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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
2AZ 2AZ 'N-(3-AMINOPROPYL)-N-[(R)-(3-BENZYL-5' non-polymer 66 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2AZ
#
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
2AZ O52 O O 0.000 0.000 0.000 0.000
2AZ C51 C C 0.000 -0.433 -0.608 0.960
2AZ C53 C CR6 0.000 0.376 -1.674 1.586
2AZ C61 C CR16 0.000 0.393 -1.817 2.975
2AZ H61 H H 0.000 -0.185 -1.145 3.597
2AZ C59 C CR16 0.000 1.147 -2.818 3.553
2AZ H59 H H 0.000 1.155 -2.935 4.629
2AZ C58 C CR6 0.000 1.893 -3.671 2.760
2AZ C63 C CH3 0.000 2.718 -4.758 3.399
2AZ H633 H H 0.000 2.259 -5.064 4.304
2AZ H632 H H 0.000 2.785 -5.585 2.741
2AZ H631 H H 0.000 3.690 -4.391 3.604
2AZ C56 C CR16 0.000 1.881 -3.534 1.383
2AZ H56 H H 0.000 2.464 -4.208 0.768
2AZ C54 C CR16 0.000 1.127 -2.542 0.792
2AZ H54 H H 0.000 1.119 -2.436 -0.286
2AZ N38 N N 0.000 -1.652 -0.309 1.452
2AZ C39 C CH2 0.000 -2.104 -0.916 2.706
2AZ H391 H H 0.000 -1.509 -1.807 2.914
2AZ H392 H H 0.000 -3.156 -1.195 2.617
2AZ C42 C CH2 0.000 -1.937 0.089 3.848
2AZ H421 H H 0.000 -2.586 0.949 3.672
2AZ H422 H H 0.000 -0.898 0.420 3.891
2AZ C45 C CH2 0.000 -2.317 -0.576 5.173
2AZ H451 H H 0.000 -1.668 -1.437 5.346
2AZ H452 H H 0.000 -3.356 -0.909 5.127
2AZ N48 N NH2 0.000 -2.157 0.389 6.269
2AZ H482 H H 0.000 -1.450 0.243 6.980
2AZ H481 H H 0.000 -2.753 1.206 6.322
2AZ C9 C CH1 0.000 -2.525 0.622 0.733
2AZ H9 H H 0.000 -1.981 1.048 -0.122
2AZ C4 C CH1 0.000 -2.955 1.749 1.675
2AZ H4 H H 0.000 -2.191 2.134 2.364
2AZ C6 C CH2 0.000 -4.395 1.724 2.192
2AZ H61A H H 0.000 -4.749 2.235 3.090
2AZ H62 H H 0.000 -5.197 1.102 1.788
2AZ C1 C CH2 0.000 -3.975 2.760 1.147
2AZ H12 H H 0.000 -3.633 3.773 1.368
2AZ H11 H H 0.000 -4.082 2.641 0.067
2AZ C11 C CR6 0.000 -3.744 -0.113 0.237
2AZ N12 N NRD6 0.000 -4.398 -0.855 1.066
2AZ N13 N NR56 0.000 -5.539 -1.563 0.665
2AZ C18 C CR15 0.000 -6.380 -2.387 1.318
2AZ H18 H H 0.000 -6.303 -2.664 2.362
2AZ C16 C CR15 0.000 -7.339 -2.816 0.459
2AZ H16 H H 0.000 -8.154 -3.489 0.697
2AZ C15 C CR5 0.000 -7.091 -2.236 -0.789
2AZ CL2 CL CL 0.000 -8.021 -2.455 -2.238
2AZ C14 C CR56 0.000 -5.963 -1.456 -0.647
2AZ N22 N NR6 0.000 -4.116 0.040 -1.075
2AZ C21 C CR6 0.000 -5.199 -0.606 -1.560
2AZ O37 O O 0.000 -5.534 -0.479 -2.724
2AZ C23 C CH2 0.000 -3.327 0.900 -1.960
2AZ H231 H H 0.000 -3.284 0.455 -2.956
2AZ H232 H H 0.000 -2.314 0.998 -1.563
2AZ C26 C CR6 0.000 -3.970 2.261 -2.042
2AZ C35 C CR16 0.000 -3.393 3.339 -1.397
2AZ H35 H H 0.000 -2.478 3.206 -0.833
2AZ C33 C CR16 0.000 -3.982 4.586 -1.473
2AZ H33 H H 0.000 -3.530 5.431 -0.968
2AZ C31 C CR16 0.000 -5.149 4.756 -2.195
2AZ H31 H H 0.000 -5.612 5.733 -2.254
2AZ C29 C CR16 0.000 -5.726 3.679 -2.841
2AZ H29 H H 0.000 -6.641 3.812 -3.404
2AZ C27 C CR16 0.000 -5.134 2.432 -2.768
2AZ H27 H H 0.000 -5.582 1.589 -3.280
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
2AZ O52 n/a C51 START
2AZ C51 O52 N38 .
