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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
GSJ GSJ '"1-PYRROLIDINEACETAMIDE, 3-[[(6-CHLO' non-polymer 67 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GSJ
#
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
GSJ CL1 CL CL 0.000 0.000 0.000 0.000
GSJ C1 C CR6 0.000 -1.696 0.227 -0.182
GSJ C10 C CR16 0.000 -2.419 -0.582 -1.059
GSJ H10 H H 0.000 -1.907 -1.353 -1.623
GSJ C2 C CR16 0.000 -2.347 1.220 0.546
GSJ H2 H H 0.000 -1.786 1.848 1.227
GSJ C3 C CR16 0.000 -3.722 1.406 0.400
GSJ H3 H H 0.000 -4.222 2.179 0.970
GSJ C4 C CR66 0.000 -4.464 0.600 -0.479
GSJ C9 C CR66 0.000 -3.803 -0.408 -1.220
GSJ C8 C CR16 0.000 -4.545 -1.214 -2.098
GSJ H8 H H 0.000 -4.045 -1.987 -2.668
GSJ C7 C CR16 0.000 -5.921 -1.028 -2.245
GSJ H7 H H 0.000 -6.489 -1.652 -2.924
GSJ C5 C CR16 0.000 -5.849 0.773 -0.640
GSJ H5 H H 0.000 -6.367 1.541 -0.079
GSJ C6 C CR6 0.000 -6.549 -0.039 -1.514
GSJ S1 S ST 0.000 -8.292 0.197 -1.702
GSJ O2 O OS 0.000 -8.598 1.570 -1.348
GSJ O1 O OS 0.000 -8.648 -0.315 -3.012
GSJ N1 N NH1 0.000 -8.915 -0.844 -0.508
GSJ H1 H H 0.000 -9.529 -1.602 -0.771
GSJ C12 C CH1 0.000 -8.562 -0.642 0.902
GSJ H12 H H 0.000 -7.915 0.238 1.021
GSJ C15 C C 0.000 -7.885 -1.882 1.431
GSJ O3 O O 0.000 -7.019 -2.520 0.849
GSJ C13 C CH2 0.000 -9.811 -0.520 1.768
GSJ H131 H H 0.000 -10.654 -1.084 1.363
GSJ H132 H H 0.000 -10.110 0.520 1.920
GSJ C14 C CH2 0.000 -9.386 -1.124 3.093
GSJ H141 H H 0.000 -10.212 -1.611 3.615
GSJ H142 H H 0.000 -8.919 -0.393 3.756
GSJ N2 N N 0.000 -8.410 -2.114 2.702
GSJ C16 C CH1 0.000 -7.967 -3.143 3.617
GSJ H16 H H 0.000 -7.149 -3.713 3.155
GSJ C17 C CH3 0.000 -7.475 -2.526 4.919
GSJ H173 H H 0.000 -6.665 -1.875 4.717
GSJ H172 H H 0.000 -8.263 -1.981 5.371
GSJ H171 H H 0.000 -7.157 -3.294 5.575
GSJ C18 C C 0.000 -9.151 -4.075 3.869
GSJ O4 O O 0.000 -10.297 -3.613 3.916
GSJ N3 N N 0.000 -8.869 -5.428 4.086
GSJ C19 C CH1 0.000 -7.552 -6.052 3.990
GSJ H19 H H 0.000 -6.812 -5.287 3.718
GSJ C21 C CH3 0.000 -7.185 -6.638 5.347
GSJ H213 H H 0.000 -7.895 -7.375 5.617
GSJ H212 H H 0.000 -6.223 -7.078 5.292
GSJ H211 H H 0.000 -7.180 -5.868 6.074
GSJ C20 C CH3 0.000 -7.584 -7.120 2.906
GSJ H203 H H 0.000 -8.297 -7.860 3.161
GSJ H202 H H 0.000 -7.851 -6.676 1.982
GSJ H201 H H 0.000 -6.627 -7.565 2.821
GSJ C11 C CH2 0.000 -9.963 -6.346 4.381
GSJ H111 H H 0.000 -9.696 -7.330 3.987
GSJ H112 H H 0.000 -10.858 -5.983 3.872
GSJ C22 C CH2 0.000 -10.232 -6.451 5.872
GSJ H221 H H 0.000 -9.324 -6.816 6.356
GSJ H222 H H 0.000 -11.037 -7.174 6.021
GSJ N4 N NH1 0.000 -10.608 -5.187 6.447
GSJ H4 H H 0.000 -10.222 -4.331 6.075
GSJ S2 S ST 0.000 -11.716 -5.129 7.768
GSJ O5 O OS 0.000 -12.961 -5.758 7.371
GSJ O6 O OS 0.000 -11.708 -3.799 8.349
GSJ C23 C CH3 0.000 -10.895 -6.213 8.913
GSJ H233 H H 0.000 -11.153 -7.231 8.721
GSJ H232 H H 0.000 -9.835 -6.118 8.831
GSJ H231 H H 0.000 -11.173 -5.983 9.917
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
GSJ CL1 n/a C1 START
GSJ C1 CL1 C2 .
