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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
TEL TEL 'TELITHROMYCIN ' non-polymer 123 58 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TEL
#
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
TEL O29 O O 0.000 0.000 0.000 0.000
TEL C26 C C 0.000 0.085 -0.826 0.885
TEL C21 C CH1 0.000 0.577 -0.394 2.237
TEL H21 H H 0.000 1.371 0.351 2.092
TEL C25 C CH3 0.000 1.157 -1.559 3.033
TEL H253 H H 0.000 0.399 -2.277 3.210
TEL H252 H H 0.000 1.944 -2.005 2.483
TEL H251 H H 0.000 1.530 -1.203 3.958
TEL C15 C C 0.000 -0.547 0.257 3.002
TEL O20 O O -0.500 -1.278 1.095 2.429
TEL O9 O O2 -0.500 -0.740 -0.025 4.206
TEL C4 C CH1 0.000 -1.677 0.749 5.084
TEL H4 H H 0.000 -2.267 1.428 4.453
TEL C8 C CH2 0.000 -0.878 1.587 6.086
TEL H81 H H 0.000 -0.308 0.925 6.740
TEL H82 H H 0.000 -1.565 2.188 6.686
TEL C14 C CH3 0.000 0.080 2.509 5.329
TEL H143 H H 0.000 0.747 1.929 4.744
TEL H142 H H 0.000 -0.473 3.154 4.693
TEL H141 H H 0.000 0.635 3.092 6.019
TEL C30 C CH1 0.000 -0.301 -2.251 0.579
TEL H30 H H 0.000 -0.426 -2.815 1.514
TEL C35 C CH3 0.000 0.815 -2.882 -0.269
TEL H353 H H 0.000 0.564 -3.886 -0.497
TEL H352 H H 0.000 0.928 -2.335 -1.170
TEL H351 H H 0.000 1.727 -2.861 0.271
TEL C34 C CH1 0.000 -1.599 -2.276 -0.224
TEL H34 H H 0.000 -2.016 -1.260 -0.246
TEL O39 O O2 0.000 -1.288 -2.673 -1.576
TEL C42 C CH1 0.000 -1.013 -1.477 -2.306
TEL H42 H H 0.000 -0.160 -0.957 -1.846
TEL O45 O O2 0.000 -2.158 -0.627 -2.274
TEL C50 C CH1 0.000 -1.785 0.623 -2.853
TEL H50 H H 0.000 -0.881 1.000 -2.355
TEL C55 C CH3 0.000 -2.922 1.627 -2.669
TEL H553 H H 0.000 -2.647 2.556 -3.098
TEL H552 H H 0.000 -3.796 1.264 -3.146
TEL H551 H H 0.000 -3.115 1.759 -1.636
TEL C54 C CH2 0.000 -1.504 0.440 -4.345
TEL H541 H H 0.000 -1.239 1.402 -4.790
TEL H542 H H 0.000 -2.394 0.044 -4.840
TEL C49 C CH1 0.000 -0.341 -0.543 -4.519
TEL H49 H H 0.000 0.580 -0.100 -4.115
TEL N53 N NT 0.000 -0.160 -0.845 -5.945
TEL C58 C CH3 0.000 0.289 0.398 -6.586
TEL H583 H H 0.000 -0.471 1.132 -6.506
TEL H582 H H 0.000 1.167 0.746 -6.107
TEL H581 H H 0.000 0.495 0.214 -7.609
TEL C57 C CH3 0.000 -1.492 -1.141 -6.486
TEL H573 H H 0.000 -1.958 -1.883 -5.891
TEL H572 H H 0.000 -2.080 -0.261 -6.477
TEL H571 H H 0.000 -1.399 -1.494 -7.480
TEL C44 C CH1 0.000 -0.670 -1.830 -3.755
TEL H44 H H 0.000 -1.530 -2.328 -4.225
TEL O48 O OH1 0.000 0.461 -2.703 -3.779
TEL H48 H H 0.000 0.252 -3.514 -3.297
TEL C28 C CT 0.000 -2.661 -3.225 0.331
TEL C33 C CH3 0.000 -2.055 -4.544 0.782
TEL H333 H H 0.000 -2.780 -5.099 1.318
TEL H332 H H 0.000 -1.742 -5.095 -0.065
TEL H331 H H 0.000 -1.222 -4.352 1.407
TEL O32 O O2 0.000 -3.542 -3.549 -0.779
TEL C38 C CH3 0.000 -4.450 -4.547 -0.309
