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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
705 705 'N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydrox' non-polymer 70 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_705
#
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
705 O19 O O 0.000 0.000 0.000 0.000
705 C18 C C 0.000 -1.090 -0.514 0.160
705 C20 C CR6 0.000 -1.187 -1.934 0.548
705 C21 C CR16 0.000 -2.439 -2.526 0.733
705 H21 H H 0.000 -3.341 -1.943 0.592
705 C31 C CR6 0.000 -0.025 -2.693 0.732
705 O32 O OH1 0.000 1.194 -2.123 0.555
705 HO32 H H 0.000 1.468 -2.231 -0.366
705 C33 C CR6 0.000 -0.122 -4.032 1.104
705 O34 O OH1 0.000 1.007 -4.768 1.289
705 HO34 H H 0.000 1.260 -5.185 0.454
705 C23 C CR16 0.000 -1.362 -4.614 1.285
705 H23 H H 0.000 -1.432 -5.655 1.574
705 C22 C CR6 0.000 -2.525 -3.863 1.097
705 C24 C CR6 0.000 -3.853 -4.493 1.295
705 C25 C CR16 0.000 -3.943 -5.834 1.661
705 H25 H H 0.000 -3.043 -6.419 1.803
705 C26 C CR16 0.000 -5.181 -6.416 1.844
705 H26 H H 0.000 -5.251 -7.458 2.129
705 C27 C CR16 0.000 -5.015 -3.747 1.108
705 H27 H H 0.000 -4.949 -2.706 0.817
705 C28 C CR16 0.000 -6.249 -4.337 1.293
705 H28 H H 0.000 -7.152 -3.757 1.149
705 C29 C CR6 0.000 -6.333 -5.669 1.663
705 F30 F F 0.000 -7.542 -6.243 1.842
705 N17 N NH1 0.000 -2.211 0.215 -0.017
705 HN17 H H 0.000 -3.117 -0.211 0.116
705 C16 C CH2 0.000 -2.114 1.625 -0.401
705 H16 H H 0.000 -1.592 1.706 -1.357
705 H16A H H 0.000 -1.559 2.173 0.363
705 C15 C C1 0.000 -3.499 2.206 -0.533
705 H15 H H 0.000 -4.219 1.740 -1.184
705 C14 C C1 0.000 -3.826 3.278 0.145
705 H14 H H 0.000 -3.106 3.744 0.797
705 C6 C CH1 0.000 -5.210 3.858 0.014
705 H6 H H 0.000 -5.169 4.838 -0.481
705 O13 O O2 0.000 -6.065 2.958 -0.724
705 C1 C CH1 0.000 -7.413 3.339 -0.372
705 H1 H H 0.000 -7.713 4.239 -0.926
705 C2 C CH1 0.000 -7.357 3.634 1.143
705 H2 H H 0.000 -7.651 2.746 1.720
705 O3 O OH1 0.000 -8.198 4.744 1.467
705 HO3 H H 0.000 -8.104 4.955 2.406
705 C4 C CH1 0.000 -5.875 3.984 1.402
705 H4 H H 0.000 -5.429 3.270 2.109
705 O5 O OH1 0.000 -5.754 5.320 1.896
705 HO5 H H 0.000 -4.818 5.542 1.995
705 N10 N NR5 0.000 -8.342 2.239 -0.644
705 C11 C CR56 0.000 -9.700 2.345 -0.805
705 C12 C CR56 0.000 -10.164 1.040 -1.044
705 N8 N NRD5 0.000 -9.086 0.220 -1.013
705 C9 C CR15 0.000 -8.015 0.923 -0.777
705 H9 H H 0.000 -7.013 0.520 -0.698
705 C35 C CR6 0.000 -11.542 0.852 -1.246
705 N38 N NRD6 0.000 -12.338 1.915 -1.203
705 C39 C CR16 0.000 -11.856 3.123 -0.976
705 H39 H H 0.000 -12.541 3.961 -0.949
705 N40 N NRD6 0.000 -10.573 3.346 -0.780
705 N7 N NH1 0.000 -12.057 -0.410 -1.485
705 HN7 H H 0.000 -11.441 -1.210 -1.516
705 C36 C CH2 0.000 -13.496 -0.586 -1.693
705 H36 H H 0.000 -13.812 -0.003 -2.561
705 H36A H H 0.000 -14.036 -0.242 -0.809
