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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
ZBA ZBA '12,13-Epoxytrichothec-9-ene-3,4,8,15' non-polymer 65 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZBA
#
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
ZBA O15 O O -0.500 0.000 0.000 0.000
ZBA C42 C C 0.000 -0.279 0.219 -1.200
ZBA C43 C CH3 0.000 0.762 0.800 -2.121
ZBA H43B H H 0.000 1.072 1.745 -1.755
ZBA H43A H H 0.000 1.598 0.150 -2.168
ZBA H43 H H 0.000 0.352 0.916 -3.091
ZBA O14 O O2 -0.500 -1.421 -0.046 -1.635
ZBA C27 C CH1 0.000 -2.457 -0.624 -0.723
ZBA H27 H H 0.000 -2.253 -0.300 0.307
ZBA C26 C CH1 0.000 -2.426 -2.164 -0.786
ZBA H26 H H 0.000 -1.676 -2.498 -1.517
ZBA O16 O OH1 0.000 -2.129 -2.703 0.504
ZBA HO16 H H 0.000 -2.140 -3.668 0.460
ZBA C25 C CH1 0.000 -3.842 -2.606 -1.235
ZBA H25 H H 0.000 -3.837 -3.524 -1.840
ZBA C35 C CT 0.000 -4.387 -1.364 -2.007
ZBA O11 O O2 0.000 -4.464 -1.280 -3.412
ZBA C36 C CH2 0.000 -5.721 -1.335 -2.725
ZBA H36A H H 0.000 -6.277 -2.248 -2.500
ZBA H36 H H 0.000 -6.296 -0.469 -2.393
ZBA O10 O O2 0.000 -4.645 -2.715 -0.045
ZBA C28 C CT 0.000 -3.900 -0.210 -1.112
ZBA C37 C CH3 0.000 -3.972 1.157 -1.796
ZBA H37B H H 0.000 -3.490 1.107 -2.739
ZBA H37A H H 0.000 -4.986 1.432 -1.934
ZBA H37 H H 0.000 -3.490 1.881 -1.192
ZBA C29 C CT 0.000 -4.735 -0.283 0.181
ZBA C30 C CH2 0.000 -6.222 -0.156 -0.164
ZBA H30A H H 0.000 -6.553 -1.037 -0.717
ZBA H30 H H 0.000 -6.389 0.738 -0.769
ZBA C38 C CH2 0.000 -4.329 0.852 1.124
ZBA H38 H H 0.000 -3.250 0.788 1.281
ZBA H38A H H 0.000 -4.844 0.698 2.075
ZBA O12 O O2 -0.500 -4.677 2.203 0.580
ZBA C40 C C 0.000 -4.320 3.235 1.191
ZBA O13 O O -0.500 -3.595 3.143 2.206
ZBA C41 C CH3 0.000 -4.764 4.589 0.702
ZBA H41B H H 0.000 -3.993 5.297 0.870
ZBA H41A H H 0.000 -4.976 4.540 -0.335
ZBA H41 H H 0.000 -5.635 4.887 1.226
ZBA C34 C CH1 0.000 -4.501 -1.627 0.868
ZBA H34 H H 0.000 -3.483 -1.643 1.282
ZBA C33 C C1 0.000 -5.487 -1.800 1.991
ZBA H33 H H 0.000 -5.272 -2.537 2.746
ZBA C32 C C 0.000 -6.579 -1.114 2.103
ZBA C39 C CH3 0.000 -7.477 -1.409 3.276
ZBA H39B H H 0.000 -6.892 -1.743 4.094
ZBA H39A H H 0.000 -7.999 -0.530 3.553
ZBA H39 H H 0.000 -8.172 -2.162 3.010
ZBA C31 C CH1 0.000 -7.012 -0.045 1.142
ZBA H31 H H 0.000 -8.077 -0.194 0.915
ZBA O17 O O2 -0.500 -6.850 1.300 1.778
ZBA C44 C C 0.000 -7.822 1.849 2.341
ZBA O18 O O -0.500 -8.936 1.280 2.360
ZBA C45 C CH2 0.000 -7.651 3.194 2.998
ZBA H45 H H 0.000 -7.245 3.903 2.273
ZBA H45A H H 0.000 -6.961 3.101 3.840
ZBA C46 C C 0.000 -8.987 3.686 3.492
ZBA C47 C CH3 0.000 -9.912 4.422 2.558
ZBA H47B H H 0.000 -10.798 4.689 3.073
ZBA H47A H H 0.000 -9.434 5.299 2.203
ZBA H47 H H 0.000 -10.156 3.798 1.737
ZBA C48 C C2 0.000 -9.344 3.473 4.734
ZBA H48A H H 0.000 -8.682 2.947 5.398
ZBA H48 H H 0.000 -10.298 3.825 5.083
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
ZBA O15 n/a C42 START
ZBA C42 O15 O14 .
