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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
2JZ 2JZ 'N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(' non-polymer 64 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2JZ
#
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
2JZ F38 F F 0.000 0.000 0.000 0.000
2JZ C24 C CR6 0.000 0.163 -0.593 -1.202
2JZ C7 C CR16 0.000 1.258 -1.410 -1.430
2JZ H7 H H 0.000 1.984 -1.575 -0.644
2JZ C21 C CR6 0.000 -0.765 -0.385 -2.209
2JZ C6 C CR16 0.000 -0.598 -0.994 -3.439
2JZ H6 H H 0.000 -1.323 -0.832 -4.226
2JZ C3 C CR16 0.000 0.496 -1.808 -3.665
2JZ H3 H H 0.000 0.627 -2.284 -4.629
2JZ C4 C CR16 0.000 1.423 -2.016 -2.661
2JZ H4 H H 0.000 2.280 -2.654 -2.839
2JZ C16 C CH2 0.000 -1.957 0.503 -1.963
2JZ H16 H H 0.000 -2.367 0.835 -2.920
2JZ H16A H H 0.000 -1.647 1.373 -1.380
2JZ C17 C CH2 0.000 -3.024 -0.277 -1.192
2JZ H17 H H 0.000 -2.612 -0.608 -0.236
2JZ H17A H H 0.000 -3.330 -1.147 -1.776
2JZ N33 N NH1 0.000 -4.183 0.587 -0.954
2JZ HN33 H H 0.000 -4.180 1.540 -1.289
2JZ C26 C CR6 0.000 -5.279 0.098 -0.271
2JZ N31 N NRD6 0.000 -5.285 -1.158 0.164
2JZ C28 C CR6 0.000 -6.343 -1.630 0.817
2JZ N35 N NH1 0.000 -6.350 -2.935 1.269
2JZ HN35 H H 0.000 -5.510 -3.494 1.212
2JZ C20 C CR6 0.000 -7.520 -3.484 1.805
2JZ C15 C CR16 0.000 -7.847 -4.809 1.547
2JZ H15 H H 0.000 -7.198 -5.418 0.931
2JZ C25 C CR6 0.000 -9.006 -5.350 2.079
2JZ O37 O O2 0.000 -9.328 -6.647 1.828
2JZ C2 C CH3 0.000 -8.428 -7.393 1.007
2JZ H2B H H 0.000 -8.348 -6.931 0.058
2JZ H2A H H 0.000 -7.473 -7.423 1.466
2JZ H2 H H 0.000 -8.792 -8.381 0.890
2JZ C23 C CR6 0.000 -9.840 -4.566 2.871
2JZ O36 O O2 0.000 -10.978 -5.097 3.395
2JZ C1 C CH3 0.000 -11.787 -4.234 4.198
2JZ H1B H H 0.000 -12.100 -3.403 3.620
2JZ H1A H H 0.000 -12.636 -4.764 4.542
2JZ H1 H H 0.000 -11.224 -3.893 5.028
2JZ C12 C CR16 0.000 -9.510 -3.244 3.126
2JZ H12 H H 0.000 -10.160 -2.634 3.741
2JZ C10 C CR16 0.000 -8.354 -2.704 2.595
2JZ H10 H H 0.000 -8.098 -1.671 2.796
2JZ N32 N NRD6 0.000 -7.394 -0.846 1.033
2JZ C27 C CR6 0.000 -7.388 0.410 0.598
2JZ N30 N NRD6 0.000 -6.330 0.882 -0.055
2JZ N34 N NH1 0.000 -8.481 1.225 0.824
2JZ HN34 H H 0.000 -9.332 0.835 1.204
2JZ C19 C CR6 0.000 -8.409 2.589 0.525
2JZ C9 C CR16 0.000 -7.764 3.011 -0.642
2JZ H9 H H 0.000 -7.325 2.275 -1.305
2JZ C11 C CR16 0.000 -7.680 4.331 -0.957
2JZ H11 H H 0.000 -7.178 4.640 -1.866
2JZ C14 C CR16 0.000 -8.974 3.506 1.386
2JZ H14 H H 0.000 -9.471 3.173 2.288
2JZ C18 C CR66 0.000 -8.898 4.873 1.082
2JZ C8 C CR16 0.000 -9.462 5.844 1.932
2JZ H8 H H 0.000 -9.969 5.557 2.845
2JZ C22 C CR66 0.000 -8.244 5.295 -0.104
2JZ N29 N NRD6 0.000 -8.172 6.598 -0.395
2JZ C13 C CR16 0.000 -8.696 7.503 0.396
2JZ H13 H H 0.000 -8.616 8.549 0.125
2JZ C5 C CR16 0.000 -9.352 7.157 1.574
2JZ H5 H H 0.000 -9.775 7.928 2.206
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
2JZ F38 n/a C24 START
2JZ C24 F38 C21 .