705 C37 C CH2 0.000 -13.799 -2.067 -1.935
705 H37 H H 0.000 -13.482 -2.649 -1.067
705 H37A H H 0.000 -13.257 -2.409 -2.819
705 C41 C CH3 0.000 -15.302 -2.251 -2.153
705 H41B H H 0.000 -15.830 -1.919 -1.295
705 H41A H H 0.000 -15.613 -1.687 -2.995
705 H41 H H 0.000 -15.516 -3.276 -2.320
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
705 O19 n/a C18 START
705 C18 O19 N17 .
705 C20 C18 C31 .
705 C21 C20 H21 .
705 H21 C21 . .
705 C31 C20 C33 .
705 O32 C31 HO32 .
705 HO32 O32 . .
705 C33 C31 C23 .
705 O34 C33 HO34 .
705 HO34 O34 . .
705 C23 C33 C22 .
705 H23 C23 . .
705 C22 C23 C24 .
705 C24 C22 C27 .
705 C25 C24 C26 .
705 H25 C25 . .
705 C26 C25 H26 .
705 H26 C26 . .
705 C27 C24 C28 .
705 H27 C27 . .
705 C28 C27 C29 .
705 H28 C28 . .
705 C29 C28 F30 .
705 F30 C29 . .
705 N17 C18 C16 .
705 HN17 N17 . .
705 C16 N17 C15 .
705 H16 C16 . .
705 H16A C16 . .
705 C15 C16 C14 .
705 H15 C15 . .
705 C14 C15 C6 .
705 H14 C14 . .
705 C6 C14 O13 .
705 H6 C6 . .
705 O13 C6 C1 .
705 C1 O13 N10 .
705 H1 C1 . .
705 C2 C1 C4 .
705 H2 C2 . .
705 O3 C2 HO3 .
705 HO3 O3 . .
705 C4 C2 O5 .
705 H4 C4 . .
705 O5 C4 HO5 .
705 HO5 O5 . .
705 N10 C1 C11 .
705 C11 N10 C12 .
705 C12 C11 C35 .
705 N8 C12 C9 .
705 C9 N8 H9 .
705 H9 C9 . .
705 C35 C12 N7 .
705 N38 C35 C39 .
705 C39 N38 N40 .
705 H39 C39 . .
705 N40 C39 . .
705 N7 C35 C36 .
705 HN7 N7 . .
705 C36 N7 C37 .
705 H36 C36 . .
705 H36A C36 . .
705 C37 C36 C41 .
705 H37 C37 . .
705 H37A C37 . .
705 C41 C37 H41 .
705 H41B C41 . .
705 H41A C41 . .
705 H41 C41 . END
705 C29 C26 . ADD
705 C22 C21 . ADD
705 C6 C4 . ADD
705 N10 C9 . ADD
705 C11 N40 . 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
705 F30 C29 single 1.345 0.020
705 C29 C26 double 1.390 0.020
705 C29 C28 single 1.390 0.020
705 C26 C25 single 1.390 0.020
705 C25 C24 double 1.390 0.020
705 C28 C27 double 1.390 0.020
705 C27 C24 single 1.390 0.020
705 C24 C22 single 1.487 0.020
705 C22 C21 double 1.390 0.020
705 C22 C23 single 1.390 0.020
705 C21 C20 single 1.390 0.020
705 C23 C33 double 1.390 0.020
705 O34 C33 single 1.362 0.020
705 C33 C31 single 1.487 0.020
705 O32 C31 single 1.362 0.020
705 C31 C20 double 1.487 0.020
705 C20 C18 single 1.500 0.020
705 C18 O19 double 1.220 0.020
705 N17 C18 single 1.330 0.020
705 C16 N17 single 1.450 0.020
705 C15 C16 single 1.510 0.020
705 C14 C15 double 1.330 0.020
705 C6 C14 single 1.510 0.020
705 C6 C4 single 1.524 0.020
705 O13 C6 single 1.426 0.020
705 O5 C4 single 1.432 0.020
705 C4 C2 single 1.524 0.020
705 O3 C2 single 1.432 0.020
705 C2 C1 single 1.524 0.020
705 C1 O13 single 1.426 0.020
705 N10 C1 single 1.485 0.020
705 N10 C9 single 1.337 0.020
705 C11 N10 single 1.337 0.020
705 C9 N8 double 1.350 0.020
705 C11 N40 double 1.355 0.020
