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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
CT9 CT9 '4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-' non-polymer 66 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CT9
#
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
CT9 O3 O OS 0.000 0.000 0.000 0.000
CT9 S1 S ST 0.000 -0.987 -1.018 -0.074
CT9 O2 O OS 0.000 -1.063 -2.020 -1.077
CT9 N6 N N 0.000 -0.902 -1.831 1.367
CT9 C62 C CH3 0.000 -0.330 -1.175 2.546
CT9 H623 H H 0.000 -1.058 -1.130 3.315
CT9 H622 H H 0.000 0.508 -1.725 2.887
CT9 H621 H H 0.000 -0.026 -0.192 2.292
CT9 C61 C CH3 0.000 -1.399 -3.205 1.463
CT9 H613 H H 0.000 -2.430 -3.229 1.217
CT9 H612 H H 0.000 -0.863 -3.824 0.789
CT9 H611 H H 0.000 -1.265 -3.564 2.451
CT9 C16 C CR6 0.000 -2.537 -0.181 -0.115
CT9 C17 C CR16 0.000 -2.640 1.105 0.379
CT9 H17 H H 0.000 -1.768 1.597 0.793
CT9 C18 C CR16 0.000 -3.852 1.764 0.348
CT9 H18 H H 0.000 -3.932 2.773 0.735
CT9 C15 C CR16 0.000 -3.648 -0.812 -0.643
CT9 H15 H H 0.000 -3.562 -1.818 -1.035
CT9 C14 C CR16 0.000 -4.866 -0.162 -0.673
CT9 H14 H H 0.000 -5.738 -0.661 -1.078
CT9 C13 C CR6 0.000 -4.970 1.134 -0.182
CT9 N5 N NH1 0.000 -6.200 1.798 -0.215
CT9 HN5 H H 0.000 -6.303 2.693 0.242
CT9 C9 C CR6 0.000 -7.273 1.231 -0.871
CT9 C8 C CR16 0.000 -8.435 0.975 -0.204
CT9 H8 H H 0.000 -8.526 1.215 0.848
CT9 N2 N NR56 0.000 -7.186 0.915 -2.203
CT9 N3 N NRD5 0.000 -6.157 1.052 -3.141
CT9 C12 C CR15 0.000 -6.572 0.596 -4.299
CT9 H12 H H 0.000 -5.991 0.573 -5.212
CT9 C11 C CR5 0.000 -7.881 0.149 -4.162
CT9 C20 C CH1 0.000 -8.734 -0.448 -5.250
CT9 H20 H H 0.000 -9.721 -0.706 -4.841
CT9 C22 C CH3 0.000 -8.061 -1.712 -5.790
CT9 H223 H H 0.000 -7.946 -2.415 -5.006
CT9 H222 H H 0.000 -8.661 -2.134 -6.555
CT9 H221 H H 0.000 -7.109 -1.466 -6.185
CT9 C21 C CH3 0.000 -8.901 0.564 -6.383
CT9 H213 H H 0.000 -9.367 1.439 -6.011
CT9 H212 H H 0.000 -7.950 0.813 -6.778
CT9 H211 H H 0.000 -9.501 0.143 -7.148
CT9 C10 C CR56 0.000 -8.261 0.358 -2.844
CT9 N1 N NRD6 0.000 -9.398 0.107 -2.179
CT9 C7 C CR6 0.000 -9.512 0.398 -0.895
CT9 N7 N NH1 0.000 -10.698 0.134 -0.229
CT9 HN7 H H 0.000 -10.787 0.357 0.752
CT9 C1 C CH1 0.000 -11.822 -0.467 -0.949
CT9 H1 H H 0.000 -11.440 -1.106 -1.758
CT9 C6 C CH2 0.000 -12.653 -1.313 0.019
CT9 H61 H H 0.000 -12.026 -2.102 0.441
CT9 H62 H H 0.000 -13.490 -1.763 -0.518
CT9 C5 C CH2 0.000 -13.185 -0.425 1.145
CT9 H52 H H 0.000 -12.346 0.023 1.682
CT9 H51 H H 0.000 -13.776 -1.029 1.836
CT9 C2 C CH2 0.000 -12.700 0.637 -1.542
CT9 H21 H H 0.000 -13.538 0.187 -2.079
CT9 H22 H H 0.000 -12.108 1.240 -2.234
CT9 C3 C CH2 0.000 -13.231 1.525 -0.416
CT9 H31 H H 0.000 -13.855 2.315 -0.839
CT9 H32 H H 0.000 -12.392 1.974 0.119
CT9 C4 C CH1 0.000 -14.061 0.680 0.552
CT9 H4 H H 0.000 -14.905 0.228 0.012
CT9 N8 N NH2 0.000 -14.572 1.533 1.633
CT9 HN82 H H 0.000 -14.326 1.339 2.597
CT9 HN81 H H 0.000 -15.174 2.320 1.423
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
CT9 O3 n/a S1 START
CT9 S1 O3 C16 .
