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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
PI2 PI2 '"2-{11-[1-HYDROXY-2-(3-METHYL-BUTYLA' non-polymer 68 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PI2
#
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
PI2 O11 O O 0.000 0.000 0.000 0.000
PI2 C10 C C 0.000 -0.291 0.699 0.946
PI2 N12 N NH2 0.000 0.672 1.131 1.785
PI2 H122 H H 0.000 0.435 1.716 2.578
PI2 H121 H H 0.000 1.639 0.873 1.629
PI2 C9 C CH2 0.000 -1.727 1.089 1.182
PI2 H91 H H 0.000 -1.818 2.176 1.153
PI2 H92 H H 0.000 -2.046 0.724 2.161
PI2 C6 C CH1 0.000 -2.609 0.472 0.095
PI2 H6 H H 0.000 -2.521 -0.623 0.125
PI2 N5 N NH1 0.000 -2.178 0.968 -1.231
PI2 HN5 H H 0.000 -2.332 1.923 -1.522
PI2 C2 C C 0.000 -1.560 0.057 -2.036
PI2 C4 C CH2 0.000 -1.096 0.489 -3.403
PI2 H42 H H 0.000 -0.011 0.386 -3.467
PI2 H41 H H 0.000 -1.372 1.532 -3.567
PI2 O3 O O 0.000 -1.387 -1.082 -1.658
PI2 C7 C C 0.000 -4.044 0.871 0.317
PI2 O8 O O 0.000 -4.306 1.956 0.792
PI2 N13 N NH1 0.000 -5.039 0.022 -0.008
PI2 H13 H H 0.000 -4.818 -0.882 -0.402
PI2 C14 C CH1 0.000 -6.437 0.402 0.204
PI2 H14 H H 0.000 -6.509 1.493 0.308
PI2 C24 C CH1 0.000 -6.961 -0.268 1.475
PI2 H24 H H 0.000 -6.888 -1.360 1.370
PI2 C26 C CH2 0.000 -6.123 0.184 2.673
PI2 H261 H H 0.000 -6.193 1.269 2.776
PI2 H262 H H 0.000 -5.081 -0.099 2.514
PI2 N27 N NH1 0.000 -6.627 -0.460 3.894
PI2 H27 H H 0.000 -7.403 -1.103 3.960
PI2 C28 C CH2 0.000 -5.784 0.014 4.999
PI2 H281 H H 0.000 -5.858 1.101 5.072
PI2 H282 H H 0.000 -4.746 -0.267 4.810
PI2 C29 C CH2 0.000 -6.255 -0.620 6.309
PI2 H291 H H 0.000 -6.180 -1.707 6.234
PI2 H292 H H 0.000 -7.294 -0.340 6.495
PI2 C30 C CH1 0.000 -5.379 -0.126 7.460
PI2 H30 H H 0.000 -5.456 0.968 7.535
PI2 C32 C CH3 0.000 -3.924 -0.518 7.198
PI2 H323 H H 0.000 -3.596 -0.079 6.291
PI2 H322 H H 0.000 -3.315 -0.176 7.994
PI2 H321 H H 0.000 -3.848 -1.573 7.125
PI2 C31 C CH3 0.000 -5.850 -0.761 8.770
PI2 H313 H H 0.000 -6.858 -0.490 8.954
PI2 H312 H H 0.000 -5.777 -1.816 8.699
PI2 H311 H H 0.000 -5.243 -0.420 9.568
PI2 O25 O OH1 0.000 -8.326 0.100 1.681
PI2 H25 H H 0.000 -8.389 1.060 1.774
PI2 C15 C CH2 0.000 -7.272 -0.053 -0.996
PI2 H151 H H 0.000 -8.072 0.667 -1.180
PI2 H152 H H 0.000 -7.707 -1.034 -0.790
PI2 C16 C CR6 0.000 -6.384 -0.141 -2.210
PI2 C19 C CR16 0.000 -6.032 -1.376 -2.721
PI2 H19 H H 0.000 -6.398 -2.280 -2.251
PI2 C20 C CR16 0.000 -5.212 -1.456 -3.831
PI2 H20 H H 0.000 -4.935 -2.424 -4.231
PI2 C21 C CR6 0.000 -4.743 -0.297 -4.431
PI2 C18 C CR16 0.000 -5.103 0.940 -3.920
PI2 H18 H H 0.000 -4.742 1.846 -4.390
PI2 C17 C CR16 0.000 -5.922 1.016 -2.811
PI2 H17 H H 0.000 -6.203 1.983 -2.411
PI2 O22 O O2 0.000 -3.932 -0.374 -5.520
PI2 C23 C CH2 0.000 -2.789 0.434 -5.239
PI2 H231 H H 0.000 -3.091 1.295 -4.640
PI2 H232 H H 0.000 -2.351 0.781 -6.178
PI2 C1 C CH2 0.000 -1.757 -0.389 -4.467
PI2 H12 H H 0.000 -0.998 -0.760 -5.158
PI2 H11 H H 0.000 -2.254 -1.234 -3.986
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
PI2 O11 n/a C10 START
PI2 C10 O11 C9 .
