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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
SN3 SN3 '. ' non-polymer 87 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SN3
#
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
SN3 O43 O O 0.000 0.000 0.000 0.000
SN3 C33 C C 0.000 -0.602 -0.634 0.841
SN3 C34 C CH1 0.000 -0.249 -2.077 1.094
SN3 H34 H H 0.000 -0.019 -2.217 2.160
SN3 C37 C CH2 0.000 -1.432 -2.967 0.706
SN3 H371 H H 0.000 -1.604 -2.894 -0.370
SN3 H372 H H 0.000 -2.325 -2.636 1.240
SN3 O38 O O2 0.000 -1.142 -4.322 1.054
SN3 S39 S ST 0.000 -2.256 -5.300 0.711
SN3 O41 O OS 0.000 -1.894 -6.543 1.297
SN3 O42 O OS 0.000 -3.478 -4.634 0.997
SN3 O40 O OH1 0.000 -2.223 -5.511 -0.796
SN3 HO40 H H 0.000 -2.862 -6.100 -1.182
SN3 O35 O O2 0.000 0.892 -2.433 0.309
SN3 C36 C CH3 0.000 1.710 -3.444 0.900
SN3 H363 H H 0.000 1.138 -4.325 1.038
SN3 H362 H H 0.000 2.530 -3.652 0.262
SN3 H361 H H 0.000 2.069 -3.106 1.837
SN3 N32 N NH1 0.000 -1.587 -0.046 1.549
SN3 HN32 H H 0.000 -2.088 -0.574 2.249
SN3 C26 C CH1 0.000 -1.930 1.356 1.304
SN3 H26 H H 0.000 -1.810 1.581 0.235
SN3 C27 C CH1 0.000 -1.004 2.259 2.122
SN3 H27 H H 0.000 -1.023 1.946 3.175
SN3 CL31 CL CL 0.000 -1.562 3.968 1.992
SN3 C28 C CH1 0.000 0.424 2.146 1.583
SN3 H28 H H 0.000 0.734 1.091 1.582
SN3 C30 C CH3 0.000 1.370 2.954 2.474
SN3 H303 H H 0.000 2.343 2.948 2.055
SN3 H302 H H 0.000 1.023 3.952 2.545
SN3 H301 H H 0.000 1.401 2.523 3.441
SN3 C29 C CH3 0.000 0.476 2.695 0.155
SN3 H293 H H 0.000 0.178 3.712 0.156
SN3 H292 H H 0.000 1.464 2.618 -0.219
SN3 H291 H H 0.000 -0.179 2.137 -0.463
SN3 C24 C C 0.000 -3.359 1.602 1.713
SN3 O25 O O 0.000 -3.919 0.828 2.459
SN3 N8 N N 0.000 -4.016 2.683 1.246
SN3 C4 C CH1 0.000 -3.428 3.787 0.483
SN3 H4 H H 0.000 -3.084 4.554 1.192
SN3 C5 C CH2 0.000 -2.250 3.359 -0.362
SN3 H51 H H 0.000 -1.525 2.857 0.282
SN3 H52 H H 0.000 -1.793 4.250 -0.798
SN3 C6 C CH1 0.000 -2.686 2.409 -1.478
SN3 H6 H H 0.000 -3.137 1.507 -1.042
SN3 O7 O OH1 0.000 -1.553 2.046 -2.270
SN3 HO7 H H 0.000 -1.835 1.458 -2.984
SN3 C1 C CH1 0.000 -3.717 3.131 -2.353
SN3 H1 H H 0.000 -3.286 4.066 -2.737
SN3 O46 O OH1 0.000 -4.090 2.288 -3.446
SN3 HO46 H H 0.000 -3.310 2.093 -3.982
SN3 C9 C CH1 0.000 -5.453 2.963 1.415
SN3 H9 H H 0.000 -5.693 3.064 2.483
