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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
LLL LLL '(2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4,' non-polymer 70 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LLL
#
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
LLL O43 O OH1 0.000 0.000 0.000 0.000
LLL H43 H H 0.000 0.097 0.586 -0.763
LLL C43 C CT 0.000 -1.098 0.441 0.802
LLL C83 C CH3 0.000 -0.836 1.866 1.293
LLL H833 H H 0.000 0.053 1.884 1.869
LLL H832 H H 0.000 -0.729 2.514 0.461
LLL H831 H H 0.000 -1.648 2.190 1.890
LLL C33 C CH1 0.000 -1.260 -0.499 2.001
LLL H1 H H 0.000 -2.030 -0.104 2.678
LLL N33 N NH1 0.000 0.017 -0.608 2.719
LLL H33 H H 0.000 0.939 -0.455 2.335
LLL C93 C CH3 0.000 -0.305 -0.981 4.102
LLL H933 H H 0.000 -0.920 -0.235 4.540
LLL H932 H H 0.000 -0.821 -1.908 4.111
LLL H931 H H 0.000 0.588 -1.073 4.666
LLL C23 C CH1 0.000 -1.683 -1.882 1.492
LLL H23 H H 0.000 -0.866 -2.323 0.903
LLL O23 O OH1 0.000 -1.983 -2.729 2.602
LLL H2 H H 0.000 -2.249 -3.601 2.279
LLL C53 C CH2 0.000 -2.383 0.413 -0.030
LLL H531 H H 0.000 -2.278 1.098 -0.874
LLL H532 H H 0.000 -3.221 0.731 0.593
LLL O53 O O2 0.000 -2.622 -0.907 -0.514
LLL C13 C CH1 0.000 -2.925 -1.730 0.611
LLL H13 H H 0.000 -3.248 -2.721 0.262
LLL O62 O O2 0.000 -3.975 -1.128 1.370
LLL C62 C CH1 0.000 -5.183 -1.327 0.632
LLL H62 H H 0.000 -4.950 -1.402 -0.439
LLL C12 C CH1 0.000 -5.859 -2.617 1.099
LLL H12 H H 0.000 -6.092 -2.542 2.170
LLL N12 N NH2 0.000 -4.955 -3.752 0.872
LLL H122 H H 0.000 -4.040 -3.604 0.463
LLL H121 H H 0.000 -5.240 -4.692 1.124
LLL C52 C CH1 0.000 -6.125 -0.143 0.868
LLL H52 H H 0.000 -6.357 -0.069 1.940
LLL O52 O OH1 0.000 -5.493 1.062 0.433
LLL H3 H H 0.000 -4.753 1.268 1.020
LLL C42 C CH1 0.000 -7.418 -0.356 0.080
LLL H42 H H 0.000 -7.185 -0.431 -0.991
LLL C32 C CH1 0.000 -8.094 -1.646 0.546
LLL H32 H H 0.000 -8.327 -1.572 1.617
LLL N32 N NH2 0.000 -9.336 -1.850 -0.211
LLL H322 H H 0.000 -9.675 -1.131 -0.840
LLL H321 H H 0.000 -9.861 -2.710 -0.110
LLL C22 C CH2 0.000 -7.152 -2.829 0.310
LLL H222 H H 0.000 -6.922 -2.904 -0.755
LLL H221 H H 0.000 -7.636 -3.751 0.642
LLL O11 O O2 0.000 -8.297 0.749 0.300
LLL C11 C CH1 0.000 -8.028 1.704 -0.729
LLL H11 H H 0.000 -6.941 1.827 -0.837
LLL O51 O O2 0.000 -8.578 1.241 -1.961
LLL C51 C CH1 0.000 -9.949 0.925 -1.729
LLL H51 H H 0.000 -10.027 0.243 -0.870
LLL C61 C CH2 0.000 -10.532 0.247 -2.970
LLL H611 H H 0.000 -10.373 0.886 -3.841
LLL H612 H H 0.000 -11.603 0.087 -2.828
LLL N61 N NH2 0.000 -9.866 -1.045 -3.181
LLL H12A H H 0.000 -9.280 -1.192 -3.995
LLL H11A H H 0.000 -9.987 -1.798 -2.514
LLL C41 C CH2 0.000 -10.734 2.206 -1.434
LLL H411 H H 0.000 -11.787 1.963 -1.277
LLL H412 H H 0.000 -10.643 2.895 -2.276
LLL C31 C CH2 0.000 -10.165 2.861 -0.171
LLL H311 H H 0.000 -10.352 2.221 0.694
LLL H312 H H 0.000 -10.636 3.833 -0.013
LLL C21 C CH1 0.000 -8.656 3.047 -0.354
LLL H21 H H 0.000 -8.470 3.776 -1.154
LLL N21 N NH2 0.000 -8.065 3.533 0.901
LLL H212 H H 0.000 -7.349 2.992 1.372
LLL H211 H H 0.000 -8.370 4.411 1.303
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
LLL O43 n/a C43 START
LLL H43 O43 . .
