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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
AEB AEB 'AERUGINOSIN 98-B ' non-polymer 91 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AEB
#
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
AEB O56 O O 0.000 0.000 0.000 0.000
AEB C55 C C 0.000 0.628 0.286 -0.997
AEB N57 N NH1 0.000 1.821 -0.297 -1.232
AEB H33 H H 0.000 2.344 -0.059 -2.062
AEB C58 C CH2 0.000 2.358 -1.274 -0.282
AEB H34 H H 0.000 1.666 -2.113 -0.194
AEB H35 H H 0.000 2.481 -0.801 0.695
AEB C59 C CH2 0.000 3.714 -1.779 -0.780
AEB H36 H H 0.000 4.404 -0.938 -0.869
AEB H37 H H 0.000 3.589 -2.250 -1.757
AEB C62 C CH2 0.000 4.275 -2.799 0.212
AEB H38 H H 0.000 3.583 -3.639 0.299
AEB H39 H H 0.000 4.398 -2.327 1.189
AEB C65 C CH2 0.000 5.630 -3.303 -0.287
AEB H40 H H 0.000 6.321 -2.462 -0.374
AEB H41 H H 0.000 5.506 -3.774 -1.264
AEB N68 N NH1 0.000 6.168 -4.281 0.664
AEB H42 H H 0.000 5.644 -4.519 1.494
AEB C71 C C 0.000 7.384 -4.875 0.425
AEB N72 N NH2 0.000 8.097 -4.552 -0.706
AEB H44 H H 0.000 8.999 -4.985 -0.894
AEB H43 H H 0.000 7.735 -3.875 -1.374
AEB N73 N N 0.000 7.862 -5.745 1.270
AEB H45 H H 0.000 8.712 -6.168 1.115
AEB C36 C CH1 0.000 0.077 1.291 -1.974
AEB H24 H H 0.000 0.058 0.859 -2.985
AEB C35 C CH2 0.000 0.942 2.570 -1.964
AEB H22 H H 0.000 1.008 3.043 -2.946
AEB H23 H H 0.000 1.949 2.395 -1.578
AEB C34 C CH1 0.000 0.163 3.501 -0.986
AEB H21 H H 0.000 0.385 4.566 -1.144
AEB C43 C CH2 0.000 0.501 3.029 0.429
AEB H30 H H 0.000 1.504 3.377 0.687
AEB H31 H H 0.000 0.480 1.937 0.451
AEB C42 C CH2 0.000 -0.505 3.579 1.436
AEB H28 H H 0.000 -0.516 4.670 1.391
AEB H29 H H 0.000 -0.233 3.261 2.445
AEB C39 C CH1 0.000 -1.896 3.039 1.087
AEB H27 H H 0.000 -1.874 1.940 1.071
AEB O49 O O2 0.000 -2.845 3.487 2.057
AEB S51 S ST 0.000 -3.116 2.483 3.167
AEB O54 O OS 0.000 -4.210 2.995 3.914
AEB O53 O OH1 0.000 -1.912 2.504 4.098
AEB H32 H H 0.000 -1.917 1.928 4.855
AEB O52 O OS 0.000 -3.127 1.201 2.554
AEB C37 C CH2 0.000 -2.285 3.566 -0.295
AEB H25 H H 0.000 -2.321 4.657 -0.253
AEB H26 H H 0.000 -3.274 3.180 -0.548
AEB C33 C CH1 0.000 -1.289 3.133 -1.347
AEB H20 H H 0.000 -1.546 3.630 -2.293
AEB N32 N N 0.000 -1.286 1.686 -1.572
AEB C29 C C 0.000 -2.341 0.859 -1.431
AEB O31 O O 0.000 -2.193 -0.338 -1.545
AEB C19 C CH1 0.000 -3.706 1.425 -1.132
