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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
2GJ 2GJ '5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PH' non-polymer 65 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2GJ
#
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
2GJ O9 O O 0.000 0.000 0.000 0.000
2GJ C8 C C 0.000 0.058 0.868 0.877
2GJ N10 N NH1 0.000 0.826 0.874 2.009
2GJ H10 H H 0.000 0.746 1.704 2.579
2GJ C11 C CH2 0.000 1.758 -0.156 2.522
2GJ H111 H H 0.000 1.234 -0.764 3.262
2GJ H112 H H 0.000 2.605 0.345 2.997
2GJ C12 C CH3 0.000 2.263 -1.051 1.391
2GJ H123 H H 0.000 3.140 -0.630 0.968
2GJ H122 H H 0.000 2.485 -2.015 1.771
2GJ H121 H H 0.000 1.518 -1.133 0.642
2GJ C2 C CR5 0.000 -0.766 2.146 0.701
2GJ N1 N NRD5 0.000 -1.133 3.009 1.663
2GJ O5 O O2 0.000 -1.858 4.122 1.084
2GJ C4 C CR5 0.000 -1.901 3.846 -0.250
2GJ C6 C CR6 0.000 -2.531 4.622 -1.225
2GJ C17 C CR6 0.000 -3.827 5.165 -1.133
2GJ O33 O OH1 0.000 -4.632 5.014 -0.052
2GJ H33 H H 0.000 -4.090 4.871 0.735
2GJ C16 C CR16 0.000 -4.295 5.916 -2.196
2GJ H16 H H 0.000 -5.284 6.354 -2.139
2GJ C15 C CR6 0.000 -3.519 6.124 -3.343
2GJ O34 O OH1 0.000 -3.993 6.839 -4.392
2GJ H34 H H 0.000 -3.711 7.759 -4.306
2GJ C14 C CR6 0.000 -2.252 5.554 -3.419
2GJ C30 C CH1 0.000 -1.350 5.818 -4.597
2GJ H30 H H 0.000 -1.947 6.039 -5.493
2GJ C31 C CH3 0.000 -0.338 4.697 -4.891
2GJ H313 H H 0.000 0.634 5.011 -4.607
2GJ H312 H H 0.000 -0.598 3.828 -4.343
2GJ H311 H H 0.000 -0.345 4.472 -5.927
2GJ C32 C CH3 0.000 -0.654 7.096 -4.086
2GJ H323 H H 0.000 -0.100 7.540 -4.874
2GJ H322 H H 0.000 -1.381 7.785 -3.739
2GJ H321 H H 0.000 0.004 6.851 -3.292
2GJ C13 C CR16 0.000 -1.774 4.825 -2.354
2GJ H13 H H 0.000 -0.778 4.403 -2.406
2GJ C3 C CR5 0.000 -1.230 2.620 -0.509
2GJ C7 C CR6 0.000 -1.090 2.036 -1.790
2GJ C22 C CR16 0.000 -2.253 1.551 -2.426
2GJ H22 H H 0.000 -3.210 1.586 -1.919
2GJ C21 C CR16 0.000 -2.156 1.029 -3.713
2GJ H21 H H 0.000 -3.037 0.653 -4.219
2GJ C18 C CR16 0.000 0.167 1.991 -2.432
2GJ H18 H H 0.000 1.051 2.359 -1.927
2GJ C19 C CR16 0.000 0.260 1.469 -3.719
2GJ H19 H H 0.000 1.216 1.430 -4.228
2GJ C20 C CR6 0.000 -0.901 0.993 -4.350
2GJ C23 C CH2 0.000 -0.795 0.411 -5.752
2GJ H231 H H 0.000 0.256 0.427 -6.048
2GJ H232 H H 0.000 -1.372 1.045 -6.428
2GJ N24 N NT 0.000 -1.302 -0.966 -5.817
2GJ C25 C CH2 0.000 -1.811 -1.100 -7.214
2GJ H252 H H 0.000 -1.180 -0.482 -7.857
2GJ H251 H H 0.000 -2.833 -0.716 -7.232
2GJ C29 C CH2 0.000 -0.141 -1.804 -5.400
2GJ H291 H H 0.000 -0.160 -1.888 -4.312
2GJ H292 H H 0.000 0.772 -1.291 -5.708
2GJ C28 C CH2 0.000 -0.178 -3.205 -6.025
2GJ H281 H H 0.000 -0.948 -3.799 -5.527
2GJ H282 H H 0.000 0.794 -3.684 -5.889
2GJ O27 O O2 0.000 -0.482 -3.108 -7.456
2GJ C26 C CH2 0.000 -1.798 -2.553 -7.723
2GJ H262 H H 0.000 -2.564 -3.130 -7.201
2GJ H261 H H 0.000 -2.003 -2.566 -8.796
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
2GJ O9 n/a C8 START
2GJ C8 O9 C2 .