TEL H383 H H 0.000 -3.915 -5.433 -0.084
TEL H382 H H 0.000 -4.938 -4.198 0.564
TEL H381 H H 0.000 -5.170 -4.750 -1.058
TEL C24 C CH2 0.000 -3.511 -2.515 1.375
TEL H241 H H 0.000 -4.531 -2.491 0.985
TEL H242 H H 0.000 -3.127 -1.496 1.451
TEL C19 C CH1 0.000 -3.506 -3.165 2.750
TEL H19 H H 0.000 -3.709 -4.240 2.641
TEL C23 C CH3 0.000 -2.145 -2.977 3.419
TEL H233 H H 0.000 -1.391 -3.408 2.814
TEL H232 H H 0.000 -1.951 -1.943 3.541
TEL H231 H H 0.000 -2.149 -3.449 4.367
TEL C13 C C 0.000 -4.571 -2.545 3.636
TEL O18 O O 0.000 -5.708 -2.479 3.253
TEL C7 C CH1 0.000 -4.214 -2.037 5.018
TEL H7 H H 0.000 -3.376 -2.627 5.413
TEL C12 C CH3 0.000 -5.437 -2.222 5.934
TEL H123 H H 0.000 -5.242 -1.789 6.882
TEL H122 H H 0.000 -6.282 -1.750 5.501
TEL H121 H H 0.000 -5.638 -3.256 6.056
TEL C3 C CH1 0.000 -3.807 -0.578 4.951
TEL H3 H H 0.000 -3.544 -0.335 3.912
TEL N6 N N 0.000 -4.895 0.319 5.383
TEL C10 C C 0.000 -4.562 0.850 6.573
TEL O16 O O 0.000 -5.331 1.477 7.266
TEL O5 O O2 0.000 -3.286 0.627 6.912
TEL C2 C CT 0.000 -2.645 -0.163 5.857
TEL C1 C CH3 0.000 -1.856 -1.302 6.485
TEL H13 H H 0.000 -2.508 -1.907 7.061
TEL H12 H H 0.000 -1.414 -1.887 5.722
TEL H11 H H 0.000 -1.100 -0.904 7.110
TEL C11 C CH2 0.000 -6.115 0.634 4.637
TEL H111 H H 0.000 -6.904 0.920 5.335
TEL H112 H H 0.000 -6.432 -0.245 4.072
TEL C17 C CH2 0.000 -5.840 1.789 3.673
TEL H171 H H 0.000 -5.112 1.472 2.924
TEL H172 H H 0.000 -5.441 2.639 4.230
TEL C22 C CH2 0.000 -7.142 2.197 2.982
TEL H221 H H 0.000 -7.869 2.512 3.733
TEL H222 H H 0.000 -7.540 1.346 2.426
TEL C27 C CH2 0.000 -6.868 3.354 2.018
TEL H271 H H 0.000 -6.139 3.038 1.269
TEL H272 H H 0.000 -6.469 4.204 2.576
TEL N31 N NR5 0.000 -8.114 3.745 1.355
TEL C37 C CR15 0.000 -8.995 4.671 1.792
TEL H37 H H 0.000 -8.897 5.254 2.700
TEL N41 N NRD5 0.000 -9.983 4.749 0.947
TEL C40 C CR5 0.000 -9.772 3.880 -0.062
TEL C36 C CR15 0.000 -8.596 3.243 0.180
TEL H36 H H 0.000 -8.131 2.486 -0.439
TEL C43 C CR6 0.000 -10.661 3.660 -1.229
TEL C47 C CR16 0.000 -10.879 2.375 -1.721
TEL H47 H H 0.000 -10.390 1.531 -1.251
TEL N52 N NRD6 0.000 -11.673 2.178 -2.754
TEL C56 C CR16 0.000 -12.279 3.176 -3.365
TEL H56 H H 0.000 -12.920 2.970 -4.214
TEL C51 C CR16 0.000 -12.110 4.481 -2.941
TEL H51 H H 0.000 -12.613 5.293 -3.452
TEL C46 C CR16 0.000 -11.290 4.739 -1.857
TEL H46 H H 0.000 -11.139 5.751 -1.503
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
TEL O29 n/a C26 START
TEL C26 O29 C30 .
TEL C21 C26 C15 .
TEL H21 C21 . .
TEL C25 C21 H251 .
TEL H253 C25 . .
TEL H252 C25 . .
TEL H251 C25 . .
TEL C15 C21 O9 .
TEL O20 C15 . .
TEL O9 C15 C4 .
TEL C4 O9 C8 .
TEL H4 C4 . .
TEL C8 C4 C14 .
TEL H81 C8 . .
TEL H82 C8 . .
TEL C14 C8 H141 .
TEL H143 C14 . .
TEL H142 C14 . .
TEL H141 C14 . .
