0.249
I08 C37 C CH1 0.000 -2.590 2.990 0.919
I08 H37 H H 0.000 -2.799 3.366 1.930
I08 C41 C C1 0.000 -3.758 2.172 0.432
I08 H41 H H 0.000 -3.730 1.721 -0.546
I08 C42 C C1 0.000 -4.822 2.008 1.209
I08 H42 H H 0.000 -4.851 2.459 2.186
I08 C51 C CR6 0.000 -5.967 1.206 0.732
I08 C56 C CR16 0.000 -7.087 1.033 1.550
I08 H56 H H 0.000 -7.115 1.487 2.533
I08 C55 C CR16 0.000 -8.150 0.289 1.108
I08 H55 H H 0.000 -9.019 0.155 1.741
I08 C52 C CR16 0.000 -5.931 0.620 -0.536
I08 H52 H H 0.000 -5.065 0.759 -1.172
I08 C53 C CR16 0.000 -6.990 -0.130 -0.976
I08 H53 H H 0.000 -6.957 -0.592 -1.954
I08 C54 C CR6 0.000 -8.113 -0.298 -0.161
I08 C61 C C 0.000 -9.258 -1.100 -0.637
I08 O62 O O 0.000 -10.271 -1.172 0.033
I08 C71 C CR6 0.000 -9.174 -1.811 -1.924
I08 C76 C CR6 0.000 -8.662 -3.114 -1.976
I08 F96 F F 0.000 -8.237 -3.720 -0.847
I08 C72 C CR6 0.000 -9.613 -1.191 -3.104
I08 O92 O OH1 0.000 -10.117 0.068 -3.063
I08 H92 H H 0.000 -11.081 0.026 -2.999
I08 C73 C CR16 0.000 -9.530 -1.868 -4.310
I08 H73 H H 0.000 -9.868 -1.391 -5.222
I08 C74 C CR16 0.000 -9.018 -3.151 -4.353
I08 H74 H H 0.000 -8.956 -3.674 -5.299
I08 C75 C CR6 0.000 -8.582 -3.772 -3.191
I08 O95 O O2 0.000 -8.079 -5.036 -3.247
I08 C98 C CH3 0.000 -8.132 -5.442 -4.615
I08 H983 H H 0.000 -7.550 -4.781 -5.203
I08 H982 H H 0.000 -7.748 -6.425 -4.708
I08 H981 H H 0.000 -9.136 -5.423 -4.952
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
I08 O22 n/a C21 START
I08 C21 O22 N23 .
I08 C14 C21 C15 .
I08 C15 C14 C16 .
I08 H15 C15 . .
I08 C16 C15 N11 .
I08 H16 C16 . .
I08 N11 C16 C12 .
I08 C12 N11 C13 .
I08 H12 C12 . .
I08 C13 C12 H13 .
I08 H13 C13 . .
I08 N23 C21 C31 .
I08 H23 N23 . .
I08 C31 N23 C37 .
I08 H31 C31 . .
I08 C32 C31 N33 .
I08 H321 C32 . .
I08 H322 C32 . .
I08 N33 C32 C34 .
I08 H33 N33 . .
I08 C34 N33 C35 .
I08 H341 C34 . .
I08 H342 C34 . .
I08 C35 C34 C36 .
I08 H351 C35 . .
I08 H352 C35 . .
I08 C36 C35 H361 .
I08 H362 C36 . .
I08 H361 C36 . .
I08 C37 C31 C41 .
I08 H37 C37 . .
I08 C41 C37 C42 .
I08 H41 C41 . .
I08 C42 C41 C51 .
I08 H42 C42 . .
I08 C51 C42 C52 .
I08 C56 C51 C55 .
I08 H56 C56 . .
I08 C55 C56 H55 .
I08 H55 C55 . .
I08 C52 C51 C53 .
I08 H52 C52 . .
I08 C53 C52 C54 .
I08 H53 C53 . .
I08 C54 C53 C61 .
I08 C61 C54 C71 .
I08 O62 C61 . .
I08 C71 C61 C72 .
I08 C76 C71 F96 .
I08 F96 C76 . .
I08 C72 C71 C73 .
I08 O92 C72 H92 .
I08 H92 O92 . .
I08 C73 C72 C74 .
I08 H73 C73 . .
I08 C74 C73 C75 .
I08 H74 C74 . .
I08 C75 C74 O95 .
I08 O95 C75 C98 .
I08 C98 O95 H981 .
I08 H983 C98 . .
I08 H982 C98 . .
