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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
JZG JZG '"3-{1-[3-(biphenyl-4-ylamino)-3-oxop' non-polymer 68 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JZG
#
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
JZG O4 O O 0.000 0.000 0.000 0.000
JZG C21 C C 0.000 -0.604 -0.721 0.766
JZG N5 N NH1 0.000 0.015 -1.214 1.857
JZG HN5 H H 0.000 -0.508 -1.748 2.536
JZG C22 C CR6 0.000 1.380 -0.986 2.049
JZG C27 C CR16 0.000 2.232 -0.915 0.953
JZG H27 H H 0.000 1.838 -1.040 -0.048
JZG C26 C CR16 0.000 3.579 -0.685 1.139
JZG H26 H H 0.000 4.241 -0.622 0.284
JZG C25 C CR6 0.000 4.088 -0.535 2.428
JZG C28 C CR6 0.000 5.537 -0.292 2.632
JZG C33 C CR16 0.000 6.047 -0.137 3.919
JZG H33 H H 0.000 5.385 -0.189 4.774
JZG C32 C CR16 0.000 7.397 0.083 4.102
JZG H32 H H 0.000 7.795 0.196 5.103
JZG C31 C CR16 0.000 8.242 0.160 3.010
JZG H31 H H 0.000 9.300 0.337 3.159
JZG C30 C CR16 0.000 7.741 0.011 1.730
JZG H30 H H 0.000 8.408 0.072 0.879
JZG C29 C CR16 0.000 6.394 -0.215 1.535
JZG H29 H H 0.000 6.003 -0.331 0.532
JZG C24 C CR16 0.000 3.232 -0.613 3.526
JZG H24 H H 0.000 3.626 -0.497 4.529
JZG C23 C CR16 0.000 1.886 -0.837 3.335
JZG H23 H H 0.000 1.221 -0.898 4.188
JZG C20 C CH2 0.000 -2.047 -1.065 0.497
JZG H20 H H 0.000 -2.664 -0.721 1.330
JZG H20A H H 0.000 -2.149 -2.147 0.394
JZG C19 C CH2 0.000 -2.503 -0.382 -0.793
JZG H19 H H 0.000 -1.885 -0.727 -1.625
JZG H19A H H 0.000 -2.399 0.700 -0.688
JZG N4 N NR5 0.000 -3.905 -0.716 -1.054
JZG N3 N NRD5 0.000 -4.391 -1.904 -1.138
JZG C18 C CR15 0.000 -4.908 0.172 -1.246
JZG H18 H H 0.000 -4.832 1.253 -1.237
JZG C17 C CR5 0.000 -6.035 -0.571 -1.453
JZG N2 N NRD5 0.000 -5.654 -1.859 -1.375
JZG C8 C CR5 0.000 -7.402 -0.061 -1.712
JZG C6 C CR56 0.000 -7.813 1.350 -1.796
JZG C5 C CR16 0.000 -7.131 2.554 -1.668
JZG H5 H H 0.000 -6.068 2.558 -1.460
JZG C4 C CR6 0.000 -7.822 3.756 -1.808
JZG C7 C C 0.000 -7.107 5.036 -1.681
JZG O3 O OC -0.500 -5.878 5.046 -1.446
JZG O2 O OC -0.500 -7.728 6.115 -1.809
JZG C3 C CR6 0.000 -9.204 3.744 -2.073
JZG C2 C CR16 0.000 -9.880 2.547 -2.196
JZG H2 H H 0.000 -10.944 2.546 -2.400
JZG O1 O OH1 0.000 -9.875 4.915 -2.211
JZG HO1 H H 0.000 -10.206 5.199 -1.348
JZG C1 C CR56 0.000 -9.199 1.342 -2.056
JZG C9 C CR5 0.000 -8.528 -0.809 -1.912
JZG N1 N NR5 0.000 -9.602 0.028 -2.125
JZG C10 C CH3 0.000 -10.974 -0.415 -2.385
JZG H10B H H 0.000 -11.138 -1.341 -1.901
JZG H10A H H 0.000 -11.650 0.308 -2.012
JZG H10 H H 0.000 -11.112 -0.528 -3.427
JZG C11 C CR6 0.000 -8.584 -2.284 -1.913
JZG C16 C CR16 0.000 -7.614 -3.022 -2.596
JZG H16 H H 0.000 -6.821 -2.514 -3.130
JZG C15 C CR16 0.000 -7.669 -4.400 -2.587
JZG H15 H H 0.000 -6.912 -4.974 -3.108
JZG C14 C CR16 0.000 -8.689 -5.051 -1.915
JZG H14 H H 0.000 -8.729 -6.134 -1.915
JZG C13 C CR16 0.000 -9.656 -4.326 -1.242
JZG H13 H H 0.000 -10.451 -4.842 -0.718
JZG C12 C CR16 0.000 -9.610 -2.947 -1.236
JZG H12 H H 0.000 -10.366 -2.380 -0.708
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
JZG O4 n/a C21 START
JZG C21 O4 C20 .