2JZ C7 C24 H7 .
2JZ H7 C7 . .
2JZ C21 C24 C16 .
2JZ C6 C21 C3 .
2JZ H6 C6 . .
2JZ C3 C6 C4 .
2JZ H3 C3 . .
2JZ C4 C3 H4 .
2JZ H4 C4 . .
2JZ C16 C21 C17 .
2JZ H16 C16 . .
2JZ H16A C16 . .
2JZ C17 C16 N33 .
2JZ H17 C17 . .
2JZ H17A C17 . .
2JZ N33 C17 C26 .
2JZ HN33 N33 . .
2JZ C26 N33 N31 .
2JZ N31 C26 C28 .
2JZ C28 N31 N32 .
2JZ N35 C28 C20 .
2JZ HN35 N35 . .
2JZ C20 N35 C15 .
2JZ C15 C20 C25 .
2JZ H15 C15 . .
2JZ C25 C15 C23 .
2JZ O37 C25 C2 .
2JZ C2 O37 H2 .
2JZ H2B C2 . .
2JZ H2A C2 . .
2JZ H2 C2 . .
2JZ C23 C25 C12 .
2JZ O36 C23 C1 .
2JZ C1 O36 H1 .
2JZ H1B C1 . .
2JZ H1A C1 . .
2JZ H1 C1 . .
2JZ C12 C23 C10 .
2JZ H12 C12 . .
2JZ C10 C12 H10 .
2JZ H10 C10 . .
2JZ N32 C28 C27 .
2JZ C27 N32 N34 .
2JZ N30 C27 . .
2JZ N34 C27 C19 .
2JZ HN34 N34 . .
2JZ C19 N34 C14 .
2JZ C9 C19 C11 .
2JZ H9 C9 . .
2JZ C11 C9 H11 .
2JZ H11 C11 . .
2JZ C14 C19 C18 .
2JZ H14 C14 . .
2JZ C18 C14 C22 .
2JZ C8 C18 H8 .
2JZ H8 C8 . .
2JZ C22 C18 N29 .
2JZ N29 C22 C13 .
2JZ C13 N29 C5 .
2JZ H13 C13 . .
2JZ C5 C13 H5 .
2JZ H5 C5 . END
2JZ C4 C7 . ADD
2JZ C5 C8 . ADD
2JZ C10 C20 . ADD
2JZ C22 C11 . ADD
2JZ C26 N30 . 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
2JZ C4 C7 double 1.390 0.020
2JZ C4 C3 single 1.390 0.020
2JZ C5 C8 double 1.390 0.020
2JZ C5 C13 single 1.390 0.020
2JZ C6 C21 single 1.390 0.020
2JZ C3 C6 double 1.390 0.020
2JZ C7 C24 single 1.390 0.020
2JZ C8 C18 single 1.390 0.020
2JZ C10 C20 double 1.390 0.020
2JZ C10 C12 single 1.390 0.020
2JZ C13 N29 double 1.337 0.020
2JZ C15 C20 single 1.390 0.020
2JZ C25 C15 double 1.390 0.020
2JZ C17 C16 single 1.524 0.020
2JZ N33 C17 single 1.450 0.020
2JZ C20 N35 single 1.350 0.020
2JZ C21 C24 double 1.487 0.020
2JZ C16 C21 single 1.511 0.020
2JZ C22 C11 double 1.390 0.020
2JZ C22 C18 single 1.490 0.020
2JZ N29 C22 single 1.350 0.020
2JZ C24 F38 single 1.345 0.020
2JZ C26 N30 double 1.350 0.020
2JZ N31 C26 single 1.350 0.020
2JZ C26 N33 single 1.350 0.020
2JZ C28 N31 double 1.350 0.020
2JZ N32 C28 single 1.350 0.020
2JZ N35 C28 single 1.350 0.020
2JZ C1 O36 single 1.426 0.020
2JZ C2 O37 single 1.426 0.020
2JZ C11 C9 single 1.390 0.020
2JZ C9 C19 double 1.390 0.020
2JZ C12 C23 double 1.390 0.020
2JZ C18 C14 double 1.390 0.020
2JZ C14 C19 single 1.390 0.020
2JZ C19 N34 single 1.350 0.020
2JZ C23 C25 single 1.487 0.020
2JZ O36 C23 single 1.370 0.020
2JZ O37 C25 single 1.370 0.020
2JZ N30 C27 single 1.350 0.020
2JZ C27 N32 double 1.350 0.020
2JZ N34 C27 single 1.350 0.020
