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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
H5S H5S '(5S)-5-tert-butyl-1-(4-fluoro-3-meth' non-polymer 69 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_H5S
#
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
H5S O38 O OS 0.000 0.000 0.000 0.000
H5S S36 S ST 0.000 -0.729 -1.218 0.029
H5S O37 O OS 0.000 -1.253 -1.788 -1.163
H5S C39 C CH3 0.000 0.159 -2.469 0.995
H5S H39B H H 0.000 1.057 -2.775 0.499
H5S H39A H H 0.000 0.432 -2.090 1.958
H5S H39 H H 0.000 -0.443 -3.341 1.146
H5S N34 N N 0.000 -2.070 -0.870 0.937
H5S C35 C CH2 0.000 -3.321 -1.616 0.765
H5S H35 H H 0.000 -3.443 -2.312 1.598
H5S H35A H H 0.000 -3.283 -2.175 -0.172
H5S C30 C CR6 0.000 -4.486 -0.658 0.735
H5S C18 C CR56 0.000 -5.713 -1.130 0.344
H5S S16 S ST 0.000 -6.312 -2.705 -0.200
H5S O23 O OS 0.000 -5.732 -2.965 -1.471
H5S O22 O OS 0.000 -6.251 -3.597 0.904
H5S N17 N NRD5 0.000 -7.920 -2.320 -0.450
H5S C33 C CH2 0.000 -2.052 0.200 1.947
H5S H33 H H 0.000 -1.052 0.630 2.023
H5S H33A H H 0.000 -2.352 -0.195 2.920
H5S C32 C CH2 0.000 -3.041 1.279 1.507
H5S H32 H H 0.000 -2.613 1.823 0.662
H5S H32A H H 0.000 -3.201 1.968 2.339
H5S C31 C CR6 0.000 -4.355 0.668 1.099
H5S C21 C CR16 0.000 -5.475 1.491 1.079
H5S H21 H H 0.000 -5.376 2.529 1.374
H5S C20 C CR16 0.000 -6.707 1.018 0.694
H5S H20 H H 0.000 -7.564 1.680 0.687
H5S C19 C CR56 0.000 -6.854 -0.323 0.309
H5S C15 C CR5 0.000 -8.043 -1.065 -0.143
H5S C4 C CR5 0.000 -9.352 -0.391 -0.250
H5S C5 C CR5 0.000 -10.396 -0.553 0.609
H5S O13 O OH1 0.000 -10.426 -1.343 1.697
H5S HO13 H H 0.000 -9.627 -1.787 1.940
H5S C3 C CR5 0.000 -9.734 0.559 -1.299
H5S O14 O O 0.000 -9.014 0.910 -2.215
H5S N2 N NR5 0.000 -10.994 0.985 -1.103
H5S C1 C CH1 0.000 -11.513 0.329 0.102
H5S H1 H H 0.000 -11.775 1.081 0.860
H5S C24 C CT 0.000 -12.738 -0.519 -0.245
H5S C27 C CH3 0.000 -12.410 -1.427 -1.432
H5S H27B H H 0.000 -13.257 -2.015 -1.673
H5S H27A H H 0.000 -12.143 -0.834 -2.268
H5S H27 H H 0.000 -11.600 -2.062 -1.179
H5S C26 C CH3 0.000 -13.906 0.398 -0.612
H5S H26B H H 0.000 -14.821 -0.102 -0.424
H5S H26A H H 0.000 -13.860 1.280 -0.028
H5S H26 H H 0.000 -13.847 0.652 -1.639
H5S C25 C CH3 0.000 -13.122 -1.377 0.962
H5S H25B H H 0.000 -13.971 -1.965 0.722
H5S H25A H H 0.000 -12.314 -2.013 1.216
H5S H25 H H 0.000 -13.350 -0.750 1.784
H5S C6 C CH2 0.000 -11.721 1.939 -1.946
H5S H6 H H 0.000 -12.769 1.639 -2.013
H5S H6A H H 0.000 -11.282 1.949 -2.945
H5S C7 C CR6 0.000 -11.629 3.316 -1.341
H5S C12 C CR16 0.000 -12.589 3.741 -0.442
H5S H12 H H 0.000 -13.410 3.085 -0.176
H5S C11 C CR16 0.000 -12.504 5.001 0.117
H5S H11 H H 0.000 -13.251 5.331 0.828
H5S C10 C CR6 0.000 -11.461 5.844 -0.232
H5S F28 F F 0.000 -11.379 7.078 0.311
H5S C9 C CR6 0.000 -10.503 5.419 -1.136
H5S C29 C CH3 0.000 -9.367 6.334 -1.518
H5S H29B H H 0.000 -9.142 6.975 -0.705
H5S H29A H H 0.000 -8.513 5.756 -1.758
H5S H29 H H 0.000 -9.648 6.914 -2.358
H5S C8 C CR16 0.000 -10.588 4.155 -1.690
H5S H8 H H 0.000 -9.840 3.822 -2.399
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
H5S O38 n/a S36 START
H5S S36 O38 N34 .