LLL C43 O43 C53 .
LLL C83 C43 H831 .
LLL H833 C83 . .
LLL H832 C83 . .
LLL H831 C83 . .
LLL C33 C43 C23 .
LLL H1 C33 . .
LLL N33 C33 C93 .
LLL H33 N33 . .
LLL C93 N33 H931 .
LLL H933 C93 . .
LLL H932 C93 . .
LLL H931 C93 . .
LLL C23 C33 O23 .
LLL H23 C23 . .
LLL O23 C23 H2 .
LLL H2 O23 . .
LLL C53 C43 O53 .
LLL H531 C53 . .
LLL H532 C53 . .
LLL O53 C53 C13 .
LLL C13 O53 O62 .
LLL H13 C13 . .
LLL O62 C13 C62 .
LLL C62 O62 C52 .
LLL H62 C62 . .
LLL C12 C62 N12 .
LLL H12 C12 . .
LLL N12 C12 H121 .
LLL H122 N12 . .
LLL H121 N12 . .
LLL C52 C62 C42 .
LLL H52 C52 . .
LLL O52 C52 H3 .
LLL H3 O52 . .
LLL C42 C52 O11 .
LLL H42 C42 . .
LLL C32 C42 C22 .
LLL H32 C32 . .
LLL N32 C32 H321 .
LLL H322 N32 . .
LLL H321 N32 . .
LLL C22 C32 H221 .
LLL H222 C22 . .
LLL H221 C22 . .
LLL O11 C42 C11 .
LLL C11 O11 O51 .
LLL H11 C11 . .
LLL O51 C11 C51 .
LLL C51 O51 C41 .
LLL H51 C51 . .
LLL C61 C51 N61 .
LLL H611 C61 . .
LLL H612 C61 . .
LLL N61 C61 H11A .
LLL H12A N61 . .
LLL H11A N61 . .
LLL C41 C51 C31 .
LLL H411 C41 . .
LLL H412 C41 . .
LLL C31 C41 C21 .
LLL H311 C31 . .
LLL H312 C31 . .
LLL C21 C31 N21 .
LLL H21 C21 . .
LLL N21 C21 H211 .
LLL H212 N21 . .
LLL H211 N21 . END
LLL C11 C21 . ADD
LLL C12 C22 . ADD
LLL 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
LLL C11 O11 single 1.426 0.020
LLL C11 C21 single 1.524 0.020
LLL O51 C11 single 1.426 0.020
LLL H11 C11 single 1.099 0.020
LLL O11 C42 single 1.426 0.020
LLL N21 C21 single 1.450 0.020
LLL C21 C31 single 1.524 0.020
LLL H21 C21 single 1.099 0.020
LLL H211 N21 single 1.010 0.020
LLL H212 N21 single 1.010 0.020
LLL C31 C41 single 1.524 0.020
LLL H311 C31 single 1.092 0.020
LLL H312 C31 single 1.092 0.020
LLL C41 C51 single 1.524 0.020
LLL H411 C41 single 1.092 0.020
LLL H412 C41 single 1.092 0.020
LLL C51 O51 single 1.426 0.020
LLL C61 C51 single 1.524 0.020
LLL H51 C51 single 1.099 0.020
LLL N61 C61 single 1.450 0.020
LLL H611 C61 single 1.092 0.020
LLL H612 C61 single 1.092 0.020
LLL H11A N61 single 1.010 0.020
LLL H12A N61 single 1.010 0.020
LLL N12 C12 single 1.450 0.020
LLL C12 C22 single 1.524 0.020
LLL C12 C62 single 1.524 0.020
LLL H12 C12 single 1.099 0.020
LLL H121 N12 single 1.010 0.020
LLL H122 N12 single 1.010 0.020
LLL C22 C32 single 1.524 0.020
LLL H221 C22 single 1.092 0.020
LLL H222 C22 single 1.092 0.020
LLL N32 C32 single 1.450 0.020
LLL C32 C42 single 1.524 0.020
LLL H32 C32 single 1.099 0.020
LLL H321 N32 single 1.010 0.020
LLL H322 N32 single 1.010 0.020
LLL C42 C52 single 1.524 0.020
LLL H42 C42 single 1.099 0.020
LLL O52 C52 single 1.432 0.020
