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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
3GO 3GO '4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quin' non-polymer 66 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3GO
#
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
3GO N30 N NS 0.000 0.000 0.000 0.000
3GO C29 C CSP 0.000 -0.911 0.407 -0.544
3GO C20 C CR6 0.000 -2.058 0.919 -1.230
3GO C19 C CR16 0.000 -2.347 2.285 -1.191
3GO H19 H H 0.000 -1.703 2.960 -0.641
3GO C18 C CR16 0.000 -3.453 2.773 -1.854
3GO H18 H H 0.000 -3.678 3.832 -1.824
3GO C21 C CR16 0.000 -2.893 0.057 -1.942
3GO H21 H H 0.000 -2.673 -1.003 -1.980
3GO C22 C CR16 0.000 -3.999 0.556 -2.597
3GO H22 H H 0.000 -4.651 -0.113 -3.143
3GO C17 C CR6 0.000 -4.276 1.912 -2.558
3GO C16 C CH2 0.000 -5.484 2.452 -3.281
3GO H16 H H 0.000 -5.859 3.332 -2.755
3GO H16A H H 0.000 -6.263 1.687 -3.309
3GO O15 O O2 0.000 -5.119 2.812 -4.614
3GO C14 C CH2 0.000 -6.198 3.339 -5.390
3GO H14 H H 0.000 -6.587 4.238 -4.907
3GO H14A H H 0.000 -6.992 2.593 -5.462
3GO C13 C CH1 0.000 -5.695 3.688 -6.792
3GO H13 H H 0.000 -4.845 4.383 -6.731
3GO O12 O O2 0.000 -5.314 2.491 -7.503
3GO C32 C CH1 0.000 -6.834 4.303 -7.635
3GO H32 H H 0.000 -7.813 3.982 -7.252
3GO O33 O OH1 0.000 -6.741 5.729 -7.639
3GO HO33 H H 0.000 -7.424 6.094 -8.219
3GO C31 C CH1 0.000 -6.597 3.741 -9.054
3GO H31 H H 0.000 -7.457 3.139 -9.379
3GO O34 O OH1 0.000 -6.351 4.802 -9.978
3GO HO34 H H 0.000 -7.145 5.346 -10.061
3GO C11 C CH1 0.000 -5.342 2.853 -8.901
3GO H11 H H 0.000 -4.438 3.418 -9.168
3GO N5 N NR5 0.000 -5.459 1.655 -9.736
3GO C9 C CR56 0.000 -6.295 0.585 -9.513
3GO N3 N NRD6 0.000 -7.191 0.277 -8.582
3GO C2 C CR16 0.000 -7.851 -0.862 -8.637
3GO H2 H H 0.000 -8.574 -1.083 -7.861
3GO N1 N NRD6 0.000 -7.665 -1.743 -9.602
3GO C4 C CR6 0.000 -6.789 -1.519 -10.577
3GO N10 N NH2 0.000 -6.600 -2.450 -11.586
3GO HN1A H H 0.000 -7.129 -3.317 -11.595
3GO HN10 H H 0.000 -5.930 -2.276 -12.330
3GO C8 C CR56 0.000 -6.061 -0.319 -10.561
3GO N7 N NRD5 0.000 -5.114 0.230 -11.363
3GO C6 C CR5 0.000 -4.760 1.396 -10.882
3GO N23 N NH1 0.000 -3.818 2.233 -11.444
3GO HN23 H H 0.000 -3.603 3.118 -11.007
3GO C24 C CH2 0.000 -3.128 1.839 -12.676
3GO H24 H H 0.000 -3.861 1.694 -13.472
3GO H24A H H 0.000 -2.587 0.907 -12.507
3GO C25 C CR6 0.000 -2.158 2.921 -13.076
3GO C28 C CR16 0.000 -0.878 2.879 -12.613
3GO H28 H H 0.000 -0.560 2.074 -11.962
3GO C26 C CR16 0.000 -2.582 3.949 -13.914
3GO H26 H H 0.000 -3.606 3.960 -14.267
3GO C27 C CR16 0.000 -1.731 4.941 -14.295
3GO H27 H H 0.000 -2.077 5.733 -14.948
3GO C36 C CR66 0.000 -0.401 4.933 -13.839
3GO C35 C CR66 0.000 0.027 3.886 -12.986
3GO N37 N NRD6 0.000 0.457 5.894 -14.195
3GO C38 C CR16 0.000 1.698 5.890 -13.773
3GO H38 H H 0.000 2.364 6.685 -14.086
3GO C39 C CR16 0.000 2.184 4.891 -12.933
3GO H39 H H 0.000 3.214 4.916 -12.599
3GO C40 C CR16 0.000 1.359 3.879 -12.530
3GO H40 H H 0.000 1.719 3.094 -11.877
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
3GO N30 n/a C29 START
3GO C29 N30 C20 .
