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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
TOY TOY 'TOBRAMYCIN ' non-polymer 69 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TOY
#
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
TOY O63 O OH1 0.000 0.000 0.000 0.000
TOY H63O H H 0.000 0.687 0.250 0.632
TOY C63 C CH2 0.000 0.443 -1.124 -0.764
TOY H631 H H 0.000 0.561 -1.987 -0.105
TOY H632 H H 0.000 1.402 -0.890 -1.231
TOY C53 C CH1 0.000 -0.590 -1.444 -1.847
TOY H53 H H 0.000 -1.571 -1.605 -1.380
TOY C43 C CH1 0.000 -0.166 -2.710 -2.593
TOY H43 H H 0.000 0.804 -2.542 -3.080
TOY O43 O OH1 0.000 -0.056 -3.794 -1.669
TOY H43O H H 0.000 0.606 -3.579 -0.999
TOY C33 C CH1 0.000 -1.221 -3.041 -3.654
TOY H33 H H 0.000 -2.166 -3.311 -3.163
TOY N33 N NH2 0.000 -0.756 -4.165 -4.478
TOY HN32 H H 0.000 0.144 -4.593 -4.297
TOY HN31 H H 0.000 -1.332 -4.518 -5.233
TOY C23 C CH1 0.000 -1.434 -1.807 -4.533
TOY H23 H H 0.000 -0.519 -1.600 -5.105
TOY O23 O OH1 0.000 -2.518 -2.044 -5.435
TOY H23O H H 0.000 -2.652 -1.263 -5.989
TOY O53 O O2 0.000 -0.673 -0.350 -2.760
TOY C13 C CH1 0.000 -1.763 -0.609 -3.641
TOY H13 H H 0.000 -1.942 0.275 -4.269
TOY O62 O O2 0.000 -2.935 -0.892 -2.876
TOY C62 C CH1 0.000 -3.401 0.355 -2.356
TOY H62 H H 0.000 -2.547 1.029 -2.201
TOY C12 C CH1 0.000 -4.378 0.990 -3.349
TOY H12 H H 0.000 -5.232 0.315 -3.503
TOY N12 N NH2 0.000 -3.697 1.217 -4.629
TOY HN12 H H 0.000 -2.723 0.959 -4.743
TOY HN11 H H 0.000 -4.195 1.633 -5.407
TOY C52 C CH1 0.000 -4.112 0.118 -1.022
TOY H52 H H 0.000 -4.966 -0.556 -1.177
TOY O52 O OH1 0.000 -3.200 -0.474 -0.096
TOY H52O H H 0.000 -2.985 -1.371 -0.386
TOY C42 C CH1 0.000 -4.611 1.452 -0.466
TOY H42 H H 0.000 -3.756 2.126 -0.311
TOY C32 C CH1 0.000 -5.586 2.086 -1.458
TOY H32 H H 0.000 -6.440 1.412 -1.612
TOY N32 N NH2 0.000 -6.066 3.368 -0.923
TOY HN2 H H 0.000 -5.873 3.625 0.038
TOY HN1 H H 0.000 -6.592 4.003 -1.512
TOY C22 C CH2 0.000 -4.877 2.323 -2.792
TOY H222 H H 0.000 -4.030 2.995 -2.639
TOY H221 H H 0.000 -5.576 2.776 -3.499
TOY O11 O O2 0.000 -5.274 1.231 0.780
TOY C11 C CH1 0.000 -4.272 1.279 1.796
TOY H11 H H 0.000 -3.394 0.703 1.471
TOY O51 O O2 0.000 -3.892 2.634 2.023
TOY C51 C CH1 0.000 -5.082 3.382 2.266
TOY H51 H H 0.000 -5.798 3.203 1.452
TOY C61 C CH2 0.000 -4.743 4.872 2.327
TOY H611 H H 0.000 -4.031 5.051 3.136
TOY H612 H H 0.000 -5.654 5.445 2.511
TOY N61 N NH2 0.000 -4.149 5.291 1.049
TOY HN62 H H 0.000 -4.023 4.621 0.299
TOY HN61 H H 0.000 -3.862 6.252 0.909
TOY C41 C CH1 0.000 -5.703 2.948 3.596
TOY H41 H H 0.000 -4.979 3.103 4.408
TOY O41 O OH1 0.000 -6.878 3.719 3.848
TOY H41O H H 0.000 -7.274 3.438 4.684
TOY C31 C CH2 0.000 -6.071 1.462 3.514
TOY H311 H H 0.000 -6.866 1.317 2.779
TOY H312 H H 0.000 -6.410 1.109 4.490
TOY C21 C CH1 0.000 -4.828 0.673 3.087
TOY H21 H H 0.000 -4.066 0.730 3.877
TOY N21 N NH2 0.000 -5.190 -0.731 2.853
TOY HN22 H H 0.000 -5.056 -1.149 1.940
TOY HN21 H H 0.000 -5.577 -1.291 3.604
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
TOY O63 n/a C63 START
TOY H63O O63 . .