2GJ N10 C8 C11 .
2GJ H10 N10 . .
2GJ C11 N10 C12 .
2GJ H111 C11 . .
2GJ H112 C11 . .
2GJ C12 C11 H121 .
2GJ H123 C12 . .
2GJ H122 C12 . .
2GJ H121 C12 . .
2GJ C2 C8 N1 .
2GJ N1 C2 O5 .
2GJ O5 N1 C4 .
2GJ C4 O5 C3 .
2GJ C6 C4 C17 .
2GJ C17 C6 C16 .
2GJ O33 C17 H33 .
2GJ H33 O33 . .
2GJ C16 C17 C15 .
2GJ H16 C16 . .
2GJ C15 C16 C14 .
2GJ O34 C15 H34 .
2GJ H34 O34 . .
2GJ C14 C15 C13 .
2GJ C30 C14 C32 .
2GJ H30 C30 . .
2GJ C31 C30 H311 .
2GJ H313 C31 . .
2GJ H312 C31 . .
2GJ H311 C31 . .
2GJ C32 C30 H321 .
2GJ H323 C32 . .
2GJ H322 C32 . .
2GJ H321 C32 . .
2GJ C13 C14 H13 .
2GJ H13 C13 . .
2GJ C3 C4 C7 .
2GJ C7 C3 C18 .
2GJ C22 C7 C21 .
2GJ H22 C22 . .
2GJ C21 C22 H21 .
2GJ H21 C21 . .
2GJ C18 C7 C19 .
2GJ H18 C18 . .
2GJ C19 C18 C20 .
2GJ H19 C19 . .
2GJ C20 C19 C23 .
2GJ C23 C20 N24 .
2GJ H231 C23 . .
2GJ H232 C23 . .
2GJ N24 C23 C29 .
2GJ C25 N24 H251 .
2GJ H252 C25 . .
2GJ H251 C25 . .
2GJ C29 N24 C28 .
2GJ H291 C29 . .
2GJ H292 C29 . .
2GJ C28 C29 O27 .
2GJ H281 C28 . .
2GJ H282 C28 . .
2GJ O27 C28 C26 .
2GJ C26 O27 H261 .
2GJ H262 C26 . .
2GJ H261 C26 . END
2GJ C25 C26 . ADD
2GJ C20 C21 . ADD
2GJ C3 C2 . ADD
2GJ C6 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
2GJ C25 C26 single 1.524 0.020
2GJ C25 N24 single 1.469 0.020
2GJ C26 O27 single 1.426 0.020
2GJ O27 C28 single 1.426 0.020
2GJ C28 C29 single 1.524 0.020
2GJ C29 N24 single 1.469 0.020
2GJ N24 C23 single 1.469 0.020
2GJ C23 C20 single 1.511 0.020
2GJ C20 C21 single 1.390 0.020
2GJ C20 C19 double 1.390 0.020
2GJ C21 C22 double 1.390 0.020
2GJ C22 C7 single 1.390 0.020
2GJ C19 C18 single 1.390 0.020
2GJ C18 C7 double 1.390 0.020
2GJ C7 C3 single 1.490 0.020
2GJ C3 C2 single 1.490 0.020
2GJ C3 C4 double 1.490 0.020
2GJ C2 C8 single 1.490 0.020
2GJ N1 C2 double 1.350 0.020
2GJ C8 O9 double 1.220 0.020
2GJ N10 C8 single 1.330 0.020
2GJ C11 N10 single 1.450 0.020
2GJ C12 C11 single 1.513 0.020
2GJ O5 N1 single 1.337 0.020
2GJ C4 O5 single 1.370 0.020
2GJ C6 C4 single 1.490 0.020
2GJ C6 C13 single 1.390 0.020
2GJ C17 C6 double 1.487 0.020
2GJ C13 C14 double 1.390 0.020
2GJ C30 C14 single 1.480 0.020
2GJ C14 C15 single 1.487 0.020
2GJ C32 C30 single 1.524 0.020
2GJ C31 C30 single 1.524 0.020
2GJ O34 C15 single 1.362 0.020
2GJ C15 C16 double 1.390 0.020
2GJ C16 C17 single 1.390 0.020
2GJ O33 C17 single 1.362 0.020
2GJ H251 C25 single 1.092 0.020
2GJ H252 C25 single 1.092 0.020
2GJ H261 C26 single 1.092 0.020