3GO C20 C29 C21 .
3GO C19 C20 C18 .
3GO H19 C19 . .
3GO C18 C19 H18 .
3GO H18 C18 . .
3GO C21 C20 C22 .
3GO H21 C21 . .
3GO C22 C21 C17 .
3GO H22 C22 . .
3GO C17 C22 C16 .
3GO C16 C17 O15 .
3GO H16 C16 . .
3GO H16A C16 . .
3GO O15 C16 C14 .
3GO C14 O15 C13 .
3GO H14 C14 . .
3GO H14A C14 . .
3GO C13 C14 C32 .
3GO H13 C13 . .
3GO O12 C13 . .
3GO C32 C13 C31 .
3GO H32 C32 . .
3GO O33 C32 HO33 .
3GO HO33 O33 . .
3GO C31 C32 C11 .
3GO H31 C31 . .
3GO O34 C31 HO34 .
3GO HO34 O34 . .
3GO C11 C31 N5 .
3GO H11 C11 . .
3GO N5 C11 C6 .
3GO C9 N5 C8 .
3GO N3 C9 C2 .
3GO C2 N3 N1 .
3GO H2 C2 . .
3GO N1 C2 C4 .
3GO C4 N1 N10 .
3GO N10 C4 HN10 .
3GO HN1A N10 . .
3GO HN10 N10 . .
3GO C8 C9 N7 .
3GO N7 C8 . .
3GO C6 N5 N23 .
3GO N23 C6 C24 .
3GO HN23 N23 . .
3GO C24 N23 C25 .
3GO H24 C24 . .
3GO H24A C24 . .
3GO C25 C24 C26 .
3GO C28 C25 H28 .
3GO H28 C28 . .
3GO C26 C25 C27 .
3GO H26 C26 . .
3GO C27 C26 C36 .
3GO H27 C27 . .
3GO C36 C27 N37 .
3GO C35 C36 . .
3GO N37 C36 C38 .
3GO C38 N37 C39 .
3GO H38 C38 . .
3GO C39 C38 C40 .
3GO H39 C39 . .
3GO C40 C39 H40 .
3GO H40 C40 . END
3GO C28 C35 . ADD
3GO C35 C40 . ADD
3GO C6 N7 . ADD
3GO C8 C4 . ADD
3GO C11 O12 . ADD
3GO C17 C18 . 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
3GO C28 C35 double 1.390 0.020
3GO C28 C25 single 1.390 0.020
3GO C35 C40 single 1.390 0.020
3GO C35 C36 single 1.490 0.020
3GO C40 C39 double 1.390 0.020
3GO C39 C38 single 1.390 0.020
3GO C38 N37 double 1.337 0.020
3GO N37 C36 single 1.350 0.020
3GO C36 C27 double 1.390 0.020
3GO C27 C26 single 1.390 0.020
3GO C26 C25 double 1.390 0.020
3GO C25 C24 single 1.511 0.020
3GO C24 N23 single 1.450 0.020
3GO N23 C6 single 1.350 0.020
3GO C6 N7 double 1.350 0.020
3GO C6 N5 single 1.337 0.020
3GO N7 C8 single 1.350 0.020
3GO C8 C4 double 1.490 0.020
3GO C8 C9 single 1.490 0.020
3GO N10 C4 single 1.355 0.020
3GO C4 N1 single 1.350 0.020
3GO N1 C2 double 1.337 0.020
3GO C2 N3 single 1.337 0.020
3GO N3 C9 double 1.355 0.020
3GO C9 N5 single 1.337 0.020
3GO N5 C11 single 1.485 0.020
3GO C11 O12 single 1.426 0.020
3GO C11 C31 single 1.524 0.020
3GO O12 C13 single 1.426 0.020
3GO O34 C31 single 1.432 0.020
3GO C31 C32 single 1.524 0.020
3GO O33 C32 single 1.432 0.020
3GO C32 C13 single 1.524 0.020
3GO C13 C14 single 1.524 0.020
3GO C14 O15 single 1.426 0.020
3GO O15 C16 single 1.426 0.020
3GO C16 C17 single 1.511 0.020
3GO C17 C18 double 1.390 0.020
3GO C17 C22 single 1.390 0.020
3GO C18 C19 single 1.390 0.020
3GO C19 C20 double 1.390 0.020
3GO C20 C29 single 1.285 0.020
3GO C21 C20 single 1.390 0.020
3GO C29 N30 triple 1.158 0.020
3GO C22 C21 double 1.390 0.020
