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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
XC2 XC2 '"(3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-Y' non-polymer 61 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XC2
#
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
XC2 O32 O OC -0.500 0.000 0.000 0.000
XC2 C23 C C 0.000 0.247 -0.916 0.816
XC2 O33 O OC -0.500 1.209 -0.907 1.615
XC2 C11 C CH1 0.000 -0.561 -2.174 0.972
XC2 H11 H H 0.000 -0.493 -2.533 2.009
XC2 C5 C CH2 0.000 -0.097 -3.263 0.018
XC2 H5C2 H H 0.000 -0.289 -4.262 0.415
XC2 H5C1 H H 0.000 0.963 -3.167 -0.226
XC2 N10 N NR6 0.000 -1.949 -1.830 0.657
XC2 C10 C CR6 0.000 -2.777 -1.202 1.573
XC2 O25 O O 0.000 -2.434 -0.905 2.717
XC2 C9 C CR6 0.000 -4.168 -0.886 1.088
XC2 C26 C CH2 0.000 -5.024 -0.152 2.086
XC2 H261 H H 0.000 -5.365 -0.831 2.871
XC2 H262 H H 0.000 -5.889 0.295 1.593
XC2 N5 N NT 0.000 -4.198 0.899 2.673
XC2 C4 C CH2 0.000 -4.942 1.633 3.706
XC2 H4C1 H H 0.000 -5.239 0.940 4.496
XC2 H4C2 H H 0.000 -5.834 2.078 3.259
XC2 C34 C CH2 0.000 -4.064 2.733 4.295
XC2 H341 H H 0.000 -3.197 2.276 4.776
XC2 H342 H H 0.000 -4.640 3.288 5.038
XC2 O3 O O2 0.000 -3.626 3.623 3.268
XC2 C2 C CH2 0.000 -2.873 2.924 2.276
XC2 H2C1 H H 0.000 -1.995 2.476 2.747
XC2 H2C2 H H 0.000 -2.553 3.631 1.509
XC2 C1 C CH2 0.000 -3.724 1.829 1.639
XC2 H1C2 H H 0.000 -3.122 1.285 0.908
XC2 H1C1 H H 0.000 -4.580 2.285 1.137
XC2 C8 C CR6 0.000 -4.542 -1.249 -0.161
XC2 C7 C CR6 0.000 -3.588 -1.914 -1.082
XC2 C22 C CH1 0.000 -4.070 -2.252 -2.452
XC2 H22 H H 0.000 -4.529 -3.242 -2.579
XC2 C30 C CH2 0.000 -4.635 -1.152 -3.270
XC2 H301 H H 0.000 -4.529 -0.087 -3.051
XC2 H302 H H 0.000 -5.307 -1.282 -4.120
XC2 C31 C CH2 0.000 -3.290 -1.732 -3.600
XC2 H312 H H 0.000 -2.334 -1.343 -3.246
XC2 H311 H H 0.000 -3.112 -2.538 -4.315
XC2 C6 C CR6 0.000 -2.352 -2.180 -0.615
XC2 S6 S S2 0.000 -1.092 -3.004 -1.482
XC2 C24 C CH2 0.000 -5.950 -1.031 -0.672
XC2 H241 H H 0.000 -5.886 -0.630 -1.686
XC2 H242 H H 0.000 -6.439 -0.302 -0.024
XC2 C15 C CR6 0.000 -6.743 -2.302 -0.686
XC2 C16 C CR66 0.000 -7.767 -2.529 -1.620
XC2 C29 C CR16 0.000 -8.098 -1.572 -2.592
XC2 H29 H H 0.000 -7.556 -0.635 -2.628
XC2 C28 C CR16 0.000 -9.119 -1.816 -3.512
XC2 H28 H H 0.000 -9.365 -1.070 -4.258
XC2 C27 C CR16 0.000 -9.820 -3.017 -3.472
XC2 H27 H H 0.000 -10.613 -3.204 -4.186
XC2 C21 C CR16 0.000 -9.504 -3.980 -2.513
XC2 H21 H H 0.000 -10.053 -4.913 -2.489
XC2 C17 C CR66 0.000 -8.480 -3.751 -1.579
XC2 C18 C CR16 0.000 -8.149 -4.708 -0.607
XC2 H18 H H 0.000 -8.691 -5.645 -0.571
XC2 C19 C CR16 0.000 -7.129 -4.465 0.313
XC2 H19 H H 0.000 -6.883 -5.211 1.058
XC2 C20 C CR16 0.000 -6.427 -3.263 0.274
XC2 H20 H H 0.000 -5.635 -3.075 0.989
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
XC2 O32 n/a C23 START
XC2 C23 O32 C11 .