JZG N5 C21 C22 .
JZG HN5 N5 . .
JZG C22 N5 C27 .
JZG C27 C22 C26 .
JZG H27 C27 . .
JZG C26 C27 C25 .
JZG H26 C26 . .
JZG C25 C26 C24 .
JZG C28 C25 C33 .
JZG C33 C28 C32 .
JZG H33 C33 . .
JZG C32 C33 C31 .
JZG H32 C32 . .
JZG C31 C32 C30 .
JZG H31 C31 . .
JZG C30 C31 C29 .
JZG H30 C30 . .
JZG C29 C30 H29 .
JZG H29 C29 . .
JZG C24 C25 C23 .
JZG H24 C24 . .
JZG C23 C24 H23 .
JZG H23 C23 . .
JZG C20 C21 C19 .
JZG H20 C20 . .
JZG H20A C20 . .
JZG C19 C20 N4 .
JZG H19 C19 . .
JZG H19A C19 . .
JZG N4 C19 C18 .
JZG N3 N4 . .
JZG C18 N4 C17 .
JZG H18 C18 . .
JZG C17 C18 C8 .
JZG N2 C17 . .
JZG C8 C17 C9 .
JZG C6 C8 C1 .
JZG C5 C6 C4 .
JZG H5 C5 . .
JZG C4 C5 C3 .
JZG C7 C4 O2 .
JZG O3 C7 . .
JZG O2 C7 . .
JZG C3 C4 O1 .
JZG C2 C3 H2 .
JZG H2 C2 . .
JZG O1 C3 HO1 .
JZG HO1 O1 . .
JZG C1 C6 . .
JZG C9 C8 C11 .
JZG N1 C9 C10 .
JZG C10 N1 H10 .
JZG H10B C10 . .
JZG H10A C10 . .
JZG H10 C10 . .
JZG C11 C9 C16 .
JZG C16 C11 C15 .
JZG H16 C16 . .
JZG C15 C16 C14 .
JZG H15 C15 . .
JZG C14 C15 C13 .
JZG H14 C14 . .
JZG C13 C14 C12 .
JZG H13 C13 . .
JZG C12 C13 H12 .
JZG H12 C12 . END
JZG C1 N1 . ADD
JZG C1 C2 . ADD
JZG N2 N3 . ADD
JZG C11 C12 . ADD
JZG C22 C23 . ADD
JZG C28 C29 . 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
JZG C1 N1 single 1.337 0.020
JZG C1 C2 single 1.390 0.020
JZG C1 C6 double 1.490 0.020
JZG N1 C9 single 1.337 0.020
JZG C10 N1 single 1.485 0.020
JZG O1 C3 single 1.362 0.020
JZG HO1 O1 single 0.967 0.020
JZG C2 C3 double 1.390 0.020
JZG H2 C2 single 1.083 0.020
JZG N2 N3 double 1.404 0.020
JZG N2 C17 single 1.350 0.020
JZG O2 C7 deloc 1.250 0.020
JZG C3 C4 single 1.487 0.020
JZG N3 N4 single 1.402 0.020
JZG O3 C7 deloc 1.250 0.020
JZG C4 C5 double 1.390 0.020
JZG C7 C4 single 1.500 0.020
JZG C18 N4 single 1.337 0.020
JZG N4 C19 single 1.462 0.020
JZG C21 O4 double 1.220 0.020
JZG C5 C6 single 1.390 0.020
JZG H5 C5 single 1.083 0.020
JZG N5 C21 single 1.330 0.020
JZG C22 N5 single 1.350 0.020
JZG HN5 N5 single 1.010 0.020
JZG C6 C8 single 1.490 0.020
JZG C9 C8 double 1.490 0.020
JZG C8 C17 single 1.490 0.020
JZG C11 C9 single 1.490 0.020
JZG H10 C10 single 1.059 0.020
JZG H10A C10 single 1.059 0.020
JZG H10B C10 single 1.059 0.020
JZG C11 C12 double 1.390 0.020
JZG C16 C11 single 1.390 0.020
JZG C12 C13 single 1.390 0.020
JZG H12 C12 single 1.083 0.020
JZG C13 C14 double 1.390 0.020
JZG H13 C13 single 1.083 0.020
JZG C14 C15 single 1.390 0.020
JZG H14 C14 single 1.083 0.020
JZG C15 C16 double 1.390 0.020
JZG H15 C15 single 1.083 0.020
JZG H16 C16 single 1.083 0.020
JZG C17 C18 double 1.387 0.020
JZG H18 C18 single 1.083 0.020
JZG C19 C20 single 1.524 0.020