AEB H10 H H 0.000 -3.684 1.938 -0.160
AEB C20 C CH1 0.000 -4.097 2.420 -2.226
AEB H11 H H 0.000 -3.306 3.177 -2.332
AEB C22 C CH3 0.000 -5.411 3.106 -1.846
AEB H16 H H 0.000 -5.682 3.796 -2.602
AEB H15 H H 0.000 -6.173 2.378 -1.743
AEB H14 H H 0.000 -5.289 3.620 -0.927
AEB C21 C CH2 0.000 -4.273 1.679 -3.552
AEB H12 H H 0.000 -5.125 1.000 -3.477
AEB H13 H H 0.000 -3.370 1.105 -3.770
AEB C23 C CH3 0.000 -4.521 2.689 -4.672
AEB H19 H H 0.000 -5.359 3.292 -4.430
AEB H18 H H 0.000 -3.668 3.307 -4.791
AEB H17 H H 0.000 -4.710 2.176 -5.580
AEB N18 N NH1 0.000 -4.686 0.337 -1.088
AEB H9 H H 0.000 -4.512 -0.520 -1.594
AEB C15 C C 0.000 -5.820 0.479 -0.373
AEB O17 O O 0.000 -6.028 1.508 0.234
AEB C12 C CH1 0.000 -6.828 -0.639 -0.329
AEB H7 H H 0.000 -7.115 -0.915 -1.354
AEB O16 O OH1 0.000 -7.986 -0.209 0.390
AEB H8 H H 0.000 -7.734 0.033 1.291
AEB C11 C CH2 0.000 -6.214 -1.853 0.373
AEB H5 H H 0.000 -6.011 -1.605 1.416
AEB H6 H H 0.000 -5.281 -2.126 -0.124
AEB C4 C CR6 0.000 -7.177 -3.010 0.308
AEB C3 C CR16 0.000 -7.126 -3.892 -0.756
AEB H2 H H 0.000 -6.399 -3.747 -1.545
AEB C5 C CR16 0.000 -8.103 -3.194 1.318
AEB H3 H H 0.000 -8.139 -2.504 2.151
AEB C6 C CR16 0.000 -8.982 -4.258 1.264
AEB H4 H H 0.000 -9.708 -4.401 2.055
AEB C1 C CR6 0.000 -8.935 -5.143 0.197
AEB O74 O OH1 0.000 -9.799 -6.191 0.142
AEB H47 H H 0.000 -9.406 -6.956 0.584
AEB C2 C CR16 0.000 -8.004 -4.957 -0.814
AEB H1 H H 0.000 -7.965 -5.646 -1.648
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
AEB O56 n/a C55 START
AEB C55 O56 C36 .
AEB N57 C55 C58 .
AEB H33 N57 . .
AEB C58 N57 C59 .
AEB H34 C58 . .
AEB H35 C58 . .
AEB C59 C58 C62 .
AEB H36 C59 . .
AEB H37 C59 . .
AEB C62 C59 C65 .
AEB H38 C62 . .
AEB H39 C62 . .
AEB C65 C62 N68 .
AEB H40 C65 . .
AEB H41 C65 . .
AEB N68 C65 C71 .
AEB H42 N68 . .
AEB C71 N68 N73 .
AEB N72 C71 H43 .
AEB H44 N72 . .
AEB H43 N72 . .
AEB N73 C71 H45 .
AEB H45 N73 . .
AEB C36 C55 N32 .
AEB H24 C36 . .
AEB C35 C36 C34 .
AEB H22 C35 . .
AEB H23 C35 . .
AEB C34 C35 C43 .
AEB H21 C34 . .
AEB C43 C34 C42 .
AEB H30 C43 . .
AEB H31 C43 . .
AEB C42 C43 C39 .
AEB H28 C42 . .
AEB H29 C42 . .
AEB C39 C42 C37 .
AEB H27 C39 . .
AEB O49 C39 S51 .
AEB S51 O49 O52 .
AEB O54 S51 . .
AEB O53 S51 H32 .
AEB H32 O53 . .
AEB O52 S51 . .
AEB C37 C39 C33 .
AEB H25 C37 . .
AEB H26 C37 . .
AEB C33 C37 H20 .
AEB H20 C33 . .