TOY C63 O63 C53 .
TOY H631 C63 . .
TOY H632 C63 . .
TOY C53 C63 O53 .
TOY H53 C53 . .
TOY C43 C53 C33 .
TOY H43 C43 . .
TOY O43 C43 H43O .
TOY H43O O43 . .
TOY C33 C43 C23 .
TOY H33 C33 . .
TOY N33 C33 HN31 .
TOY HN32 N33 . .
TOY HN31 N33 . .
TOY C23 C33 O23 .
TOY H23 C23 . .
TOY O23 C23 H23O .
TOY H23O O23 . .
TOY O53 C53 C13 .
TOY C13 O53 O62 .
TOY H13 C13 . .
TOY O62 C13 C62 .
TOY C62 O62 C52 .
TOY H62 C62 . .
TOY C12 C62 N12 .
TOY H12 C12 . .
TOY N12 C12 HN11 .
TOY HN12 N12 . .
TOY HN11 N12 . .
TOY C52 C62 C42 .
TOY H52 C52 . .
TOY O52 C52 H52O .
TOY H52O O52 . .
TOY C42 C52 O11 .
TOY H42 C42 . .
TOY C32 C42 C22 .
TOY H32 C32 . .
TOY N32 C32 HN1 .
TOY HN2 N32 . .
TOY HN1 N32 . .
TOY C22 C32 H221 .
TOY H222 C22 . .
TOY H221 C22 . .
TOY O11 C42 C11 .
TOY C11 O11 O51 .
TOY H11 C11 . .
TOY O51 C11 C51 .
TOY C51 O51 C41 .
TOY H51 C51 . .
TOY C61 C51 N61 .
TOY H611 C61 . .
TOY H612 C61 . .
TOY N61 C61 HN61 .
TOY HN62 N61 . .
TOY HN61 N61 . .
TOY C41 C51 C31 .
TOY H41 C41 . .
TOY O41 C41 H41O .
TOY H41O O41 . .
TOY C31 C41 C21 .
TOY H311 C31 . .
TOY H312 C31 . .
TOY C21 C31 N21 .
TOY H21 C21 . .
TOY N21 C21 HN21 .
TOY HN22 N21 . .
TOY HN21 N21 . END
TOY C11 C21 . ADD
TOY C12 C22 . ADD
TOY C13 C23 . 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
TOY C11 O11 single 1.426 0.020
TOY C11 C21 single 1.524 0.020
TOY O51 C11 single 1.426 0.020
TOY H11 C11 single 1.099 0.020
TOY O11 C42 single 1.426 0.020
TOY N21 C21 single 1.450 0.020
TOY C21 C31 single 1.524 0.020
TOY H21 C21 single 1.099 0.020
TOY HN21 N21 single 1.010 0.020
TOY HN22 N21 single 1.010 0.020
TOY C31 C41 single 1.524 0.020
TOY H311 C31 single 1.092 0.020
TOY H312 C31 single 1.092 0.020
TOY O41 C41 single 1.432 0.020
TOY C41 C51 single 1.524 0.020
TOY H41 C41 single 1.099 0.020
TOY H41O O41 single 0.967 0.020
TOY C51 O51 single 1.426 0.020
TOY C61 C51 single 1.524 0.020
TOY H51 C51 single 1.099 0.020
TOY N61 C61 single 1.450 0.020
TOY H611 C61 single 1.092 0.020
TOY H612 C61 single 1.092 0.020
TOY HN61 N61 single 1.010 0.020
TOY HN62 N61 single 1.010 0.020
TOY N12 C12 single 1.450 0.020
TOY C12 C22 single 1.524 0.020
TOY C12 C62 single 1.524 0.020
TOY H12 C12 single 1.099 0.020
TOY HN11 N12 single 1.010 0.020
TOY HN12 N12 single 1.010 0.020
TOY C22 C32 single 1.524 0.020
TOY H221 C22 single 1.092 0.020
TOY H222 C22 single 1.092 0.020
TOY N32 C32 single 1.450 0.020
TOY C32 C42 single 1.524 0.020
TOY H32 C32 single 1.099 0.020
TOY HN1 N32 single 1.010 0.020
TOY HN2 N32 single 1.010 0.020
TOY C42 C52 single 1.524 0.020
TOY H42 C42 single 1.099 0.020