705 C12 C11 single 1.490 0.020
705 N40 C39 single 1.337 0.020
705 C39 N38 double 1.337 0.020
705 N38 C35 single 1.350 0.020
705 C35 C12 double 1.490 0.020
705 N7 C35 single 1.350 0.020
705 N8 C12 single 1.350 0.020
705 C36 N7 single 1.450 0.020
705 C37 C36 single 1.524 0.020
705 C41 C37 single 1.513 0.020
705 H26 C26 single 1.083 0.020
705 H25 C25 single 1.083 0.020
705 H28 C28 single 1.083 0.020
705 H27 C27 single 1.083 0.020
705 H21 C21 single 1.083 0.020
705 H23 C23 single 1.083 0.020
705 HO34 O34 single 0.967 0.020
705 HO32 O32 single 0.967 0.020
705 HN17 N17 single 1.010 0.020
705 H16 C16 single 1.092 0.020
705 H16A C16 single 1.092 0.020
705 H15 C15 single 1.077 0.020
705 H14 C14 single 1.077 0.020
705 H6 C6 single 1.099 0.020
705 H4 C4 single 1.099 0.020
705 HO5 O5 single 0.967 0.020
705 H2 C2 single 1.099 0.020
705 HO3 O3 single 0.967 0.020
705 H1 C1 single 1.099 0.020
705 H9 C9 single 1.083 0.020
705 H39 C39 single 1.083 0.020
705 HN7 N7 single 1.010 0.020
705 H36 C36 single 1.092 0.020
705 H36A C36 single 1.092 0.020
705 H37 C37 single 1.092 0.020
705 H37A C37 single 1.092 0.020
705 H41 C41 single 1.059 0.020
705 H41A C41 single 1.059 0.020
705 H41B C41 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
705 O19 C18 C20 120.500 3.000
705 O19 C18 N17 123.000 3.000
705 C20 C18 N17 120.000 3.000
705 C18 C20 C21 120.000 3.000
705 C18 C20 C31 120.000 3.000
705 C21 C20 C31 120.000 3.000
705 C20 C21 H21 120.000 3.000
705 C20 C21 C22 120.000 3.000
705 H21 C21 C22 120.000 3.000
705 C20 C31 O32 120.000 3.000
705 C20 C31 C33 120.000 3.000
705 O32 C31 C33 120.000 3.000
705 C31 O32 HO32 109.470 3.000
705 C31 C33 O34 120.000 3.000
705 C31 C33 C23 120.000 3.000
705 O34 C33 C23 120.000 3.000
705 C33 O34 HO34 109.470 3.000
705 C33 C23 H23 120.000 3.000
705 C33 C23 C22 120.000 3.000
705 H23 C23 C22 120.000 3.000
705 C23 C22 C24 120.000 3.000
705 C23 C22 C21 120.000 3.000
705 C24 C22 C21 120.000 3.000
705 C22 C24 C25 120.000 3.000
705 C22 C24 C27 120.000 3.000
705 C25 C24 C27 120.000 3.000
705 C24 C25 H25 120.000 3.000
705 C24 C25 C26 120.000 3.000
705 H25 C25 C26 120.000 3.000
705 C25 C26 H26 120.000 3.000
705 C25 C26 C29 120.000 3.000
705 H26 C26 C29 120.000 3.000
705 C24 C27 H27 120.000 3.000
705 C24 C27 C28 120.000 3.000
705 H27 C27 C28 120.000 3.000
705 C27 C28 H28 120.000 3.000
705 C27 C28 C29 120.000 3.000
705 H28 C28 C29 120.000 3.000
705 C28 C29 F30 120.000 3.000
705 C28 C29 C26 120.000 3.000
705 F30 C29 C26 120.000 3.000
705 C18 N17 HN17 120.000 3.000
705 C18 N17 C16 121.500 3.000
705 HN17 N17 C16 118.500 3.000
705 N17 C16 H16 109.470 3.000
705 N17 C16 H16A 109.470 3.000
705 N17 C16 C15 111.600 3.000
705 H16 C16 H16A 107.900 3.000
705 H16 C16 C15 109.470 3.000
705 H16A C16 C15 109.470 3.000
705 C16 C15 H15 120.000 3.000