XC2 O33 C23 . .
XC2 C11 C23 N10 .
XC2 H11 C11 . .
XC2 C5 C11 H5C1 .
XC2 H5C2 C5 . .
XC2 H5C1 C5 . .
XC2 N10 C11 C10 .
XC2 C10 N10 C9 .
XC2 O25 C10 . .
XC2 C9 C10 C8 .
XC2 C26 C9 N5 .
XC2 H261 C26 . .
XC2 H262 C26 . .
XC2 N5 C26 C4 .
XC2 C4 N5 C34 .
XC2 H4C1 C4 . .
XC2 H4C2 C4 . .
XC2 C34 C4 O3 .
XC2 H341 C34 . .
XC2 H342 C34 . .
XC2 O3 C34 C2 .
XC2 C2 O3 C1 .
XC2 H2C1 C2 . .
XC2 H2C2 C2 . .
XC2 C1 C2 H1C1 .
XC2 H1C2 C1 . .
XC2 H1C1 C1 . .
XC2 C8 C9 C24 .
XC2 C7 C8 C6 .
XC2 C22 C7 C30 .
XC2 H22 C22 . .
XC2 C30 C22 C31 .
XC2 H301 C30 . .
XC2 H302 C30 . .
XC2 C31 C30 H311 .
XC2 H312 C31 . .
XC2 H311 C31 . .
XC2 C6 C7 S6 .
XC2 S6 C6 . .
XC2 C24 C8 C15 .
XC2 H241 C24 . .
XC2 H242 C24 . .
XC2 C15 C24 C16 .
XC2 C16 C15 C17 .
XC2 C29 C16 C28 .
XC2 H29 C29 . .
XC2 C28 C29 C27 .
XC2 H28 C28 . .
XC2 C27 C28 C21 .
XC2 H27 C27 . .
XC2 C21 C27 H21 .
XC2 H21 C21 . .
XC2 C17 C16 C18 .
XC2 C18 C17 C19 .
XC2 H18 C18 . .
XC2 C19 C18 C20 .
XC2 H19 C19 . .
XC2 C20 C19 H20 .
XC2 H20 C20 . END
XC2 S6 C5 . ADD
XC2 N10 C6 . ADD
XC2 N5 C1 . ADD
XC2 C15 C20 . ADD
XC2 C17 C21 . ADD
XC2 C22 C31 . 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
XC2 S6 C5 single 1.762 0.020
XC2 S6 C6 single 1.695 0.020
XC2 C5 C11 single 1.524 0.020
XC2 H5C1 C5 single 1.092 0.020
XC2 H5C2 C5 single 1.092 0.020
XC2 N10 C11 single 1.465 0.020
XC2 H11 C11 single 1.099 0.020
XC2 C11 C23 single 1.500 0.020
XC2 N10 C6 single 1.410 0.020
XC2 C10 N10 single 1.410 0.020
XC2 C6 C7 double 1.487 0.020
XC2 C7 C8 single 1.487 0.020
XC2 C22 C7 single 1.480 0.020
XC2 C8 C9 double 1.487 0.020
XC2 C24 C8 single 1.511 0.020
XC2 C9 C10 single 1.487 0.020
XC2 C26 C9 single 1.511 0.020
XC2 O25 C10 double 1.250 0.020
XC2 N5 C26 single 1.469 0.020
XC2 H261 C26 single 1.092 0.020
XC2 H262 C26 single 1.092 0.020
XC2 N5 C1 single 1.469 0.020
XC2 C4 N5 single 1.469 0.020
XC2 C1 C2 single 1.524 0.020
XC2 H1C1 C1 single 1.092 0.020
XC2 H1C2 C1 single 1.092 0.020
XC2 C2 O3 single 1.426 0.020
XC2 H2C1 C2 single 1.092 0.020
XC2 H2C2 C2 single 1.092 0.020
XC2 O3 C34 single 1.426 0.020
XC2 C34 C4 single 1.524 0.020
XC2 H341 C34 single 1.092 0.020
XC2 H342 C34 single 1.092 0.020
XC2 H4C1 C4 single 1.092 0.020
XC2 H4C2 C4 single 1.092 0.020
XC2 C15 C24 single 1.511 0.020
XC2 H241 C24 single 1.092 0.020
XC2 H242 C24 single 1.092 0.020
XC2 C15 C20 single 1.390 0.020