TEL C30 C26 C34 .
TEL H30 C30 . .
TEL C35 C30 H351 .
TEL H353 C35 . .
TEL H352 C35 . .
TEL H351 C35 . .
TEL C34 C30 C28 .
TEL H34 C34 . .
TEL O39 C34 C42 .
TEL C42 O39 O45 .
TEL H42 C42 . .
TEL O45 C42 C50 .
TEL C50 O45 C54 .
TEL H50 C50 . .
TEL C55 C50 H551 .
TEL H553 C55 . .
TEL H552 C55 . .
TEL H551 C55 . .
TEL C54 C50 C49 .
TEL H541 C54 . .
TEL H542 C54 . .
TEL C49 C54 C44 .
TEL H49 C49 . .
TEL N53 C49 C57 .
TEL C58 N53 H581 .
TEL H583 C58 . .
TEL H582 C58 . .
TEL H581 C58 . .
TEL C57 N53 H571 .
TEL H573 C57 . .
TEL H572 C57 . .
TEL H571 C57 . .
TEL C44 C49 O48 .
TEL H44 C44 . .
TEL O48 C44 H48 .
TEL H48 O48 . .
TEL C28 C34 C24 .
TEL C33 C28 H331 .
TEL H333 C33 . .
TEL H332 C33 . .
TEL H331 C33 . .
TEL O32 C28 C38 .
TEL C38 O32 H381 .
TEL H383 C38 . .
TEL H382 C38 . .
TEL H381 C38 . .
TEL C24 C28 C19 .
TEL H241 C24 . .
TEL H242 C24 . .
TEL C19 C24 C13 .
TEL H19 C19 . .
TEL C23 C19 H231 .
TEL H233 C23 . .
TEL H232 C23 . .
TEL H231 C23 . .
TEL C13 C19 C7 .
TEL O18 C13 . .
TEL C7 C13 C3 .
TEL H7 C7 . .
TEL C12 C7 H121 .
TEL H123 C12 . .
TEL H122 C12 . .
TEL H121 C12 . .
TEL C3 C7 N6 .
TEL H3 C3 . .
TEL N6 C3 C11 .
TEL C10 N6 O5 .
TEL O16 C10 . .
TEL O5 C10 C2 .
TEL C2 O5 C1 .
TEL C1 C2 H11 .
TEL H13 C1 . .
TEL H12 C1 . .
TEL H11 C1 . .
TEL C11 N6 C17 .
TEL H111 C11 . .
TEL H112 C11 . .
TEL C17 C11 C22 .
TEL H171 C17 . .
TEL H172 C17 . .
TEL C22 C17 C27 .
TEL H221 C22 . .
TEL H222 C22 . .
TEL C27 C22 N31 .
TEL H271 C27 . .
TEL H272 C27 . .
TEL N31 C27 C37 .
TEL C37 N31 N41 .
TEL H37 C37 . .
TEL N41 C37 C40 .
TEL C40 N41 C43 .
TEL C36 C40 H36 .
TEL H36 C36 . .
TEL C43 C40 C47 .
TEL C47 C43 N52 .
TEL H47 C47 . .
TEL N52 C47 C56 .
TEL C56 N52 C51 .
TEL H56 C56 . .
TEL C51 C56 C46 .
TEL H51 C51 . .
TEL C46 C51 H46 .