3GO H28 C28 single 1.083 0.020
3GO H40 C40 single 1.083 0.020
3GO H39 C39 single 1.083 0.020
3GO H38 C38 single 1.083 0.020
3GO H27 C27 single 1.083 0.020
3GO H26 C26 single 1.083 0.020
3GO H24 C24 single 1.092 0.020
3GO H24A C24 single 1.092 0.020
3GO HN23 N23 single 1.010 0.020
3GO HN10 N10 single 1.010 0.020
3GO HN1A N10 single 1.010 0.020
3GO H2 C2 single 1.083 0.020
3GO H11 C11 single 1.099 0.020
3GO H31 C31 single 1.099 0.020
3GO HO34 O34 single 0.967 0.020
3GO H32 C32 single 1.099 0.020
3GO HO33 O33 single 0.967 0.020
3GO H13 C13 single 1.099 0.020
3GO H14 C14 single 1.092 0.020
3GO H14A C14 single 1.092 0.020
3GO H16 C16 single 1.092 0.020
3GO H16A C16 single 1.092 0.020
3GO H18 C18 single 1.083 0.020
3GO H19 C19 single 1.083 0.020
3GO H21 C21 single 1.083 0.020
3GO H22 C22 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
3GO N30 C29 C20 180.000 3.000
3GO C29 C20 C19 120.000 3.000
3GO C29 C20 C21 120.000 3.000
3GO C19 C20 C21 120.000 3.000
3GO C20 C19 H19 120.000 3.000
3GO C20 C19 C18 120.000 3.000
3GO H19 C19 C18 120.000 3.000
3GO C19 C18 H18 120.000 3.000
3GO C19 C18 C17 120.000 3.000
3GO H18 C18 C17 120.000 3.000
3GO C20 C21 H21 120.000 3.000
3GO C20 C21 C22 120.000 3.000
3GO H21 C21 C22 120.000 3.000
3GO C21 C22 H22 120.000 3.000
3GO C21 C22 C17 120.000 3.000
3GO H22 C22 C17 120.000 3.000
3GO C22 C17 C16 120.000 3.000
3GO C22 C17 C18 120.000 3.000
3GO C16 C17 C18 120.000 3.000
3GO C17 C16 H16 109.470 3.000
3GO C17 C16 H16A 109.470 3.000
3GO C17 C16 O15 109.470 3.000
3GO H16 C16 H16A 107.900 3.000
3GO H16 C16 O15 109.470 3.000
3GO H16A C16 O15 109.470 3.000
3GO C16 O15 C14 111.800 3.000
3GO O15 C14 H14 109.470 3.000
3GO O15 C14 H14A 109.470 3.000
3GO O15 C14 C13 109.470 3.000
3GO H14 C14 H14A 107.900 3.000
3GO H14 C14 C13 109.470 3.000
3GO H14A C14 C13 109.470 3.000
3GO C14 C13 H13 108.340 3.000
3GO C14 C13 O12 109.470 3.000
3GO C14 C13 C32 111.000 3.000
3GO H13 C13 O12 109.470 3.000
3GO H13 C13 C32 108.340 3.000
3GO O12 C13 C32 109.470 3.000
3GO C13 O12 C11 111.800 3.000
3GO C13 C32 H32 108.340 3.000
3GO C13 C32 O33 109.470 3.000
3GO C13 C32 C31 111.000 3.000
3GO H32 C32 O33 109.470 3.000
3GO H32 C32 C31 108.340 3.000
3GO O33 C32 C31 109.470 3.000
3GO C32 O33 HO33 109.470 3.000
3GO C32 C31 H31 108.340 3.000
3GO C32 C31 O34 109.470 3.000
3GO C32 C31 C11 111.000 3.000
3GO H31 C31 O34 109.470 3.000
3GO H31 C31 C11 108.340 3.000
3GO O34 C31 C11 109.470 3.000
3GO C31 O34 HO34 109.470 3.000
3GO C31 C11 H11 108.340 3.000
3GO C31 C11 N5 109.470 3.000
3GO C31 C11 O12 109.470 3.000
3GO H11 C11 N5 109.470 3.000
3GO H11 C11 O12 109.470 3.000