PI2 N12 C10 H121 .
PI2 H122 N12 . .
PI2 H121 N12 . .
PI2 C9 C10 C6 .
PI2 H91 C9 . .
PI2 H92 C9 . .
PI2 C6 C9 C7 .
PI2 H6 C6 . .
PI2 N5 C6 C2 .
PI2 HN5 N5 . .
PI2 C2 N5 O3 .
PI2 C4 C2 H41 .
PI2 H42 C4 . .
PI2 H41 C4 . .
PI2 O3 C2 . .
PI2 C7 C6 N13 .
PI2 O8 C7 . .
PI2 N13 C7 C14 .
PI2 H13 N13 . .
PI2 C14 N13 C15 .
PI2 H14 C14 . .
PI2 C24 C14 O25 .
PI2 H24 C24 . .
PI2 C26 C24 N27 .
PI2 H261 C26 . .
PI2 H262 C26 . .
PI2 N27 C26 C28 .
PI2 H27 N27 . .
PI2 C28 N27 C29 .
PI2 H281 C28 . .
PI2 H282 C28 . .
PI2 C29 C28 C30 .
PI2 H291 C29 . .
PI2 H292 C29 . .
PI2 C30 C29 C31 .
PI2 H30 C30 . .
PI2 C32 C30 H321 .
PI2 H323 C32 . .
PI2 H322 C32 . .
PI2 H321 C32 . .
PI2 C31 C30 H311 .
PI2 H313 C31 . .
PI2 H312 C31 . .
PI2 H311 C31 . .
PI2 O25 C24 H25 .
PI2 H25 O25 . .
PI2 C15 C14 C16 .
PI2 H151 C15 . .
PI2 H152 C15 . .
PI2 C16 C15 C19 .
PI2 C19 C16 C20 .
PI2 H19 C19 . .
PI2 C20 C19 C21 .
PI2 H20 C20 . .
PI2 C21 C20 O22 .
PI2 C18 C21 C17 .
PI2 H18 C18 . .
PI2 C17 C18 H17 .
PI2 H17 C17 . .
PI2 O22 C21 C23 .
PI2 C23 O22 C1 .
PI2 H231 C23 . .
PI2 H232 C23 . .
PI2 C1 C23 H11 .
PI2 H12 C1 . .
PI2 H11 C1 . END
PI2 C1 C4 . ADD
PI2 C16 C17 . 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
PI2 C1 C4 single 1.524 0.020
PI2 C1 C23 single 1.524 0.020
PI2 H11 C1 single 1.092 0.020
PI2 H12 C1 single 1.092 0.020
PI2 O3 C2 double 1.220 0.020
PI2 C4 C2 single 1.510 0.020
PI2 C2 N5 single 1.330 0.020
PI2 H41 C4 single 1.092 0.020
PI2 H42 C4 single 1.092 0.020
PI2 N5 C6 single 1.450 0.020
PI2 HN5 N5 single 1.010 0.020
PI2 C7 C6 single 1.500 0.020
PI2 C6 C9 single 1.524 0.020
PI2 H6 C6 single 1.099 0.020
PI2 O8 C7 double 1.220 0.020
PI2 N13 C7 single 1.330 0.020
PI2 C9 C10 single 1.510 0.020
PI2 H91 C9 single 1.092 0.020
PI2 H92 C9 single 1.092 0.020
PI2 C10 O11 double 1.220 0.020
PI2 N12 C10 single 1.332 0.020
PI2 H121 N12 single 1.010 0.020
PI2 H122 N12 single 1.010 0.020
PI2 C14 N13 single 1.450 0.020
PI2 H13 N13 single 1.010 0.020
PI2 C15 C14 single 1.524 0.020
PI2 C24 C14 single 1.524 0.020
PI2 H14 C14 single 1.099 0.020
PI2 C16 C15 single 1.511 0.020
PI2 H151 C15 single 1.092 0.020
PI2 H152 C15 single 1.092 0.020
PI2 C16 C17 single 1.390 0.020
PI2 C19 C16 double 1.390 0.020
PI2 C17 C18 double 1.390 0.020
PI2 H17 C17 single 1.083 0.020
PI2 C18 C21 single 1.390 0.020
PI2 H18 C18 single 1.083 0.020
PI2 C20 C19 single 1.390 0.020
PI2 H19 C19 single 1.083 0.020
PI2 C21 C20 double 1.390 0.020