ZBA C43 C42 H43 .
ZBA H43B C43 . .
ZBA H43A C43 . .
ZBA H43 C43 . .
ZBA O14 C42 C27 .
ZBA C27 O14 C28 .
ZBA H27 C27 . .
ZBA C26 C27 C25 .
ZBA H26 C26 . .
ZBA O16 C26 HO16 .
ZBA HO16 O16 . .
ZBA C25 C26 O10 .
ZBA H25 C25 . .
ZBA C35 C25 O11 .
ZBA O11 C35 C36 .
ZBA C36 O11 H36 .
ZBA H36A C36 . .
ZBA H36 C36 . .
ZBA O10 C25 . .
ZBA C28 C27 C29 .
ZBA C37 C28 H37 .
ZBA H37B C37 . .
ZBA H37A C37 . .
ZBA H37 C37 . .
ZBA C29 C28 C34 .
ZBA C30 C29 H30 .
ZBA H30A C30 . .
ZBA H30 C30 . .
ZBA C38 C29 O12 .
ZBA H38 C38 . .
ZBA H38A C38 . .
ZBA O12 C38 C40 .
ZBA C40 O12 C41 .
ZBA O13 C40 . .
ZBA C41 C40 H41 .
ZBA H41B C41 . .
ZBA H41A C41 . .
ZBA H41 C41 . .
ZBA C34 C29 C33 .
ZBA H34 C34 . .
ZBA C33 C34 C32 .
ZBA H33 C33 . .
ZBA C32 C33 C31 .
ZBA C39 C32 H39 .
ZBA H39B C39 . .
ZBA H39A C39 . .
ZBA H39 C39 . .
ZBA C31 C32 O17 .
ZBA H31 C31 . .
ZBA O17 C31 C44 .
ZBA C44 O17 C45 .
ZBA O18 C44 . .
ZBA C45 C44 C46 .
ZBA H45 C45 . .
ZBA H45A C45 . .
ZBA C46 C45 C48 .
ZBA C47 C46 H47 .
ZBA H47B C47 . .
ZBA H47A C47 . .
ZBA H47 C47 . .
ZBA C48 C46 H48 .
ZBA H48A C48 . .
ZBA H48 C48 . END
ZBA C31 C30 . ADD
ZBA C34 O10 . ADD
ZBA C28 C35 . ADD
ZBA C35 C36 . 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
ZBA O18 C44 deloc 1.220 0.020
ZBA C45 C44 single 1.510 0.020
ZBA C44 O17 deloc 1.454 0.020
ZBA C46 C45 single 1.510 0.020
ZBA C48 C46 double 1.320 0.020
ZBA C47 C46 single 1.500 0.020
ZBA O17 C31 single 1.426 0.020
ZBA C31 C30 single 1.524 0.020
ZBA C31 C32 single 1.500 0.020
ZBA C30 C29 single 1.524 0.020
ZBA C39 C32 single 1.500 0.020
ZBA C32 C33 double 1.340 0.020
ZBA C33 C34 single 1.510 0.020
ZBA C34 O10 single 1.426 0.020
ZBA C34 C29 single 1.524 0.020
ZBA O10 C25 single 1.426 0.020
ZBA C38 C29 single 1.524 0.020
ZBA C29 C28 single 1.524 0.020
ZBA O12 C38 single 1.426 0.020
ZBA C40 O12 deloc 1.454 0.020
ZBA C41 C40 single 1.500 0.020
ZBA O13 C40 deloc 1.220 0.020
ZBA C37 C28 single 1.524 0.020
ZBA C28 C35 single 1.524 0.020
ZBA C28 C27 single 1.524 0.020
ZBA C35 C25 single 1.524 0.020
ZBA C35 C36 single 1.524 0.020
ZBA O11 C35 single 1.426 0.020
ZBA C25 C26 single 1.524 0.020
ZBA C36 O11 single 1.426 0.020
ZBA C26 C27 single 1.524 0.020
ZBA C27 O14 single 1.426 0.020
ZBA O16 C26 single 1.432 0.020
ZBA O14 C42 deloc 1.454 0.020
ZBA C42 O15 deloc 1.220 0.020
ZBA C43 C42 single 1.500 0.020
ZBA H45 C45 single 1.092 0.020
ZBA H45A C45 single 1.092 0.020
ZBA H48 C48 single 1.077 0.020
ZBA H48A C48 single 1.077 0.020