SN3 C10 C CH2 0.000 -5.749 4.290 0.682
SN3 H101 H H 0.000 -5.715 5.156 1.346
SN3 H102 H H 0.000 -6.703 4.276 0.151
SN3 C3 C CH1 0.000 -4.581 4.378 -0.349
SN3 H3 H H 0.000 -4.383 5.407 -0.681
SN3 C2 C CH2 0.000 -4.946 3.443 -1.503
SN3 H22 H H 0.000 -5.705 3.927 -2.122
SN3 H21 H H 0.000 -5.350 2.516 -1.091
SN3 C11 C C 0.000 -6.268 1.850 0.809
SN3 O23 O O 0.000 -5.712 0.884 0.329
SN3 N12 N NH1 0.000 -7.613 1.927 0.798
SN3 HN12 H H 0.000 -8.073 2.764 1.127
SN3 C13 C CH2 0.000 -8.409 0.797 0.310
SN3 H131 H H 0.000 -8.134 -0.105 0.859
SN3 H132 H H 0.000 -8.213 0.648 -0.754
SN3 C14 C CH2 0.000 -9.895 1.092 0.520
SN3 H141 H H 0.000 -10.168 1.995 -0.029
SN3 H142 H H 0.000 -10.090 1.241 1.584
SN3 C15 C C 0.000 -10.713 -0.070 0.016
SN3 C19 C C1 0.000 -11.144 -1.055 0.753
SN3 H192 H H 0.000 -10.966 -1.158 1.811
SN3 C18 C CH2 0.000 -11.928 -2.028 -0.088
SN3 H181 H H 0.000 -12.958 -2.101 0.267
SN3 H182 H H 0.000 -11.465 -3.017 -0.063
SN3 N17 N N 0.000 -11.917 -1.515 -1.465
SN3 C16 C CH2 0.000 -11.145 -0.265 -1.413
SN3 H162 H H 0.000 -11.761 0.580 -1.727
SN3 H161 H H 0.000 -10.264 -0.331 -2.055
SN3 C20 C C 0.000 -12.506 -2.084 -2.569
SN3 N22 N NH2 0.000 -13.199 -3.266 -2.447
SN3 H222 H H 0.000 -13.640 -3.697 -3.257
SN3 H221 H H 0.000 -13.283 -3.730 -1.545
SN3 N21 N N 0.000 -12.409 -1.503 -3.732
SN3 HN21 H H 0.000 -12.816 -1.890 -4.513
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
SN3 O43 n/a C33 START
SN3 C33 O43 N32 .
SN3 C34 C33 O35 .
SN3 H34 C34 . .
SN3 C37 C34 O38 .
SN3 H371 C37 . .
SN3 H372 C37 . .
SN3 O38 C37 S39 .
SN3 S39 O38 O40 .
SN3 O41 S39 . .
SN3 O42 S39 . .
SN3 O40 S39 HO40 .
SN3 HO40 O40 . .
SN3 O35 C34 C36 .
SN3 C36 O35 H361 .
SN3 H363 C36 . .
SN3 H362 C36 . .
SN3 H361 C36 . .
SN3 N32 C33 C26 .
SN3 HN32 N32 . .
SN3 C26 N32 C24 .
SN3 H26 C26 . .
SN3 C27 C26 C28 .
SN3 H27 C27 . .
SN3 CL31 C27 . .
SN3 C28 C27 C29 .
SN3 H28 C28 . .
SN3 C30 C28 H301 .
SN3 H303 C30 . .
SN3 H302 C30 . .
SN3 H301 C30 . .
SN3 C29 C28 H291 .
SN3 H293 C29 . .
SN3 H292 C29 . .
SN3 H291 C29 . .
SN3 C24 C26 N8 .
SN3 O25 C24 . .
SN3 N8 C24 C9 .
SN3 C4 N8 C5 .
SN3 H4 C4 . .
SN3 C5 C4 C6 .
SN3 H51 C5 . .
SN3 H52 C5 . .
SN3 C6 C5 C1 .
SN3 H6 C6 . .
SN3 O7 C6 HO7 .
SN3 HO7 O7 . .
SN3 C1 C6 O46 .
SN3 H1 C1 . .
SN3 O46 C1 HO46 .
SN3 HO46 O46 . .
SN3 C9 N8 C11 .