PI2 H20 C20 single 1.083 0.020
PI2 O22 C21 single 1.370 0.020
PI2 C23 O22 single 1.426 0.020
PI2 H231 C23 single 1.092 0.020
PI2 H232 C23 single 1.092 0.020
PI2 O25 C24 single 1.432 0.020
PI2 C26 C24 single 1.524 0.020
PI2 H24 C24 single 1.099 0.020
PI2 H25 O25 single 0.967 0.020
PI2 N27 C26 single 1.450 0.020
PI2 H261 C26 single 1.092 0.020
PI2 H262 C26 single 1.092 0.020
PI2 C28 N27 single 1.450 0.020
PI2 H27 N27 single 1.010 0.020
PI2 C29 C28 single 1.524 0.020
PI2 H281 C28 single 1.092 0.020
PI2 H282 C28 single 1.092 0.020
PI2 C30 C29 single 1.524 0.020
PI2 H291 C29 single 1.092 0.020
PI2 H292 C29 single 1.092 0.020
PI2 C31 C30 single 1.524 0.020
PI2 C32 C30 single 1.524 0.020
PI2 H30 C30 single 1.099 0.020
PI2 H311 C31 single 1.059 0.020
PI2 H312 C31 single 1.059 0.020
PI2 H313 C31 single 1.059 0.020
PI2 H321 C32 single 1.059 0.020
PI2 H322 C32 single 1.059 0.020
PI2 H323 C32 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
PI2 O11 C10 N12 123.000 3.000
PI2 O11 C10 C9 120.500 3.000
PI2 N12 C10 C9 116.500 3.000
PI2 C10 N12 H122 120.000 3.000
PI2 C10 N12 H121 120.000 3.000
PI2 H122 N12 H121 120.000 3.000
PI2 C10 C9 H91 109.470 3.000
PI2 C10 C9 H92 109.470 3.000
PI2 C10 C9 C6 109.470 3.000
PI2 H91 C9 H92 107.900 3.000
PI2 H91 C9 C6 109.470 3.000
PI2 H92 C9 C6 109.470 3.000
PI2 C9 C6 H6 108.340 3.000
PI2 C9 C6 N5 110.000 3.000
PI2 C9 C6 C7 109.470 3.000
PI2 H6 C6 N5 108.550 3.000
PI2 H6 C6 C7 108.810 3.000
PI2 N5 C6 C7 111.600 3.000
PI2 C6 N5 HN5 118.500 3.000
PI2 C6 N5 C2 121.500 3.000
PI2 HN5 N5 C2 120.000 3.000
PI2 N5 C2 C4 116.500 3.000
PI2 N5 C2 O3 123.000 3.000
PI2 C4 C2 O3 120.500 3.000
PI2 C2 C4 H42 109.470 3.000
PI2 C2 C4 H41 109.470 3.000
PI2 C2 C4 C1 109.470 3.000
PI2 H42 C4 H41 107.900 3.000
PI2 H42 C4 C1 109.470 3.000
PI2 H41 C4 C1 109.470 3.000
PI2 C6 C7 O8 120.500 3.000
PI2 C6 C7 N13 116.500 3.000
PI2 O8 C7 N13 123.000 3.000
PI2 C7 N13 H13 120.000 3.000
PI2 C7 N13 C14 121.500 3.000
PI2 H13 N13 C14 118.500 3.000
PI2 N13 C14 H14 108.550 3.000
PI2 N13 C14 C24 110.000 3.000
PI2 N13 C14 C15 110.000 3.000
PI2 H14 C14 C24 108.340 3.000
PI2 H14 C14 C15 108.340 3.000
PI2 C24 C14 C15 111.000 3.000
PI2 C14 C24 H24 108.340 3.000
PI2 C14 C24 C26 111.000 3.000
PI2 C14 C24 O25 109.470 3.000
PI2 H24 C24 C26 108.340 3.000
PI2 H24 C24 O25 109.470 3.000
PI2 C26 C24 O25 109.470 3.000
PI2 C24 C26 H261 109.470 3.000
PI2 C24 C26 H262 109.470 3.000