ZBA H47 C47 single 1.059 0.020
ZBA H47A C47 single 1.059 0.020
ZBA H47B C47 single 1.059 0.020
ZBA H31 C31 single 1.099 0.020
ZBA H30 C30 single 1.092 0.020
ZBA H30A C30 single 1.092 0.020
ZBA H39 C39 single 1.059 0.020
ZBA H39A C39 single 1.059 0.020
ZBA H39B C39 single 1.059 0.020
ZBA H33 C33 single 1.077 0.020
ZBA H34 C34 single 1.099 0.020
ZBA H38 C38 single 1.092 0.020
ZBA H38A C38 single 1.092 0.020
ZBA H41 C41 single 1.059 0.020
ZBA H41A C41 single 1.059 0.020
ZBA H41B C41 single 1.059 0.020
ZBA H37 C37 single 1.059 0.020
ZBA H37A C37 single 1.059 0.020
ZBA H37B C37 single 1.059 0.020
ZBA H25 C25 single 1.099 0.020
ZBA H36 C36 single 1.092 0.020
ZBA H36A C36 single 1.092 0.020
ZBA H27 C27 single 1.099 0.020
ZBA H26 C26 single 1.099 0.020
ZBA HO16 O16 single 0.967 0.020
ZBA H43 C43 single 1.059 0.020
ZBA H43A C43 single 1.059 0.020
ZBA H43B C43 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
ZBA O15 C42 C43 123.000 3.000
ZBA O15 C42 O14 119.000 3.000
ZBA C43 C42 O14 120.000 3.000
ZBA C42 C43 H43B 109.470 3.000
ZBA C42 C43 H43A 109.470 3.000
ZBA C42 C43 H43 109.470 3.000
ZBA H43B C43 H43A 109.470 3.000
ZBA H43B C43 H43 109.470 3.000
ZBA H43A C43 H43 109.470 3.000
ZBA C42 O14 C27 111.800 3.000
ZBA O14 C27 H27 109.470 3.000
ZBA O14 C27 C26 109.470 3.000
ZBA O14 C27 C28 109.470 3.000
ZBA H27 C27 C26 108.340 3.000
ZBA H27 C27 C28 108.340 3.000
ZBA C26 C27 C28 111.000 3.000
ZBA C27 C26 H26 108.340 3.000
ZBA C27 C26 O16 109.470 3.000
ZBA C27 C26 C25 111.000 3.000
ZBA H26 C26 O16 109.470 3.000
ZBA H26 C26 C25 108.340 3.000
ZBA O16 C26 C25 109.470 3.000
ZBA C26 O16 HO16 109.470 3.000
ZBA C26 C25 H25 108.340 3.000
ZBA C26 C25 C35 111.000 3.000
ZBA C26 C25 O10 109.470 3.000
ZBA H25 C25 C35 108.340 3.000
ZBA H25 C25 O10 109.470 3.000
ZBA C35 C25 O10 109.470 3.000
ZBA C25 C35 O11 109.470 3.000
ZBA C25 C35 C28 111.000 3.000
ZBA C25 C35 C36 111.000 3.000
ZBA C28 C35 C36 111.000 3.000
ZBA O11 C35 C28 109.470 3.000
ZBA O11 C35 C36 57.699 3.000
ZBA C35 O11 C36 64.601 3.000
ZBA O11 C36 H36A 109.470 3.000
ZBA O11 C36 H36 109.470 3.000
ZBA O11 C36 C35 57.699 3.000
ZBA H36A C36 H36 107.900 3.000
ZBA H36A C36 C35 109.470 3.000
ZBA H36 C36 C35 109.470 3.000
ZBA C25 O10 C34 111.800 3.000
ZBA C27 C28 C37 111.000 3.000
ZBA C27 C28 C29 111.000 3.000
ZBA C27 C28 C35 111.000 3.000
ZBA C37 C28 C29 111.000 3.000
ZBA C37 C28 C35 111.000 3.000
ZBA C29 C28 C35 111.000 3.000
ZBA C28 C37 H37B 109.470 3.000
ZBA C28 C37 H37A 109.470 3.000