I08 H981 C98 . END
I08 C76 C75 . ADD
I08 C54 C55 . ADD
I08 C37 C36 . ADD
I08 C14 C13 . 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
I08 F96 C76 single 1.345 0.020
I08 C76 C75 double 1.487 0.020
I08 C76 C71 single 1.487 0.020
I08 O95 C75 single 1.370 0.020
I08 C75 C74 single 1.390 0.020
I08 C98 O95 single 1.426 0.020
I08 H981 C98 single 1.059 0.020
I08 H982 C98 single 1.059 0.020
I08 H983 C98 single 1.059 0.020
I08 C74 C73 double 1.390 0.020
I08 H74 C74 single 1.083 0.020
I08 C73 C72 single 1.390 0.020
I08 H73 C73 single 1.083 0.020
I08 O92 C72 single 1.362 0.020
I08 C72 C71 double 1.487 0.020
I08 H92 O92 single 0.967 0.020
I08 C71 C61 single 1.500 0.020
I08 O62 C61 double 1.220 0.020
I08 C61 C54 single 1.500 0.020
I08 C54 C55 single 1.390 0.020
I08 C54 C53 double 1.390 0.020
I08 C55 C56 double 1.390 0.020
I08 H55 C55 single 1.083 0.020
I08 C56 C51 single 1.390 0.020
I08 H56 C56 single 1.083 0.020
I08 C53 C52 single 1.390 0.020
I08 H53 C53 single 1.083 0.020
I08 C52 C51 double 1.390 0.020
I08 H52 C52 single 1.083 0.020
I08 C51 C42 single 1.480 0.020
I08 C42 C41 double 1.330 0.020
I08 H42 C42 single 1.077 0.020
I08 C41 C37 single 1.510 0.020
I08 H41 C41 single 1.077 0.020
I08 C37 C36 single 1.524 0.020
I08 C37 C31 single 1.524 0.020
I08 H37 C37 single 1.099 0.020
I08 C36 C35 single 1.524 0.020
I08 H361 C36 single 1.092 0.020
I08 H362 C36 single 1.092 0.020
I08 C35 C34 single 1.524 0.020
I08 H351 C35 single 1.092 0.020
I08 H352 C35 single 1.092 0.020
I08 C34 N33 single 1.450 0.020
I08 H341 C34 single 1.092 0.020
I08 H342 C34 single 1.092 0.020
I08 N33 C32 single 1.450 0.020
I08 H33 N33 single 1.010 0.020
I08 C32 C31 single 1.524 0.020
I08 H321 C32 single 1.092 0.020
I08 H322 C32 single 1.092 0.020
I08 C31 N23 single 1.450 0.020
I08 H31 C31 single 1.099 0.020
I08 N23 C21 single 1.330 0.020
I08 H23 N23 single 1.010 0.020
I08 C21 O22 double 1.220 0.020
I08 C14 C21 single 1.500 0.020
I08 C14 C13 single 1.390 0.020
I08 C15 C14 double 1.390 0.020
I08 C13 C12 double 1.390 0.020
I08 H13 C13 single 1.083 0.020
I08 C12 N11 single 1.337 0.020
I08 H12 C12 single 1.083 0.020
I08 N11 C16 double 1.337 0.020
I08 C16 C15 single 1.390 0.020
I08 H16 C16 single 1.083 0.020
I08 H15 C15 single 1.083 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
I08 O22 C21 C14 120.500 3.000
I08 O22 C21 N23 123.000 3.000
I08 C14 C21 N23 120.000 3.000
I08 C21 C14 C15 120.000 3.000
I08 C21 C14 C13 120.000 3.000
I08 C15 C14 C13 120.000 3.000
I08 C14 C15 H15 120.000 3.000
I08 C14 C15 C16 120.000 3.000
I08 H15 C15 C16 120.000 3.000
I08 C15 C16 H16 120.000 3.000
I08 C15 C16 N11 120.000 3.000
I08 H16 C16 N11 120.000 3.000
I08 C16 N11 C12 120.000 3.000
I08 N11 C12 H12 120.000 3.000
I08 N11 C12 C13 120.000 3.000
I08 H12 C12 C13 120.000 3.000
I08 C12 C13 H13 120.000 3.000
I08 C12 C13 C14 120.000 3.000
I08 H13 C13 C14 120.000 3.000
I08 C21 N23 H23 120.000 3.000
I08 C21 N23 C31 121.500 3.000
I08 H23 N23 C31 118.500 3.000
I08 N23 C31 H31 108.550 3.000