LLL C52 C62 single 1.524 0.020
LLL H52 C52 single 1.099 0.020
LLL H3 O52 single 0.967 0.020
LLL C62 O62 single 1.426 0.020
LLL H62 C62 single 1.099 0.020
LLL O62 C13 single 1.426 0.020
LLL C13 C23 single 1.524 0.020
LLL C13 O53 single 1.426 0.020
LLL H13 C13 single 1.099 0.020
LLL O23 C23 single 1.432 0.020
LLL C23 C33 single 1.524 0.020
LLL H23 C23 single 1.099 0.020
LLL H2 O23 single 0.967 0.020
LLL N33 C33 single 1.450 0.020
LLL C33 C43 single 1.524 0.020
LLL H1 C33 single 1.099 0.020
LLL C93 N33 single 1.450 0.020
LLL H33 N33 single 1.010 0.020
LLL C43 O43 single 1.432 0.020
LLL C53 C43 single 1.524 0.020
LLL C83 C43 single 1.524 0.020
LLL H43 O43 single 0.967 0.020
LLL O53 C53 single 1.426 0.020
LLL H531 C53 single 1.092 0.020
LLL H532 C53 single 1.092 0.020
LLL H831 C83 single 1.059 0.020
LLL H832 C83 single 1.059 0.020
LLL H833 C83 single 1.059 0.020
LLL H931 C93 single 1.059 0.020
LLL H932 C93 single 1.059 0.020
LLL H933 C93 single 1.059 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
LLL H43 O43 C43 109.470 3.000
LLL O43 C43 C83 109.470 3.000
LLL O43 C43 C33 109.470 3.000
LLL O43 C43 C53 109.470 3.000
LLL C83 C43 C33 111.000 3.000
LLL C83 C43 C53 111.000 3.000
LLL C33 C43 C53 111.000 3.000
LLL C43 C83 H833 109.470 3.000
LLL C43 C83 H832 109.470 3.000
LLL C43 C83 H831 109.470 3.000
LLL H833 C83 H832 109.470 3.000
LLL H833 C83 H831 109.470 3.000
LLL H832 C83 H831 109.470 3.000
LLL C43 C33 H1 108.340 3.000
LLL C43 C33 N33 110.000 3.000
LLL C43 C33 C23 111.000 3.000
LLL H1 C33 N33 108.550 3.000
LLL H1 C33 C23 108.340 3.000
LLL N33 C33 C23 110.000 3.000
LLL C33 N33 H33 118.500 3.000
LLL C33 N33 C93 120.000 3.000
LLL H33 N33 C93 118.500 3.000
LLL N33 C93 H933 109.470 3.000
LLL N33 C93 H932 109.470 3.000
LLL N33 C93 H931 109.470 3.000
LLL H933 C93 H932 109.470 3.000
LLL H933 C93 H931 109.470 3.000
LLL H932 C93 H931 109.470 3.000
LLL C33 C23 H23 108.340 3.000
LLL C33 C23 O23 109.470 3.000
LLL C33 C23 C13 111.000 3.000
LLL H23 C23 O23 109.470 3.000
LLL H23 C23 C13 108.340 3.000
LLL O23 C23 C13 109.470 3.000
LLL C23 O23 H2 109.470 3.000
LLL C43 C53 H531 109.470 3.000
LLL C43 C53 H532 109.470 3.000
LLL C43 C53 O53 109.500 3.000
LLL H531 C53 H532 107.900 3.000
LLL H531 C53 O53 109.470 3.000
LLL H532 C53 O53 109.470 3.000
LLL C53 O53 C13 111.800 3.000
LLL O53 C13 H13 109.470 3.000
LLL O53 C13 O62 109.470 3.000
LLL O53 C13 C23 109.470 3.000
LLL H13 C13 O62 109.470 3.000
LLL H13 C13 C23 108.340 3.000
LLL O62 C13 C23 109.470 3.000
LLL C13 O62 C62 111.800 3.000
LLL O62 C62 H62 109.470 3.000
LLL O62 C62 C12 109.470 3.000