SN3 H9 C9 . .
SN3 C10 C9 C3 .
SN3 H101 C10 . .
SN3 H102 C10 . .
SN3 C3 C10 C2 .
SN3 H3 C3 . .
SN3 C2 C3 H21 .
SN3 H22 C2 . .
SN3 H21 C2 . .
SN3 C11 C9 N12 .
SN3 O23 C11 . .
SN3 N12 C11 C13 .
SN3 HN12 N12 . .
SN3 C13 N12 C14 .
SN3 H131 C13 . .
SN3 H132 C13 . .
SN3 C14 C13 C15 .
SN3 H141 C14 . .
SN3 H142 C14 . .
SN3 C15 C14 C19 .
SN3 C19 C15 C18 .
SN3 H192 C19 . .
SN3 C18 C19 N17 .
SN3 H181 C18 . .
SN3 H182 C18 . .
SN3 N17 C18 C20 .
SN3 C16 N17 H161 .
SN3 H162 C16 . .
SN3 H161 C16 . .
SN3 C20 N17 N21 .
SN3 N22 C20 H221 .
SN3 H222 N22 . .
SN3 H221 N22 . .
SN3 N21 C20 HN21 .
SN3 HN21 N21 . END
SN3 C1 C2 . ADD
SN3 C3 C4 . ADD
SN3 C15 C16 . 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
SN3 C1 C2 single 1.524 0.020
SN3 C1 C6 single 1.524 0.020
SN3 O46 C1 single 1.432 0.020
SN3 H1 C1 single 1.099 0.020
SN3 C2 C3 single 1.524 0.020
SN3 H21 C2 single 1.092 0.020
SN3 H22 C2 single 1.092 0.020
SN3 C3 C4 single 1.524 0.020
SN3 C3 C10 single 1.524 0.020
SN3 H3 C3 single 1.099 0.020
SN3 C5 C4 single 1.524 0.020
SN3 C4 N8 single 1.455 0.020
SN3 H4 C4 single 1.099 0.020
SN3 C6 C5 single 1.524 0.020
SN3 H51 C5 single 1.092 0.020
SN3 H52 C5 single 1.092 0.020
SN3 O7 C6 single 1.432 0.020
SN3 H6 C6 single 1.099 0.020
SN3 HO7 O7 single 0.967 0.020
SN3 C9 N8 single 1.455 0.020
SN3 N8 C24 single 1.330 0.020
SN3 C10 C9 single 1.524 0.020
SN3 C11 C9 single 1.500 0.020
SN3 H9 C9 single 1.099 0.020
SN3 H101 C10 single 1.092 0.020
SN3 H102 C10 single 1.092 0.020
SN3 N12 C11 single 1.330 0.020
SN3 O23 C11 double 1.220 0.020
SN3 C13 N12 single 1.450 0.020
SN3 HN12 N12 single 1.010 0.020
SN3 C14 C13 single 1.524 0.020
SN3 H131 C13 single 1.092 0.020
SN3 H132 C13 single 1.092 0.020
SN3 C15 C14 single 1.510 0.020
SN3 H141 C14 single 1.092 0.020
SN3 H142 C14 single 1.092 0.020
SN3 C15 C16 single 1.510 0.020
SN3 C19 C15 double 1.340 0.020
SN3 C16 N17 single 1.455 0.020
SN3 H161 C16 single 1.092 0.020
SN3 H162 C16 single 1.092 0.020
SN3 N17 C18 single 1.455 0.020
SN3 C20 N17 single 1.330 0.020
SN3 C18 C19 single 1.510 0.020
SN3 H181 C18 single 1.092 0.020
SN3 H182 C18 single 1.092 0.020
SN3 H192 C19 single 1.077 0.020
SN3 N21 C20 double 1.260 0.020
SN3 N22 C20 single 1.332 0.020
SN3 HN21 N21 single 0.954 0.020
SN3 H221 N22 single 1.010 0.020
SN3 H222 N22 single 1.010 0.020
SN3 O25 C24 double 1.220 0.020
SN3 C24 C26 single 1.500 0.020