I08 N23 C31 C32 110.000 3.000
I08 N23 C31 C37 110.000 3.000
I08 H31 C31 C32 108.340 3.000
I08 H31 C31 C37 108.340 3.000
I08 C32 C31 C37 111.000 3.000
I08 C31 C32 H321 109.470 3.000
I08 C31 C32 H322 109.470 3.000
I08 C31 C32 N33 110.000 3.000
I08 H321 C32 H322 107.900 3.000
I08 H321 C32 N33 109.470 3.000
I08 H322 C32 N33 109.470 3.000
I08 C32 N33 H33 118.500 3.000
I08 C32 N33 C34 120.000 3.000
I08 H33 N33 C34 118.500 3.000
I08 N33 C34 H341 109.470 3.000
I08 N33 C34 H342 109.470 3.000
I08 N33 C34 C35 112.000 3.000
I08 H341 C34 H342 107.900 3.000
I08 H341 C34 C35 109.470 3.000
I08 H342 C34 C35 109.470 3.000
I08 C34 C35 H351 109.470 3.000
I08 C34 C35 H352 109.470 3.000
I08 C34 C35 C36 111.000 3.000
I08 H351 C35 H352 107.900 3.000
I08 H351 C35 C36 109.470 3.000
I08 H352 C35 C36 109.470 3.000
I08 C35 C36 H362 109.470 3.000
I08 C35 C36 H361 109.470 3.000
I08 C35 C36 C37 111.000 3.000
I08 H362 C36 H361 107.900 3.000
I08 H362 C36 C37 109.470 3.000
I08 H361 C36 C37 109.470 3.000
I08 C31 C37 H37 108.340 3.000
I08 C31 C37 C41 109.470 3.000
I08 C31 C37 C36 111.000 3.000
I08 H37 C37 C41 108.810 3.000
I08 H37 C37 C36 108.340 3.000
I08 C41 C37 C36 109.470 3.000
I08 C37 C41 H41 120.000 3.000
I08 C37 C41 C42 120.000 3.000
I08 H41 C41 C42 120.000 3.000
I08 C41 C42 H42 120.000 3.000
I08 C41 C42 C51 120.000 3.000
I08 H42 C42 C51 120.000 3.000
I08 C42 C51 C56 120.000 3.000
I08 C42 C51 C52 120.000 3.000
I08 C56 C51 C52 120.000 3.000
I08 C51 C56 H56 120.000 3.000
I08 C51 C56 C55 120.000 3.000
I08 H56 C56 C55 120.000 3.000
I08 C56 C55 H55 120.000 3.000
I08 C56 C55 C54 120.000 3.000
I08 H55 C55 C54 120.000 3.000
I08 C51 C52 H52 120.000 3.000
I08 C51 C52 C53 120.000 3.000
I08 H52 C52 C53 120.000 3.000
I08 C52 C53 H53 120.000 3.000
I08 C52 C53 C54 120.000 3.000
I08 H53 C53 C54 120.000 3.000
I08 C53 C54 C61 120.000 3.000
I08 C53 C54 C55 120.000 3.000
I08 C61 C54 C55 120.000 3.000
I08 C54 C61 O62 120.500 3.000
I08 C54 C61 C71 120.000 3.000
I08 O62 C61 C71 120.500 3.000
I08 C61 C71 C76 120.000 3.000
I08 C61 C71 C72 120.000 3.000
I08 C76 C71 C72 120.000 3.000
I08 C71 C76 F96 120.000 3.000
I08 C71 C76 C75 120.000 3.000
I08 F96 C76 C75 120.000 3.000
I08 C71 C72 O92 120.000 3.000
I08 C71 C72 C73 120.000 3.000
I08 O92 C72 C73 120.000 3.000
I08 C72 O92 H92 109.470 3.000
I08 C72 C73 H73 120.000 3.000
I08 C72 C73 C74 120.000 3.000
I08 H73 C73 C74 120.000 3.000
I08 C73 C74 H74 120.000 3.000
I08 C73 C74 C75 120.000 3.000
I08 H74 C74 C75 120.000 3.000
I08 C74 C75 O95 120.000 3.000
I08 C74 C75 C76 120.000 3.000
I08 O95 C75 C76 120.000 3.000
I08 C75 O95 C98 120.000 3.000
I08 O95 C98 H983 109.470 3.000
I08 O95 C98 H982 109.470 3.000
I08 O95 C98 H981 109.470 3.000
I08 H983 C98 H982 109.470 3.000
I08 H983 C98 H981 109.470 3.000
I08 H982 C98 H981 109.470 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
I08 var_1 O22 C21 C14 C15 179.712 20.000 1
I08 CONST_1 C21 C14 C13 C12 180.000 0.000 0
I08 CONST_2 C21 C14 C15 C16 180.000 0.000 0