TEL H46 C46 . END
TEL C2 C3 . ADD
TEL C2 C4 . ADD
TEL N31 C36 . ADD
TEL C42 C44 . ADD
TEL C43 C46 . 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
TEL C1 C2 single 1.524 0.020
TEL H11 C1 single 1.059 0.020
TEL H12 C1 single 1.059 0.020
TEL H13 C1 single 1.059 0.020
TEL C2 C3 single 1.524 0.020
TEL C2 C4 single 1.524 0.020
TEL C2 O5 single 1.426 0.020
TEL N6 C3 single 1.455 0.020
TEL C3 C7 single 1.524 0.020
TEL H3 C3 single 1.099 0.020
TEL C8 C4 single 1.524 0.020
TEL C4 O9 single 1.426 0.020
TEL H4 C4 single 1.099 0.020
TEL O5 C10 single 1.454 0.020
TEL C10 N6 single 1.330 0.020
TEL C11 N6 single 1.455 0.020
TEL C12 C7 single 1.524 0.020
TEL C7 C13 single 1.500 0.020
TEL H7 C7 single 1.099 0.020
TEL C14 C8 single 1.513 0.020
TEL H81 C8 single 1.092 0.020
TEL H82 C8 single 1.092 0.020
TEL O9 C15 deloc 1.454 0.020
TEL O16 C10 double 1.220 0.020
TEL C17 C11 single 1.524 0.020
TEL H111 C11 single 1.092 0.020
TEL H112 C11 single 1.092 0.020
TEL H121 C12 single 1.059 0.020
TEL H122 C12 single 1.059 0.020
TEL H123 C12 single 1.059 0.020
TEL O18 C13 double 1.220 0.020
TEL C13 C19 single 1.500 0.020
TEL H141 C14 single 1.059 0.020
TEL H142 C14 single 1.059 0.020
TEL H143 C14 single 1.059 0.020
TEL O20 C15 deloc 1.220 0.020
TEL C15 C21 single 1.500 0.020
TEL C22 C17 single 1.524 0.020
TEL H171 C17 single 1.092 0.020
TEL H172 C17 single 1.092 0.020
TEL C23 C19 single 1.524 0.020
TEL C19 C24 single 1.524 0.020
TEL H19 C19 single 1.099 0.020
TEL C25 C21 single 1.524 0.020
TEL C21 C26 single 1.500 0.020
TEL H21 C21 single 1.099 0.020
TEL C27 C22 single 1.524 0.020
TEL H221 C22 single 1.092 0.020
TEL H222 C22 single 1.092 0.020
TEL H231 C23 single 1.059 0.020
TEL H232 C23 single 1.059 0.020
TEL H233 C23 single 1.059 0.020
TEL C24 C28 single 1.524 0.020
TEL H241 C24 single 1.092 0.020
TEL H242 C24 single 1.092 0.020
TEL H251 C25 single 1.059 0.020
TEL H252 C25 single 1.059 0.020
TEL H253 C25 single 1.059 0.020
TEL C26 O29 double 1.220 0.020
TEL C30 C26 single 1.500 0.020
TEL N31 C27 single 1.462 0.020
TEL H271 C27 single 1.092 0.020
TEL H272 C27 single 1.092 0.020
TEL O32 C28 single 1.426 0.020
TEL C33 C28 single 1.524 0.020
TEL C28 C34 single 1.524 0.020
TEL C34 C30 single 1.524 0.020
TEL C35 C30 single 1.524 0.020
TEL H30 C30 single 1.099 0.020
TEL N31 C36 single 1.337 0.020
TEL C37 N31 single 1.337 0.020
TEL C38 O32 single 1.426 0.020
TEL H331 C33 single 1.059 0.020
TEL H332 C33 single 1.059 0.020
TEL H333 C33 single 1.059 0.020
TEL O39 C34 single 1.426 0.020
TEL H34 C34 single 1.099 0.020
TEL H351 C35 single 1.059 0.020
TEL H352 C35 single 1.059 0.020
TEL H353 C35 single 1.059 0.020
TEL C36 C40 double 1.387 0.020
TEL H36 C36 single 1.083 0.020
TEL N41 C37 double 1.350 0.020
TEL H37 C37 single 1.083 0.020
TEL H381 C38 single 1.059 0.020
TEL H382 C38 single 1.059 0.020
TEL H383 C38 single 1.059 0.020
TEL C42 O39 single 1.426 0.020
TEL C40 N41 single 1.350 0.020
TEL C43 C40 single 1.490 0.020
TEL C42 C44 single 1.524 0.020
TEL O45 C42 single 1.426 0.020