XC2 C16 C15 double 1.490 0.020
XC2 C20 C19 double 1.390 0.020
XC2 H20 C20 single 1.083 0.020
XC2 C19 C18 single 1.390 0.020
XC2 H19 C19 single 1.083 0.020
XC2 C18 C17 double 1.390 0.020
XC2 H18 C18 single 1.083 0.020
XC2 C17 C21 single 1.390 0.020
XC2 C17 C16 single 1.490 0.020
XC2 C21 C27 double 1.390 0.020
XC2 H21 C21 single 1.083 0.020
XC2 C27 C28 single 1.390 0.020
XC2 H27 C27 single 1.083 0.020
XC2 C28 C29 double 1.390 0.020
XC2 H28 C28 single 1.083 0.020
XC2 C29 C16 single 1.390 0.020
XC2 H29 C29 single 1.083 0.020
XC2 C22 C31 single 1.524 0.020
XC2 C30 C22 single 1.524 0.020
XC2 H22 C22 single 1.099 0.020
XC2 C31 C30 single 1.524 0.020
XC2 H311 C31 single 1.092 0.020
XC2 H312 C31 single 1.092 0.020
XC2 H301 C30 single 1.092 0.020
XC2 H302 C30 single 1.092 0.020
XC2 O33 C23 deloc 1.250 0.020
XC2 C23 O32 deloc 1.250 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
XC2 O32 C23 O33 123.000 3.000
XC2 O32 C23 C11 118.500 3.000
XC2 O33 C23 C11 118.500 3.000
XC2 C23 C11 H11 108.810 3.000
XC2 C23 C11 C5 109.470 3.000
XC2 C23 C11 N10 109.500 3.000
XC2 H11 C11 C5 108.340 3.000
XC2 H11 C11 N10 109.470 3.000
XC2 C5 C11 N10 109.470 3.000
XC2 C11 C5 H5C2 109.470 3.000
XC2 C11 C5 H5C1 109.470 3.000
XC2 C11 C5 S6 109.500 3.000
XC2 H5C2 C5 H5C1 107.900 3.000
XC2 H5C2 C5 S6 109.500 3.000
XC2 H5C1 C5 S6 109.500 3.000
XC2 C11 N10 C10 120.000 3.000
XC2 C11 N10 C6 120.000 3.000
XC2 C10 N10 C6 120.000 3.000
XC2 N10 C10 O25 120.000 3.000
XC2 N10 C10 C9 120.000 3.000
XC2 O25 C10 C9 120.000 3.000
XC2 C10 C9 C26 120.000 3.000
XC2 C10 C9 C8 120.000 3.000
XC2 C26 C9 C8 120.000 3.000
XC2 C9 C26 H261 109.470 3.000
XC2 C9 C26 H262 109.470 3.000
XC2 C9 C26 N5 109.500 3.000
XC2 H261 C26 H262 107.900 3.000
XC2 H261 C26 N5 109.470 3.000
XC2 H262 C26 N5 109.470 3.000
XC2 C26 N5 C4 109.470 3.000
XC2 C26 N5 C1 109.470 3.000
XC2 C4 N5 C1 109.470 3.000
XC2 N5 C4 H4C1 109.470 3.000
XC2 N5 C4 H4C2 109.470 3.000
XC2 N5 C4 C34 109.470 3.000
XC2 H4C1 C4 H4C2 107.900 3.000
XC2 H4C1 C4 C34 109.470 3.000
XC2 H4C2 C4 C34 109.470 3.000
XC2 C4 C34 H341 109.470 3.000
XC2 C4 C34 H342 109.470 3.000
XC2 C4 C34 O3 109.470 3.000
XC2 H341 C34 H342 107.900 3.000
XC2 H341 C34 O3 109.470 3.000
XC2 H342 C34 O3 109.470 3.000
XC2 C34 O3 C2 111.800 3.000
XC2 O3 C2 H2C1 109.470 3.000
XC2 O3 C2 H2C2 109.470 3.000
XC2 O3 C2 C1 109.470 3.000
XC2 H2C1 C2 H2C2 107.900 3.000