I08 CONST_3 C14 C15 C16 N11 0.000 0.000 0
I08 CONST_4 C15 C16 N11 C12 0.000 0.000 0
I08 CONST_5 C16 N11 C12 C13 0.000 0.000 0
I08 CONST_6 N11 C12 C13 C14 0.000 0.000 0
I08 CONST_7 O22 C21 N23 C31 0.000 0.000 0
I08 var_2 C21 N23 C31 C37 149.944 20.000 3
I08 var_3 N23 C31 C32 N33 -164.543 20.000 3
I08 var_4 C31 C32 N33 C34 -41.622 20.000 3
I08 var_5 C32 N33 C34 C35 98.178 20.000 3
I08 var_6 N33 C34 C35 C36 -87.845 20.000 3
I08 var_7 C34 C35 C36 C37 61.163 20.000 3
I08 var_8 N23 C31 C37 C41 -27.693 20.000 3
I08 var_9 C31 C37 C36 C35 -72.638 20.000 3
I08 var_10 C31 C37 C41 C42 120.315 20.000 1
I08 CONST_8 C37 C41 C42 C51 -180.000 0.000 0
I08 var_11 C41 C42 C51 C52 0.020 20.000 1
I08 CONST_9 C42 C51 C56 C55 180.000 0.000 0
I08 CONST_10 C51 C56 C55 C54 0.000 0.000 0
I08 CONST_11 C42 C51 C52 C53 180.000 0.000 0
I08 CONST_12 C51 C52 C53 C54 0.000 0.000 0
I08 CONST_13 C52 C53 C54 C61 180.000 0.000 0
I08 CONST_14 C53 C54 C55 C56 0.000 0.000 0
I08 var_12 C53 C54 C61 C71 4.916 20.000 1
I08 var_13 C54 C61 C71 C72 -91.714 20.000 1
I08 CONST_15 C61 C71 C76 F96 0.000 0.000 0
I08 CONST_16 C71 C76 C75 C74 0.000 0.000 0
I08 CONST_17 C61 C71 C72 C73 180.000 0.000 0
I08 var_14 C71 C72 O92 H92 -94.937 20.000 1
I08 CONST_18 C71 C72 C73 C74 0.000 0.000 0
I08 CONST_19 C72 C73 C74 C75 0.000 0.000 0
I08 CONST_20 C73 C74 C75 O95 180.000 0.000 0
I08 var_15 C74 C75 O95 C98 0.015 20.000 1
I08 var_16 C75 O95 C98 H981 -60.024 20.000 1
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
I08 chir_01 C37 C41 C36 C31 positiv
I08 chir_02 C31 C37 C32 N23 negativ
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
I08 plan-1 C76 0.020
I08 plan-1 F96 0.020
I08 plan-1 C75 0.020
I08 plan-1 C71 0.020
I08 plan-1 C74 0.020
I08 plan-1 C73 0.020
I08 plan-1 C72 0.020
I08 plan-1 O95 0.020
I08 plan-1 H74 0.020
I08 plan-1 H73 0.020
I08 plan-1 O92 0.020
I08 plan-1 C61 0.020
I08 plan-2 C61 0.020
I08 plan-2 C71 0.020
I08 plan-2 O62 0.020
I08 plan-2 C54 0.020
I08 plan-3 C54 0.020
I08 plan-3 C61 0.020
I08 plan-3 C55 0.020
I08 plan-3 C53 0.020
I08 plan-3 C56 0.020
I08 plan-3 C52 0.020
I08 plan-3 C51 0.020
I08 plan-3 H55 0.020
I08 plan-3 H56 0.020
I08 plan-3 H53 0.020
I08 plan-3 H52 0.020
I08 plan-3 C42 0.020
I08 plan-3 H42 0.020
I08 plan-4 C42 0.020
I08 plan-4 C51 0.020
I08 plan-4 C41 0.020
I08 plan-4 H42 0.020
I08 plan-4 C37 0.020
I08 plan-4 H41 0.020
I08 plan-5 N33 0.020
I08 plan-5 C34 0.020
I08 plan-5 C32 0.020
I08 plan-5 H33 0.020
I08 plan-6 N23 0.020
I08 plan-6 C31 0.020
I08 plan-6 C21 0.020
I08 plan-6 H23 0.020
I08 plan-7 C21 0.020
I08 plan-7 N23 0.020
I08 plan-7 O22 0.020
I08 plan-7 C14 0.020
I08 plan-7 H23 0.020
I08 plan-8 C14 0.020
I08 plan-8 C21 0.020
I08 plan-8 C13 0.020
I08 plan-8 C15 0.020
I08 plan-8 C12 0.020
I08 plan-8 N11 0.020
I08 plan-8 C16 0.020
I08 plan-8 H13 0.020
I08 plan-8 H12 0.020
I08 plan-8 H16 0.020
I08 plan-8 H15 0.020
# ------------------------------------------------------
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