2AZ C53 C51 C61 .
2AZ C61 C53 C59 .
2AZ H61 C61 . .
2AZ C59 C61 C58 .
2AZ H59 C59 . .
2AZ C58 C59 C56 .
2AZ C63 C58 H631 .
2AZ H633 C63 . .
2AZ H632 C63 . .
2AZ H631 C63 . .
2AZ C56 C58 C54 .
2AZ H56 C56 . .
2AZ C54 C56 H54 .
2AZ H54 C54 . .
2AZ N38 C51 C9 .
2AZ C39 N38 C42 .
2AZ H391 C39 . .
2AZ H392 C39 . .
2AZ C42 C39 C45 .
2AZ H421 C42 . .
2AZ H422 C42 . .
2AZ C45 C42 N48 .
2AZ H451 C45 . .
2AZ H452 C45 . .
2AZ N48 C45 H481 .
2AZ H482 N48 . .
2AZ H481 N48 . .
2AZ C9 N38 C11 .
2AZ H9 C9 . .
2AZ C4 C9 C6 .
2AZ H4 C4 . .
2AZ C6 C4 C1 .
2AZ H61A C6 . .
2AZ H62 C6 . .
2AZ C1 C6 H11 .
2AZ H12 C1 . .
2AZ H11 C1 . .
2AZ C11 C9 N22 .
2AZ N12 C11 N13 .
2AZ N13 N12 C14 .
2AZ C18 N13 C16 .
2AZ H18 C18 . .
2AZ C16 C18 C15 .
2AZ H16 C16 . .
2AZ C15 C16 CL2 .
2AZ CL2 C15 . .
2AZ C14 N13 . .
2AZ N22 C11 C23 .
2AZ C21 N22 O37 .
2AZ O37 C21 . .
2AZ C23 N22 C26 .
2AZ H231 C23 . .
2AZ H232 C23 . .
2AZ C26 C23 C35 .
2AZ C35 C26 C33 .
2AZ H35 C35 . .
2AZ C33 C35 C31 .
2AZ H33 C33 . .
2AZ C31 C33 C29 .
2AZ H31 C31 . .
2AZ C29 C31 C27 .
2AZ H29 C29 . .
2AZ C27 C29 H27 .
2AZ H27 C27 . END
2AZ C1 C4 . ADD
2AZ C14 C15 . ADD
2AZ C14 C21 . ADD
2AZ C27 C26 . ADD
2AZ C53 C54 . 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
2AZ C1 C4 single 1.524 0.020
2AZ C1 C6 single 1.524 0.020
2AZ H11 C1 single 1.092 0.020
2AZ H12 C1 single 1.092 0.020
2AZ C11 C9 single 1.480 0.020
2AZ C4 C9 single 1.524 0.020
2AZ C9 N38 single 1.455 0.020
2AZ H9 C9 single 1.099 0.020
2AZ N12 C11 double 1.350 0.020
2AZ N22 C11 single 1.410 0.020
2AZ C14 C15 double 1.490 0.020
2AZ C14 C21 single 1.490 0.020
2AZ C14 N13 single 1.337 0.020
2AZ C15 C16 single 1.387 0.020
2AZ CL2 C15 single 1.845 0.020
2AZ C16 C18 double 1.380 0.020
2AZ H16 C16 single 1.083 0.020
2AZ C21 N22 single 1.410 0.020
2AZ O37 C21 double 1.250 0.020
2AZ C27 C26 single 1.390 0.020
2AZ C27 C29 double 1.390 0.020
2AZ H27 C27 single 1.083 0.020
2AZ C31 C33 double 1.390 0.020
2AZ C29 C31 single 1.390 0.020
2AZ H31 C31 single 1.083 0.020
2AZ C33 C35 single 1.390 0.020
2AZ H33 C33 single 1.083 0.020
2AZ C35 C26 double 1.390 0.020
2AZ H35 C35 single 1.083 0.020
2AZ C6 C4 single 1.524 0.020
2AZ H4 C4 single 1.099 0.020
2AZ H61A C6 single 1.092 0.020
2AZ H62 C6 single 1.092 0.020
2AZ N13 N12 single 1.400 0.020
2AZ C18 N13 single 1.337 0.020
2AZ H18 C18 single 1.083 0.020
2AZ C23 N22 single 1.465 0.020
2AZ C26 C23 single 1.511 0.020
2AZ H231 C23 single 1.092 0.020
2AZ H232 C23 single 1.092 0.020
2AZ H29 C29 single 1.083 0.020
2AZ C39 N38 single 1.455 0.020