H5S O37 S36 . .
H5S C39 S36 H39 .
H5S H39B C39 . .
H5S H39A C39 . .
H5S H39 C39 . .
H5S N34 S36 C33 .
H5S C35 N34 C30 .
H5S H35 C35 . .
H5S H35A C35 . .
H5S C30 C35 C18 .
H5S C18 C30 S16 .
H5S S16 C18 N17 .
H5S O23 S16 . .
H5S O22 S16 . .
H5S N17 S16 . .
H5S C33 N34 C32 .
H5S H33 C33 . .
H5S H33A C33 . .
H5S C32 C33 C31 .
H5S H32 C32 . .
H5S H32A C32 . .
H5S C31 C32 C21 .
H5S C21 C31 C20 .
H5S H21 C21 . .
H5S C20 C21 C19 .
H5S H20 C20 . .
H5S C19 C20 C15 .
H5S C15 C19 C4 .
H5S C4 C15 C3 .
H5S C5 C4 O13 .
H5S O13 C5 HO13 .
H5S HO13 O13 . .
H5S C3 C4 N2 .
H5S O14 C3 . .
H5S N2 C3 C6 .
H5S C1 N2 C24 .
H5S H1 C1 . .
H5S C24 C1 C25 .
H5S C27 C24 H27 .
H5S H27B C27 . .
H5S H27A C27 . .
H5S H27 C27 . .
H5S C26 C24 H26 .
H5S H26B C26 . .
H5S H26A C26 . .
H5S H26 C26 . .
H5S C25 C24 H25 .
H5S H25B C25 . .
H5S H25A C25 . .
H5S H25 C25 . .
H5S C6 N2 C7 .
H5S H6 C6 . .
H5S H6A C6 . .
H5S C7 C6 C12 .
H5S C12 C7 C11 .
H5S H12 C12 . .
H5S C11 C12 C10 .
H5S H11 C11 . .
H5S C10 C11 C9 .
H5S F28 C10 . .
H5S C9 C10 C8 .
H5S C29 C9 H29 .
H5S H29B C29 . .
H5S H29A C29 . .
H5S H29 C29 . .
H5S C8 C9 H8 .
H5S H8 C8 . END
H5S C1 C5 . ADD
H5S C7 C8 . ADD
H5S C15 N17 . ADD
H5S C18 C19 . ADD
H5S C30 C31 . 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
H5S C1 C5 single 1.480 0.020
H5S C1 N2 single 1.485 0.020
H5S C24 C1 single 1.524 0.020
H5S C3 C4 single 1.490 0.020
H5S N2 C3 single 1.337 0.020
H5S O14 C3 double 1.285 0.020
H5S C5 C4 double 1.490 0.020
H5S C4 C15 single 1.490 0.020
H5S O13 C5 single 1.480 0.020
H5S C7 C6 single 1.511 0.020
H5S C6 N2 single 1.462 0.020
H5S C7 C8 double 1.390 0.020
H5S C12 C7 single 1.390 0.020
H5S C8 C9 single 1.390 0.020
H5S C9 C10 double 1.487 0.020
H5S C29 C9 single 1.506 0.020
H5S C10 C11 single 1.390 0.020
H5S F28 C10 single 1.345 0.020
H5S C11 C12 double 1.390 0.020
H5S C15 N17 double 1.350 0.020
H5S C15 C19 single 1.490 0.020
H5S N17 S16 single 1.602 0.020
H5S S16 C18 single 1.595 0.020
H5S O22 S16 double 1.436 0.020
H5S O23 S16 double 1.436 0.020
H5S C18 C19 double 1.490 0.020
H5S C18 C30 single 1.490 0.020
H5S C19 C20 single 1.390 0.020
H5S C20 C21 double 1.390 0.020
H5S C21 C31 single 1.390 0.020
H5S C25 C24 single 1.524 0.020
H5S C26 C24 single 1.524 0.020
H5S C27 C24 single 1.524 0.020
H5S C30 C31 double 1.487 0.020
H5S C30 C35 single 1.511 0.020
H5S C31 C32 single 1.511 0.020
H5S C32 C33 single 1.524 0.020
H5S C33 N34 single 1.455 0.020
H5S C35 N34 single 1.455 0.020
H5S N34 S36 single 1.520 0.020
H5S O37 S36 double 1.436 0.020
H5S S36 O38 double 1.436 0.020
H5S C39 S36 single 1.662 0.020