SN3 C27 C26 single 1.524 0.020
SN3 C26 N32 single 1.450 0.020
SN3 H26 C26 single 1.099 0.020
SN3 C28 C27 single 1.524 0.020
SN3 CL31 C27 single 1.790 0.020
SN3 H27 C27 single 1.099 0.020
SN3 C29 C28 single 1.524 0.020
SN3 C30 C28 single 1.524 0.020
SN3 H28 C28 single 1.099 0.020
SN3 H291 C29 single 1.059 0.020
SN3 H292 C29 single 1.059 0.020
SN3 H293 C29 single 1.059 0.020
SN3 H301 C30 single 1.059 0.020
SN3 H302 C30 single 1.059 0.020
SN3 H303 C30 single 1.059 0.020
SN3 N32 C33 single 1.330 0.020
SN3 HN32 N32 single 1.010 0.020
SN3 C34 C33 single 1.500 0.020
SN3 C33 O43 double 1.220 0.020
SN3 O35 C34 single 1.426 0.020
SN3 C37 C34 single 1.524 0.020
SN3 H34 C34 single 1.099 0.020
SN3 C36 O35 single 1.426 0.020
SN3 H361 C36 single 1.059 0.020
SN3 H362 C36 single 1.059 0.020
SN3 H363 C36 single 1.059 0.020
SN3 O38 C37 single 1.426 0.020
SN3 H371 C37 single 1.092 0.020
SN3 H372 C37 single 1.092 0.020
SN3 S39 O38 single 1.535 0.020
SN3 O40 S39 single 1.635 0.020
SN3 O41 S39 double 1.436 0.020
SN3 O42 S39 double 1.436 0.020
SN3 HO40 O40 single 0.967 0.020
SN3 HO46 O46 single 0.967 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
SN3 O43 C33 C34 120.500 3.000
SN3 O43 C33 N32 123.000 3.000
SN3 C34 C33 N32 116.500 3.000
SN3 C33 C34 H34 108.810 3.000
SN3 C33 C34 C37 109.470 3.000
SN3 C33 C34 O35 109.470 3.000
SN3 H34 C34 C37 108.340 3.000
SN3 H34 C34 O35 109.470 3.000
SN3 C37 C34 O35 109.470 3.000
SN3 C34 C37 H371 109.470 3.000
SN3 C34 C37 H372 109.470 3.000
SN3 C34 C37 O38 109.470 3.000
SN3 H371 C37 H372 107.900 3.000
SN3 H371 C37 O38 109.470 3.000
SN3 H372 C37 O38 109.470 3.000
SN3 C37 O38 S39 120.000 3.000
SN3 O38 S39 O41 109.500 3.000
SN3 O38 S39 O42 109.500 3.000
SN3 O38 S39 O40 109.500 3.000
SN3 O41 S39 O42 109.500 3.000
SN3 O41 S39 O40 109.500 3.000
SN3 O42 S39 O40 109.500 3.000
SN3 S39 O40 HO40 120.000 3.000
SN3 C34 O35 C36 111.800 3.000
SN3 O35 C36 H363 109.470 3.000
SN3 O35 C36 H362 109.470 3.000
SN3 O35 C36 H361 109.470 3.000
SN3 H363 C36 H362 109.470 3.000
SN3 H363 C36 H361 109.470 3.000
SN3 H362 C36 H361 109.470 3.000
SN3 C33 N32 HN32 120.000 3.000
SN3 C33 N32 C26 121.500 3.000
SN3 HN32 N32 C26 118.500 3.000
SN3 N32 C26 H26 108.550 3.000
SN3 N32 C26 C27 110.000 3.000
SN3 N32 C26 C24 111.600 3.000
SN3 H26 C26 C27 108.340 3.000
SN3 H26 C26 C24 108.810 3.000
SN3 C27 C26 C24 109.470 3.000