3GO N5 C11 O12 109.470 3.000
3GO C11 N5 C9 126.000 3.000
3GO C11 N5 C6 126.000 3.000
3GO C9 N5 C6 108.000 3.000
3GO N5 C9 N3 132.000 3.000
3GO N5 C9 C8 108.000 3.000
3GO N3 C9 C8 120.000 3.000
3GO C9 N3 C2 120.000 3.000
3GO N3 C2 H2 120.000 3.000
3GO N3 C2 N1 120.000 3.000
3GO H2 C2 N1 120.000 3.000
3GO C2 N1 C4 120.000 3.000
3GO N1 C4 N10 120.000 3.000
3GO N1 C4 C8 120.000 3.000
3GO N10 C4 C8 120.000 3.000
3GO C4 N10 HN1A 120.000 3.000
3GO C4 N10 HN10 120.000 3.000
3GO HN1A N10 HN10 120.000 3.000
3GO C9 C8 N7 108.000 3.000
3GO C9 C8 C4 120.000 3.000
3GO N7 C8 C4 132.000 3.000
3GO C8 N7 C6 108.000 3.000
3GO N5 C6 N23 108.000 3.000
3GO N5 C6 N7 108.000 3.000
3GO N23 C6 N7 108.000 3.000
3GO C6 N23 HN23 120.000 3.000
3GO C6 N23 C24 120.000 3.000
3GO HN23 N23 C24 118.500 3.000
3GO N23 C24 H24 109.470 3.000
3GO N23 C24 H24A 109.470 3.000
3GO N23 C24 C25 109.500 3.000
3GO H24 C24 H24A 107.900 3.000
3GO H24 C24 C25 109.470 3.000
3GO H24A C24 C25 109.470 3.000
3GO C24 C25 C28 120.000 3.000
3GO C24 C25 C26 120.000 3.000
3GO C28 C25 C26 120.000 3.000
3GO C25 C28 H28 120.000 3.000
3GO C25 C28 C35 120.000 3.000
3GO H28 C28 C35 120.000 3.000
3GO C25 C26 H26 120.000 3.000
3GO C25 C26 C27 120.000 3.000
3GO H26 C26 C27 120.000 3.000
3GO C26 C27 H27 120.000 3.000
3GO C26 C27 C36 120.000 3.000
3GO H27 C27 C36 120.000 3.000
3GO C27 C36 C35 120.000 3.000
3GO C27 C36 N37 120.000 3.000
3GO C35 C36 N37 120.000 3.000
3GO C36 C35 C28 120.000 3.000
3GO C36 C35 C40 120.000 3.000
3GO C28 C35 C40 120.000 3.000
3GO C36 N37 C38 120.000 3.000
3GO N37 C38 H38 120.000 3.000
3GO N37 C38 C39 120.000 3.000
3GO H38 C38 C39 120.000 3.000
3GO C38 C39 H39 120.000 3.000
3GO C38 C39 C40 120.000 3.000
3GO H39 C39 C40 120.000 3.000
3GO C39 C40 H40 120.000 3.000
3GO C39 C40 C35 120.000 3.000
3GO H40 C40 C35 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
3GO var_1 N30 C29 C20 C21 76.364 20.000 1
3GO CONST_1 C29 C20 C19 C18 180.000 0.000 0
3GO CONST_2 C20 C19 C18 C17 0.000 0.000 0
3GO CONST_3 C29 C20 C21 C22 180.000 0.000 0
3GO CONST_4 C20 C21 C22 C17 0.000 0.000 0
3GO CONST_5 C21 C22 C17 C16 180.000 0.000 0
3GO CONST_6 C22 C17 C18 C19 0.000 0.000 0
3GO var_2 C22 C17 C16 O15 -90.230 20.000 2
3GO var_3 C17 C16 O15 C14 -179.967 20.000 1
3GO var_4 C16 O15 C14 C13 179.992 20.000 1
3GO var_5 O15 C14 C13 C32 -178.173 20.000 3
3GO var_6 C14 C13 O12 C11 150.000 20.000 1
3GO var_7 C14 C13 C32 C31 -150.000 20.000 3
3GO var_8 C13 C32 O33 HO33 176.141 20.000 1
3GO var_9 C13 C32 C31 C11 0.000 20.000 3
3GO var_10 C32 C31 O34 HO34 -65.297 20.000 1
3GO var_11 C32 C31 C11 N5 150.000 20.000 3