TEL H42 C42 single 1.099 0.020
TEL C43 C46 double 1.390 0.020
TEL C47 C43 single 1.390 0.020
TEL O48 C44 single 1.432 0.020
TEL C44 C49 single 1.524 0.020
TEL H44 C44 single 1.099 0.020
TEL C50 O45 single 1.426 0.020
TEL C46 C51 single 1.390 0.020
TEL H46 C46 single 1.083 0.020
TEL N52 C47 double 1.337 0.020
TEL H47 C47 single 1.083 0.020
TEL H48 O48 single 0.967 0.020
TEL N53 C49 single 1.469 0.020
TEL C49 C54 single 1.524 0.020
TEL H49 C49 single 1.099 0.020
TEL C54 C50 single 1.524 0.020
TEL C55 C50 single 1.524 0.020
TEL H50 C50 single 1.099 0.020
TEL C51 C56 double 1.390 0.020
TEL H51 C51 single 1.083 0.020
TEL C56 N52 single 1.337 0.020
TEL C57 N53 single 1.469 0.020
TEL C58 N53 single 1.469 0.020
TEL H541 C54 single 1.092 0.020
TEL H542 C54 single 1.092 0.020
TEL H551 C55 single 1.059 0.020
TEL H552 C55 single 1.059 0.020
TEL H553 C55 single 1.059 0.020
TEL H56 C56 single 1.083 0.020
TEL H571 C57 single 1.059 0.020
TEL H572 C57 single 1.059 0.020
TEL H573 C57 single 1.059 0.020
TEL H581 C58 single 1.059 0.020
TEL H582 C58 single 1.059 0.020
TEL H583 C58 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
TEL O29 C26 C21 120.500 3.000
TEL O29 C26 C30 120.500 3.000
TEL C21 C26 C30 120.000 3.000
TEL C26 C21 H21 108.810 3.000
TEL C26 C21 C25 109.470 3.000
TEL C26 C21 C15 111.000 3.000
TEL H21 C21 C25 108.340 3.000
TEL H21 C21 C15 108.810 3.000
TEL C25 C21 C15 109.470 3.000
TEL C21 C25 H253 109.470 3.000
TEL C21 C25 H252 109.470 3.000
TEL C21 C25 H251 109.470 3.000
TEL H253 C25 H252 109.470 3.000
TEL H253 C25 H251 109.470 3.000
TEL H252 C25 H251 109.470 3.000
TEL C21 C15 O20 120.500 3.000
TEL C21 C15 O9 120.000 3.000
TEL O20 C15 O9 119.000 3.000
TEL C15 O9 C4 111.800 3.000
TEL O9 C4 H4 109.470 3.000
TEL O9 C4 C8 109.470 3.000
TEL O9 C4 C2 109.470 3.000
TEL H4 C4 C8 108.340 3.000
TEL H4 C4 C2 108.340 3.000
TEL C8 C4 C2 111.000 3.000
TEL C4 C8 H81 109.470 3.000
TEL C4 C8 H82 109.470 3.000
TEL C4 C8 C14 111.000 3.000
TEL H81 C8 H82 107.900 3.000
TEL H81 C8 C14 109.470 3.000
TEL H82 C8 C14 109.470 3.000
TEL C8 C14 H143 109.470 3.000
TEL C8 C14 H142 109.470 3.000
TEL C8 C14 H141 109.470 3.000
TEL H143 C14 H142 109.470 3.000
TEL H143 C14 H141 109.470 3.000
TEL H142 C14 H141 109.470 3.000
TEL C26 C30 H30 108.810 3.000
TEL C26 C30 C35 109.470 3.000
TEL C26 C30 C34 109.470 3.000
TEL H30 C30 C35 108.340 3.000
TEL H30 C30 C34 108.340 3.000
TEL C35 C30 C34 111.000 3.000
TEL C30 C35 H353 109.470 3.000
TEL C30 C35 H352 109.470 3.000
TEL C30 C35 H351 109.470 3.000
TEL H353 C35 H352 109.470 3.000
TEL H353 C35 H351 109.470 3.000
TEL H352 C35 H351 109.470 3.000
TEL C30 C34 H34 108.340 3.000
TEL C30 C34 O39 109.470 3.000
TEL C30 C34 C28 111.000 3.000
TEL H34 C34 O39 109.470 3.000
TEL H34 C34 C28 108.340 3.000
TEL O39 C34 C28 109.470 3.000
TEL C34 O39 C42 111.800 3.000
TEL O39 C42 H42 109.470 3.000
TEL O39 C42 O45 109.470 3.000
TEL O39 C42 C44 109.470 3.000
TEL H42 C42 O45 109.470 3.000
TEL H42 C42 C44 108.340 3.000
TEL O45 C42 C44 109.470 3.000
TEL C42 O45 C50 111.800 3.000