2GJ H262 C26 single 1.092 0.020
2GJ H281 C28 single 1.092 0.020
2GJ H282 C28 single 1.092 0.020
2GJ H291 C29 single 1.092 0.020
2GJ H292 C29 single 1.092 0.020
2GJ H231 C23 single 1.092 0.020
2GJ H232 C23 single 1.092 0.020
2GJ H21 C21 single 1.083 0.020
2GJ H19 C19 single 1.083 0.020
2GJ H22 C22 single 1.083 0.020
2GJ H18 C18 single 1.083 0.020
2GJ H10 N10 single 1.010 0.020
2GJ H111 C11 single 1.092 0.020
2GJ H112 C11 single 1.092 0.020
2GJ H121 C12 single 1.059 0.020
2GJ H122 C12 single 1.059 0.020
2GJ H123 C12 single 1.059 0.020
2GJ H13 C13 single 1.083 0.020
2GJ H30 C30 single 1.099 0.020
2GJ H321 C32 single 1.059 0.020
2GJ H322 C32 single 1.059 0.020
2GJ H323 C32 single 1.059 0.020
2GJ H311 C31 single 1.059 0.020
2GJ H312 C31 single 1.059 0.020
2GJ H313 C31 single 1.059 0.020
2GJ H34 O34 single 0.967 0.020
2GJ H16 C16 single 1.083 0.020
2GJ H33 O33 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
2GJ O9 C8 N10 123.000 3.000
2GJ O9 C8 C2 120.500 3.000
2GJ N10 C8 C2 120.000 3.000
2GJ C8 N10 H10 120.000 3.000
2GJ C8 N10 C11 121.500 3.000
2GJ H10 N10 C11 118.500 3.000
2GJ N10 C11 H111 109.470 3.000
2GJ N10 C11 H112 109.470 3.000
2GJ N10 C11 C12 112.000 3.000
2GJ H111 C11 H112 107.900 3.000
2GJ H111 C11 C12 109.470 3.000
2GJ H112 C11 C12 109.470 3.000
2GJ C11 C12 H123 109.470 3.000
2GJ C11 C12 H122 109.470 3.000
2GJ C11 C12 H121 109.470 3.000
2GJ H123 C12 H122 109.470 3.000
2GJ H123 C12 H121 109.470 3.000
2GJ H122 C12 H121 109.470 3.000
2GJ C8 C2 N1 126.000 3.000
2GJ C8 C2 C3 117.000 3.000
2GJ N1 C2 C3 108.000 3.000
2GJ C2 N1 O5 108.000 3.000
2GJ N1 O5 C4 120.000 3.000
2GJ O5 C4 C6 126.000 3.000
2GJ O5 C4 C3 108.000 3.000
2GJ C6 C4 C3 126.000 3.000
2GJ C4 C6 C17 120.000 3.000
2GJ C4 C6 C13 120.000 3.000
2GJ C17 C6 C13 120.000 3.000
2GJ C6 C17 O33 120.000 3.000
2GJ C6 C17 C16 120.000 3.000
2GJ O33 C17 C16 120.000 3.000
2GJ C17 O33 H33 109.470 3.000
2GJ C17 C16 H16 120.000 3.000
2GJ C17 C16 C15 120.000 3.000
2GJ H16 C16 C15 120.000 3.000
2GJ C16 C15 O34 120.000 3.000
2GJ C16 C15 C14 120.000 3.000
2GJ O34 C15 C14 120.000 3.000
2GJ C15 O34 H34 109.470 3.000
2GJ C15 C14 C30 120.000 3.000
2GJ C15 C14 C13 120.000 3.000
2GJ C30 C14 C13 120.000 3.000
2GJ C14 C30 H30 109.470 3.000
2GJ C14 C30 C31 109.470 3.000
2GJ C14 C30 C32 109.470 3.000
2GJ H30 C30 C31 108.340 3.000
2GJ H30 C30 C32 108.340 3.000
2GJ C31 C30 C32 111.000 3.000