LLL O62 C62 C52 109.470 3.000
LLL H62 C62 C12 108.340 3.000
LLL H62 C62 C52 108.340 3.000
LLL C12 C62 C52 111.000 3.000
LLL C62 C12 H12 108.340 3.000
LLL C62 C12 N12 109.470 3.000
LLL C62 C12 C22 111.000 3.000
LLL H12 C12 N12 109.470 3.000
LLL H12 C12 C22 108.340 3.000
LLL N12 C12 C22 109.470 3.000
LLL C12 N12 H122 120.000 3.000
LLL C12 N12 H121 120.000 3.000
LLL H122 N12 H121 120.000 3.000
LLL C62 C52 H52 108.340 3.000
LLL C62 C52 O52 109.470 3.000
LLL C62 C52 C42 111.000 3.000
LLL H52 C52 O52 109.470 3.000
LLL H52 C52 C42 108.340 3.000
LLL O52 C52 C42 109.470 3.000
LLL C52 O52 H3 109.470 3.000
LLL C52 C42 H42 108.340 3.000
LLL C52 C42 C32 111.000 3.000
LLL C52 C42 O11 109.470 3.000
LLL H42 C42 C32 108.340 3.000
LLL H42 C42 O11 109.470 3.000
LLL C32 C42 O11 109.470 3.000
LLL C42 C32 H32 108.340 3.000
LLL C42 C32 N32 109.470 3.000
LLL C42 C32 C22 111.000 3.000
LLL H32 C32 N32 109.470 3.000
LLL H32 C32 C22 108.340 3.000
LLL N32 C32 C22 109.470 3.000
LLL C32 N32 H322 120.000 3.000
LLL C32 N32 H321 120.000 3.000
LLL H322 N32 H321 120.000 3.000
LLL C32 C22 H222 109.470 3.000
LLL C32 C22 H221 109.470 3.000
LLL C32 C22 C12 111.000 3.000
LLL H222 C22 H221 107.900 3.000
LLL H222 C22 C12 109.470 3.000
LLL H221 C22 C12 109.470 3.000
LLL C42 O11 C11 111.800 3.000
LLL O11 C11 H11 109.470 3.000
LLL O11 C11 O51 109.470 3.000
LLL O11 C11 C21 109.470 3.000
LLL H11 C11 O51 109.470 3.000
LLL H11 C11 C21 108.340 3.000
LLL O51 C11 C21 109.470 3.000
LLL C11 O51 C51 111.800 3.000
LLL O51 C51 H51 109.470 3.000
LLL O51 C51 C61 109.470 3.000
LLL O51 C51 C41 109.470 3.000
LLL H51 C51 C61 108.340 3.000
LLL H51 C51 C41 108.340 3.000
LLL C61 C51 C41 109.470 3.000
LLL C51 C61 H611 109.470 3.000
LLL C51 C61 H612 109.470 3.000
LLL C51 C61 N61 109.470 3.000
LLL H611 C61 H612 107.900 3.000
LLL H611 C61 N61 109.470 3.000
LLL H612 C61 N61 109.470 3.000
LLL C61 N61 H12A 120.000 3.000
LLL C61 N61 H11A 120.000 3.000
LLL H12A N61 H11A 120.000 3.000
LLL C51 C41 H411 109.470 3.000
LLL C51 C41 H412 109.470 3.000
LLL C51 C41 C31 111.000 3.000
LLL H411 C41 H412 107.900 3.000
LLL H411 C41 C31 109.470 3.000
LLL H412 C41 C31 109.470 3.000
LLL C41 C31 H311 109.470 3.000
LLL C41 C31 H312 109.470 3.000
LLL C41 C31 C21 111.000 3.000
LLL H311 C31 H312 107.900 3.000
LLL H311 C31 C21 109.470 3.000
LLL H312 C31 C21 109.470 3.000
LLL C31 C21 H21 108.340 3.000
LLL C31 C21 N21 109.470 3.000
LLL C31 C21 C11 111.000 3.000
LLL H21 C21 N21 109.470 3.000
LLL H21 C21 C11 108.340 3.000
LLL N21 C21 C11 109.470 3.000
LLL C21 N21 H212 120.000 3.000
LLL C21 N21 H211 120.000 3.000