2JZ H4 C4 single 1.083 0.020
2JZ H5 C5 single 1.083 0.020
2JZ H6 C6 single 1.083 0.020
2JZ H7 C7 single 1.083 0.020
2JZ H8 C8 single 1.083 0.020
2JZ H10 C10 single 1.083 0.020
2JZ H13 C13 single 1.083 0.020
2JZ H15 C15 single 1.083 0.020
2JZ H17 C17 single 1.092 0.020
2JZ H17A C17 single 1.092 0.020
2JZ H1 C1 single 1.059 0.020
2JZ H1A C1 single 1.059 0.020
2JZ H1B C1 single 1.059 0.020
2JZ H2 C2 single 1.059 0.020
2JZ H2A C2 single 1.059 0.020
2JZ H2B C2 single 1.059 0.020
2JZ H3 C3 single 1.083 0.020
2JZ H9 C9 single 1.083 0.020
2JZ H11 C11 single 1.083 0.020
2JZ H12 C12 single 1.083 0.020
2JZ H14 C14 single 1.083 0.020
2JZ H16 C16 single 1.092 0.020
2JZ H16A C16 single 1.092 0.020
2JZ HN33 N33 single 1.010 0.020
2JZ HN34 N34 single 1.010 0.020
2JZ HN35 N35 single 1.010 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
2JZ F38 C24 C7 120.000 3.000
2JZ F38 C24 C21 120.000 3.000
2JZ C7 C24 C21 120.000 3.000
2JZ C24 C7 H7 120.000 3.000
2JZ C24 C7 C4 120.000 3.000
2JZ H7 C7 C4 120.000 3.000
2JZ C24 C21 C6 120.000 3.000
2JZ C24 C21 C16 120.000 3.000
2JZ C6 C21 C16 120.000 3.000
2JZ C21 C6 H6 120.000 3.000
2JZ C21 C6 C3 120.000 3.000
2JZ H6 C6 C3 120.000 3.000
2JZ C6 C3 H3 120.000 3.000
2JZ C6 C3 C4 120.000 3.000
2JZ H3 C3 C4 120.000 3.000
2JZ C3 C4 H4 120.000 3.000
2JZ C3 C4 C7 120.000 3.000
2JZ H4 C4 C7 120.000 3.000
2JZ C21 C16 H16 109.470 3.000
2JZ C21 C16 H16A 109.470 3.000
2JZ C21 C16 C17 109.470 3.000
2JZ H16 C16 H16A 107.900 3.000
2JZ H16 C16 C17 109.470 3.000
2JZ H16A C16 C17 109.470 3.000
2JZ C16 C17 H17 109.470 3.000
2JZ C16 C17 H17A 109.470 3.000
2JZ C16 C17 N33 112.000 3.000
2JZ H17 C17 H17A 107.900 3.000
2JZ H17 C17 N33 109.470 3.000
2JZ H17A C17 N33 109.470 3.000
2JZ C17 N33 HN33 118.500 3.000
2JZ C17 N33 C26 120.000 3.000
2JZ HN33 N33 C26 120.000 3.000
2JZ N33 C26 N31 120.000 3.000
2JZ N33 C26 N30 120.000 3.000
2JZ N31 C26 N30 120.000 3.000
2JZ C26 N31 C28 120.000 3.000
2JZ N31 C28 N35 120.000 3.000
2JZ N31 C28 N32 120.000 3.000
2JZ N35 C28 N32 120.000 3.000
2JZ C28 N35 HN35 120.000 3.000
2JZ C28 N35 C20 120.000 3.000
2JZ HN35 N35 C20 120.000 3.000
2JZ N35 C20 C15 120.000 3.000
2JZ N35 C20 C10 120.000 3.000
2JZ C15 C20 C10 120.000 3.000
2JZ C20 C15 H15 120.000 3.000
2JZ C20 C15 C25 120.000 3.000
2JZ H15 C15 C25 120.000 3.000
2JZ C15 C25 O37 120.000 3.000
2JZ C15 C25 C23 120.000 3.000
2JZ O37 C25 C23 120.000 3.000
2JZ C25 O37 C2 120.000 3.000
2JZ O37 C2 H2B 109.470 3.000
2JZ O37 C2 H2A 109.470 3.000