SN3 C26 C27 H27 108.340 3.000
SN3 C26 C27 CL31 109.500 3.000
SN3 C26 C27 C28 111.000 3.000
SN3 H27 C27 CL31 109.470 3.000
SN3 H27 C27 C28 108.340 3.000
SN3 CL31 C27 C28 109.500 3.000
SN3 C27 C28 H28 108.340 3.000
SN3 C27 C28 C30 111.000 3.000
SN3 C27 C28 C29 111.000 3.000
SN3 H28 C28 C30 108.340 3.000
SN3 H28 C28 C29 108.340 3.000
SN3 C30 C28 C29 111.000 3.000
SN3 C28 C30 H303 109.470 3.000
SN3 C28 C30 H302 109.470 3.000
SN3 C28 C30 H301 109.470 3.000
SN3 H303 C30 H302 109.470 3.000
SN3 H303 C30 H301 109.470 3.000
SN3 H302 C30 H301 109.470 3.000
SN3 C28 C29 H293 109.470 3.000
SN3 C28 C29 H292 109.470 3.000
SN3 C28 C29 H291 109.470 3.000
SN3 H293 C29 H292 109.470 3.000
SN3 H293 C29 H291 109.470 3.000
SN3 H292 C29 H291 109.470 3.000
SN3 C26 C24 O25 120.500 3.000
SN3 C26 C24 N8 116.500 3.000
SN3 O25 C24 N8 123.000 3.000
SN3 C24 N8 C4 121.000 3.000
SN3 C24 N8 C9 121.000 3.000
SN3 C4 N8 C9 120.000 3.000
SN3 N8 C4 H4 109.470 3.000
SN3 N8 C4 C5 105.000 3.000
SN3 N8 C4 C3 105.000 3.000
SN3 H4 C4 C5 108.340 3.000
SN3 H4 C4 C3 108.340 3.000
SN3 C5 C4 C3 111.000 3.000
SN3 C4 C5 H51 109.470 3.000
SN3 C4 C5 H52 109.470 3.000
SN3 C4 C5 C6 111.000 3.000
SN3 H51 C5 H52 107.900 3.000
SN3 H51 C5 C6 109.470 3.000
SN3 H52 C5 C6 109.470 3.000
SN3 C5 C6 H6 108.340 3.000
SN3 C5 C6 O7 109.470 3.000
SN3 C5 C6 C1 111.000 3.000
SN3 H6 C6 O7 109.470 3.000
SN3 H6 C6 C1 108.340 3.000
SN3 O7 C6 C1 109.470 3.000
SN3 C6 O7 HO7 109.470 3.000
SN3 C6 C1 H1 108.340 3.000
SN3 C6 C1 O46 109.470 3.000
SN3 C6 C1 C2 111.000 3.000
SN3 H1 C1 O46 109.470 3.000
SN3 H1 C1 C2 108.340 3.000
SN3 O46 C1 C2 109.470 3.000
SN3 C1 O46 HO46 109.470 3.000
SN3 N8 C9 H9 109.470 3.000
SN3 N8 C9 C10 105.000 3.000
SN3 N8 C9 C11 111.600 3.000
SN3 H9 C9 C10 108.340 3.000
SN3 H9 C9 C11 108.810 3.000
SN3 C10 C9 C11 109.470 3.000
SN3 C9 C10 H101 109.470 3.000
SN3 C9 C10 H102 109.470 3.000
SN3 C9 C10 C3 111.000 3.000
SN3 H101 C10 H102 107.900 3.000
SN3 H101 C10 C3 109.470 3.000
SN3 H102 C10 C3 109.470 3.000
SN3 C10 C3 H3 108.340 3.000
SN3 C10 C3 C2 109.470 3.000
SN3 C10 C3 C4 111.000 3.000
SN3 H3 C3 C2 108.340 3.000
SN3 H3 C3 C4 108.340 3.000
SN3 C2 C3 C4 111.000 3.000
SN3 C3 C2 H22 109.470 3.000
SN3 C3 C2 H21 109.470 3.000
SN3 C3 C2 C1 111.000 3.000
SN3 H22 C2 H21 107.900 3.000
SN3 H22 C2 C1 109.470 3.000
SN3 H21 C2 C1 109.470 3.000
SN3 C9 C11 O23 120.500 3.000
SN3 C9 C11 N12 116.500 3.000