TEL O45 C50 H50 109.470 3.000
TEL O45 C50 C55 109.470 3.000
TEL O45 C50 C54 109.470 3.000
TEL H50 C50 C55 108.340 3.000
TEL H50 C50 C54 108.340 3.000
TEL C55 C50 C54 111.000 3.000
TEL C50 C55 H553 109.470 3.000
TEL C50 C55 H552 109.470 3.000
TEL C50 C55 H551 109.470 3.000
TEL H553 C55 H552 109.470 3.000
TEL H553 C55 H551 109.470 3.000
TEL H552 C55 H551 109.470 3.000
TEL C50 C54 H541 109.470 3.000
TEL C50 C54 H542 109.470 3.000
TEL C50 C54 C49 111.000 3.000
TEL H541 C54 H542 107.900 3.000
TEL H541 C54 C49 109.470 3.000
TEL H542 C54 C49 109.470 3.000
TEL C54 C49 H49 108.340 3.000
TEL C54 C49 N53 109.500 3.000
TEL C54 C49 C44 111.000 3.000
TEL H49 C49 N53 109.500 3.000
TEL H49 C49 C44 108.340 3.000
TEL N53 C49 C44 109.500 3.000
TEL C49 N53 C58 109.470 3.000
TEL C49 N53 C57 109.470 3.000
TEL C58 N53 C57 109.470 3.000
TEL N53 C58 H583 109.470 3.000
TEL N53 C58 H582 109.470 3.000
TEL N53 C58 H581 109.470 3.000
TEL H583 C58 H582 109.470 3.000
TEL H583 C58 H581 109.470 3.000
TEL H582 C58 H581 109.470 3.000
TEL N53 C57 H573 109.470 3.000
TEL N53 C57 H572 109.470 3.000
TEL N53 C57 H571 109.470 3.000
TEL H573 C57 H572 109.470 3.000
TEL H573 C57 H571 109.470 3.000
TEL H572 C57 H571 109.470 3.000
TEL C49 C44 H44 108.340 3.000
TEL C49 C44 O48 109.470 3.000
TEL C49 C44 C42 111.000 3.000
TEL H44 C44 O48 109.470 3.000
TEL H44 C44 C42 108.340 3.000
TEL O48 C44 C42 109.470 3.000
TEL C44 O48 H48 109.470 3.000
TEL C34 C28 C33 111.000 3.000
TEL C34 C28 O32 109.470 3.000
TEL C34 C28 C24 111.000 3.000
TEL C33 C28 O32 109.470 3.000
TEL C33 C28 C24 111.000 3.000
TEL O32 C28 C24 109.470 3.000
TEL C28 C33 H333 109.470 3.000
TEL C28 C33 H332 109.470 3.000
TEL C28 C33 H331 109.470 3.000
TEL H333 C33 H332 109.470 3.000
TEL H333 C33 H331 109.470 3.000
TEL H332 C33 H331 109.470 3.000
TEL C28 O32 C38 120.000 3.000
TEL O32 C38 H383 109.470 3.000
TEL O32 C38 H382 109.470 3.000
TEL O32 C38 H381 109.470 3.000
TEL H383 C38 H382 109.470 3.000
TEL H383 C38 H381 109.470 3.000
TEL H382 C38 H381 109.470 3.000
TEL C28 C24 H241 109.470 3.000
TEL C28 C24 H242 109.470 3.000
TEL C28 C24 C19 111.000 3.000
TEL H241 C24 H242 107.900 3.000
TEL H241 C24 C19 109.470 3.000
TEL H242 C24 C19 109.470 3.000
TEL C24 C19 H19 108.340 3.000
TEL C24 C19 C23 111.000 3.000
TEL C24 C19 C13 109.470 3.000
TEL H19 C19 C23 108.340 3.000
TEL H19 C19 C13 108.810 3.000
TEL C23 C19 C13 109.470 3.000
TEL C19 C23 H233 109.470 3.000
TEL C19 C23 H232 109.470 3.000
TEL C19 C23 H231 109.470 3.000
TEL H233 C23 H232 109.470 3.000
TEL H233 C23 H231 109.470 3.000
TEL H232 C23 H231 109.470 3.000
TEL C19 C13 O18 120.500 3.000
TEL C19 C13 C7 120.000 3.000
TEL O18 C13 C7 120.500 3.000
TEL C13 C7 H7 108.810 3.000
TEL C13 C7 C12 109.470 3.000
TEL C13 C7 C3 109.470 3.000
TEL H7 C7 C12 108.340 3.000
TEL H7 C7 C3 108.340 3.000
TEL C12 C7 C3 111.000 3.000
TEL C7 C12 H123 109.470 3.000
TEL C7 C12 H122 109.470 3.000
TEL C7 C12 H121 109.470 3.000
TEL H123 C12 H122 109.470 3.000
TEL H123 C12 H121 109.470 3.000
TEL H122 C12 H121 109.470 3.000