GSJ C10 C1 H10 .
GSJ H10 C10 . .
GSJ C2 C1 C3 .
GSJ H2 C2 . .
GSJ C3 C2 C4 .
GSJ H3 C3 . .
GSJ C4 C3 C5 .
GSJ C9 C4 C8 .
GSJ C8 C9 C7 .
GSJ H8 C8 . .
GSJ C7 C8 H7 .
GSJ H7 C7 . .
GSJ C5 C4 C6 .
GSJ H5 C5 . .
GSJ C6 C5 S1 .
GSJ S1 C6 N1 .
GSJ O2 S1 . .
GSJ O1 S1 . .
GSJ N1 S1 C12 .
GSJ H1 N1 . .
GSJ C12 N1 C13 .
GSJ H12 C12 . .
GSJ C15 C12 O3 .
GSJ O3 C15 . .
GSJ C13 C12 C14 .
GSJ H131 C13 . .
GSJ H132 C13 . .
GSJ C14 C13 N2 .
GSJ H141 C14 . .
GSJ H142 C14 . .
GSJ N2 C14 C16 .
GSJ C16 N2 C18 .
GSJ H16 C16 . .
GSJ C17 C16 H171 .
GSJ H173 C17 . .
GSJ H172 C17 . .
GSJ H171 C17 . .
GSJ C18 C16 N3 .
GSJ O4 C18 . .
GSJ N3 C18 C11 .
GSJ C19 N3 C20 .
GSJ H19 C19 . .
GSJ C21 C19 H211 .
GSJ H213 C21 . .
GSJ H212 C21 . .
GSJ H211 C21 . .
GSJ C20 C19 H201 .
GSJ H203 C20 . .
GSJ H202 C20 . .
GSJ H201 C20 . .
GSJ C11 N3 C22 .
GSJ H111 C11 . .
GSJ H112 C11 . .
GSJ C22 C11 N4 .
GSJ H221 C22 . .
GSJ H222 C22 . .
GSJ N4 C22 S2 .
GSJ H4 N4 . .
GSJ S2 N4 C23 .
GSJ O5 S2 . .
GSJ O6 S2 . .
GSJ C23 S2 H231 .
GSJ H233 C23 . .
GSJ H232 C23 . .
GSJ H231 C23 . END
GSJ N2 C15 . ADD
GSJ C6 C7 . ADD
GSJ C9 C10 . 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
GSJ H231 C23 single 1.059 0.020
GSJ H232 C23 single 1.059 0.020
GSJ H233 C23 single 1.059 0.020
GSJ C23 S2 single 1.662 0.020
GSJ O5 S2 double 1.436 0.020
GSJ O6 S2 double 1.436 0.020
GSJ S2 N4 single 1.600 0.020
GSJ H4 N4 single 1.010 0.020
GSJ N4 C22 single 1.450 0.020
GSJ H221 C22 single 1.092 0.020
GSJ H222 C22 single 1.092 0.020
GSJ C22 C11 single 1.524 0.020
GSJ H111 C11 single 1.092 0.020
GSJ H112 C11 single 1.092 0.020
GSJ C11 N3 single 1.455 0.020
GSJ C19 N3 single 1.455 0.020
GSJ N3 C18 single 1.330 0.020
GSJ H19 C19 single 1.099 0.020
GSJ C20 C19 single 1.524 0.020
GSJ C21 C19 single 1.524 0.020
GSJ H201 C20 single 1.059 0.020
GSJ H202 C20 single 1.059 0.020
GSJ H203 C20 single 1.059 0.020
GSJ H211 C21 single 1.059 0.020
GSJ H212 C21 single 1.059 0.020
GSJ H213 C21 single 1.059 0.020
GSJ O4 C18 double 1.220 0.020
GSJ C18 C16 single 1.500 0.020
GSJ C17 C16 single 1.524 0.020
GSJ C16 N2 single 1.455 0.020
GSJ H16 C16 single 1.099 0.020
GSJ H171 C17 single 1.059 0.020
GSJ H172 C17 single 1.059 0.020
GSJ H173 C17 single 1.059 0.020
GSJ N2 C15 single 1.330 0.020
GSJ N2 C14 single 1.455 0.020
GSJ O3 C15 double 1.220 0.020
GSJ C15 C12 single 1.500 0.020
GSJ C13 C12 single 1.524 0.020
GSJ C12 N1 single 1.450 0.020