SN3 O23 C11 N12 123.000 3.000
SN3 C11 N12 HN12 120.000 3.000
SN3 C11 N12 C13 121.500 3.000
SN3 HN12 N12 C13 118.500 3.000
SN3 N12 C13 H131 109.470 3.000
SN3 N12 C13 H132 109.470 3.000
SN3 N12 C13 C14 112.000 3.000
SN3 H131 C13 H132 107.900 3.000
SN3 H131 C13 C14 109.470 3.000
SN3 H132 C13 C14 109.470 3.000
SN3 C13 C14 H141 109.470 3.000
SN3 C13 C14 H142 109.470 3.000
SN3 C13 C14 C15 109.470 3.000
SN3 H141 C14 H142 107.900 3.000
SN3 H141 C14 C15 109.470 3.000
SN3 H142 C14 C15 109.470 3.000
SN3 C14 C15 C19 120.000 3.000
SN3 C14 C15 C16 120.000 3.000
SN3 C19 C15 C16 120.000 3.000
SN3 C15 C19 H192 120.000 3.000
SN3 C15 C19 C18 120.500 3.000
SN3 H192 C19 C18 120.000 3.000
SN3 C19 C18 H181 109.470 3.000
SN3 C19 C18 H182 109.470 3.000
SN3 C19 C18 N17 109.500 3.000
SN3 H181 C18 H182 107.900 3.000
SN3 H181 C18 N17 109.470 3.000
SN3 H182 C18 N17 109.470 3.000
SN3 C18 N17 C16 120.000 3.000
SN3 C18 N17 C20 127.000 3.000
SN3 C16 N17 C20 127.000 3.000
SN3 N17 C16 H162 109.470 3.000
SN3 N17 C16 H161 109.470 3.000
SN3 N17 C16 C15 109.500 3.000
SN3 H162 C16 H161 107.900 3.000
SN3 H162 C16 C15 109.470 3.000
SN3 H161 C16 C15 109.470 3.000
SN3 N17 C20 N22 120.000 3.000
SN3 N17 C20 N21 120.000 3.000
SN3 N22 C20 N21 120.000 3.000
SN3 C20 N22 H222 120.000 3.000
SN3 C20 N22 H221 120.000 3.000
SN3 H222 N22 H221 120.000 3.000
SN3 C20 N21 HN21 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
SN3 var_1 O43 C33 C34 O35 4.945 20.000 3
SN3 var_2 C33 C34 C37 O38 -175.022 20.000 3
SN3 var_3 C34 C37 O38 S39 -179.980 20.000 1
SN3 var_4 C37 O38 S39 O40 75.010 20.000 1
SN3 var_5 O38 S39 O40 HO40 -179.913 20.000 1
SN3 var_6 C33 C34 O35 C36 150.023 20.000 1
SN3 var_7 C34 O35 C36 H361 -60.016 20.000 1
SN3 CONST_1 O43 C33 N32 C26 0.000 0.000 0
SN3 var_8 C33 N32 C26 C24 155.022 20.000 3
SN3 var_9 N32 C26 C27 C28 67.394 20.000 3
SN3 var_10 C26 C27 C28 C29 64.888 20.000 3
SN3 var_11 C27 C28 C30 H301 65.017 20.000 3
SN3 var_12 C27 C28 C29 H291 -60.031 20.000 3
SN3 var_13 N32 C26 C24 N8 -161.246 20.000 3
SN3 CONST_2 C26 C24 N8 C9 180.000 0.000 0
SN3 var_14 C24 N8 C4 C5 30.000 20.000 3
SN3 var_15 N8 C4 C5 C6 60.000 20.000 3
SN3 var_16 C4 C5 C6 C1 60.000 20.000 3
SN3 var_17 C5 C6 O7 HO7 -178.977 20.000 1
SN3 var_18 C5 C6 C1 O46 180.000 20.000 3
SN3 var_19 C6 C1 C2 C3 60.000 20.000 3
SN3 var_20 C6 C1 O46 HO46 -60.847 20.000 1
SN3 var_21 C24 N8 C9 C11 -60.000 20.000 3