H5S H1 C1 single 1.099 0.020
H5S H6 C6 single 1.092 0.020
H5S H6A C6 single 1.092 0.020
H5S H8 C8 single 1.083 0.020
H5S HO13 O13 single 0.967 0.020
H5S H11 C11 single 1.083 0.020
H5S H12 C12 single 1.083 0.020
H5S H20 C20 single 1.083 0.020
H5S H21 C21 single 1.083 0.020
H5S H25 C25 single 1.059 0.020
H5S H25A C25 single 1.059 0.020
H5S H25B C25 single 1.059 0.020
H5S H26 C26 single 1.059 0.020
H5S H26A C26 single 1.059 0.020
H5S H26B C26 single 1.059 0.020
H5S H27 C27 single 1.059 0.020
H5S H27A C27 single 1.059 0.020
H5S H27B C27 single 1.059 0.020
H5S H29 C29 single 1.059 0.020
H5S H29A C29 single 1.059 0.020
H5S H29B C29 single 1.059 0.020
H5S H32 C32 single 1.092 0.020
H5S H32A C32 single 1.092 0.020
H5S H33 C33 single 1.092 0.020
H5S H33A C33 single 1.092 0.020
H5S H35 C35 single 1.092 0.020
H5S H35A C35 single 1.092 0.020
H5S H39 C39 single 1.059 0.020
H5S H39A C39 single 1.059 0.020
H5S H39B C39 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
H5S O38 S36 O37 109.500 3.000
H5S O38 S36 C39 109.500 3.000
H5S O38 S36 N34 109.500 3.000
H5S O37 S36 C39 109.500 3.000
H5S O37 S36 N34 109.500 3.000
H5S C39 S36 N34 109.500 3.000
H5S S36 C39 H39B 109.500 3.000
H5S S36 C39 H39A 109.500 3.000
H5S S36 C39 H39 109.500 3.000
H5S H39B C39 H39A 109.470 3.000
H5S H39B C39 H39 109.470 3.000
H5S H39A C39 H39 109.470 3.000
H5S S36 N34 C35 120.000 3.000
H5S S36 N34 C33 120.000 3.000
H5S C35 N34 C33 120.000 3.000
H5S N34 C35 H35 109.470 3.000
H5S N34 C35 H35A 109.470 3.000
H5S N34 C35 C30 109.470 3.000
H5S H35 C35 H35A 107.900 3.000
H5S H35 C35 C30 109.470 3.000
H5S H35A C35 C30 109.470 3.000
H5S C35 C30 C18 120.000 3.000
H5S C35 C30 C31 120.000 3.000
H5S C18 C30 C31 120.000 3.000
H5S C30 C18 S16 120.000 3.000
H5S C30 C18 C19 120.000 3.000
H5S S16 C18 C19 120.000 3.000
H5S C18 S16 O23 109.500 3.000
H5S C18 S16 O22 109.500 3.000
H5S C18 S16 N17 109.500 3.000
H5S O23 S16 O22 109.500 3.000
H5S O23 S16 N17 109.500 3.000
H5S O22 S16 N17 109.500 3.000
H5S S16 N17 C15 108.000 3.000
H5S N34 C33 H33 109.470 3.000
H5S N34 C33 H33A 109.470 3.000
H5S N34 C33 C32 105.000 3.000
H5S H33 C33 H33A 107.900 3.000
H5S H33 C33 C32 109.470 3.000
H5S H33A C33 C32 109.470 3.000
H5S C33 C32 H32 109.470 3.000
H5S C33 C32 H32A 109.470 3.000
H5S C33 C32 C31 109.470 3.000
H5S H32 C32 H32A 107.900 3.000
H5S H32 C32 C31 109.470 3.000
H5S H32A C32 C31 109.470 3.000
H5S C32 C31 C21 120.000 3.000
H5S C32 C31 C30 120.000 3.000
H5S C21 C31 C30 120.000 3.000
H5S C31 C21 H21 120.000 3.000
H5S C31 C21 C20 120.000 3.000
H5S H21 C21 C20 120.000 3.000