GSJ H12 C12 single 1.099 0.020
GSJ C14 C13 single 1.524 0.020
GSJ H131 C13 single 1.092 0.020
GSJ H132 C13 single 1.092 0.020
GSJ H141 C14 single 1.092 0.020
GSJ H142 C14 single 1.092 0.020
GSJ N1 S1 single 1.600 0.020
GSJ H1 N1 single 1.010 0.020
GSJ O2 S1 double 1.436 0.020
GSJ O1 S1 double 1.436 0.020
GSJ S1 C6 single 1.595 0.020
GSJ C6 C7 single 1.390 0.020
GSJ C6 C5 double 1.390 0.020
GSJ C7 C8 double 1.390 0.020
GSJ H7 C7 single 1.083 0.020
GSJ C8 C9 single 1.390 0.020
GSJ H8 C8 single 1.083 0.020
GSJ C9 C10 single 1.390 0.020
GSJ C9 C4 double 1.490 0.020
GSJ C10 C1 double 1.390 0.020
GSJ H10 C10 single 1.083 0.020
GSJ C5 C4 single 1.390 0.020
GSJ C4 C3 single 1.390 0.020
GSJ H5 C5 single 1.083 0.020
GSJ C3 C2 double 1.390 0.020
GSJ H3 C3 single 1.083 0.020
GSJ C2 C1 single 1.390 0.020
GSJ H2 C2 single 1.083 0.020
GSJ C1 CL1 single 1.795 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
GSJ CL1 C1 C10 120.000 3.000
GSJ CL1 C1 C2 120.000 3.000
GSJ C10 C1 C2 120.000 3.000
GSJ C1 C10 H10 120.000 3.000
GSJ C1 C10 C9 120.000 3.000
GSJ H10 C10 C9 120.000 3.000
GSJ C1 C2 H2 120.000 3.000
GSJ C1 C2 C3 120.000 3.000
GSJ H2 C2 C3 120.000 3.000
GSJ C2 C3 H3 120.000 3.000
GSJ C2 C3 C4 120.000 3.000
GSJ H3 C3 C4 120.000 3.000
GSJ C3 C4 C9 120.000 3.000
GSJ C3 C4 C5 120.000 3.000
GSJ C9 C4 C5 120.000 3.000
GSJ C4 C9 C8 120.000 3.000
GSJ C4 C9 C10 120.000 3.000
GSJ C8 C9 C10 120.000 3.000
GSJ C9 C8 H8 120.000 3.000
GSJ C9 C8 C7 120.000 3.000
GSJ H8 C8 C7 120.000 3.000
GSJ C8 C7 H7 120.000 3.000
GSJ C8 C7 C6 120.000 3.000
GSJ H7 C7 C6 120.000 3.000
GSJ C4 C5 H5 120.000 3.000
GSJ C4 C5 C6 120.000 3.000
GSJ H5 C5 C6 120.000 3.000
GSJ C5 C6 S1 120.000 3.000
GSJ C5 C6 C7 120.000 3.000
GSJ S1 C6 C7 120.000 3.000
GSJ C6 S1 O2 109.500 3.000
GSJ C6 S1 O1 109.500 3.000
GSJ C6 S1 N1 109.500 3.000
GSJ O2 S1 O1 109.500 3.000
GSJ O2 S1 N1 109.500 3.000
GSJ O1 S1 N1 109.500 3.000
GSJ S1 N1 H1 120.000 3.000
GSJ S1 N1 C12 120.000 3.000
GSJ H1 N1 C12 118.500 3.000
GSJ N1 C12 H12 108.550 3.000
GSJ N1 C12 C15 111.600 3.000
GSJ N1 C12 C13 110.000 3.000
GSJ H12 C12 C15 108.810 3.000
GSJ H12 C12 C13 108.340 3.000
GSJ C15 C12 C13 109.470 3.000
GSJ C12 C15 O3 120.500 3.000
GSJ C12 C15 N2 116.500 3.000
GSJ O3 C15 N2 123.000 3.000
GSJ C12 C13 H131 109.470 3.000
GSJ C12 C13 H132 109.470 3.000
GSJ C12 C13 C14 111.000 3.000
GSJ H131 C13 H132 107.900 3.000