JZG H19 C19 single 1.092 0.020
JZG H19A C19 single 1.092 0.020
JZG C20 C21 single 1.510 0.020
JZG H20 C20 single 1.092 0.020
JZG H20A C20 single 1.092 0.020
JZG C22 C23 double 1.390 0.020
JZG C27 C22 single 1.390 0.020
JZG C23 C24 single 1.390 0.020
JZG H23 C23 single 1.083 0.020
JZG C24 C25 double 1.390 0.020
JZG H24 C24 single 1.083 0.020
JZG C25 C26 single 1.390 0.020
JZG C28 C25 single 1.487 0.020
JZG C26 C27 double 1.390 0.020
JZG H26 C26 single 1.083 0.020
JZG H27 C27 single 1.083 0.020
JZG C28 C29 double 1.390 0.020
JZG C33 C28 single 1.390 0.020
JZG C29 C30 single 1.390 0.020
JZG H29 C29 single 1.083 0.020
JZG C30 C31 double 1.390 0.020
JZG H30 C30 single 1.083 0.020
JZG C31 C32 single 1.390 0.020
JZG H31 C31 single 1.083 0.020
JZG C32 C33 double 1.390 0.020
JZG H32 C32 single 1.083 0.020
JZG H33 C33 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
JZG O4 C21 N5 123.000 3.000
JZG O4 C21 C20 120.500 3.000
JZG N5 C21 C20 116.500 3.000
JZG C21 N5 HN5 120.000 3.000
JZG C21 N5 C22 120.000 3.000
JZG HN5 N5 C22 120.000 3.000
JZG N5 C22 C27 120.000 3.000
JZG N5 C22 C23 120.000 3.000
JZG C27 C22 C23 120.000 3.000
JZG C22 C27 H27 120.000 3.000
JZG C22 C27 C26 120.000 3.000
JZG H27 C27 C26 120.000 3.000
JZG C27 C26 H26 120.000 3.000
JZG C27 C26 C25 120.000 3.000
JZG H26 C26 C25 120.000 3.000
JZG C26 C25 C28 120.000 3.000
JZG C26 C25 C24 120.000 3.000
JZG C28 C25 C24 120.000 3.000
JZG C25 C28 C33 120.000 3.000
JZG C25 C28 C29 120.000 3.000
JZG C33 C28 C29 120.000 3.000
JZG C28 C33 H33 120.000 3.000
JZG C28 C33 C32 120.000 3.000
JZG H33 C33 C32 120.000 3.000
JZG C33 C32 H32 120.000 3.000
JZG C33 C32 C31 120.000 3.000
JZG H32 C32 C31 120.000 3.000
JZG C32 C31 H31 120.000 3.000
JZG C32 C31 C30 120.000 3.000
JZG H31 C31 C30 120.000 3.000
JZG C31 C30 H30 120.000 3.000
JZG C31 C30 C29 120.000 3.000
JZG H30 C30 C29 120.000 3.000
JZG C30 C29 H29 120.000 3.000
JZG C30 C29 C28 120.000 3.000
JZG H29 C29 C28 120.000 3.000
JZG C25 C24 H24 120.000 3.000
JZG C25 C24 C23 120.000 3.000
JZG H24 C24 C23 120.000 3.000
JZG C24 C23 H23 120.000 3.000
JZG C24 C23 C22 120.000 3.000
JZG H23 C23 C22 120.000 3.000
JZG C21 C20 H20 109.470 3.000
JZG C21 C20 H20A 109.470 3.000
JZG C21 C20 C19 109.470 3.000
JZG H20 C20 H20A 107.900 3.000
JZG H20 C20 C19 109.470 3.000
JZG H20A C20 C19 109.470 3.000
JZG C20 C19 H19 109.470 3.000
JZG C20 C19 H19A 109.470 3.000
JZG C20 C19 N4 109.500 3.000
JZG H19 C19 H19A 107.900 3.000
JZG H19 C19 N4 109.500 3.000
JZG H19A C19 N4 109.500 3.000
JZG C19 N4 N3 108.000 3.000
JZG C19 N4 C18 126.000 3.000
JZG N3 N4 C18 108.000 3.000
JZG N4 N3 N2 108.000 3.000
JZG N4 C18 H18 126.000 3.000