ZBA C28 C37 H37 109.470 3.000
ZBA H37B C37 H37A 109.470 3.000
ZBA H37B C37 H37 109.470 3.000
ZBA H37A C37 H37 109.470 3.000
ZBA C28 C29 C30 111.000 3.000
ZBA C28 C29 C38 111.000 3.000
ZBA C28 C29 C34 111.000 3.000
ZBA C30 C29 C38 111.000 3.000
ZBA C30 C29 C34 111.000 3.000
ZBA C38 C29 C34 111.000 3.000
ZBA C29 C30 H30A 109.470 3.000
ZBA C29 C30 H30 109.470 3.000
ZBA C29 C30 C31 111.000 3.000
ZBA H30A C30 H30 107.900 3.000
ZBA H30A C30 C31 109.470 3.000
ZBA H30 C30 C31 109.470 3.000
ZBA C29 C38 H38 109.470 3.000
ZBA C29 C38 H38A 109.470 3.000
ZBA C29 C38 O12 109.500 3.000
ZBA H38 C38 H38A 107.900 3.000
ZBA H38 C38 O12 109.470 3.000
ZBA H38A C38 O12 109.470 3.000
ZBA C38 O12 C40 120.000 3.000
ZBA O12 C40 O13 119.000 3.000
ZBA O12 C40 C41 120.000 3.000
ZBA O13 C40 C41 123.000 3.000
ZBA C40 C41 H41B 109.470 3.000
ZBA C40 C41 H41A 109.470 3.000
ZBA C40 C41 H41 109.470 3.000
ZBA H41B C41 H41A 109.470 3.000
ZBA H41B C41 H41 109.470 3.000
ZBA H41A C41 H41 109.470 3.000
ZBA C29 C34 H34 108.340 3.000
ZBA C29 C34 C33 109.470 3.000
ZBA C29 C34 O10 109.470 3.000
ZBA H34 C34 C33 108.810 3.000
ZBA H34 C34 O10 109.470 3.000
ZBA C33 C34 O10 109.500 3.000
ZBA C34 C33 H33 120.000 3.000
ZBA C34 C33 C32 120.500 3.000
ZBA H33 C33 C32 120.000 3.000
ZBA C33 C32 C39 120.000 3.000
ZBA C33 C32 C31 120.000 3.000
ZBA C39 C32 C31 120.000 3.000
ZBA C32 C39 H39B 109.470 3.000
ZBA C32 C39 H39A 109.470 3.000
ZBA C32 C39 H39 109.470 3.000
ZBA H39B C39 H39A 109.470 3.000
ZBA H39B C39 H39 109.470 3.000
ZBA H39A C39 H39 109.470 3.000
ZBA C32 C31 H31 108.810 3.000
ZBA C32 C31 O17 109.470 3.000
ZBA C32 C31 C30 109.470 3.000
ZBA H31 C31 O17 109.470 3.000
ZBA H31 C31 C30 108.340 3.000
ZBA O17 C31 C30 109.470 3.000
ZBA C31 O17 C44 111.800 3.000
ZBA O17 C44 O18 119.000 3.000
ZBA O17 C44 C45 120.000 3.000
ZBA O18 C44 C45 120.500 3.000
ZBA C44 C45 H45 109.470 3.000
ZBA C44 C45 H45A 109.470 3.000
ZBA C44 C45 C46 109.470 3.000
ZBA H45 C45 H45A 107.900 3.000
ZBA H45 C45 C46 109.470 3.000
ZBA H45A C45 C46 109.470 3.000
ZBA C45 C46 C47 120.000 3.000
ZBA C45 C46 C48 120.000 3.000
ZBA C47 C46 C48 120.000 3.000
ZBA C46 C47 H47B 109.470 3.000
ZBA C46 C47 H47A 109.470 3.000
ZBA C46 C47 H47 109.470 3.000
ZBA H47B C47 H47A 109.470 3.000
ZBA H47B C47 H47 109.470 3.000
ZBA H47A C47 H47 109.470 3.000
ZBA C46 C48 H48A 120.000 3.000
ZBA C46 C48 H48 120.000 3.000
ZBA H48A C48 H48 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