2JZ O37 C2 H2 109.470 3.000
2JZ H2B C2 H2A 109.470 3.000
2JZ H2B C2 H2 109.470 3.000
2JZ H2A C2 H2 109.470 3.000
2JZ C25 C23 O36 120.000 3.000
2JZ C25 C23 C12 120.000 3.000
2JZ O36 C23 C12 120.000 3.000
2JZ C23 O36 C1 120.000 3.000
2JZ O36 C1 H1B 109.470 3.000
2JZ O36 C1 H1A 109.470 3.000
2JZ O36 C1 H1 109.470 3.000
2JZ H1B C1 H1A 109.470 3.000
2JZ H1B C1 H1 109.470 3.000
2JZ H1A C1 H1 109.470 3.000
2JZ C23 C12 H12 120.000 3.000
2JZ C23 C12 C10 120.000 3.000
2JZ H12 C12 C10 120.000 3.000
2JZ C12 C10 H10 120.000 3.000
2JZ C12 C10 C20 120.000 3.000
2JZ H10 C10 C20 120.000 3.000
2JZ C28 N32 C27 120.000 3.000
2JZ N32 C27 N30 120.000 3.000
2JZ N32 C27 N34 120.000 3.000
2JZ N30 C27 N34 120.000 3.000
2JZ C27 N30 C26 120.000 3.000
2JZ C27 N34 HN34 120.000 3.000
2JZ C27 N34 C19 120.000 3.000
2JZ HN34 N34 C19 120.000 3.000
2JZ N34 C19 C9 120.000 3.000
2JZ N34 C19 C14 120.000 3.000
2JZ C9 C19 C14 120.000 3.000
2JZ C19 C9 H9 120.000 3.000
2JZ C19 C9 C11 120.000 3.000
2JZ H9 C9 C11 120.000 3.000
2JZ C9 C11 H11 120.000 3.000
2JZ C9 C11 C22 120.000 3.000
2JZ H11 C11 C22 120.000 3.000
2JZ C19 C14 H14 120.000 3.000
2JZ C19 C14 C18 120.000 3.000
2JZ H14 C14 C18 120.000 3.000
2JZ C14 C18 C8 120.000 3.000
2JZ C14 C18 C22 120.000 3.000
2JZ C8 C18 C22 120.000 3.000
2JZ C18 C8 H8 120.000 3.000
2JZ C18 C8 C5 120.000 3.000
2JZ H8 C8 C5 120.000 3.000
2JZ C18 C22 N29 120.000 3.000
2JZ C18 C22 C11 120.000 3.000
2JZ N29 C22 C11 120.000 3.000
2JZ C22 N29 C13 120.000 3.000
2JZ N29 C13 H13 120.000 3.000
2JZ N29 C13 C5 120.000 3.000
2JZ H13 C13 C5 120.000 3.000
2JZ C13 C5 H5 120.000 3.000
2JZ C13 C5 C8 120.000 3.000
2JZ H5 C5 C8 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
2JZ CONST_1 F38 C24 C7 C4 180.000 0.000 0
2JZ CONST_2 F38 C24 C21 C16 0.000 0.000 0
2JZ CONST_3 C24 C21 C6 C3 0.000 0.000 0
2JZ CONST_4 C21 C6 C3 C4 0.000 0.000 0
2JZ CONST_5 C6 C3 C4 C7 0.000 0.000 0
2JZ CONST_6 C3 C4 C7 C24 0.000 0.000 0
2JZ var_1 C24 C21 C16 C17 -79.994 20.000 2
2JZ var_2 C21 C16 C17 N33 -179.968 20.000 3
2JZ var_3 C16 C17 N33 C26 -179.998 20.000 3
2JZ var_4 C17 N33 C26 N31 -0.366 20.000 1
2JZ CONST_7 N33 C26 N30 C27 180.000 0.000 0
2JZ CONST_8 N33 C26 N31 C28 180.000 0.000 0
2JZ CONST_9 C26 N31 C28 N32 0.000 0.000 0
2JZ var_5 N31 C28 N35 C20 -172.010 20.000 1
2JZ var_6 C28 N35 C20 C15 142.086 20.000 1
2JZ CONST_10 N35 C20 C15 C25 180.000 0.000 0
2JZ CONST_11 C20 C15 C25 C23 0.000 0.000 0
2JZ var_7 C15 C25 O37 C2 -0.019 20.000 1
2JZ var_8 C25 O37 C2 H2 -179.968 20.000 1