2GJ C30 C31 H313 109.470 3.000
2GJ C30 C31 H312 109.470 3.000
2GJ C30 C31 H311 109.470 3.000
2GJ H313 C31 H312 109.470 3.000
2GJ H313 C31 H311 109.470 3.000
2GJ H312 C31 H311 109.470 3.000
2GJ C30 C32 H323 109.470 3.000
2GJ C30 C32 H322 109.470 3.000
2GJ C30 C32 H321 109.470 3.000
2GJ H323 C32 H322 109.470 3.000
2GJ H323 C32 H321 109.470 3.000
2GJ H322 C32 H321 109.470 3.000
2GJ C14 C13 H13 120.000 3.000
2GJ C14 C13 C6 120.000 3.000
2GJ H13 C13 C6 120.000 3.000
2GJ C4 C3 C7 126.000 3.000
2GJ C4 C3 C2 108.000 3.000
2GJ C7 C3 C2 126.000 3.000
2GJ C3 C7 C22 120.000 3.000
2GJ C3 C7 C18 120.000 3.000
2GJ C22 C7 C18 120.000 3.000
2GJ C7 C22 H22 120.000 3.000
2GJ C7 C22 C21 120.000 3.000
2GJ H22 C22 C21 120.000 3.000
2GJ C22 C21 H21 120.000 3.000
2GJ C22 C21 C20 120.000 3.000
2GJ H21 C21 C20 120.000 3.000
2GJ C7 C18 H18 120.000 3.000
2GJ C7 C18 C19 120.000 3.000
2GJ H18 C18 C19 120.000 3.000
2GJ C18 C19 H19 120.000 3.000
2GJ C18 C19 C20 120.000 3.000
2GJ H19 C19 C20 120.000 3.000
2GJ C19 C20 C23 120.000 3.000
2GJ C19 C20 C21 120.000 3.000
2GJ C23 C20 C21 120.000 3.000
2GJ C20 C23 H231 109.470 3.000
2GJ C20 C23 H232 109.470 3.000
2GJ C20 C23 N24 109.500 3.000
2GJ H231 C23 H232 107.900 3.000
2GJ H231 C23 N24 109.470 3.000
2GJ H232 C23 N24 109.470 3.000
2GJ C23 N24 C25 109.470 3.000
2GJ C23 N24 C29 109.470 3.000
2GJ C25 N24 C29 109.470 3.000
2GJ N24 C25 H252 109.470 3.000
2GJ N24 C25 H251 109.470 3.000
2GJ N24 C25 C26 109.470 3.000
2GJ H252 C25 H251 107.900 3.000
2GJ H252 C25 C26 109.470 3.000
2GJ H251 C25 C26 109.470 3.000
2GJ N24 C29 H291 109.470 3.000
2GJ N24 C29 H292 109.470 3.000
2GJ N24 C29 C28 109.470 3.000
2GJ H291 C29 H292 107.900 3.000
2GJ H291 C29 C28 109.470 3.000
2GJ H292 C29 C28 109.470 3.000
2GJ C29 C28 H281 109.470 3.000
2GJ C29 C28 H282 109.470 3.000
2GJ C29 C28 O27 109.470 3.000
2GJ H281 C28 H282 107.900 3.000
2GJ H281 C28 O27 109.470 3.000
2GJ H282 C28 O27 109.470 3.000
2GJ C28 O27 C26 111.800 3.000
2GJ O27 C26 H262 109.470 3.000
2GJ O27 C26 H261 109.470 3.000
2GJ O27 C26 C25 109.470 3.000
2GJ H262 C26 H261 107.900 3.000
2GJ H262 C26 C25 109.470 3.000
2GJ H261 C26 C25 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
2GJ CONST_1 O9 C8 N10 C11 0.000 0.000 0
2GJ var_1 C8 N10 C11 C12 23.851 20.000 3
2GJ var_2 N10 C11 C12 H121 -30.897 20.000 3
2GJ var_3 O9 C8 C2 N1 159.902 20.000 1
2GJ CONST_2 C8 C2 N1 O5 180.000 0.000 0
2GJ CONST_3 C2 N1 O5 C4 0.000 0.000 0