JZG N4 C18 C17 108.000 3.000
JZG H18 C18 C17 126.000 3.000
JZG C18 C17 N2 108.000 3.000
JZG C18 C17 C8 108.000 3.000
JZG N2 C17 C8 108.000 3.000
JZG C17 N2 N3 108.000 3.000
JZG C17 C8 C6 108.000 3.000
JZG C17 C8 C9 108.000 3.000
JZG C6 C8 C9 108.000 3.000
JZG C8 C6 C5 126.000 3.000
JZG C8 C6 C1 108.000 3.000
JZG C5 C6 C1 120.000 3.000
JZG C6 C5 H5 120.000 3.000
JZG C6 C5 C4 120.000 3.000
JZG H5 C5 C4 120.000 3.000
JZG C5 C4 C7 120.000 3.000
JZG C5 C4 C3 120.000 3.000
JZG C7 C4 C3 120.000 3.000
JZG C4 C7 O3 120.000 3.000
JZG C4 C7 O2 120.000 3.000
JZG O3 C7 O2 123.000 3.000
JZG C4 C3 C2 120.000 3.000
JZG C4 C3 O1 120.000 3.000
JZG C2 C3 O1 120.000 3.000
JZG C3 C2 H2 120.000 3.000
JZG C3 C2 C1 120.000 3.000
JZG H2 C2 C1 120.000 3.000
JZG C3 O1 HO1 109.470 3.000
JZG C6 C1 N1 108.000 3.000
JZG C6 C1 C2 120.000 3.000
JZG N1 C1 C2 132.000 3.000
JZG C8 C9 N1 108.000 3.000
JZG C8 C9 C11 126.000 3.000
JZG N1 C9 C11 126.000 3.000
JZG C9 N1 C10 126.000 3.000
JZG C9 N1 C1 108.000 3.000
JZG C10 N1 C1 126.000 3.000
JZG N1 C10 H10B 109.470 3.000
JZG N1 C10 H10A 109.470 3.000
JZG N1 C10 H10 109.470 3.000
JZG H10B C10 H10A 109.470 3.000
JZG H10B C10 H10 109.470 3.000
JZG H10A C10 H10 109.470 3.000
JZG C9 C11 C16 120.000 3.000
JZG C9 C11 C12 120.000 3.000
JZG C16 C11 C12 120.000 3.000
JZG C11 C16 H16 120.000 3.000
JZG C11 C16 C15 120.000 3.000
JZG H16 C16 C15 120.000 3.000
JZG C16 C15 H15 120.000 3.000
JZG C16 C15 C14 120.000 3.000
JZG H15 C15 C14 120.000 3.000
JZG C15 C14 H14 120.000 3.000
JZG C15 C14 C13 120.000 3.000
JZG H14 C14 C13 120.000 3.000
JZG C14 C13 H13 120.000 3.000
JZG C14 C13 C12 120.000 3.000
JZG H13 C13 C12 120.000 3.000
JZG C13 C12 H12 120.000 3.000
JZG C13 C12 C11 120.000 3.000
JZG H12 C12 C11 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
JZG CONST_1 O4 C21 N5 C22 0.000 0.000 0
JZG var_1 C21 N5 C22 C27 -33.595 20.000 1
JZG CONST_2 N5 C22 C23 C24 180.000 0.000 0
JZG CONST_3 N5 C22 C27 C26 180.000 0.000 0
JZG CONST_4 C22 C27 C26 C25 0.000 0.000 0
JZG CONST_5 C27 C26 C25 C24 0.000 0.000 0
JZG CONST_6 C26 C25 C28 C33 180.000 0.000 0
JZG CONST_7 C25 C28 C29 C30 180.000 0.000 0
JZG CONST_8 C25 C28 C33 C32 180.000 0.000 0
JZG CONST_9 C28 C33 C32 C31 0.000 0.000 0
JZG CONST_10 C33 C32 C31 C30 0.000 0.000 0
JZG CONST_11 C32 C31 C30 C29 0.000 0.000 0
JZG CONST_12 C31 C30 C29 C28 0.000 0.000 0
JZG CONST_13 C26 C25 C24 C23 0.000 0.000 0
JZG CONST_14 C25 C24 C23 C22 0.000 0.000 0
JZG var_2 O4 C21 C20 C19 0.023 20.000 3
JZG var_3 C21 C20 C19 N4 -179.991 20.000 3
JZG var_4 C20 C19 N4 C18 124.984 20.000 1
JZG CONST_15 C19 N4 N3 N2 180.000 0.000 0
JZG CONST_16 C19 N4 C18 C17 180.000 0.000 0