2AZ N38 C51 single 1.330 0.020
2AZ C42 C39 single 1.524 0.020
2AZ H391 C39 single 1.092 0.020
2AZ H392 C39 single 1.092 0.020
2AZ C45 C42 single 1.524 0.020
2AZ H421 C42 single 1.092 0.020
2AZ H422 C42 single 1.092 0.020
2AZ N48 C45 single 1.450 0.020
2AZ H451 C45 single 1.092 0.020
2AZ H452 C45 single 1.092 0.020
2AZ H481 N48 single 1.010 0.020
2AZ H482 N48 single 1.010 0.020
2AZ C51 O52 double 1.220 0.020
2AZ C53 C51 single 1.500 0.020
2AZ C53 C54 double 1.390 0.020
2AZ C61 C53 single 1.390 0.020
2AZ C54 C56 single 1.390 0.020
2AZ H54 C54 single 1.083 0.020
2AZ C56 C58 double 1.390 0.020
2AZ H56 C56 single 1.083 0.020
2AZ C58 C59 single 1.390 0.020
2AZ C63 C58 single 1.506 0.020
2AZ C59 C61 double 1.390 0.020
2AZ H59 C59 single 1.083 0.020
2AZ H61 C61 single 1.083 0.020
2AZ H631 C63 single 1.059 0.020
2AZ H632 C63 single 1.059 0.020
2AZ H633 C63 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
2AZ O52 C51 C53 120.500 3.000
2AZ O52 C51 N38 123.000 3.000
2AZ C53 C51 N38 120.000 3.000
2AZ C51 C53 C61 120.000 3.000
2AZ C51 C53 C54 120.000 3.000
2AZ C61 C53 C54 120.000 3.000
2AZ C53 C61 H61 120.000 3.000
2AZ C53 C61 C59 120.000 3.000
2AZ H61 C61 C59 120.000 3.000
2AZ C61 C59 H59 120.000 3.000
2AZ C61 C59 C58 120.000 3.000
2AZ H59 C59 C58 120.000 3.000
2AZ C59 C58 C63 120.000 3.000
2AZ C59 C58 C56 120.000 3.000
2AZ C63 C58 C56 120.000 3.000
2AZ C58 C63 H633 109.470 3.000
2AZ C58 C63 H632 109.470 3.000
2AZ C58 C63 H631 109.470 3.000
2AZ H633 C63 H632 109.470 3.000
2AZ H633 C63 H631 109.470 3.000
2AZ H632 C63 H631 109.470 3.000
2AZ C58 C56 H56 120.000 3.000
2AZ C58 C56 C54 120.000 3.000
2AZ H56 C56 C54 120.000 3.000
2AZ C56 C54 H54 120.000 3.000
2AZ C56 C54 C53 120.000 3.000
2AZ H54 C54 C53 120.000 3.000
2AZ C51 N38 C39 127.000 3.000
2AZ C51 N38 C9 121.000 3.000
2AZ C39 N38 C9 112.000 3.000
2AZ N38 C39 H391 109.470 3.000
2AZ N38 C39 H392 109.470 3.000
2AZ N38 C39 C42 105.000 3.000
2AZ H391 C39 H392 107.900 3.000
2AZ H391 C39 C42 109.470 3.000
2AZ H392 C39 C42 109.470 3.000
2AZ C39 C42 H421 109.470 3.000
2AZ C39 C42 H422 109.470 3.000
2AZ C39 C42 C45 111.000 3.000
2AZ H421 C42 H422 107.900 3.000
2AZ H421 C42 C45 109.470 3.000
2AZ H422 C42 C45 109.470 3.000
2AZ C42 C45 H451 109.470 3.000
2AZ C42 C45 H452 109.470 3.000
2AZ C42 C45 N48 109.470 3.000
2AZ H451 C45 H452 107.900 3.000
2AZ H451 C45 N48 109.470 3.000
2AZ H452 C45 N48 109.470 3.000
2AZ C45 N48 H482 120.000 3.000
2AZ C45 N48 H481 120.000 3.000
2AZ H482 N48 H481 120.000 3.000
2AZ N38 C9 H9 109.470 3.000
2AZ N38 C9 C4 105.000 3.000