TEL C7 C3 H3 108.340 3.000
TEL C7 C3 N6 105.000 3.000
TEL C7 C3 C2 111.000 3.000
TEL H3 C3 N6 109.470 3.000
TEL H3 C3 C2 108.340 3.000
TEL N6 C3 C2 109.500 3.000
TEL C3 N6 C10 121.000 3.000
TEL C3 N6 C11 112.000 3.000
TEL C10 N6 C11 127.000 3.000
TEL N6 C10 O16 123.000 3.000
TEL N6 C10 O5 120.000 3.000
TEL O16 C10 O5 119.000 3.000
TEL C10 O5 C2 120.000 3.000
TEL O5 C2 C1 109.470 3.000
TEL O5 C2 C3 109.470 3.000
TEL O5 C2 C4 109.470 3.000
TEL C3 C2 C4 111.000 3.000
TEL C1 C2 C3 111.000 3.000
TEL C1 C2 C4 111.000 3.000
TEL C2 C1 H13 109.470 3.000
TEL C2 C1 H12 109.470 3.000
TEL C2 C1 H11 109.470 3.000
TEL H13 C1 H12 109.470 3.000
TEL H13 C1 H11 109.470 3.000
TEL H12 C1 H11 109.470 3.000
TEL N6 C11 H111 109.470 3.000
TEL N6 C11 H112 109.470 3.000
TEL N6 C11 C17 105.000 3.000
TEL H111 C11 H112 107.900 3.000
TEL H111 C11 C17 109.470 3.000
TEL H112 C11 C17 109.470 3.000
TEL C11 C17 H171 109.470 3.000
TEL C11 C17 H172 109.470 3.000
TEL C11 C17 C22 111.000 3.000
TEL H171 C17 H172 107.900 3.000
TEL H171 C17 C22 109.470 3.000
TEL H172 C17 C22 109.470 3.000
TEL C17 C22 H221 109.470 3.000
TEL C17 C22 H222 109.470 3.000
TEL C17 C22 C27 111.000 3.000
TEL H221 C22 H222 107.900 3.000
TEL H221 C22 C27 109.470 3.000
TEL H222 C22 C27 109.470 3.000
TEL C22 C27 H271 109.470 3.000
TEL C22 C27 H272 109.470 3.000
TEL C22 C27 N31 109.500 3.000
TEL H271 C27 H272 107.900 3.000
TEL H271 C27 N31 109.500 3.000
TEL H272 C27 N31 109.500 3.000
TEL C27 N31 C37 126.000 3.000
TEL C27 N31 C36 126.000 3.000
TEL C37 N31 C36 108.000 3.000
TEL N31 C37 H37 126.000 3.000
TEL N31 C37 N41 108.000 3.000
TEL H37 C37 N41 126.000 3.000
TEL C37 N41 C40 108.000 3.000
TEL N41 C40 C36 108.000 3.000
TEL N41 C40 C43 126.000 3.000
TEL C36 C40 C43 126.000 3.000
TEL C40 C36 H36 126.000 3.000
TEL C40 C36 N31 108.000 3.000
TEL H36 C36 N31 126.000 3.000
TEL C40 C43 C47 120.000 3.000
TEL C40 C43 C46 120.000 3.000
TEL C47 C43 C46 120.000 3.000
TEL C43 C47 H47 120.000 3.000
TEL C43 C47 N52 120.000 3.000
TEL H47 C47 N52 120.000 3.000
TEL C47 N52 C56 120.000 3.000
TEL N52 C56 H56 120.000 3.000
TEL N52 C56 C51 120.000 3.000
TEL H56 C56 C51 120.000 3.000
TEL C56 C51 H51 120.000 3.000
TEL C56 C51 C46 120.000 3.000
TEL H51 C51 C46 120.000 3.000
TEL C51 C46 H46 120.000 3.000
TEL C51 C46 C43 120.000 3.000
TEL H46 C46 C43 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
TEL var_1 O29 C26 C21 C15 80.280 20.000 3
TEL var_2 C26 C21 C25 H251 177.471 20.000 3
TEL var_3 C26 C21 C15 O9 135.622 20.000 3
TEL var_4 C21 C15 O9 C4 169.159 20.000 1
TEL var_5 C15 O9 C4 C8 -107.745 20.000 1
TEL var_6 O9 C4 C8 C14 56.963 20.000 3
TEL var_7 C4 C8 C14 H141 -179.965 20.000 3
TEL var_8 O29 C26 C30 C34 -44.014 20.000 3
TEL var_9 C26 C30 C35 H351 60.015 20.000 3
TEL var_10 C26 C30 C34 C28 -130.029 20.000 3
TEL var_11 C30 C34 O39 C42 -89.985 20.000 1
TEL var_12 C34 O39 C42 O45 -59.803 20.000 1
TEL var_13 O39 C42 C44 C49 180.000 20.000 3
TEL var_14 O39 C42 O45 C50 180.000 20.000 1
TEL var_15 C42 O45 C50 C54 60.000 20.000 1
TEL var_16 O45 C50 C55 H551 59.975 20.000 3