JZG CONST_17 N4 C18 C17 C8 180.000 0.000 0
JZG CONST_18 C18 C17 N2 N3 0.000 0.000 0
JZG CONST_19 C17 N2 N3 N4 0.000 0.000 0
JZG CONST_20 C18 C17 C8 C9 180.000 0.000 0
JZG CONST_21 C17 C8 C6 C1 180.000 0.000 0
JZG CONST_22 C8 C6 C5 C4 180.000 0.000 0
JZG CONST_23 C6 C5 C4 C3 0.000 0.000 0
JZG var_5 C5 C4 C7 O2 179.916 20.000 1
JZG CONST_24 C5 C4 C3 O1 180.000 0.000 0
JZG CONST_25 C4 C3 C2 C1 0.000 0.000 0
JZG var_6 C4 C3 O1 HO1 -89.989 20.000 1
JZG CONST_26 C8 C6 C1 N1 0.000 0.000 0
JZG CONST_27 C6 C1 N1 C9 0.000 0.000 0
JZG CONST_28 C6 C1 C2 C3 0.000 0.000 0
JZG CONST_29 C17 C8 C9 C11 0.000 0.000 0
JZG CONST_30 C8 C9 N1 C10 180.000 0.000 0
JZG var_7 C9 N1 C10 H10 -90.002 20.000 1
JZG var_8 C8 C9 C11 C16 -44.687 20.000 1
JZG CONST_31 C9 C11 C12 C13 180.000 0.000 0
JZG CONST_32 C9 C11 C16 C15 180.000 0.000 0
JZG CONST_33 C11 C16 C15 C14 0.000 0.000 0
JZG CONST_34 C16 C15 C14 C13 0.000 0.000 0
JZG CONST_35 C15 C14 C13 C12 0.000 0.000 0
JZG CONST_36 C14 C13 C12 C11 0.000 0.000 0
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
JZG plan-1 C1 0.020
JZG plan-1 N1 0.020
JZG plan-1 C2 0.020
JZG plan-1 C6 0.020
JZG plan-1 C3 0.020
JZG plan-1 C4 0.020
JZG plan-1 C5 0.020
JZG plan-1 C9 0.020
JZG plan-1 C10 0.020
JZG plan-1 C8 0.020
JZG plan-1 H2 0.020
JZG plan-1 O1 0.020
JZG plan-1 C7 0.020
JZG plan-1 H5 0.020
JZG plan-1 C17 0.020
JZG plan-1 C11 0.020
JZG plan-2 N2 0.020
JZG plan-2 N3 0.020
JZG plan-2 C17 0.020
JZG plan-2 N4 0.020
JZG plan-2 C18 0.020
JZG plan-2 C19 0.020
JZG plan-2 C8 0.020
JZG plan-2 H18 0.020
JZG plan-3 N5 0.020
JZG plan-3 C21 0.020
JZG plan-3 C22 0.020
JZG plan-3 HN5 0.020
JZG plan-4 C7 0.020
JZG plan-4 O2 0.020
JZG plan-4 O3 0.020
JZG plan-4 C4 0.020
JZG plan-5 C11 0.020
JZG plan-5 C9 0.020
JZG plan-5 C12 0.020
JZG plan-5 C16 0.020
JZG plan-5 C13 0.020
JZG plan-5 C14 0.020
JZG plan-5 C15 0.020
JZG plan-5 H12 0.020
JZG plan-5 H13 0.020
JZG plan-5 H14 0.020
JZG plan-5 H15 0.020
JZG plan-5 H16 0.020
JZG plan-6 C21 0.020
JZG plan-6 O4 0.020
JZG plan-6 N5 0.020
JZG plan-6 C20 0.020
JZG plan-6 HN5 0.020
JZG plan-7 C22 0.020
JZG plan-7 N5 0.020
JZG plan-7 C23 0.020
JZG plan-7 C27 0.020
JZG plan-7 C24 0.020
JZG plan-7 C25 0.020
JZG plan-7 C26 0.020
JZG plan-7 H23 0.020
JZG plan-7 H24 0.020
JZG plan-7 C28 0.020
JZG plan-7 H26 0.020
JZG plan-7 H27 0.020
JZG plan-7 HN5 0.020
JZG plan-8 C28 0.020
JZG plan-8 C25 0.020
JZG plan-8 C29 0.020
JZG plan-8 C33 0.020
JZG plan-8 C30 0.020
JZG plan-8 C31 0.020
JZG plan-8 C32 0.020
JZG plan-8 H29 0.020
JZG plan-8 H30 0.020
JZG plan-8 H31 0.020
JZG plan-8 H32 0.020
JZG plan-8 H33 0.020
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