2AZ N38 C9 C11 109.500 3.000
2AZ H9 C9 C4 108.340 3.000
2AZ H9 C9 C11 109.470 3.000
2AZ C4 C9 C11 109.470 3.000
2AZ C9 C4 H4 108.340 3.000
2AZ C9 C4 C6 111.000 3.000
2AZ C9 C4 C1 111.000 3.000
2AZ H4 C4 C6 108.340 3.000
2AZ H4 C4 C1 108.340 3.000
2AZ C6 C4 C1 60.000 3.000
2AZ C4 C6 H61A 109.470 3.000
2AZ C4 C6 H62 109.470 3.000
2AZ C4 C6 C1 60.000 3.000
2AZ H61A C6 H62 107.900 3.000
2AZ H61A C6 C1 109.470 3.000
2AZ H62 C6 C1 109.470 3.000
2AZ C6 C1 H12 109.470 3.000
2AZ C6 C1 H11 109.470 3.000
2AZ C6 C1 C4 60.000 3.000
2AZ H12 C1 H11 107.900 3.000
2AZ H12 C1 C4 109.470 3.000
2AZ H11 C1 C4 109.470 3.000
2AZ C9 C11 N12 120.000 3.000
2AZ C9 C11 N22 120.000 3.000
2AZ N12 C11 N22 120.000 3.000
2AZ C11 N12 N13 120.000 3.000
2AZ N12 N13 C18 120.000 3.000
2AZ N12 N13 C14 120.000 3.000
2AZ C18 N13 C14 108.000 3.000
2AZ N13 C18 H18 108.000 3.000
2AZ N13 C18 C16 108.000 3.000
2AZ H18 C18 C16 126.000 3.000
2AZ C18 C16 H16 126.000 3.000
2AZ C18 C16 C15 108.000 3.000
2AZ H16 C16 C15 126.000 3.000
2AZ C16 C15 CL2 108.000 3.000
2AZ C16 C15 C14 108.000 3.000
2AZ CL2 C15 C14 108.000 3.000
2AZ N13 C14 C15 108.000 3.000
2AZ N13 C14 C21 120.000 3.000
2AZ C15 C14 C21 132.000 3.000
2AZ C11 N22 C21 120.000 3.000
2AZ C11 N22 C23 120.000 3.000
2AZ C21 N22 C23 120.000 3.000
2AZ N22 C21 O37 120.000 3.000
2AZ N22 C21 C14 120.000 3.000
2AZ O37 C21 C14 120.000 3.000
2AZ N22 C23 H231 109.470 3.000
2AZ N22 C23 H232 109.470 3.000
2AZ N22 C23 C26 109.500 3.000
2AZ H231 C23 H232 107.900 3.000
2AZ H231 C23 C26 109.470 3.000
2AZ H232 C23 C26 109.470 3.000
2AZ C23 C26 C35 120.000 3.000
2AZ C23 C26 C27 120.000 3.000
2AZ C35 C26 C27 120.000 3.000
2AZ C26 C35 H35 120.000 3.000
2AZ C26 C35 C33 120.000 3.000
2AZ H35 C35 C33 120.000 3.000
2AZ C35 C33 H33 120.000 3.000
2AZ C35 C33 C31 120.000 3.000
2AZ H33 C33 C31 120.000 3.000
2AZ C33 C31 H31 120.000 3.000
2AZ C33 C31 C29 120.000 3.000
2AZ H31 C31 C29 120.000 3.000
2AZ C31 C29 H29 120.000 3.000
2AZ C31 C29 C27 120.000 3.000
2AZ H29 C29 C27 120.000 3.000
2AZ C29 C27 H27 120.000 3.000
2AZ C29 C27 C26 120.000 3.000
2AZ H27 C27 C26 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
2AZ var_1 O52 C51 C53 C61 140.877 20.000 1
2AZ CONST_1 C51 C53 C54 C56 180.000 0.000 0
2AZ CONST_2 C51 C53 C61 C59 180.000 0.000 0
2AZ CONST_3 C53 C61 C59 C58 0.000 0.000 0
2AZ CONST_4 C61 C59 C58 C56 0.000 0.000 0
2AZ var_2 C59 C58 C63 H631 -90.310 20.000 1
2AZ CONST_5 C59 C58 C56 C54 0.000 0.000 0
2AZ CONST_6 C58 C56 C54 C53 0.000 0.000 0
2AZ CONST_7 O52 C51 N38 C9 0.000 0.000 0