SN3 var_22 N8 C9 C10 C3 30.000 20.000 3
SN3 var_23 C9 C10 C3 C2 90.000 20.000 3
SN3 var_24 C10 C3 C4 N8 30.000 20.000 3
SN3 var_25 C10 C3 C2 C1 -150.000 20.000 3
SN3 var_26 N8 C9 C11 N12 -177.131 20.000 3
SN3 CONST_3 C9 C11 N12 C13 180.000 0.000 0
SN3 var_27 C11 N12 C13 C14 174.992 20.000 3
SN3 var_28 N12 C13 C14 C15 179.959 20.000 3
SN3 var_29 C13 C14 C15 C19 94.699 20.000 3
SN3 var_30 C14 C15 C16 N17 180.000 20.000 3
SN3 var_31 C14 C15 C19 C18 180.000 20.000 1
SN3 var_32 C15 C19 C18 N17 0.000 20.000 1
SN3 var_33 C19 C18 N17 C20 180.000 20.000 1
SN3 var_34 C18 N17 C16 C15 0.000 20.000 1
SN3 CONST_4 C18 N17 C20 N21 180.000 0.000 0
SN3 CONST_5 N17 C20 N22 H221 0.000 0.000 0
SN3 CONST_6 N17 C20 N21 HN21 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
SN3 chir_01 C1 C2 C6 O46 negativ
SN3 chir_02 C3 C2 C4 C10 positiv
SN3 chir_03 C4 C3 C5 N8 positiv
SN3 chir_04 C6 C1 C5 O7 positiv
SN3 chir_05 C9 N8 C10 C11 negativ
SN3 chir_06 C26 C24 C27 N32 negativ
SN3 chir_07 C27 C26 C28 CL31 negativ
SN3 chir_08 C28 C27 C29 C30 negativ
SN3 chir_09 C34 C33 O35 C37 positiv
SN3 chir_10 S39 O38 O40 O41 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
SN3 plan-1 N8 0.020
SN3 plan-1 C4 0.020
SN3 plan-1 C9 0.020
SN3 plan-1 C24 0.020
SN3 plan-2 C11 0.020
SN3 plan-2 C9 0.020
SN3 plan-2 N12 0.020
SN3 plan-2 O23 0.020
SN3 plan-2 HN12 0.020
SN3 plan-3 N12 0.020
SN3 plan-3 C11 0.020
SN3 plan-3 C13 0.020
SN3 plan-3 HN12 0.020
SN3 plan-4 C15 0.020
SN3 plan-4 C14 0.020
SN3 plan-4 C16 0.020
SN3 plan-4 C19 0.020
SN3 plan-4 H192 0.020
SN3 plan-5 N17 0.020
SN3 plan-5 C16 0.020
SN3 plan-5 C18 0.020
SN3 plan-5 C20 0.020
SN3 plan-6 C19 0.020
SN3 plan-6 C15 0.020
SN3 plan-6 C18 0.020
SN3 plan-6 H192 0.020
SN3 plan-7 C20 0.020
SN3 plan-7 N17 0.020
SN3 plan-7 N21 0.020
SN3 plan-7 N22 0.020
SN3 plan-7 HN21 0.020
SN3 plan-7 H222 0.020
SN3 plan-7 H221 0.020
SN3 plan-8 N22 0.020
SN3 plan-8 C20 0.020
SN3 plan-8 H221 0.020
SN3 plan-8 H222 0.020
SN3 plan-9 C24 0.020
SN3 plan-9 N8 0.020
SN3 plan-9 O25 0.020
SN3 plan-9 C26 0.020
SN3 plan-10 N32 0.020
SN3 plan-10 C26 0.020
SN3 plan-10 C33 0.020
SN3 plan-10 HN32 0.020
SN3 plan-11 C33 0.020
SN3 plan-11 N32 0.020
SN3 plan-11 C34 0.020
SN3 plan-11 O43 0.020
SN3 plan-11 HN32 0.020
# ------------------------------------------------------
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