ZBA var_1 O15 C42 C43 H43 -179.995 20.000 1
ZBA var_2 O15 C42 O14 C27 -0.047 20.000 1
ZBA var_3 C42 O14 C27 C28 149.407 20.000 1
ZBA var_4 O14 C27 C26 C25 -121.394 20.000 3
ZBA var_5 C27 C26 O16 HO16 178.202 20.000 1
ZBA var_6 C27 C26 C25 O10 -86.869 20.000 3
ZBA var_7 C26 C25 C35 O11 90.000 20.000 1
ZBA var_8 C25 C35 C36 O11 -112.256 20.000 1
ZBA var_9 C25 C35 O11 C36 112.038 20.000 1
ZBA var_10 C26 C25 O10 C34 30.000 20.000 1
ZBA var_11 O14 C27 C28 C29 -154.094 20.000 1
ZBA var_12 C27 C28 C35 C25 30.000 20.000 1
ZBA var_13 C27 C28 C37 H37 -53.434 20.000 1
ZBA var_14 C27 C28 C29 C34 -60.000 20.000 1
ZBA var_15 C28 C29 C30 C31 180.000 20.000 1
ZBA var_16 C28 C29 C38 O12 66.127 20.000 1
ZBA var_17 C29 C38 O12 C40 -174.745 20.000 1
ZBA var_18 C38 O12 C40 C41 -175.134 20.000 1
ZBA var_19 O12 C40 C41 H41 95.025 20.000 1
ZBA var_20 C28 C29 C34 C33 180.000 20.000 1
ZBA var_21 C29 C34 O10 C25 60.000 20.000 1
ZBA var_22 C29 C34 C33 C32 30.000 20.000 1
ZBA var_23 C34 C33 C32 C31 0.000 20.000 1
ZBA var_24 C33 C32 C39 H39 -89.969 20.000 1
ZBA var_25 C33 C32 C31 O17 -120.000 20.000 3
ZBA var_26 C32 C31 C30 C29 -60.000 20.000 3
ZBA var_27 C32 C31 O17 C44 -95.618 20.000 1
ZBA var_28 C31 O17 C44 C45 179.080 20.000 1
ZBA var_29 O17 C44 C45 C46 175.111 20.000 3
ZBA var_30 C44 C45 C46 C48 94.958 20.000 3
ZBA var_31 C45 C46 C47 H47 59.894 20.000 1
ZBA CONST_1 C45 C46 C48 H48 -179.958 0.000 0
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
ZBA chir_01 C31 O17 C30 C32 negativ
ZBA chir_02 C34 C33 O10 C29 negativ
ZBA chir_03 C29 C30 C34 C38 positiv
ZBA chir_04 C28 C29 C37 C35 positiv
ZBA chir_05 C35 C28 C25 C36 negativ
ZBA chir_06 C25 O10 C35 C26 negativ
ZBA chir_07 C27 C28 C26 O14 negativ
ZBA chir_08 C26 C25 C27 O16 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
ZBA plan-1 C44 0.020
ZBA plan-1 O18 0.020
ZBA plan-1 C45 0.020
ZBA plan-1 O17 0.020
ZBA plan-2 C46 0.020
ZBA plan-2 C45 0.020
ZBA plan-2 C48 0.020
ZBA plan-2 C47 0.020
ZBA plan-2 H48 0.020
ZBA plan-2 H48A 0.020
ZBA plan-3 C32 0.020
ZBA plan-3 C31 0.020
ZBA plan-3 C39 0.020
ZBA plan-3 C33 0.020
ZBA plan-3 H33 0.020
ZBA plan-4 C33 0.020
ZBA plan-4 C32 0.020
ZBA plan-4 C34 0.020
ZBA plan-4 H33 0.020
ZBA plan-5 C40 0.020
ZBA plan-5 O12 0.020
ZBA plan-5 C41 0.020
ZBA plan-5 O13 0.020
ZBA plan-6 C42 0.020
ZBA plan-6 O14 0.020
ZBA plan-6 O15 0.020
ZBA plan-6 C43 0.020
# ------------------------------------------------------
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