PI2 C24 C26 N27 110.000 3.000
PI2 H261 C26 H262 107.900 3.000
PI2 H261 C26 N27 109.470 3.000
PI2 H262 C26 N27 109.470 3.000
PI2 C26 N27 H27 118.500 3.000
PI2 C26 N27 C28 120.000 3.000
PI2 H27 N27 C28 118.500 3.000
PI2 N27 C28 H281 109.470 3.000
PI2 N27 C28 H282 109.470 3.000
PI2 N27 C28 C29 112.000 3.000
PI2 H281 C28 H282 107.900 3.000
PI2 H281 C28 C29 109.470 3.000
PI2 H282 C28 C29 109.470 3.000
PI2 C28 C29 H291 109.470 3.000
PI2 C28 C29 H292 109.470 3.000
PI2 C28 C29 C30 111.000 3.000
PI2 H291 C29 H292 107.900 3.000
PI2 H291 C29 C30 109.470 3.000
PI2 H292 C29 C30 109.470 3.000
PI2 C29 C30 H30 108.340 3.000
PI2 C29 C30 C32 111.000 3.000
PI2 C29 C30 C31 111.000 3.000
PI2 H30 C30 C32 108.340 3.000
PI2 H30 C30 C31 108.340 3.000
PI2 C32 C30 C31 111.000 3.000
PI2 C30 C32 H323 109.470 3.000
PI2 C30 C32 H322 109.470 3.000
PI2 C30 C32 H321 109.470 3.000
PI2 H323 C32 H322 109.470 3.000
PI2 H323 C32 H321 109.470 3.000
PI2 H322 C32 H321 109.470 3.000
PI2 C30 C31 H313 109.470 3.000
PI2 C30 C31 H312 109.470 3.000
PI2 C30 C31 H311 109.470 3.000
PI2 H313 C31 H312 109.470 3.000
PI2 H313 C31 H311 109.470 3.000
PI2 H312 C31 H311 109.470 3.000
PI2 C24 O25 H25 109.470 3.000
PI2 C14 C15 H151 109.470 3.000
PI2 C14 C15 H152 109.470 3.000
PI2 C14 C15 C16 109.470 3.000
PI2 H151 C15 H152 107.900 3.000
PI2 H151 C15 C16 109.470 3.000
PI2 H152 C15 C16 109.470 3.000
PI2 C15 C16 C19 120.000 3.000
PI2 C15 C16 C17 120.000 3.000
PI2 C19 C16 C17 120.000 3.000
PI2 C16 C19 H19 120.000 3.000
PI2 C16 C19 C20 120.000 3.000
PI2 H19 C19 C20 120.000 3.000
PI2 C19 C20 H20 120.000 3.000
PI2 C19 C20 C21 120.000 3.000
PI2 H20 C20 C21 120.000 3.000
PI2 C20 C21 C18 120.000 3.000
PI2 C20 C21 O22 120.000 3.000
PI2 C18 C21 O22 120.000 3.000
PI2 C21 C18 H18 120.000 3.000
PI2 C21 C18 C17 120.000 3.000
PI2 H18 C18 C17 120.000 3.000
PI2 C18 C17 H17 120.000 3.000
PI2 C18 C17 C16 120.000 3.000
PI2 H17 C17 C16 120.000 3.000
PI2 C21 O22 C23 120.000 3.000
PI2 O22 C23 H231 109.470 3.000
PI2 O22 C23 H232 109.470 3.000
PI2 O22 C23 C1 109.470 3.000
PI2 H231 C23 H232 107.900 3.000
PI2 H231 C23 C1 109.470 3.000
PI2 H232 C23 C1 109.470 3.000
PI2 C23 C1 H12 109.470 3.000
PI2 C23 C1 H11 109.470 3.000
PI2 C23 C1 C4 111.000 3.000
PI2 H12 C1 H11 107.900 3.000
PI2 H12 C1 C4 109.470 3.000
PI2 H11 C1 C4 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
PI2 CONST_1 O11 C10 N12 H121 0.000 0.000 0
PI2 var_1 O11 C10 C9 C6 0.113 20.000 3