2GJ CONST_4 N1 O5 C4 C3 0.000 0.000 0
2GJ var_4 O5 C4 C6 C17 -46.363 20.000 1
2GJ CONST_5 C4 C6 C13 C14 180.000 0.000 0
2GJ CONST_6 C4 C6 C17 C16 180.000 0.000 0
2GJ var_5 C6 C17 O33 H33 25.967 20.000 1
2GJ CONST_7 C6 C17 C16 C15 0.000 0.000 0
2GJ CONST_8 C17 C16 C15 C14 0.000 0.000 0
2GJ var_6 C16 C15 O34 H34 94.165 20.000 1
2GJ CONST_9 C16 C15 C14 C13 0.000 0.000 0
2GJ var_7 C15 C14 C30 C32 88.149 20.000 1
2GJ var_8 C14 C30 C31 H311 132.892 20.000 3
2GJ var_9 C14 C30 C32 H321 70.679 20.000 3
2GJ CONST_10 C15 C14 C13 C6 0.000 0.000 0
2GJ CONST_11 O5 C4 C3 C7 180.000 0.000 0
2GJ CONST_12 C4 C3 C2 C8 180.000 0.000 0
2GJ var_10 C4 C3 C7 C18 109.852 20.000 1
2GJ CONST_13 C3 C7 C22 C21 180.000 0.000 0
2GJ CONST_14 C7 C22 C21 C20 0.000 0.000 0
2GJ CONST_15 C3 C7 C18 C19 180.000 0.000 0
2GJ CONST_16 C7 C18 C19 C20 0.000 0.000 0
2GJ CONST_17 C18 C19 C20 C23 180.000 0.000 0
2GJ CONST_18 C19 C20 C21 C22 0.000 0.000 0
2GJ var_11 C19 C20 C23 N24 122.928 20.000 2
2GJ var_12 C20 C23 N24 C29 -84.861 20.000 1
2GJ var_13 C23 N24 C25 C26 150.000 20.000 1
2GJ var_14 N24 C25 C26 O27 -60.000 20.000 3
2GJ var_15 C23 N24 C29 C28 -150.000 20.000 1
2GJ var_16 N24 C29 C28 O27 60.000 20.000 3
2GJ var_17 C29 C28 O27 C26 -60.000 20.000 1
2GJ var_18 C28 O27 C26 C25 60.000 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
2GJ chir_01 N24 C25 C29 C23 negativ
2GJ chir_02 C30 C14 C32 C31 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
2GJ plan-1 C20 0.020
2GJ plan-1 C23 0.020
2GJ plan-1 C21 0.020
2GJ plan-1 C19 0.020
2GJ plan-1 C22 0.020
2GJ plan-1 C18 0.020
2GJ plan-1 C7 0.020
2GJ plan-1 H21 0.020
2GJ plan-1 H22 0.020
2GJ plan-1 H19 0.020
2GJ plan-1 H18 0.020
2GJ plan-1 C3 0.020
2GJ plan-2 C3 0.020
2GJ plan-2 C7 0.020
2GJ plan-2 C2 0.020
2GJ plan-2 C4 0.020
2GJ plan-2 N1 0.020
2GJ plan-2 O5 0.020
2GJ plan-2 C8 0.020
2GJ plan-2 C6 0.020
2GJ plan-3 C8 0.020
2GJ plan-3 C2 0.020
2GJ plan-3 O9 0.020
2GJ plan-3 N10 0.020
2GJ plan-3 H10 0.020
2GJ plan-4 N10 0.020
2GJ plan-4 C8 0.020
2GJ plan-4 C11 0.020
2GJ plan-4 H10 0.020
2GJ plan-5 C6 0.020
2GJ plan-5 C4 0.020
2GJ plan-5 C13 0.020
2GJ plan-5 C17 0.020
2GJ plan-5 C14 0.020
2GJ plan-5 C15 0.020
2GJ plan-5 C16 0.020
2GJ plan-5 H13 0.020
2GJ plan-5 C30 0.020
2GJ plan-5 O34 0.020
2GJ plan-5 H16 0.020
2GJ plan-5 O33 0.020
# ------------------------------------------------------
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