XC2 H2C1 C2 C1 109.470 3.000
XC2 H2C2 C2 C1 109.470 3.000
XC2 C2 C1 H1C2 109.470 3.000
XC2 C2 C1 H1C1 109.470 3.000
XC2 C2 C1 N5 109.470 3.000
XC2 H1C2 C1 H1C1 107.900 3.000
XC2 H1C2 C1 N5 109.470 3.000
XC2 H1C1 C1 N5 109.470 3.000
XC2 C9 C8 C7 120.000 3.000
XC2 C9 C8 C24 120.000 3.000
XC2 C7 C8 C24 120.000 3.000
XC2 C8 C7 C22 120.000 3.000
XC2 C8 C7 C6 120.000 3.000
XC2 C22 C7 C6 120.000 3.000
XC2 C7 C22 H22 109.470 3.000
XC2 C7 C22 C30 109.470 3.000
XC2 C7 C22 C31 109.470 3.000
XC2 H22 C22 C30 108.340 3.000
XC2 H22 C22 C31 108.340 3.000
XC2 C30 C22 C31 60.000 3.000
XC2 C22 C30 H301 109.470 3.000
XC2 C22 C30 H302 109.470 3.000
XC2 C22 C30 C31 60.000 3.000
XC2 H301 C30 H302 107.900 3.000
XC2 H301 C30 C31 109.470 3.000
XC2 H302 C30 C31 109.470 3.000
XC2 C30 C31 H312 109.470 3.000
XC2 C30 C31 H311 109.470 3.000
XC2 C30 C31 C22 60.000 3.000
XC2 H312 C31 H311 107.900 3.000
XC2 H312 C31 C22 109.470 3.000
XC2 H311 C31 C22 109.470 3.000
XC2 C7 C6 S6 120.000 3.000
XC2 C7 C6 N10 120.000 3.000
XC2 S6 C6 N10 120.000 3.000
XC2 C6 S6 C5 93.048 3.000
XC2 C8 C24 H241 109.470 3.000
XC2 C8 C24 H242 109.470 3.000
XC2 C8 C24 C15 109.470 3.000
XC2 H241 C24 H242 107.900 3.000
XC2 H241 C24 C15 109.470 3.000
XC2 H242 C24 C15 109.470 3.000
XC2 C24 C15 C16 120.000 3.000
XC2 C24 C15 C20 120.000 3.000
XC2 C16 C15 C20 120.000 3.000
XC2 C15 C16 C29 120.000 3.000
XC2 C15 C16 C17 120.000 3.000
XC2 C29 C16 C17 120.000 3.000
XC2 C16 C29 H29 120.000 3.000
XC2 C16 C29 C28 120.000 3.000
XC2 H29 C29 C28 120.000 3.000
XC2 C29 C28 H28 120.000 3.000
XC2 C29 C28 C27 120.000 3.000
XC2 H28 C28 C27 120.000 3.000
XC2 C28 C27 H27 120.000 3.000
XC2 C28 C27 C21 120.000 3.000
XC2 H27 C27 C21 120.000 3.000
XC2 C27 C21 H21 120.000 3.000
XC2 C27 C21 C17 120.000 3.000
XC2 H21 C21 C17 120.000 3.000
XC2 C16 C17 C18 120.000 3.000
XC2 C16 C17 C21 120.000 3.000
XC2 C18 C17 C21 120.000 3.000
XC2 C17 C18 H18 120.000 3.000
XC2 C17 C18 C19 120.000 3.000
XC2 H18 C18 C19 120.000 3.000
XC2 C18 C19 H19 120.000 3.000
XC2 C18 C19 C20 120.000 3.000
XC2 H19 C19 C20 120.000 3.000
XC2 C19 C20 H20 120.000 3.000
XC2 C19 C20 C15 120.000 3.000
XC2 H20 C20 C15 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
XC2 var_1 O32 C23 C11 N10 -31.703 20.000 3
XC2 var_2 C23 C11 C5 S6 -90.000 20.000 3
XC2 var_3 C23 C11 N10 C10 -90.000 20.000 1