CT9 O2 S1 . .
CT9 N6 S1 C61 .
CT9 C62 N6 H621 .
CT9 H623 C62 . .
CT9 H622 C62 . .
CT9 H621 C62 . .
CT9 C61 N6 H611 .
CT9 H613 C61 . .
CT9 H612 C61 . .
CT9 H611 C61 . .
CT9 C16 S1 C15 .
CT9 C17 C16 C18 .
CT9 H17 C17 . .
CT9 C18 C17 H18 .
CT9 H18 C18 . .
CT9 C15 C16 C14 .
CT9 H15 C15 . .
CT9 C14 C15 C13 .
CT9 H14 C14 . .
CT9 C13 C14 N5 .
CT9 N5 C13 C9 .
CT9 HN5 N5 . .
CT9 C9 N5 N2 .
CT9 C8 C9 H8 .
CT9 H8 C8 . .
CT9 N2 C9 C10 .
CT9 N3 N2 C12 .
CT9 C12 N3 C11 .
CT9 H12 C12 . .
CT9 C11 C12 C20 .
CT9 C20 C11 C21 .
CT9 H20 C20 . .
CT9 C22 C20 H221 .
CT9 H223 C22 . .
CT9 H222 C22 . .
CT9 H221 C22 . .
CT9 C21 C20 H211 .
CT9 H213 C21 . .
CT9 H212 C21 . .
CT9 H211 C21 . .
CT9 C10 N2 N1 .
CT9 N1 C10 C7 .
CT9 C7 N1 N7 .
CT9 N7 C7 C1 .
CT9 HN7 N7 . .
CT9 C1 N7 C2 .
CT9 H1 C1 . .
CT9 C6 C1 C5 .
CT9 H61 C6 . .
CT9 H62 C6 . .
CT9 C5 C6 H51 .
CT9 H52 C5 . .
CT9 H51 C5 . .
CT9 C2 C1 C3 .
CT9 H21 C2 . .
CT9 H22 C2 . .
CT9 C3 C2 C4 .
CT9 H31 C3 . .
CT9 H32 C3 . .
CT9 C4 C3 N8 .
CT9 H4 C4 . .
CT9 N8 C4 HN81 .
CT9 HN82 N8 . .
CT9 HN81 N8 . END
CT9 C4 C5 . ADD
CT9 C7 C8 . ADD
CT9 C10 C11 . ADD
CT9 C13 C18 . 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
CT9 N8 C4 single 1.450 0.020
CT9 HN81 N8 single 1.010 0.020
CT9 HN82 N8 single 1.010 0.020
CT9 C61 N6 single 1.455 0.020
CT9 H611 C61 single 1.059 0.020
CT9 H612 C61 single 1.059 0.020
CT9 H613 C61 single 1.059 0.020
CT9 N6 S1 single 1.520 0.020
CT9 O2 S1 double 1.436 0.020
CT9 C16 S1 single 1.595 0.020
CT9 S1 O3 double 1.436 0.020
CT9 C62 N6 single 1.455 0.020
CT9 H621 C62 single 1.059 0.020
CT9 H622 C62 single 1.059 0.020
CT9 H623 C62 single 1.059 0.020
CT9 C4 C5 single 1.524 0.020
CT9 C4 C3 single 1.524 0.020
CT9 H4 C4 single 1.099 0.020
CT9 C5 C6 single 1.524 0.020
CT9 H51 C5 single 1.092 0.020
CT9 H52 C5 single 1.092 0.020
CT9 C6 C1 single 1.524 0.020
CT9 H61 C6 single 1.092 0.020
CT9 H62 C6 single 1.092 0.020
CT9 C3 C2 single 1.524 0.020
CT9 H31 C3 single 1.092 0.020
CT9 H32 C3 single 1.092 0.020
CT9 C2 C1 single 1.524 0.020
CT9 H21 C2 single 1.092 0.020
CT9 H22 C2 single 1.092 0.020
CT9 C1 N7 single 1.450 0.020
CT9 H1 C1 single 1.099 0.020
CT9 N7 C7 single 1.350 0.020
CT9 HN7 N7 single 1.010 0.020
CT9 C7 C8 single 1.390 0.020
CT9 C7 N1 double 1.350 0.020
CT9 C8 C9 double 1.390 0.020
CT9 H8 C8 single 1.083 0.020
CT9 N1 C10 single 1.355 0.020
CT9 C10 C11 double 1.490 0.020
CT9 C10 N2 single 1.337 0.020