LLL H212 N21 H211 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
LLL var_1 H43 O43 C43 C53 59.958 20.000 1
LLL var_2 O43 C43 C83 H831 -179.789 20.000 1
LLL var_3 O43 C43 C33 C23 -60.000 20.000 1
LLL var_4 C43 C33 N33 C93 155.331 20.000 3
LLL var_5 C33 N33 C93 H931 179.983 20.000 1
LLL var_6 C43 C33 C23 O23 180.000 20.000 3
LLL var_7 C33 C23 O23 H2 -179.965 20.000 1
LLL var_8 O43 C43 C53 O53 60.000 20.000 1
LLL var_9 C43 C53 O53 C13 60.000 20.000 1
LLL var_10 C53 O53 C13 O62 60.000 20.000 1
LLL var_11 O53 C13 C23 C33 60.000 20.000 3
LLL var_12 O53 C13 O62 C62 74.402 20.000 1
LLL var_13 C13 O62 C62 C52 -147.792 20.000 1
LLL var_14 O62 C62 C12 N12 -60.000 20.000 3
LLL var_15 C62 C12 C22 C32 -60.000 20.000 3
LLL var_16 C62 C12 N12 H121 -179.986 20.000 1
LLL var_17 O62 C62 C52 C42 180.000 20.000 3
LLL var_18 C62 C52 O52 H3 -68.628 20.000 1
LLL var_19 C62 C52 C42 O11 180.000 20.000 3
LLL var_20 C52 C42 C32 C22 -60.000 20.000 3
LLL var_21 C42 C32 N32 H321 172.969 20.000 1
LLL var_22 C42 C32 C22 C12 60.000 20.000 3
LLL var_23 C52 C42 O11 C11 91.397 20.000 1
LLL var_24 C42 O11 C11 O51 74.427 20.000 1
LLL var_25 O11 C11 C21 C31 -60.000 20.000 3
LLL var_26 O11 C11 O51 C51 60.000 20.000 1
LLL var_27 C11 O51 C51 C41 60.000 20.000 1
LLL var_28 O51 C51 C61 N61 65.045 20.000 3
LLL var_29 C51 C61 N61 H11A 66.230 20.000 1
LLL var_30 O51 C51 C41 C31 -60.000 20.000 3
LLL var_31 C51 C41 C31 C21 60.000 20.000 3
LLL var_32 C41 C31 C21 N21 180.000 20.000 3
LLL var_33 C31 C21 N21 H211 -59.970 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
LLL chir_01 C11 O11 C21 O51 positiv
LLL chir_02 C21 C11 N21 C31 positiv
LLL chir_03 C51 C41 O51 C61 positiv
LLL chir_04 C12 N12 C22 C62 positiv
LLL chir_05 C32 C22 N32 C42 positiv
LLL chir_06 C42 O11 C32 C52 positiv
LLL chir_07 C52 C42 O52 C62 positiv
LLL chir_08 C62 C12 C52 O62 negativ
LLL chir_09 C13 O62 C23 O53 positiv
LLL chir_10 C23 C13 O23 C33 positiv
LLL chir_11 C33 C23 N33 C43 negativ
LLL chir_12 C43 C33 O43 C53 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
LLL plan-1 N21 0.020
LLL plan-1 C21 0.020
LLL plan-1 H211 0.020
LLL plan-1 H212 0.020
LLL plan-2 N61 0.020
LLL plan-2 C61 0.020
LLL plan-2 H11A 0.020
LLL plan-2 H12A 0.020
LLL plan-3 N12 0.020
LLL plan-3 C12 0.020
LLL plan-3 H121 0.020
LLL plan-3 H122 0.020
LLL plan-4 N32 0.020
LLL plan-4 C32 0.020
LLL plan-4 H321 0.020
LLL plan-4 H322 0.020
LLL plan-5 N33 0.020
LLL plan-5 C33 0.020
LLL plan-5 C93 0.020
LLL plan-5 H33 0.020
# ------------------------------------------------------
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