GSJ H131 C13 C14 109.470 3.000
GSJ H132 C13 C14 109.470 3.000
GSJ C13 C14 H141 109.470 3.000
GSJ C13 C14 H142 109.470 3.000
GSJ C13 C14 N2 105.000 3.000
GSJ H141 C14 H142 107.900 3.000
GSJ H141 C14 N2 109.470 3.000
GSJ H142 C14 N2 109.470 3.000
GSJ C14 N2 C16 112.000 3.000
GSJ C14 N2 C15 127.000 3.000
GSJ C16 N2 C15 121.000 3.000
GSJ N2 C16 H16 109.470 3.000
GSJ N2 C16 C17 109.500 3.000
GSJ N2 C16 C18 111.600 3.000
GSJ H16 C16 C17 108.340 3.000
GSJ H16 C16 C18 108.810 3.000
GSJ C17 C16 C18 109.470 3.000
GSJ C16 C17 H173 109.470 3.000
GSJ C16 C17 H172 109.470 3.000
GSJ C16 C17 H171 109.470 3.000
GSJ H173 C17 H172 109.470 3.000
GSJ H173 C17 H171 109.470 3.000
GSJ H172 C17 H171 109.470 3.000
GSJ C16 C18 O4 120.500 3.000
GSJ C16 C18 N3 116.500 3.000
GSJ O4 C18 N3 123.000 3.000
GSJ C18 N3 C19 121.000 3.000
GSJ C18 N3 C11 127.000 3.000
GSJ C19 N3 C11 112.000 3.000
GSJ N3 C19 H19 109.470 3.000
GSJ N3 C19 C21 109.500 3.000
GSJ N3 C19 C20 109.500 3.000
GSJ H19 C19 C21 108.340 3.000
GSJ H19 C19 C20 108.340 3.000
GSJ C21 C19 C20 111.000 3.000
GSJ C19 C21 H213 109.470 3.000
GSJ C19 C21 H212 109.470 3.000
GSJ C19 C21 H211 109.470 3.000
GSJ H213 C21 H212 109.470 3.000
GSJ H213 C21 H211 109.470 3.000
GSJ H212 C21 H211 109.470 3.000
GSJ C19 C20 H203 109.470 3.000
GSJ C19 C20 H202 109.470 3.000
GSJ C19 C20 H201 109.470 3.000
GSJ H203 C20 H202 109.470 3.000
GSJ H203 C20 H201 109.470 3.000
GSJ H202 C20 H201 109.470 3.000
GSJ N3 C11 H111 109.470 3.000
GSJ N3 C11 H112 109.470 3.000
GSJ N3 C11 C22 105.000 3.000
GSJ H111 C11 H112 107.900 3.000
GSJ H111 C11 C22 109.470 3.000
GSJ H112 C11 C22 109.470 3.000
GSJ C11 C22 H221 109.470 3.000
GSJ C11 C22 H222 109.470 3.000
GSJ C11 C22 N4 112.000 3.000
GSJ H221 C22 H222 107.900 3.000
GSJ H221 C22 N4 109.470 3.000
GSJ H222 C22 N4 109.470 3.000
GSJ C22 N4 H4 118.500 3.000
GSJ C22 N4 S2 120.000 3.000
GSJ H4 N4 S2 120.000 3.000
GSJ N4 S2 O5 109.500 3.000
GSJ N4 S2 O6 109.500 3.000
GSJ N4 S2 C23 109.500 3.000
GSJ O5 S2 O6 109.500 3.000
GSJ O5 S2 C23 109.500 3.000
GSJ O6 S2 C23 109.500 3.000
GSJ S2 C23 H233 109.500 3.000
GSJ S2 C23 H232 109.500 3.000
GSJ S2 C23 H231 109.500 3.000
GSJ H233 C23 H232 109.470 3.000
GSJ H233 C23 H231 109.470 3.000
GSJ H232 C23 H231 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
GSJ CONST_1 CL1 C1 C10 C9 180.000 0.000 0
GSJ CONST_2 CL1 C1 C2 C3 180.000 0.000 0
GSJ CONST_3 C1 C2 C3 C4 0.000 0.000 0