CT9 C20 C11 single 1.480 0.020
CT9 C11 C12 single 1.387 0.020
CT9 C21 C20 single 1.524 0.020
CT9 C22 C20 single 1.524 0.020
CT9 H20 C20 single 1.099 0.020
CT9 H211 C21 single 1.059 0.020
CT9 H212 C21 single 1.059 0.020
CT9 H213 C21 single 1.059 0.020
CT9 H221 C22 single 1.059 0.020
CT9 H222 C22 single 1.059 0.020
CT9 H223 C22 single 1.059 0.020
CT9 C12 N3 double 1.350 0.020
CT9 H12 C12 single 1.083 0.020
CT9 N3 N2 single 1.402 0.020
CT9 N2 C9 single 1.337 0.020
CT9 C9 N5 single 1.350 0.020
CT9 N5 C13 single 1.350 0.020
CT9 HN5 N5 single 1.010 0.020
CT9 C13 C18 double 1.390 0.020
CT9 C13 C14 single 1.390 0.020
CT9 C18 C17 single 1.390 0.020
CT9 H18 C18 single 1.083 0.020
CT9 C17 C16 double 1.390 0.020
CT9 H17 C17 single 1.083 0.020
CT9 C14 C15 double 1.390 0.020
CT9 H14 C14 single 1.083 0.020
CT9 C15 C16 single 1.390 0.020
CT9 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
CT9 O3 S1 O2 109.500 3.000
CT9 O3 S1 N6 109.500 3.000
CT9 O3 S1 C16 109.500 3.000
CT9 O2 S1 N6 109.500 3.000
CT9 O2 S1 C16 109.500 3.000
CT9 N6 S1 C16 109.500 3.000
CT9 S1 N6 C62 120.000 3.000
CT9 S1 N6 C61 120.000 3.000
CT9 C62 N6 C61 120.000 3.000
CT9 N6 C62 H623 109.470 3.000
CT9 N6 C62 H622 109.470 3.000
CT9 N6 C62 H621 109.470 3.000
CT9 H623 C62 H622 109.470 3.000
CT9 H623 C62 H621 109.470 3.000
CT9 H622 C62 H621 109.470 3.000
CT9 N6 C61 H613 109.470 3.000
CT9 N6 C61 H612 109.470 3.000
CT9 N6 C61 H611 109.470 3.000
CT9 H613 C61 H612 109.470 3.000
CT9 H613 C61 H611 109.470 3.000
CT9 H612 C61 H611 109.470 3.000
CT9 S1 C16 C17 120.000 3.000
CT9 S1 C16 C15 120.000 3.000
CT9 C17 C16 C15 120.000 3.000
CT9 C16 C17 H17 120.000 3.000
CT9 C16 C17 C18 120.000 3.000
CT9 H17 C17 C18 120.000 3.000
CT9 C17 C18 H18 120.000 3.000
CT9 C17 C18 C13 120.000 3.000
CT9 H18 C18 C13 120.000 3.000
CT9 C16 C15 H15 120.000 3.000
CT9 C16 C15 C14 120.000 3.000
CT9 H15 C15 C14 120.000 3.000
CT9 C15 C14 H14 120.000 3.000
CT9 C15 C14 C13 120.000 3.000
CT9 H14 C14 C13 120.000 3.000
CT9 C14 C13 N5 120.000 3.000
CT9 C14 C13 C18 120.000 3.000
CT9 N5 C13 C18 120.000 3.000
CT9 C13 N5 HN5 120.000 3.000
CT9 C13 N5 C9 120.000 3.000
CT9 HN5 N5 C9 120.000 3.000
CT9 N5 C9 C8 120.000 3.000
CT9 N5 C9 N2 120.000 3.000
CT9 C8 C9 N2 120.000 3.000
CT9 C9 C8 H8 120.000 3.000
CT9 C9 C8 C7 120.000 3.000
CT9 H8 C8 C7 120.000 3.000
CT9 C9 N2 N3 120.000 3.000
CT9 C9 N2 C10 120.000 3.000
CT9 N3 N2 C10 120.000 3.000