2AZ var_3 C51 N38 C39 C42 100.825 20.000 1
2AZ var_4 N38 C39 C42 C45 -176.069 20.000 3
2AZ var_5 C39 C42 C45 N48 -179.975 20.000 3
2AZ var_6 C42 C45 N48 H481 66.223 20.000 1
2AZ var_7 C51 N38 C9 C11 114.293 20.000 3
2AZ var_8 N38 C9 C4 C6 -106.027 20.000 3
2AZ var_9 C9 C4 C6 C1 -107.476 20.000 3
2AZ var_10 C6 C1 C4 C9 107.445 20.000 3
2AZ var_11 N38 C9 C11 N22 -130.914 20.000 1
2AZ CONST_8 C9 C11 N12 N13 180.000 0.000 0
2AZ CONST_9 C11 N12 N13 C14 0.000 0.000 0
2AZ CONST_10 N12 N13 C18 C16 180.000 0.000 0
2AZ CONST_11 N13 C18 C16 C15 0.000 0.000 0
2AZ CONST_12 C18 C16 C15 CL2 180.000 0.000 0
2AZ CONST_13 N12 N13 C14 C15 180.000 0.000 0
2AZ CONST_14 N13 C14 C15 C16 0.000 0.000 0
2AZ CONST_15 N13 C14 C21 N22 0.000 0.000 0
2AZ CONST_16 C9 C11 N22 C23 0.000 0.000 0
2AZ CONST_17 C11 N22 C21 O37 180.000 0.000 0
2AZ var_12 C11 N22 C23 C26 -97.206 20.000 1
2AZ var_13 N22 C23 C26 C35 106.681 20.000 2
2AZ CONST_18 C23 C26 C35 C33 180.000 0.000 0
2AZ CONST_19 C26 C35 C33 C31 0.000 0.000 0
2AZ CONST_20 C35 C33 C31 C29 0.000 0.000 0
2AZ CONST_21 C33 C31 C29 C27 0.000 0.000 0
2AZ CONST_22 C31 C29 C27 C26 0.000 0.000 0
2AZ CONST_23 C29 C27 C26 C23 180.000 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
2AZ chir_01 C9 C11 C4 N38 negativ
2AZ chir_02 C4 C1 C9 C6 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
2AZ plan-1 C11 0.020
2AZ plan-1 C9 0.020
2AZ plan-1 N12 0.020
2AZ plan-1 N22 0.020
2AZ plan-1 C21 0.020
2AZ plan-1 C14 0.020
2AZ plan-1 O37 0.020
2AZ plan-1 N13 0.020
2AZ plan-1 C18 0.020
2AZ plan-1 C16 0.020
2AZ plan-1 H18 0.020
2AZ plan-1 C23 0.020
2AZ plan-1 C15 0.020
2AZ plan-1 CL2 0.020
2AZ plan-1 H16 0.020
2AZ plan-2 C27 0.020
2AZ plan-2 C26 0.020
2AZ plan-2 C29 0.020
2AZ plan-2 H27 0.020
2AZ plan-2 C31 0.020
2AZ plan-2 C33 0.020
2AZ plan-2 C35 0.020
2AZ plan-2 H31 0.020
2AZ plan-2 H33 0.020
2AZ plan-2 H35 0.020
2AZ plan-2 C23 0.020
2AZ plan-2 H29 0.020
2AZ plan-3 N38 0.020
2AZ plan-3 C9 0.020
2AZ plan-3 C39 0.020
2AZ plan-3 C51 0.020
2AZ plan-4 N48 0.020
2AZ plan-4 C45 0.020
2AZ plan-4 H481 0.020
2AZ plan-4 H482 0.020
2AZ plan-5 C51 0.020
2AZ plan-5 N38 0.020
2AZ plan-5 O52 0.020
2AZ plan-5 C53 0.020
2AZ plan-6 C53 0.020
2AZ plan-6 C51 0.020
2AZ plan-6 C54 0.020
2AZ plan-6 C61 0.020
2AZ plan-6 C56 0.020
2AZ plan-6 C58 0.020
2AZ plan-6 C59 0.020
2AZ plan-6 H54 0.020
2AZ plan-6 H56 0.020
2AZ plan-6 C63 0.020
2AZ plan-6 H59 0.020
2AZ plan-6 H61 0.020
# ------------------------------------------------------
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