AEB N32 C36 C29 .
AEB C29 N32 C19 .
AEB O31 C29 . .
AEB C19 C29 N18 .
AEB H10 C19 . .
AEB C20 C19 C21 .
AEB H11 C20 . .
AEB C22 C20 H14 .
AEB H16 C22 . .
AEB H15 C22 . .
AEB H14 C22 . .
AEB C21 C20 C23 .
AEB H12 C21 . .
AEB H13 C21 . .
AEB C23 C21 H17 .
AEB H19 C23 . .
AEB H18 C23 . .
AEB H17 C23 . .
AEB N18 C19 C15 .
AEB H9 N18 . .
AEB C15 N18 C12 .
AEB O17 C15 . .
AEB C12 C15 C11 .
AEB H7 C12 . .
AEB O16 C12 H8 .
AEB H8 O16 . .
AEB C11 C12 C4 .
AEB H5 C11 . .
AEB H6 C11 . .
AEB C4 C11 C5 .
AEB C3 C4 H2 .
AEB H2 C3 . .
AEB C5 C4 C6 .
AEB H3 C5 . .
AEB C6 C5 C1 .
AEB H4 C6 . .
AEB C1 C6 C2 .
AEB O74 C1 H47 .
AEB H47 O74 . .
AEB C2 C1 H1 .
AEB H1 C2 . END
AEB C3 C2 . ADD
AEB N32 C33 . ADD
AEB C33 C34 . 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
AEB C2 C1 double 1.390 0.020
AEB C1 C6 single 1.390 0.020
AEB O74 C1 single 1.362 0.020
AEB C3 C2 single 1.390 0.020
AEB H1 C2 single 1.083 0.020
AEB C3 C4 double 1.390 0.020
AEB H2 C3 single 1.083 0.020
AEB C5 C4 single 1.390 0.020
AEB C4 C11 single 1.511 0.020
AEB C6 C5 double 1.390 0.020
AEB H3 C5 single 1.083 0.020
AEB H4 C6 single 1.083 0.020
AEB C11 C12 single 1.524 0.020
AEB H5 C11 single 1.092 0.020
AEB H6 C11 single 1.092 0.020
AEB C12 C15 single 1.500 0.020
AEB O16 C12 single 1.432 0.020
AEB H7 C12 single 1.099 0.020
AEB O17 C15 double 1.220 0.020
AEB C15 N18 single 1.330 0.020
AEB H8 O16 single 0.967 0.020
AEB N18 C19 single 1.450 0.020
AEB H9 N18 single 1.010 0.020
AEB C20 C19 single 1.524 0.020
AEB C19 C29 single 1.500 0.020
AEB H10 C19 single 1.099 0.020
AEB C21 C20 single 1.524 0.020
AEB C22 C20 single 1.524 0.020
AEB H11 C20 single 1.099 0.020
AEB C23 C21 single 1.513 0.020
AEB H12 C21 single 1.092 0.020
AEB H13 C21 single 1.092 0.020
AEB H14 C22 single 1.059 0.020
AEB H15 C22 single 1.059 0.020
AEB H16 C22 single 1.059 0.020
AEB H17 C23 single 1.059 0.020
AEB H18 C23 single 1.059 0.020
AEB H19 C23 single 1.059 0.020
AEB O31 C29 double 1.220 0.020
AEB C29 N32 single 1.330 0.020
AEB N32 C33 single 1.455 0.020
AEB N32 C36 single 1.455 0.020
AEB C33 C34 single 1.524 0.020
AEB C33 C37 single 1.524 0.020
AEB H20 C33 single 1.099 0.020
AEB C34 C35 single 1.524 0.020
AEB C43 C34 single 1.524 0.020
AEB H21 C34 single 1.099 0.020
AEB C35 C36 single 1.524 0.020
AEB H22 C35 single 1.092 0.020
AEB H23 C35 single 1.092 0.020
AEB C36 C55 single 1.500 0.020
AEB H24 C36 single 1.099 0.020
AEB C37 C39 single 1.524 0.020
AEB H25 C37 single 1.092 0.020