H5S C21 C20 H20 120.000 3.000
H5S C21 C20 C19 120.000 3.000
H5S H20 C20 C19 120.000 3.000
H5S C20 C19 C15 126.000 3.000
H5S C20 C19 C18 120.000 3.000
H5S C15 C19 C18 108.000 3.000
H5S C19 C15 C4 108.000 3.000
H5S C19 C15 N17 108.000 3.000
H5S C4 C15 N17 108.000 3.000
H5S C15 C4 C5 108.000 3.000
H5S C15 C4 C3 108.000 3.000
H5S C5 C4 C3 108.000 3.000
H5S C4 C5 O13 108.000 3.000
H5S C4 C5 C1 126.000 3.000
H5S O13 C5 C1 108.000 3.000
H5S C5 O13 HO13 120.000 3.000
H5S C4 C3 O14 108.000 3.000
H5S C4 C3 N2 108.000 3.000
H5S O14 C3 N2 108.000 3.000
H5S C3 N2 C1 126.000 3.000
H5S C3 N2 C6 126.000 3.000
H5S C1 N2 C6 108.000 3.000
H5S N2 C1 H1 109.470 3.000
H5S N2 C1 C24 109.500 3.000
H5S N2 C1 C5 109.500 3.000
H5S H1 C1 C24 108.340 3.000
H5S H1 C1 C5 109.470 3.000
H5S C24 C1 C5 109.470 3.000
H5S C1 C24 C27 111.000 3.000
H5S C1 C24 C26 111.000 3.000
H5S C1 C24 C25 111.000 3.000
H5S C27 C24 C26 111.000 3.000
H5S C27 C24 C25 111.000 3.000
H5S C26 C24 C25 111.000 3.000
H5S C24 C27 H27B 109.470 3.000
H5S C24 C27 H27A 109.470 3.000
H5S C24 C27 H27 109.470 3.000
H5S H27B C27 H27A 109.470 3.000
H5S H27B C27 H27 109.470 3.000
H5S H27A C27 H27 109.470 3.000
H5S C24 C26 H26B 109.470 3.000
H5S C24 C26 H26A 109.470 3.000
H5S C24 C26 H26 109.470 3.000
H5S H26B C26 H26A 109.470 3.000
H5S H26B C26 H26 109.470 3.000
H5S H26A C26 H26 109.470 3.000
H5S C24 C25 H25B 109.470 3.000
H5S C24 C25 H25A 109.470 3.000
H5S C24 C25 H25 109.470 3.000
H5S H25B C25 H25A 109.470 3.000
H5S H25B C25 H25 109.470 3.000
H5S H25A C25 H25 109.470 3.000
H5S N2 C6 H6 109.500 3.000
H5S N2 C6 H6A 109.500 3.000
H5S N2 C6 C7 109.500 3.000
H5S H6 C6 H6A 107.900 3.000
H5S H6 C6 C7 109.470 3.000
H5S H6A C6 C7 109.470 3.000
H5S C6 C7 C12 120.000 3.000
H5S C6 C7 C8 120.000 3.000
H5S C12 C7 C8 120.000 3.000
H5S C7 C12 H12 120.000 3.000
H5S C7 C12 C11 120.000 3.000
H5S H12 C12 C11 120.000 3.000
H5S C12 C11 H11 120.000 3.000
H5S C12 C11 C10 120.000 3.000
H5S H11 C11 C10 120.000 3.000
H5S C11 C10 F28 120.000 3.000
H5S C11 C10 C9 120.000 3.000
H5S F28 C10 C9 120.000 3.000
H5S C10 C9 C29 120.000 3.000
H5S C10 C9 C8 120.000 3.000
H5S C29 C9 C8 120.000 3.000
H5S C9 C29 H29B 109.470 3.000
H5S C9 C29 H29A 109.470 3.000
H5S C9 C29 H29 109.470 3.000
H5S H29B C29 H29A 109.470 3.000
H5S H29B C29 H29 109.470 3.000
H5S H29A C29 H29 109.470 3.000
H5S C9 C8 H8 120.000 3.000
H5S C9 C8 C7 120.000 3.000
H5S H8 C8 C7 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
H5S var_1 O38 S36 C39 H39 171.576 20.000 1
H5S var_2 O38 S36 N34 C33 -26.039 20.000 1
H5S var_3 S36 N34 C35 C30 -150.000 20.000 1