PI2 var_2 C10 C9 C6 C7 -179.376 20.000 3
PI2 var_3 C9 C6 N5 C2 109.418 20.000 3
PI2 CONST_2 C6 N5 C2 O3 0.000 0.000 0
PI2 var_4 N5 C2 C4 C1 -121.967 20.000 3
PI2 var_5 C9 C6 C7 N13 -146.826 20.000 3
PI2 CONST_3 C6 C7 N13 C14 180.000 0.000 0
PI2 var_6 C7 N13 C14 C15 138.760 20.000 3
PI2 var_7 N13 C14 C24 O25 -179.851 20.000 3
PI2 var_8 C14 C24 C26 N27 179.998 20.000 3
PI2 var_9 C24 C26 N27 C28 179.989 20.000 3
PI2 var_10 C26 N27 C28 C29 -179.993 20.000 3
PI2 var_11 N27 C28 C29 C30 -179.929 20.000 3
PI2 var_12 C28 C29 C30 C31 -179.967 20.000 3
PI2 var_13 C29 C30 C32 H321 -60.042 20.000 3
PI2 var_14 C29 C30 C31 H311 179.969 20.000 3
PI2 var_15 C14 C24 O25 H25 -60.079 20.000 1
PI2 var_16 N13 C14 C15 C16 -25.853 20.000 3
PI2 var_17 C14 C15 C16 C19 107.959 20.000 2
PI2 CONST_4 C15 C16 C17 C18 180.000 0.000 0
PI2 CONST_5 C15 C16 C19 C20 180.000 0.000 0
PI2 CONST_6 C16 C19 C20 C21 0.000 0.000 0
PI2 CONST_7 C19 C20 C21 O22 180.000 0.000 0
PI2 CONST_8 C20 C21 C18 C17 0.000 0.000 0
PI2 CONST_9 C21 C18 C17 C16 0.000 0.000 0
PI2 var_18 C20 C21 O22 C23 -128.352 20.000 1
PI2 var_19 C21 O22 C23 C1 85.686 20.000 1
PI2 var_20 O22 C23 C1 C4 -141.565 20.000 3
PI2 var_21 C23 C1 C4 C2 109.267 20.000 3
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
PI2 chir_01 C6 N5 C7 C9 positiv
PI2 chir_02 C14 N13 C15 C24 negativ
PI2 chir_03 C24 C14 O25 C26 positiv
PI2 chir_04 C30 C29 C31 C32 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
PI2 plan-1 C2 0.020
PI2 plan-1 O3 0.020
PI2 plan-1 C4 0.020
PI2 plan-1 N5 0.020
PI2 plan-1 HN5 0.020
PI2 plan-2 N5 0.020
PI2 plan-2 C2 0.020
PI2 plan-2 C6 0.020
PI2 plan-2 HN5 0.020
PI2 plan-3 C7 0.020
PI2 plan-3 C6 0.020
PI2 plan-3 O8 0.020
PI2 plan-3 N13 0.020
PI2 plan-3 H13 0.020
PI2 plan-4 C10 0.020
PI2 plan-4 C9 0.020
PI2 plan-4 O11 0.020
PI2 plan-4 N12 0.020
PI2 plan-4 H122 0.020
PI2 plan-4 H121 0.020
PI2 plan-5 N12 0.020
PI2 plan-5 C10 0.020
PI2 plan-5 H121 0.020
PI2 plan-5 H122 0.020
PI2 plan-6 N13 0.020
PI2 plan-6 C7 0.020
PI2 plan-6 C14 0.020
PI2 plan-6 H13 0.020
PI2 plan-7 C16 0.020
PI2 plan-7 C15 0.020
PI2 plan-7 C17 0.020
PI2 plan-7 C19 0.020
PI2 plan-7 C18 0.020
PI2 plan-7 C20 0.020
PI2 plan-7 C21 0.020
PI2 plan-7 H17 0.020
PI2 plan-7 H18 0.020
PI2 plan-7 H19 0.020
PI2 plan-7 H20 0.020
PI2 plan-7 O22 0.020
PI2 plan-8 N27 0.020
PI2 plan-8 C26 0.020
PI2 plan-8 C28 0.020
PI2 plan-8 H27 0.020
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