3GO var_12 C31 C11 O12 C13 -30.000 20.000 1
3GO var_13 C31 C11 N5 C6 108.125 20.000 1
3GO CONST_7 C11 N5 C9 C8 180.000 0.000 0
3GO CONST_8 N5 C9 N3 C2 180.000 0.000 0
3GO CONST_9 C9 N3 C2 N1 0.000 0.000 0
3GO CONST_10 N3 C2 N1 C4 0.000 0.000 0
3GO CONST_11 C2 N1 C4 N10 180.000 0.000 0
3GO CONST_12 N1 C4 N10 HN10 -179.998 0.000 0
3GO CONST_13 N5 C9 C8 N7 0.000 0.000 0
3GO CONST_14 C9 C8 C4 N1 0.000 0.000 0
3GO CONST_15 C9 C8 N7 C6 0.000 0.000 0
3GO CONST_16 C11 N5 C6 N23 0.000 0.000 0
3GO CONST_17 N5 C6 N7 C8 0.000 0.000 0
3GO var_14 N5 C6 N23 C24 179.681 20.000 1
3GO var_15 C6 N23 C24 C25 -179.985 20.000 3
3GO var_16 N23 C24 C25 C26 -89.950 20.000 2
3GO CONST_18 C24 C25 C28 C35 180.000 0.000 0
3GO CONST_19 C25 C28 C35 C36 0.000 0.000 0
3GO CONST_20 C24 C25 C26 C27 180.000 0.000 0
3GO CONST_21 C25 C26 C27 C36 0.000 0.000 0
3GO CONST_22 C26 C27 C36 N37 180.000 0.000 0
3GO CONST_23 C27 C36 C35 C28 0.000 0.000 0
3GO CONST_24 C36 C35 C40 C39 0.000 0.000 0
3GO CONST_25 C27 C36 N37 C38 180.000 0.000 0
3GO CONST_26 C36 N37 C38 C39 0.000 0.000 0
3GO CONST_27 N37 C38 C39 C40 0.000 0.000 0
3GO CONST_28 C38 C39 C40 C35 0.000 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
3GO chir_01 C11 N5 O12 C31 positiv
3GO chir_02 C31 C11 O34 C32 positiv
3GO chir_03 C32 C31 O33 C13 positiv
3GO chir_04 C13 O12 C32 C14 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
3GO plan-1 C28 0.020
3GO plan-1 C35 0.020
3GO plan-1 C25 0.020
3GO plan-1 H28 0.020
3GO plan-1 C27 0.020
3GO plan-1 C26 0.020
3GO plan-1 C40 0.020
3GO plan-1 C36 0.020
3GO plan-1 C39 0.020
3GO plan-1 C38 0.020
3GO plan-1 N37 0.020
3GO plan-1 H40 0.020
3GO plan-1 H39 0.020
3GO plan-1 H38 0.020
3GO plan-1 H27 0.020
3GO plan-1 H26 0.020
3GO plan-1 C24 0.020
3GO plan-2 N23 0.020
3GO plan-2 C24 0.020
3GO plan-2 C6 0.020
3GO plan-2 HN23 0.020
3GO plan-3 C6 0.020
3GO plan-3 N23 0.020
3GO plan-3 N7 0.020
3GO plan-3 N5 0.020
3GO plan-3 C8 0.020
3GO plan-3 C4 0.020
3GO plan-3 C9 0.020
3GO plan-3 N1 0.020
3GO plan-3 C2 0.020
3GO plan-3 N3 0.020
3GO plan-3 N10 0.020
3GO plan-3 H2 0.020
3GO plan-3 C11 0.020
3GO plan-3 HN23 0.020
3GO plan-3 HN1A 0.020
3GO plan-3 HN10 0.020
3GO plan-4 N10 0.020
3GO plan-4 C4 0.020
3GO plan-4 HN10 0.020
3GO plan-4 HN1A 0.020
3GO plan-5 C17 0.020
3GO plan-5 C16 0.020
3GO plan-5 C18 0.020
3GO plan-5 C22 0.020
3GO plan-5 C19 0.020
3GO plan-5 C20 0.020
3GO plan-5 C21 0.020
3GO plan-5 H18 0.020
3GO plan-5 H19 0.020
3GO plan-5 C29 0.020
3GO plan-5 H21 0.020
3GO plan-5 H22 0.020
# ------------------------------------------------------
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