CT9 N2 N3 C12 108.000 3.000
CT9 N3 C12 H12 126.000 3.000
CT9 N3 C12 C11 108.000 3.000
CT9 H12 C12 C11 126.000 3.000
CT9 C12 C11 C20 108.000 3.000
CT9 C12 C11 C10 108.000 3.000
CT9 C20 C11 C10 108.000 3.000
CT9 C11 C20 H20 109.470 3.000
CT9 C11 C20 C22 109.470 3.000
CT9 C11 C20 C21 109.470 3.000
CT9 H20 C20 C22 108.340 3.000
CT9 H20 C20 C21 108.340 3.000
CT9 C22 C20 C21 111.000 3.000
CT9 C20 C22 H223 109.470 3.000
CT9 C20 C22 H222 109.470 3.000
CT9 C20 C22 H221 109.470 3.000
CT9 H223 C22 H222 109.470 3.000
CT9 H223 C22 H221 109.470 3.000
CT9 H222 C22 H221 109.470 3.000
CT9 C20 C21 H213 109.470 3.000
CT9 C20 C21 H212 109.470 3.000
CT9 C20 C21 H211 109.470 3.000
CT9 H213 C21 H212 109.470 3.000
CT9 H213 C21 H211 109.470 3.000
CT9 H212 C21 H211 109.470 3.000
CT9 N2 C10 N1 120.000 3.000
CT9 N2 C10 C11 108.000 3.000
CT9 N1 C10 C11 120.000 3.000
CT9 C10 N1 C7 120.000 3.000
CT9 N1 C7 N7 120.000 3.000
CT9 N1 C7 C8 120.000 3.000
CT9 N7 C7 C8 120.000 3.000
CT9 C7 N7 HN7 120.000 3.000
CT9 C7 N7 C1 120.000 3.000
CT9 HN7 N7 C1 118.500 3.000
CT9 N7 C1 H1 108.550 3.000
CT9 N7 C1 C6 110.000 3.000
CT9 N7 C1 C2 110.000 3.000
CT9 H1 C1 C6 108.340 3.000
CT9 H1 C1 C2 108.340 3.000
CT9 C6 C1 C2 109.470 3.000
CT9 C1 C6 H61 109.470 3.000
CT9 C1 C6 H62 109.470 3.000
CT9 C1 C6 C5 111.000 3.000
CT9 H61 C6 H62 107.900 3.000
CT9 H61 C6 C5 109.470 3.000
CT9 H62 C6 C5 109.470 3.000
CT9 C6 C5 H52 109.470 3.000
CT9 C6 C5 H51 109.470 3.000
CT9 C6 C5 C4 111.000 3.000
CT9 H52 C5 H51 107.900 3.000
CT9 H52 C5 C4 109.470 3.000
CT9 H51 C5 C4 109.470 3.000
CT9 C1 C2 H21 109.470 3.000
CT9 C1 C2 H22 109.470 3.000
CT9 C1 C2 C3 111.000 3.000
CT9 H21 C2 H22 107.900 3.000
CT9 H21 C2 C3 109.470 3.000
CT9 H22 C2 C3 109.470 3.000
CT9 C2 C3 H31 109.470 3.000
CT9 C2 C3 H32 109.470 3.000
CT9 C2 C3 C4 111.000 3.000
CT9 H31 C3 H32 107.900 3.000
CT9 H31 C3 C4 109.470 3.000
CT9 H32 C3 C4 109.470 3.000
CT9 C3 C4 H4 108.340 3.000
CT9 C3 C4 N8 109.470 3.000
CT9 C3 C4 C5 109.470 3.000
CT9 H4 C4 N8 109.470 3.000
CT9 H4 C4 C5 108.340 3.000
CT9 N8 C4 C5 109.470 3.000
CT9 C4 N8 HN82 120.000 3.000
CT9 C4 N8 HN81 120.000 3.000
CT9 HN82 N8 HN81 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
CT9 var_1 O3 S1 N6 C61 -157.406 20.000 1
CT9 var_2 S1 N6 C62 H621 -0.018 20.000 1
CT9 var_3 S1 N6 C61 H611 -179.975 20.000 1
CT9 var_4 O3 S1 C16 C15 157.380 20.000 1
CT9 CONST_1 S1 C16 C17 C18 180.000 0.000 0