705 C16 C15 C14 120.000 3.000
705 H15 C15 C14 120.000 3.000
705 C15 C14 H14 120.000 3.000
705 C15 C14 C6 120.000 3.000
705 H14 C14 C6 120.000 3.000
705 C14 C6 H6 108.810 3.000
705 C14 C6 O13 109.500 3.000
705 C14 C6 C4 109.470 3.000
705 H6 C6 O13 109.470 3.000
705 H6 C6 C4 108.340 3.000
705 O13 C6 C4 109.470 3.000
705 C6 O13 C1 111.800 3.000
705 O13 C1 H1 109.470 3.000
705 O13 C1 C2 109.470 3.000
705 O13 C1 N10 109.470 3.000
705 H1 C1 C2 108.340 3.000
705 H1 C1 N10 109.470 3.000
705 C2 C1 N10 109.470 3.000
705 C1 C2 H2 108.340 3.000
705 C1 C2 O3 109.470 3.000
705 C1 C2 C4 111.000 3.000
705 H2 C2 O3 109.470 3.000
705 H2 C2 C4 108.340 3.000
705 O3 C2 C4 109.470 3.000
705 C2 O3 HO3 109.470 3.000
705 C2 C4 H4 108.340 3.000
705 C2 C4 O5 109.470 3.000
705 C2 C4 C6 111.000 3.000
705 H4 C4 O5 109.470 3.000
705 H4 C4 C6 108.340 3.000
705 O5 C4 C6 109.470 3.000
705 C4 O5 HO5 109.470 3.000
705 C1 N10 C11 126.000 3.000
705 C1 N10 C9 126.000 3.000
705 C11 N10 C9 108.000 3.000
705 N10 C11 C12 108.000 3.000
705 N10 C11 N40 132.000 3.000
705 C12 C11 N40 120.000 3.000
705 C11 C12 N8 108.000 3.000
705 C11 C12 C35 120.000 3.000
705 N8 C12 C35 132.000 3.000
705 C12 N8 C9 108.000 3.000
705 N8 C9 H9 126.000 3.000
705 N8 C9 N10 108.000 3.000
705 H9 C9 N10 126.000 3.000
705 C12 C35 N38 120.000 3.000
705 C12 C35 N7 120.000 3.000
705 N38 C35 N7 120.000 3.000
705 C35 N38 C39 120.000 3.000
705 N38 C39 H39 120.000 3.000
705 N38 C39 N40 120.000 3.000
705 H39 C39 N40 120.000 3.000
705 C39 N40 C11 120.000 3.000
705 C35 N7 HN7 120.000 3.000
705 C35 N7 C36 120.000 3.000
705 HN7 N7 C36 118.500 3.000
705 N7 C36 H36 109.470 3.000
705 N7 C36 H36A 109.470 3.000
705 N7 C36 C37 112.000 3.000
705 H36 C36 H36A 107.900 3.000
705 H36 C36 C37 109.470 3.000
705 H36A C36 C37 109.470 3.000
705 C36 C37 H37 109.470 3.000
705 C36 C37 H37A 109.470 3.000
705 C36 C37 C41 111.000 3.000
705 H37 C37 H37A 107.900 3.000
705 H37 C37 C41 109.470 3.000
705 H37A C37 C41 109.470 3.000
705 C37 C41 H41B 109.470 3.000
705 C37 C41 H41A 109.470 3.000
705 C37 C41 H41 109.470 3.000
705 H41B C41 H41A 109.470 3.000
705 H41B C41 H41 109.470 3.000
705 H41A C41 H41 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
705 var_1 O19 C18 C20 C31 -0.034 20.000 1
705 CONST_1 C18 C20 C21 C22 180.000 0.000 0
705 CONST_2 C18 C20 C31 C33 180.000 0.000 0
705 var_2 C20 C31 O32 HO32 -90.259 20.000 1
705 CONST_3 C20 C31 C33 C23 0.000 0.000 0
705 var_3 C31 C33 O34 HO34 -89.980 20.000 1
705 CONST_4 C31 C33 C23 C22 0.000 0.000 0
705 CONST_5 C33 C23 C22 C24 180.000 0.000 0
705 CONST_6 C23 C22 C21 C20 0.000 0.000 0
705 CONST_7 C23 C22 C24 C27 180.000 0.000 0
705 CONST_8 C22 C24 C25 C26 180.000 0.000 0
705 CONST_9 C24 C25 C26 C29 0.000 0.000 0
705 CONST_10 C22 C24 C27 C28 180.000 0.000 0