AEB H26 C37 single 1.092 0.020
AEB C39 C42 single 1.524 0.020
AEB O49 C39 single 1.426 0.020
AEB H27 C39 single 1.099 0.020
AEB C42 C43 single 1.524 0.020
AEB H28 C42 single 1.092 0.020
AEB H29 C42 single 1.092 0.020
AEB H30 C43 single 1.092 0.020
AEB H31 C43 single 1.092 0.020
AEB S51 O49 single 1.535 0.020
AEB O52 S51 double 1.436 0.020
AEB O53 S51 single 1.635 0.020
AEB O54 S51 double 1.436 0.020
AEB H32 O53 single 0.967 0.020
AEB C55 O56 double 1.220 0.020
AEB N57 C55 single 1.330 0.020
AEB C58 N57 single 1.450 0.020
AEB H33 N57 single 1.010 0.020
AEB C59 C58 single 1.524 0.020
AEB H34 C58 single 1.092 0.020
AEB H35 C58 single 1.092 0.020
AEB C62 C59 single 1.524 0.020
AEB H36 C59 single 1.092 0.020
AEB H37 C59 single 1.092 0.020
AEB C65 C62 single 1.524 0.020
AEB H38 C62 single 1.092 0.020
AEB H39 C62 single 1.092 0.020
AEB N68 C65 single 1.450 0.020
AEB H40 C65 single 1.092 0.020
AEB H41 C65 single 1.092 0.020
AEB C71 N68 single 1.330 0.020
AEB H42 N68 single 1.010 0.020
AEB N72 C71 single 1.332 0.020
AEB N73 C71 double 1.260 0.020
AEB H43 N72 single 1.010 0.020
AEB H44 N72 single 1.010 0.020
AEB H45 N73 single 0.954 0.020
AEB H47 O74 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
AEB O56 C55 N57 123.000 3.000
AEB O56 C55 C36 120.500 3.000
AEB N57 C55 C36 116.500 3.000
AEB C55 N57 H33 120.000 3.000
AEB C55 N57 C58 121.500 3.000
AEB H33 N57 C58 118.500 3.000
AEB N57 C58 H34 109.470 3.000
AEB N57 C58 H35 109.470 3.000
AEB N57 C58 C59 112.000 3.000
AEB H34 C58 H35 107.900 3.000
AEB H34 C58 C59 109.470 3.000
AEB H35 C58 C59 109.470 3.000
AEB C58 C59 H36 109.470 3.000
AEB C58 C59 H37 109.470 3.000
AEB C58 C59 C62 111.000 3.000
AEB H36 C59 H37 107.900 3.000
AEB H36 C59 C62 109.470 3.000
AEB H37 C59 C62 109.470 3.000
AEB C59 C62 H38 109.470 3.000
AEB C59 C62 H39 109.470 3.000
AEB C59 C62 C65 111.000 3.000
AEB H38 C62 H39 107.900 3.000
AEB H38 C62 C65 109.470 3.000
AEB H39 C62 C65 109.470 3.000
AEB C62 C65 H40 109.470 3.000
AEB C62 C65 H41 109.470 3.000
AEB C62 C65 N68 112.000 3.000
AEB H40 C65 H41 107.900 3.000
AEB H40 C65 N68 109.470 3.000
AEB H41 C65 N68 109.470 3.000
AEB C65 N68 H42 118.500 3.000
AEB C65 N68 C71 121.500 3.000
AEB H42 N68 C71 120.000 3.000
AEB N68 C71 N72 120.000 3.000
AEB N68 C71 N73 120.000 3.000
AEB N72 C71 N73 120.000 3.000
AEB C71 N72 H44 120.000 3.000
AEB C71 N72 H43 120.000 3.000
AEB H44 N72 H43 120.000 3.000
AEB C71 N73 H45 120.000 3.000