H5S var_4 N34 C35 C30 C18 180.000 20.000 2
H5S CONST_1 C35 C30 C31 C32 0.000 0.000 0
H5S CONST_2 C35 C30 C18 S16 0.000 0.000 0
H5S CONST_3 C30 C18 C19 C20 0.000 0.000 0
H5S CONST_4 C30 C18 S16 N17 180.000 0.000 0
H5S CONST_5 C18 S16 N17 C15 0.000 0.000 0
H5S var_5 S36 N34 C33 C32 120.000 20.000 1
H5S var_6 N34 C33 C32 C31 60.000 20.000 3
H5S var_7 C33 C32 C31 C21 150.000 20.000 2
H5S CONST_6 C32 C31 C21 C20 180.000 0.000 0
H5S CONST_7 C31 C21 C20 C19 0.000 0.000 0
H5S CONST_8 C21 C20 C19 C15 180.000 0.000 0
H5S CONST_9 C20 C19 C15 C4 0.000 0.000 0
H5S CONST_10 C19 C15 N17 S16 0.000 0.000 0
H5S CONST_11 C19 C15 C4 C3 0.000 0.000 0
H5S CONST_12 C15 C4 C5 O13 0.000 0.000 0
H5S var_8 C4 C5 O13 HO13 5.062 20.000 1
H5S CONST_13 C15 C4 C3 N2 180.000 0.000 0
H5S CONST_14 C4 C3 N2 C6 180.000 0.000 0
H5S CONST_15 C3 N2 C1 C24 -120.000 0.000 0
H5S CONST_16 N2 C1 C5 C4 0.000 0.000 0
H5S var_9 N2 C1 C24 C25 170.498 20.000 1
H5S var_10 C1 C24 C27 H27 59.969 20.000 1
H5S var_11 C1 C24 C26 H26 85.579 20.000 1
H5S var_12 C1 C24 C25 H25 59.997 20.000 1
H5S var_13 C3 N2 C6 C7 -97.154 20.000 1
H5S var_14 N2 C6 C7 C12 -90.297 20.000 2
H5S CONST_17 C6 C7 C8 C9 180.000 0.000 0
H5S CONST_18 C6 C7 C12 C11 180.000 0.000 0
H5S CONST_19 C7 C12 C11 C10 0.000 0.000 0
H5S CONST_20 C12 C11 C10 C9 0.000 0.000 0
H5S CONST_21 C11 C10 C9 C8 0.000 0.000 0
H5S var_15 C10 C9 C29 H29 -89.985 20.000 1
H5S CONST_22 C10 C9 C8 C7 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
H5S chir_01 C1 C5 N2 C24 negativ
H5S chir_02 S16 N17 C18 O22 negativ
H5S chir_03 C24 C1 C25 C26 negativ
H5S chir_04 S36 N34 O37 O38 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
H5S plan-1 C3 0.020
H5S plan-1 C4 0.020
H5S plan-1 N2 0.020
H5S plan-1 O14 0.020
H5S plan-1 C1 0.020
H5S plan-1 C5 0.020
H5S plan-1 C15 0.020
H5S plan-1 O13 0.020
H5S plan-1 C6 0.020
H5S plan-2 C7 0.020
H5S plan-2 C6 0.020
H5S plan-2 C8 0.020
H5S plan-2 C12 0.020
H5S plan-2 C9 0.020
H5S plan-2 C10 0.020
H5S plan-2 C11 0.020
H5S plan-2 H8 0.020
H5S plan-2 C29 0.020
H5S plan-2 F28 0.020
H5S plan-2 H11 0.020
H5S plan-2 H12 0.020
H5S plan-3 C15 0.020
H5S plan-3 C4 0.020
H5S plan-3 N17 0.020
H5S plan-3 C19 0.020
H5S plan-3 S16 0.020
H5S plan-3 C18 0.020
H5S plan-3 C20 0.020
H5S plan-3 C21 0.020
H5S plan-3 H20 0.020
H5S plan-3 C31 0.020
H5S plan-3 H21 0.020
H5S plan-3 C30 0.020
H5S plan-3 C32 0.020
H5S plan-3 C35 0.020
H5S plan-4 N34 0.020
H5S plan-4 C33 0.020
H5S plan-4 C35 0.020
H5S plan-4 S36 0.020
# ------------------------------------------------------
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