TOY O52 C52 single 1.432 0.020
TOY C52 C62 single 1.524 0.020
TOY H52 C52 single 1.099 0.020
TOY H52O O52 single 0.967 0.020
TOY C62 O62 single 1.426 0.020
TOY H62 C62 single 1.099 0.020
TOY O62 C13 single 1.426 0.020
TOY C13 C23 single 1.524 0.020
TOY C13 O53 single 1.426 0.020
TOY H13 C13 single 1.099 0.020
TOY O23 C23 single 1.432 0.020
TOY C23 C33 single 1.524 0.020
TOY H23 C23 single 1.099 0.020
TOY H23O O23 single 0.967 0.020
TOY N33 C33 single 1.450 0.020
TOY C33 C43 single 1.524 0.020
TOY H33 C33 single 1.099 0.020
TOY HN31 N33 single 1.010 0.020
TOY HN32 N33 single 1.010 0.020
TOY O43 C43 single 1.432 0.020
TOY C43 C53 single 1.524 0.020
TOY H43 C43 single 1.099 0.020
TOY H43O O43 single 0.967 0.020
TOY O53 C53 single 1.426 0.020
TOY C53 C63 single 1.524 0.020
TOY H53 C53 single 1.099 0.020
TOY C63 O63 single 1.432 0.020
TOY H631 C63 single 1.092 0.020
TOY H632 C63 single 1.092 0.020
TOY H63O O63 single 0.967 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
TOY H63O O63 C63 109.470 3.000
TOY O63 C63 H631 109.470 3.000
TOY O63 C63 H632 109.470 3.000
TOY O63 C63 C53 109.470 3.000
TOY H631 C63 H632 107.900 3.000
TOY H631 C63 C53 109.470 3.000
TOY H632 C63 C53 109.470 3.000
TOY C63 C53 H53 108.340 3.000
TOY C63 C53 C43 111.000 3.000
TOY C63 C53 O53 109.470 3.000
TOY H53 C53 C43 108.340 3.000
TOY H53 C53 O53 109.470 3.000
TOY C43 C53 O53 109.470 3.000
TOY C53 C43 H43 108.340 3.000
TOY C53 C43 O43 109.470 3.000
TOY C53 C43 C33 111.000 3.000
TOY H43 C43 O43 109.470 3.000
TOY H43 C43 C33 108.340 3.000
TOY O43 C43 C33 109.470 3.000
TOY C43 O43 H43O 109.470 3.000
TOY C43 C33 H33 108.340 3.000
TOY C43 C33 N33 109.470 3.000
TOY C43 C33 C23 111.000 3.000
TOY H33 C33 N33 109.470 3.000
TOY H33 C33 C23 108.340 3.000
TOY N33 C33 C23 109.470 3.000
TOY C33 N33 HN32 120.000 3.000
TOY C33 N33 HN31 120.000 3.000
TOY HN32 N33 HN31 120.000 3.000
TOY C33 C23 H23 108.340 3.000
TOY C33 C23 O23 109.470 3.000
TOY C33 C23 C13 111.000 3.000
TOY H23 C23 O23 109.470 3.000
TOY H23 C23 C13 108.340 3.000
TOY O23 C23 C13 109.470 3.000
TOY C23 O23 H23O 109.470 3.000
TOY C53 O53 C13 111.800 3.000
TOY O53 C13 H13 109.470 3.000
TOY O53 C13 O62 109.470 3.000
TOY O53 C13 C23 109.470 3.000
TOY H13 C13 O62 109.470 3.000
TOY H13 C13 C23 108.340 3.000
TOY O62 C13 C23 109.470 3.000
TOY C13 O62 C62 111.800 3.000
TOY O62 C62 H62 109.470 3.000
TOY O62 C62 C12 109.470 3.000
TOY O62 C62 C52 109.470 3.000
TOY H62 C62 C12 108.340 3.000
TOY H62 C62 C52 108.340 3.000
TOY C12 C62 C52 111.000 3.000
TOY C62 C12 H12 108.340 3.000
TOY C62 C12 N12 109.470 3.000