AEB C55 C36 H24 108.810 3.000
AEB C55 C36 C35 109.470 3.000
AEB C55 C36 N32 111.600 3.000
AEB H24 C36 C35 108.340 3.000
AEB H24 C36 N32 109.470 3.000
AEB C35 C36 N32 105.000 3.000
AEB C36 C35 H22 109.470 3.000
AEB C36 C35 H23 109.470 3.000
AEB C36 C35 C34 111.000 3.000
AEB H22 C35 H23 107.900 3.000
AEB H22 C35 C34 109.470 3.000
AEB H23 C35 C34 109.470 3.000
AEB C35 C34 H21 108.340 3.000
AEB C35 C34 C43 109.470 3.000
AEB C35 C34 C33 111.000 3.000
AEB H21 C34 C43 108.340 3.000
AEB H21 C34 C33 108.340 3.000
AEB C43 C34 C33 111.000 3.000
AEB C34 C43 H30 109.470 3.000
AEB C34 C43 H31 109.470 3.000
AEB C34 C43 C42 111.000 3.000
AEB H30 C43 H31 107.900 3.000
AEB H30 C43 C42 109.470 3.000
AEB H31 C43 C42 109.470 3.000
AEB C43 C42 H28 109.470 3.000
AEB C43 C42 H29 109.470 3.000
AEB C43 C42 C39 111.000 3.000
AEB H28 C42 H29 107.900 3.000
AEB H28 C42 C39 109.470 3.000
AEB H29 C42 C39 109.470 3.000
AEB C42 C39 H27 108.340 3.000
AEB C42 C39 O49 109.470 3.000
AEB C42 C39 C37 109.470 3.000
AEB H27 C39 O49 109.470 3.000
AEB H27 C39 C37 108.340 3.000
AEB O49 C39 C37 109.470 3.000
AEB C39 O49 S51 120.000 3.000
AEB O49 S51 O53 109.500 3.000
AEB O49 S51 O54 109.500 3.000
AEB O49 S51 O52 109.500 3.000
AEB O53 S51 O54 109.500 3.000
AEB O53 S51 O52 109.500 3.000
AEB O54 S51 O52 109.500 3.000
AEB S51 O53 H32 120.000 3.000
AEB C39 C37 H25 109.470 3.000
AEB C39 C37 H26 109.470 3.000
AEB C39 C37 C33 111.000 3.000
AEB H25 C37 H26 107.900 3.000
AEB H25 C37 C33 109.470 3.000
AEB H26 C37 C33 109.470 3.000
AEB C37 C33 H20 108.340 3.000
AEB C37 C33 N32 105.000 3.000
AEB C37 C33 C34 111.000 3.000
AEB N32 C33 C34 105.000 3.000
AEB H20 C33 N32 109.470 3.000
AEB H20 C33 C34 108.340 3.000
AEB C36 N32 C29 121.000 3.000
AEB C36 N32 C33 120.000 3.000
AEB C29 N32 C33 121.000 3.000
AEB N32 C29 O31 123.000 3.000
AEB N32 C29 C19 116.500 3.000
AEB O31 C29 C19 120.500 3.000
AEB C29 C19 H10 108.810 3.000
AEB C29 C19 C20 109.470 3.000
AEB C29 C19 N18 111.600 3.000
AEB H10 C19 C20 108.340 3.000
AEB H10 C19 N18 108.550 3.000
AEB C20 C19 N18 110.000 3.000
AEB C19 C20 H11 108.340 3.000
AEB C19 C20 C22 111.000 3.000
AEB C19 C20 C21 111.000 3.000
AEB H11 C20 C22 108.340 3.000
AEB H11 C20 C21 108.340 3.000
AEB C22 C20 C21 111.000 3.000
AEB C20 C22 H16 109.470 3.000
AEB C20 C22 H15 109.470 3.000
AEB C20 C22 H14 109.470 3.000
AEB H16 C22 H15 109.470 3.000
AEB H16 C22 H14 109.470 3.000
AEB H15 C22 H14 109.470 3.000
AEB C20 C21 H12 109.470 3.000