XC2 CONST_1 C11 N10 C6 C7 180.000 0.000 0
XC2 CONST_2 C11 N10 C10 C9 180.000 0.000 0
XC2 CONST_3 N10 C10 C9 C8 0.000 0.000 0
XC2 var_4 C10 C9 C26 N5 44.218 20.000 2
XC2 var_5 C9 C26 N5 C4 -177.583 20.000 1
XC2 var_6 C26 N5 C1 C2 180.000 20.000 1
XC2 var_7 C26 N5 C4 C34 180.000 20.000 1
XC2 var_8 N5 C4 C34 O3 60.000 20.000 3
XC2 var_9 C4 C34 O3 C2 -60.000 20.000 1
XC2 var_10 C34 O3 C2 C1 60.000 20.000 1
XC2 var_11 O3 C2 C1 N5 -60.000 20.000 3
XC2 CONST_4 C10 C9 C8 C24 180.000 0.000 0
XC2 CONST_5 C9 C8 C7 C6 0.000 0.000 0
XC2 var_12 C8 C7 C22 C30 55.148 20.000 1
XC2 var_13 C7 C22 C31 C30 -107.801 20.000 3
XC2 var_14 C7 C22 C30 C31 107.813 20.000 3
XC2 CONST_6 C8 C7 C6 S6 180.000 0.000 0
XC2 var_15 C7 C6 S6 C5 180.000 20.000 1
XC2 var_16 C6 S6 C5 C11 -30.000 20.000 1
XC2 var_17 C9 C8 C24 C15 -103.511 20.000 2
XC2 var_18 C8 C24 C15 C16 -150.039 20.000 2
XC2 CONST_7 C24 C15 C20 C19 180.000 0.000 0
XC2 CONST_8 C24 C15 C16 C17 180.000 0.000 0
XC2 CONST_9 C15 C16 C29 C28 180.000 0.000 0
XC2 CONST_10 C16 C29 C28 C27 0.000 0.000 0
XC2 CONST_11 C29 C28 C27 C21 0.000 0.000 0
XC2 CONST_12 C28 C27 C21 C17 0.000 0.000 0
XC2 CONST_13 C15 C16 C17 C18 0.000 0.000 0
XC2 CONST_14 C16 C17 C21 C27 0.000 0.000 0
XC2 CONST_15 C16 C17 C18 C19 0.000 0.000 0
XC2 CONST_16 C17 C18 C19 C20 0.000 0.000 0
XC2 CONST_17 C18 C19 C20 C15 0.000 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
XC2 chir_01 C11 C5 N10 C23 positiv
XC2 chir_02 N5 C26 C1 C4 negativ
XC2 chir_03 C22 C7 C31 C30 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
XC2 plan-1 N10 0.020
XC2 plan-1 C11 0.020
XC2 plan-1 C6 0.020
XC2 plan-1 C10 0.020
XC2 plan-1 C7 0.020
XC2 plan-1 C8 0.020
XC2 plan-1 C9 0.020
XC2 plan-1 S6 0.020
XC2 plan-1 C22 0.020
XC2 plan-1 C24 0.020
XC2 plan-1 C26 0.020
XC2 plan-1 O25 0.020
XC2 plan-2 C15 0.020
XC2 plan-2 C24 0.020
XC2 plan-2 C20 0.020
XC2 plan-2 C16 0.020
XC2 plan-2 C19 0.020
XC2 plan-2 C18 0.020
XC2 plan-2 H20 0.020
XC2 plan-2 H19 0.020
XC2 plan-2 C17 0.020
XC2 plan-2 H18 0.020
XC2 plan-2 C21 0.020
XC2 plan-2 C27 0.020
XC2 plan-2 C28 0.020
XC2 plan-2 C29 0.020
XC2 plan-2 H21 0.020
XC2 plan-2 H27 0.020
XC2 plan-2 H28 0.020
XC2 plan-2 H29 0.020
XC2 plan-3 C23 0.020
XC2 plan-3 C11 0.020
XC2 plan-3 O33 0.020
XC2 plan-3 O32 0.020
# ------------------------------------------------------
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