TOY C62 C12 C22 111.000 3.000
TOY H12 C12 N12 109.470 3.000
TOY H12 C12 C22 108.340 3.000
TOY N12 C12 C22 109.470 3.000
TOY C12 N12 HN12 120.000 3.000
TOY C12 N12 HN11 120.000 3.000
TOY HN12 N12 HN11 120.000 3.000
TOY C62 C52 H52 108.340 3.000
TOY C62 C52 O52 109.470 3.000
TOY C62 C52 C42 111.000 3.000
TOY H52 C52 O52 109.470 3.000
TOY H52 C52 C42 108.340 3.000
TOY O52 C52 C42 109.470 3.000
TOY C52 O52 H52O 109.470 3.000
TOY C52 C42 H42 108.340 3.000
TOY C52 C42 C32 111.000 3.000
TOY C52 C42 O11 109.470 3.000
TOY H42 C42 C32 108.340 3.000
TOY H42 C42 O11 109.470 3.000
TOY C32 C42 O11 109.470 3.000
TOY C42 C32 H32 108.340 3.000
TOY C42 C32 N32 109.470 3.000
TOY C42 C32 C22 111.000 3.000
TOY H32 C32 N32 109.470 3.000
TOY H32 C32 C22 108.340 3.000
TOY N32 C32 C22 109.470 3.000
TOY C32 N32 HN2 120.000 3.000
TOY C32 N32 HN1 120.000 3.000
TOY HN2 N32 HN1 120.000 3.000
TOY C32 C22 H222 109.470 3.000
TOY C32 C22 H221 109.470 3.000
TOY C32 C22 C12 111.000 3.000
TOY H222 C22 H221 107.900 3.000
TOY H222 C22 C12 109.470 3.000
TOY H221 C22 C12 109.470 3.000
TOY C42 O11 C11 111.800 3.000
TOY O11 C11 H11 109.470 3.000
TOY O11 C11 O51 109.470 3.000
TOY O11 C11 C21 109.470 3.000
TOY H11 C11 O51 109.470 3.000
TOY H11 C11 C21 108.340 3.000
TOY O51 C11 C21 109.470 3.000
TOY C11 O51 C51 111.800 3.000
TOY O51 C51 H51 109.470 3.000
TOY O51 C51 C61 109.470 3.000
TOY O51 C51 C41 109.470 3.000
TOY H51 C51 C61 108.340 3.000
TOY H51 C51 C41 108.340 3.000
TOY C61 C51 C41 111.000 3.000
TOY C51 C61 H611 109.470 3.000
TOY C51 C61 H612 109.470 3.000
TOY C51 C61 N61 109.470 3.000
TOY H611 C61 H612 107.900 3.000
TOY H611 C61 N61 109.470 3.000
TOY H612 C61 N61 109.470 3.000
TOY C61 N61 HN62 120.000 3.000
TOY C61 N61 HN61 120.000 3.000
TOY HN62 N61 HN61 120.000 3.000
TOY C51 C41 H41 108.340 3.000
TOY C51 C41 O41 109.470 3.000
TOY C51 C41 C31 111.000 3.000
TOY H41 C41 O41 109.470 3.000
TOY H41 C41 C31 108.340 3.000
TOY O41 C41 C31 109.470 3.000
TOY C41 O41 H41O 109.470 3.000
TOY C41 C31 H311 109.470 3.000
TOY C41 C31 H312 109.470 3.000
TOY C41 C31 C21 111.000 3.000
TOY H311 C31 H312 107.900 3.000
TOY H311 C31 C21 109.470 3.000
TOY H312 C31 C21 109.470 3.000
TOY C31 C21 H21 108.340 3.000
TOY C31 C21 N21 109.470 3.000
TOY C31 C21 C11 111.000 3.000
TOY H21 C21 N21 109.470 3.000
TOY H21 C21 C11 108.340 3.000
TOY N21 C21 C11 109.470 3.000
TOY C21 N21 HN22 120.000 3.000
TOY C21 N21 HN21 120.000 3.000
TOY HN22 N21 HN21 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
TOY var_1 H63O O63 C63 C53 -175.029 20.000 1
TOY var_2 O63 C63 C53 O53 64.041 20.000 3