AEB C20 C21 H13 109.470 3.000
AEB C20 C21 C23 111.000 3.000
AEB H12 C21 H13 107.900 3.000
AEB H12 C21 C23 109.470 3.000
AEB H13 C21 C23 109.470 3.000
AEB C21 C23 H19 109.470 3.000
AEB C21 C23 H18 109.470 3.000
AEB C21 C23 H17 109.470 3.000
AEB H19 C23 H18 109.470 3.000
AEB H19 C23 H17 109.470 3.000
AEB H18 C23 H17 109.470 3.000
AEB C19 N18 H9 118.500 3.000
AEB C19 N18 C15 121.500 3.000
AEB H9 N18 C15 120.000 3.000
AEB N18 C15 O17 123.000 3.000
AEB N18 C15 C12 116.500 3.000
AEB O17 C15 C12 120.500 3.000
AEB C15 C12 H7 108.810 3.000
AEB C15 C12 O16 109.470 3.000
AEB C15 C12 C11 109.470 3.000
AEB H7 C12 O16 109.470 3.000
AEB H7 C12 C11 108.340 3.000
AEB O16 C12 C11 109.470 3.000
AEB C12 O16 H8 109.470 3.000
AEB C12 C11 H5 109.470 3.000
AEB C12 C11 H6 109.470 3.000
AEB C12 C11 C4 109.470 3.000
AEB H5 C11 H6 107.900 3.000
AEB H5 C11 C4 109.470 3.000
AEB H6 C11 C4 109.470 3.000
AEB C11 C4 C3 120.000 3.000
AEB C11 C4 C5 120.000 3.000
AEB C3 C4 C5 120.000 3.000
AEB C4 C3 H2 120.000 3.000
AEB C4 C3 C2 120.000 3.000
AEB H2 C3 C2 120.000 3.000
AEB C4 C5 H3 120.000 3.000
AEB C4 C5 C6 120.000 3.000
AEB H3 C5 C6 120.000 3.000
AEB C5 C6 H4 120.000 3.000
AEB C5 C6 C1 120.000 3.000
AEB H4 C6 C1 120.000 3.000
AEB C6 C1 O74 120.000 3.000
AEB C6 C1 C2 120.000 3.000
AEB O74 C1 C2 120.000 3.000
AEB C1 O74 H47 109.470 3.000
AEB C1 C2 H1 120.000 3.000
AEB C1 C2 C3 120.000 3.000
AEB H1 C2 C3 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
AEB CONST_1 O56 C55 N57 C58 0.000 0.000 0
AEB var_1 C55 N57 C58 C59 179.979 20.000 3
AEB var_2 N57 C58 C59 C62 180.000 20.000 3
AEB var_3 C58 C59 C62 C65 -179.969 20.000 3
AEB var_4 C59 C62 C65 N68 -179.967 20.000 3
AEB var_5 C62 C65 N68 C71 180.000 20.000 3
AEB CONST_2 C65 N68 C71 N73 180.000 0.000 0
AEB CONST_3 N68 C71 N72 H43 0.000 0.000 0
AEB CONST_4 N68 C71 N73 H45 180.000 0.000 0
AEB var_6 O56 C55 C36 N32 -5.451 20.000 3
AEB var_7 C55 C36 C35 C34 -90.000 20.000 3
AEB var_8 C36 C35 C34 C43 90.000 20.000 3
AEB var_9 C35 C34 C43 C42 -150.000 20.000 3
AEB var_10 C34 C43 C42 C39 60.000 20.000 3
AEB var_11 C43 C42 C39 C37 -60.000 20.000 3
AEB var_12 C42 C39 O49 S51 -96.098 20.000 1
AEB var_13 C39 O49 S51 O52 -38.533 20.000 1
AEB var_14 O49 S51 O53 H32 179.986 20.000 1
AEB var_15 C42 C39 C37 C33 60.000 20.000 3
AEB var_16 C39 C37 C33 N32 60.000 20.000 3
AEB var_17 C37 C33 C34 C35 150.000 20.000 3
AEB var_18 C55 C36 N32 C29 -60.000 20.000 3
AEB var_19 C36 N32 C33 C37 -150.000 20.000 3