705 CONST_11 C24 C27 C28 C29 0.000 0.000 0
705 CONST_12 C27 C28 C29 F30 180.000 0.000 0
705 CONST_13 C28 C29 C26 C25 0.000 0.000 0
705 CONST_14 O19 C18 N17 C16 0.000 0.000 0
705 var_4 C18 N17 C16 C15 -179.995 20.000 3
705 var_5 N17 C16 C15 C14 125.031 20.000 1
705 CONST_15 C16 C15 C14 C6 -179.996 0.000 0
705 var_6 C15 C14 C6 O13 9.581 20.000 1
705 var_7 C14 C6 C4 C2 -150.000 20.000 3
705 var_8 C14 C6 O13 C1 150.000 20.000 1
705 var_9 C6 O13 C1 N10 -150.000 20.000 1
705 var_10 O13 C1 C2 C4 30.000 20.000 3
705 var_11 C1 C2 O3 HO3 -176.058 20.000 1
705 var_12 C1 C2 C4 O5 120.000 20.000 3
705 var_13 C2 C4 O5 HO5 -176.127 20.000 1
705 var_14 O13 C1 N10 C11 -159.897 20.000 1
705 CONST_16 C1 N10 C9 N8 180.000 0.000 0
705 CONST_17 C1 N10 C11 C12 180.000 0.000 0
705 CONST_18 N10 C11 N40 C39 180.000 0.000 0
705 CONST_19 N10 C11 C12 C35 180.000 0.000 0
705 CONST_20 C11 C12 N8 C9 0.000 0.000 0
705 CONST_21 C12 N8 C9 N10 0.000 0.000 0
705 CONST_22 C11 C12 C35 N7 180.000 0.000 0
705 CONST_23 C12 C35 N38 C39 0.000 0.000 0
705 CONST_24 C35 N38 C39 N40 0.000 0.000 0
705 CONST_25 N38 C39 N40 C11 0.000 0.000 0
705 var_15 C12 C35 N7 C36 -179.992 20.000 1
705 var_16 C35 N7 C36 C37 -179.981 20.000 3
705 var_17 N7 C36 C37 C41 -179.998 20.000 3
705 var_18 C36 C37 C41 H41 -179.977 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
705 chir_01 C6 C14 C4 O13 positiv
705 chir_02 C4 C6 O5 C2 negativ
705 chir_03 C2 C4 O3 C1 negativ
705 chir_04 C1 C2 O13 N10 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
705 plan-1 C29 0.020
705 plan-1 F30 0.020
705 plan-1 C26 0.020
705 plan-1 C28 0.020
705 plan-1 C25 0.020
705 plan-1 C27 0.020
705 plan-1 C24 0.020
705 plan-1 H26 0.020
705 plan-1 H25 0.020
705 plan-1 H28 0.020
705 plan-1 H27 0.020
705 plan-1 C22 0.020
705 plan-2 C22 0.020
705 plan-2 C24 0.020
705 plan-2 C21 0.020
705 plan-2 C23 0.020
705 plan-2 C33 0.020
705 plan-2 C31 0.020
705 plan-2 C20 0.020
705 plan-2 H21 0.020
705 plan-2 H23 0.020
705 plan-2 O34 0.020
705 plan-2 O32 0.020
705 plan-2 C18 0.020
705 plan-3 C18 0.020
705 plan-3 C20 0.020
705 plan-3 O19 0.020
705 plan-3 N17 0.020
705 plan-3 HN17 0.020
705 plan-4 N17 0.020
705 plan-4 C18 0.020
705 plan-4 C16 0.020
705 plan-4 HN17 0.020
705 plan-5 C15 0.020
705 plan-5 C16 0.020
705 plan-5 C14 0.020
705 plan-5 H15 0.020
705 plan-5 C6 0.020
705 plan-5 H14 0.020
705 plan-6 N10 0.020
705 plan-6 C1 0.020
705 plan-6 C9 0.020
705 plan-6 C11 0.020
705 plan-6 N8 0.020
705 plan-6 H9 0.020
705 plan-6 N40 0.020
705 plan-6 C12 0.020
705 plan-6 C39 0.020
705 plan-6 N38 0.020
705 plan-6 C35 0.020
705 plan-6 H39 0.020
705 plan-6 N7 0.020
705 plan-6 HN7 0.020
705 plan-7 N7 0.020
705 plan-7 C35 0.020
705 plan-7 C36 0.020
705 plan-7 HN7 0.020
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