TOY var_3 C63 C53 C43 C33 180.000 20.000 3
TOY var_4 C53 C43 O43 H43O -59.968 20.000 1
TOY var_5 C53 C43 C33 C23 60.000 20.000 3
TOY var_6 C43 C33 N33 HN31 179.985 20.000 1
TOY var_7 C43 C33 C23 O23 180.000 20.000 3
TOY var_8 C33 C23 O23 H23O -179.994 20.000 1
TOY var_9 C63 C53 O53 C13 180.000 20.000 1
TOY var_10 C53 O53 C13 O62 60.000 20.000 1
TOY var_11 O53 C13 C23 C33 60.000 20.000 3
TOY var_12 O53 C13 O62 C62 75.227 20.000 1
TOY var_13 C13 O62 C62 C52 -150.157 20.000 1
TOY var_14 O62 C62 C12 N12 -60.000 20.000 3
TOY var_15 C62 C12 C22 C32 -60.000 20.000 3
TOY var_16 C62 C12 N12 HN11 -179.957 20.000 1
TOY var_17 O62 C62 C52 C42 180.000 20.000 3
TOY var_18 C62 C52 O52 H52O -68.086 20.000 1
TOY var_19 C62 C52 C42 O11 180.000 20.000 3
TOY var_20 C52 C42 C32 C22 -60.000 20.000 3
TOY var_21 C42 C32 N32 HN1 169.348 20.000 1
TOY var_22 C42 C32 C22 C12 60.000 20.000 3
TOY var_23 C52 C42 O11 C11 87.660 20.000 1
TOY var_24 C42 O11 C11 O51 75.360 20.000 1
TOY var_25 O11 C11 C21 C31 -60.000 20.000 3
TOY var_26 O11 C11 O51 C51 60.000 20.000 1
TOY var_27 C11 O51 C51 C41 60.000 20.000 1
TOY var_28 O51 C51 C61 N61 59.910 20.000 3
TOY var_29 C51 C61 N61 HN61 179.956 20.000 1
TOY var_30 O51 C51 C41 C31 -60.000 20.000 3
TOY var_31 C51 C41 O41 H41O 179.478 20.000 1
TOY var_32 C51 C41 C31 C21 60.000 20.000 3
TOY var_33 C41 C31 C21 N21 180.000 20.000 3
TOY var_34 C31 C21 N21 HN21 -60.410 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
TOY chir_01 C11 O11 C21 O51 positiv
TOY chir_02 C21 C11 N21 C31 positiv
TOY chir_03 C41 C31 O41 C51 positiv
TOY chir_04 C51 C41 O51 C61 positiv
TOY chir_05 C12 N12 C22 C62 positiv
TOY chir_06 C32 C22 N32 C42 positiv
TOY chir_07 C42 O11 C32 C52 positiv
TOY chir_08 C52 C42 O52 C62 positiv
TOY chir_09 C62 C12 C52 O62 negativ
TOY chir_10 C13 O62 C23 O53 positiv
TOY chir_11 C23 C13 O23 C33 positiv
TOY chir_12 C33 C23 N33 C43 negativ
TOY chir_13 C43 C33 O43 C53 positiv
TOY chir_14 C53 C43 O53 C63 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
TOY plan-1 N21 0.020
TOY plan-1 C21 0.020
TOY plan-1 HN21 0.020
TOY plan-1 HN22 0.020
TOY plan-2 N61 0.020
TOY plan-2 C61 0.020
TOY plan-2 HN61 0.020
TOY plan-2 HN62 0.020
TOY plan-3 N12 0.020
TOY plan-3 C12 0.020
TOY plan-3 HN11 0.020
TOY plan-3 HN12 0.020
TOY plan-4 N32 0.020
TOY plan-4 C32 0.020
TOY plan-4 HN1 0.020
TOY plan-4 HN2 0.020
TOY plan-5 N33 0.020
TOY plan-5 C33 0.020
TOY plan-5 HN31 0.020
TOY plan-5 HN32 0.020
# ------------------------------------------------------
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