AEB CONST_5 C36 N32 C29 C19 180.000 0.000 0
AEB var_20 N32 C29 C19 N18 177.392 20.000 3
AEB var_21 C29 C19 C20 C21 66.031 20.000 3
AEB var_22 C19 C20 C22 H14 59.988 20.000 3
AEB var_23 C19 C20 C21 C23 -174.176 20.000 3
AEB var_24 C20 C21 C23 H17 -176.134 20.000 3
AEB var_25 C29 C19 N18 C15 155.015 20.000 3
AEB CONST_6 C19 N18 C15 C12 180.000 0.000 0
AEB var_26 N18 C15 C12 C11 65.012 20.000 3
AEB var_27 C15 C12 O16 H8 -59.990 20.000 1
AEB var_28 C15 C12 C11 C4 -175.000 20.000 3
AEB var_29 C12 C11 C4 C5 -90.394 20.000 2
AEB CONST_7 C11 C4 C3 C2 180.000 0.000 0
AEB CONST_8 C4 C3 C2 C1 0.000 0.000 0
AEB CONST_9 C11 C4 C5 C6 180.000 0.000 0
AEB CONST_10 C4 C5 C6 C1 0.000 0.000 0
AEB CONST_11 C5 C6 C1 C2 0.000 0.000 0
AEB var_30 C6 C1 O74 H47 -90.032 20.000 1
AEB CONST_12 C6 C1 C2 C3 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
AEB chir_01 C12 O16 C11 C15 positiv
AEB chir_02 C19 N18 C29 C20 negativ
AEB chir_03 C20 C19 C21 C22 negativ
AEB chir_04 C33 N32 C34 C37 positiv
AEB chir_05 C34 C33 C35 C43 positiv
AEB chir_06 C36 N32 C35 C55 negativ
AEB chir_07 C39 C37 C42 O49 negativ
AEB chir_08 S51 O49 O52 O53 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
AEB plan-1 C3 0.020
AEB plan-1 C2 0.020
AEB plan-1 C4 0.020
AEB plan-1 H2 0.020
AEB plan-1 C1 0.020
AEB plan-1 C6 0.020
AEB plan-1 C5 0.020
AEB plan-1 H1 0.020
AEB plan-1 O74 0.020
AEB plan-1 H4 0.020
AEB plan-1 H3 0.020
AEB plan-1 C11 0.020
AEB plan-2 C15 0.020
AEB plan-2 C12 0.020
AEB plan-2 O17 0.020
AEB plan-2 N18 0.020
AEB plan-2 H9 0.020
AEB plan-3 N18 0.020
AEB plan-3 C15 0.020
AEB plan-3 C19 0.020
AEB plan-3 H9 0.020
AEB plan-4 C29 0.020
AEB plan-4 C19 0.020
AEB plan-4 O31 0.020
AEB plan-4 N32 0.020
AEB plan-5 N32 0.020
AEB plan-5 C29 0.020
AEB plan-5 C33 0.020
AEB plan-5 C36 0.020
AEB plan-6 C55 0.020
AEB plan-6 C36 0.020
AEB plan-6 O56 0.020
AEB plan-6 N57 0.020
AEB plan-6 H33 0.020
AEB plan-7 N57 0.020
AEB plan-7 C55 0.020
AEB plan-7 C58 0.020
AEB plan-7 H33 0.020
AEB plan-8 N68 0.020
AEB plan-8 C65 0.020
AEB plan-8 C71 0.020
AEB plan-8 H42 0.020
AEB plan-9 C71 0.020
AEB plan-9 N68 0.020
AEB plan-9 N73 0.020
AEB plan-9 N72 0.020
AEB plan-9 H45 0.020
AEB plan-9 H42 0.020
AEB plan-9 H44 0.020
AEB plan-9 H43 0.020
AEB plan-10 N72 0.020
AEB plan-10 C71 0.020
AEB plan-10 H43 0.020
AEB plan-10 H44 0.020
# ------------------------------------------------------
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