CT9 CONST_2 C16 C17 C18 C13 0.000 0.000 0
CT9 CONST_3 S1 C16 C15 C14 180.000 0.000 0
CT9 CONST_4 C16 C15 C14 C13 0.000 0.000 0
CT9 CONST_5 C15 C14 C13 N5 180.000 0.000 0
CT9 CONST_6 C14 C13 C18 C17 0.000 0.000 0
CT9 var_5 C14 C13 N5 C9 -7.447 20.000 1
CT9 var_6 C13 N5 C9 N2 -57.967 20.000 1
CT9 CONST_7 N5 C9 C8 C7 180.000 0.000 0
CT9 CONST_8 N5 C9 N2 C10 180.000 0.000 0
CT9 CONST_9 C9 N2 N3 C12 180.000 0.000 0
CT9 CONST_10 N2 N3 C12 C11 0.000 0.000 0
CT9 CONST_11 N3 C12 C11 C20 180.000 0.000 0
CT9 var_7 C12 C11 C20 C21 -59.950 20.000 1
CT9 var_8 C11 C20 C22 H221 -60.061 20.000 3
CT9 var_9 C11 C20 C21 H211 179.991 20.000 3
CT9 CONST_12 C9 N2 C10 N1 0.000 0.000 0
CT9 CONST_13 N2 C10 C11 C12 0.000 0.000 0
CT9 CONST_14 N2 C10 N1 C7 0.000 0.000 0
CT9 CONST_15 C10 N1 C7 N7 180.000 0.000 0
CT9 CONST_16 N1 C7 C8 C9 0.000 0.000 0
CT9 var_10 N1 C7 N7 C1 0.030 20.000 1
CT9 var_11 C7 N7 C1 C2 -90.014 20.000 3
CT9 var_12 N7 C1 C6 C5 60.000 20.000 3
CT9 var_13 C1 C6 C5 C4 60.000 20.000 3
CT9 var_14 N7 C1 C2 C3 -60.000 20.000 3
CT9 var_15 C1 C2 C3 C4 -60.000 20.000 3
CT9 var_16 C2 C3 C4 N8 180.000 20.000 3
CT9 var_17 C3 C4 C5 C6 -60.000 20.000 3
CT9 var_18 C3 C4 N8 HN81 60.017 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
CT9 chir_01 S1 N6 O2 C16 negativ
CT9 chir_02 C4 N8 C5 C3 positiv
CT9 chir_03 C1 C6 C2 N7 negativ
CT9 chir_04 C20 C11 C21 C22 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
CT9 plan-1 N8 0.020
CT9 plan-1 C4 0.020
CT9 plan-1 HN81 0.020
CT9 plan-1 HN82 0.020
CT9 plan-2 N6 0.020
CT9 plan-2 C61 0.020
CT9 plan-2 S1 0.020
CT9 plan-2 C62 0.020
CT9 plan-3 N7 0.020
CT9 plan-3 C1 0.020
CT9 plan-3 C7 0.020
CT9 plan-3 HN7 0.020
CT9 plan-4 C7 0.020
CT9 plan-4 N7 0.020
CT9 plan-4 C8 0.020
CT9 plan-4 N1 0.020
CT9 plan-4 C9 0.020
CT9 plan-4 H8 0.020
CT9 plan-4 C10 0.020
CT9 plan-4 C11 0.020
CT9 plan-4 N2 0.020
CT9 plan-4 C12 0.020
CT9 plan-4 N3 0.020
CT9 plan-4 C20 0.020
CT9 plan-4 H12 0.020
CT9 plan-4 N5 0.020
CT9 plan-4 HN7 0.020
CT9 plan-4 HN5 0.020
CT9 plan-5 N5 0.020
CT9 plan-5 C9 0.020
CT9 plan-5 C13 0.020
CT9 plan-5 HN5 0.020
CT9 plan-6 C13 0.020
CT9 plan-6 N5 0.020
CT9 plan-6 C18 0.020
CT9 plan-6 C14 0.020
CT9 plan-6 C17 0.020
CT9 plan-6 C15 0.020
CT9 plan-6 C16 0.020
CT9 plan-6 H18 0.020
CT9 plan-6 H17 0.020
CT9 plan-6 H14 0.020
CT9 plan-6 H15 0.020
CT9 plan-6 S1 0.020
CT9 plan-6 HN5 0.020
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