2JZ CONST_12 C15 C25 C23 C12 0.000 0.000 0
2JZ var_9 C25 C23 O36 C1 -179.962 20.000 1
2JZ var_10 C23 O36 C1 H1 -60.012 20.000 1
2JZ CONST_13 C25 C23 C12 C10 0.000 0.000 0
2JZ CONST_14 C23 C12 C10 C20 0.000 0.000 0
2JZ CONST_15 C12 C10 C20 N35 180.000 0.000 0
2JZ CONST_16 N31 C28 N32 C27 0.000 0.000 0
2JZ CONST_17 C28 N32 C27 N34 180.000 0.000 0
2JZ CONST_18 N32 C27 N30 C26 0.000 0.000 0
2JZ var_11 N32 C27 N34 C19 171.606 20.000 1
2JZ var_12 C27 N34 C19 C14 -139.311 20.000 1
2JZ CONST_19 N34 C19 C9 C11 180.000 0.000 0
2JZ CONST_20 C19 C9 C11 C22 0.000 0.000 0
2JZ CONST_21 N34 C19 C14 C18 180.000 0.000 0
2JZ CONST_22 C19 C14 C18 C22 0.000 0.000 0
2JZ CONST_23 C14 C18 C8 C5 180.000 0.000 0
2JZ CONST_24 C14 C18 C22 N29 180.000 0.000 0
2JZ CONST_25 C18 C22 C11 C9 0.000 0.000 0
2JZ CONST_26 C18 C22 N29 C13 0.000 0.000 0
2JZ CONST_27 C22 N29 C13 C5 0.000 0.000 0
2JZ CONST_28 N29 C13 C5 C8 0.000 0.000 0
2JZ CONST_29 C13 C5 C8 C18 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
2JZ plan-1 C4 0.020
2JZ plan-1 C7 0.020
2JZ plan-1 C3 0.020
2JZ plan-1 H4 0.020
2JZ plan-1 C6 0.020
2JZ plan-1 C21 0.020
2JZ plan-1 C24 0.020
2JZ plan-1 H6 0.020
2JZ plan-1 H7 0.020
2JZ plan-1 C16 0.020
2JZ plan-1 F38 0.020
2JZ plan-1 H3 0.020
2JZ plan-2 C5 0.020
2JZ plan-2 C8 0.020
2JZ plan-2 C13 0.020
2JZ plan-2 H5 0.020
2JZ plan-2 N29 0.020
2JZ plan-2 C18 0.020
2JZ plan-2 H8 0.020
2JZ plan-2 H13 0.020
2JZ plan-2 C22 0.020
2JZ plan-2 C14 0.020
2JZ plan-2 C9 0.020
2JZ plan-2 C11 0.020
2JZ plan-2 C19 0.020
2JZ plan-2 H9 0.020
2JZ plan-2 H11 0.020
2JZ plan-2 H14 0.020
2JZ plan-2 N34 0.020
2JZ plan-2 HN34 0.020
2JZ plan-3 C10 0.020
2JZ plan-3 C20 0.020
2JZ plan-3 C12 0.020
2JZ plan-3 H10 0.020
2JZ plan-3 C15 0.020
2JZ plan-3 C23 0.020
2JZ plan-3 C25 0.020
2JZ plan-3 H15 0.020
2JZ plan-3 N35 0.020
2JZ plan-3 H12 0.020
2JZ plan-3 O36 0.020
2JZ plan-3 O37 0.020
2JZ plan-3 HN35 0.020
2JZ plan-4 C26 0.020
2JZ plan-4 N30 0.020
2JZ plan-4 N31 0.020
2JZ plan-4 N33 0.020
2JZ plan-4 C28 0.020
2JZ plan-4 C27 0.020
2JZ plan-4 N32 0.020
2JZ plan-4 N35 0.020
2JZ plan-4 N34 0.020
2JZ plan-4 HN33 0.020
2JZ plan-4 HN35 0.020
2JZ plan-4 HN34 0.020
2JZ plan-5 N33 0.020
2JZ plan-5 C17 0.020
2JZ plan-5 C26 0.020
2JZ plan-5 HN33 0.020
2JZ plan-6 N34 0.020
2JZ plan-6 C19 0.020
2JZ plan-6 C27 0.020
2JZ plan-6 HN34 0.020
2JZ plan-7 N35 0.020
2JZ plan-7 C20 0.020
2JZ plan-7 C28 0.020
2JZ plan-7 HN35 0.020
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