GSJ CONST_4 C2 C3 C4 C5 180.000 0.000 0
GSJ CONST_5 C3 C4 C9 C8 180.000 0.000 0
GSJ CONST_6 C4 C9 C10 C1 0.000 0.000 0
GSJ CONST_7 C4 C9 C8 C7 0.000 0.000 0
GSJ CONST_8 C9 C8 C7 C6 0.000 0.000 0
GSJ CONST_9 C3 C4 C5 C6 180.000 0.000 0
GSJ CONST_10 C4 C5 C6 S1 180.000 0.000 0
GSJ CONST_11 C5 C6 C7 C8 0.000 0.000 0
GSJ var_1 C5 C6 S1 N1 -90.056 20.000 1
GSJ var_2 C6 S1 N1 C12 59.962 20.000 1
GSJ var_3 S1 N1 C12 C13 125.494 20.000 3
GSJ var_4 N1 C12 C15 O3 30.000 20.000 3
GSJ var_5 N1 C12 C13 C14 150.000 20.000 3
GSJ var_6 C12 C13 C14 N2 -30.000 20.000 3
GSJ var_7 C13 C14 N2 C16 180.000 20.000 1
GSJ CONST_12 C14 N2 C15 C12 0.000 0.000 0
GSJ var_8 C14 N2 C16 C18 67.761 20.000 3
GSJ var_9 N2 C16 C17 H171 179.970 20.000 3
GSJ var_10 N2 C16 C18 N3 146.869 20.000 3
GSJ CONST_13 C16 C18 N3 C11 180.000 0.000 0
GSJ var_11 C18 N3 C19 C20 -119.070 20.000 3
GSJ var_12 N3 C19 C21 H211 -58.977 20.000 3
GSJ var_13 N3 C19 C20 H201 179.071 20.000 3
GSJ var_14 C18 N3 C11 C22 -89.981 20.000 1
GSJ var_15 N3 C11 C22 N4 60.833 20.000 3
GSJ var_16 C11 C22 N4 S2 147.300 20.000 3
GSJ var_17 C22 N4 S2 C23 54.972 20.000 1
GSJ var_18 N4 S2 C23 H231 154.809 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
GSJ chir_01 S2 C23 O5 O6 negativ
GSJ chir_02 C19 N3 C20 C21 positiv
GSJ chir_03 C16 C18 C17 N2 positiv
GSJ chir_04 C12 C15 C13 N1 positiv
GSJ chir_05 S1 N1 O2 O1 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
GSJ plan-1 N4 0.020
GSJ plan-1 S2 0.020
GSJ plan-1 C22 0.020
GSJ plan-1 H4 0.020
GSJ plan-2 N3 0.020
GSJ plan-2 C11 0.020
GSJ plan-2 C19 0.020
GSJ plan-2 C18 0.020
GSJ plan-3 C18 0.020
GSJ plan-3 N3 0.020
GSJ plan-3 O4 0.020
GSJ plan-3 C16 0.020
GSJ plan-4 N2 0.020
GSJ plan-4 C16 0.020
GSJ plan-4 C15 0.020
GSJ plan-4 C14 0.020
GSJ plan-5 C15 0.020
GSJ plan-5 N2 0.020
GSJ plan-5 O3 0.020
GSJ plan-5 C12 0.020
GSJ plan-6 N1 0.020
GSJ plan-6 C12 0.020
GSJ plan-6 S1 0.020
GSJ plan-6 H1 0.020
GSJ plan-7 C6 0.020
GSJ plan-7 S1 0.020
GSJ plan-7 C7 0.020
GSJ plan-7 C5 0.020
GSJ plan-7 C8 0.020
GSJ plan-7 H7 0.020
GSJ plan-7 C9 0.020
GSJ plan-7 H8 0.020
GSJ plan-7 C10 0.020
GSJ plan-7 C4 0.020
GSJ plan-7 C3 0.020
GSJ plan-7 C2 0.020
GSJ plan-7 C1 0.020
GSJ plan-7 H10 0.020
GSJ plan-7 H5 0.020
GSJ plan-7 H3 0.020
GSJ plan-7 H2 0.020
GSJ plan-7 CL1 0.020
# ------------------------------------------------------
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