TEL var_17 O45 C50 C54 C49 -60.000 20.000 3
TEL var_18 C50 C54 C49 C44 60.000 20.000 3
TEL var_19 C54 C49 N53 C57 -47.130 20.000 1
TEL var_20 C49 N53 C58 H581 176.329 20.000 1
TEL var_21 C49 N53 C57 H571 -172.337 20.000 1
TEL var_22 C54 C49 C44 O48 180.000 20.000 3
TEL var_23 C49 C44 O48 H48 -179.972 20.000 1
TEL var_24 C30 C34 C28 C24 87.597 20.000 1
TEL var_25 C34 C28 C33 H331 49.699 20.000 1
TEL var_26 C34 C28 O32 C38 173.828 20.000 1
TEL var_27 C28 O32 C38 H381 174.793 20.000 1
TEL var_28 C34 C28 C24 C19 -121.594 20.000 1
TEL var_29 C28 C24 C19 C13 -169.431 20.000 3
TEL var_30 C24 C19 C23 H231 -178.922 20.000 3
TEL var_31 C24 C19 C13 C7 -128.669 20.000 3
TEL var_32 C19 C13 C7 C3 90.325 20.000 3
TEL var_33 C13 C7 C12 H121 65.353 20.000 3
TEL var_34 C13 C7 C3 N6 101.117 20.000 3
TEL var_35 C7 C3 N6 C11 -60.000 20.000 3
TEL CONST_1 C3 N6 C10 O5 0.000 0.000 0
TEL var_36 N6 C10 O5 C2 0.000 20.000 1
TEL var_37 C10 O5 C2 C1 -120.000 20.000 1
TEL var_38 O5 C2 C3 C7 -120.000 20.000 1
TEL var_39 O5 C2 C4 O9 166.441 20.000 1
TEL var_40 O5 C2 C1 H11 -61.424 20.000 1
TEL var_41 C3 N6 C11 C17 -85.768 20.000 1
TEL var_42 N6 C11 C17 C22 -175.178 20.000 3
TEL var_43 C11 C17 C22 C27 179.962 20.000 3
TEL var_44 C17 C22 C27 N31 179.983 20.000 3
TEL var_45 C22 C27 N31 C37 89.996 20.000 1
TEL CONST_2 C27 N31 C36 C40 180.000 0.000 0
TEL CONST_3 C27 N31 C37 N41 180.000 0.000 0
TEL CONST_4 N31 C37 N41 C40 0.000 0.000 0
TEL CONST_5 C37 N41 C40 C43 180.000 0.000 0
TEL CONST_6 N41 C40 C36 N31 0.000 0.000 0
TEL var_46 N41 C40 C43 C47 -140.283 20.000 1
TEL CONST_7 C40 C43 C46 C51 180.000 0.000 0
TEL CONST_8 C40 C43 C47 N52 180.000 0.000 0
TEL CONST_9 C43 C47 N52 C56 0.000 0.000 0
TEL CONST_10 C47 N52 C56 C51 0.000 0.000 0
TEL CONST_11 N52 C56 C51 C46 0.000 0.000 0
TEL CONST_12 C56 C51 C46 C43 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
TEL chir_01 C2 C1 C3 C4 positiv
TEL chir_02 C3 C2 N6 C7 positiv
TEL chir_03 C4 C2 C8 O9 negativ
TEL chir_04 C7 C3 C12 C13 negativ
TEL chir_05 C19 C13 C23 C24 positiv
TEL chir_06 C21 C15 C25 C26 negativ
TEL chir_07 C28 C24 O32 C33 positiv
TEL chir_08 C30 C26 C34 C35 negativ
TEL chir_09 C34 C28 C30 O39 negativ
TEL chir_10 C42 O39 C44 O45 negativ
TEL chir_11 C44 C42 O48 C49 positiv
TEL chir_12 C49 C44 N53 C54 negativ
TEL chir_13 C50 O45 C54 C55 negativ
TEL chir_14 N53 C49 C57 C58 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
TEL plan-1 N6 0.020
TEL plan-1 C3 0.020
TEL plan-1 C10 0.020
TEL plan-1 C11 0.020
TEL plan-2 C10 0.020
TEL plan-2 O5 0.020
TEL plan-2 N6 0.020
TEL plan-2 O16 0.020
TEL plan-3 C13 0.020
TEL plan-3 C7 0.020
TEL plan-3 O18 0.020
TEL plan-3 C19 0.020
TEL plan-4 C15 0.020
TEL plan-4 O9 0.020
TEL plan-4 O20 0.020
TEL plan-4 C21 0.020
TEL plan-5 C26 0.020
TEL plan-5 C21 0.020
TEL plan-5 O29 0.020
TEL plan-5 C30 0.020
TEL plan-6 N31 0.020
TEL plan-6 C27 0.020
TEL plan-6 C36 0.020
TEL plan-6 C37 0.020
TEL plan-6 C40 0.020
TEL plan-6 N41 0.020
TEL plan-6 H36 0.020
TEL plan-6 H37 0.020
TEL plan-6 C43 0.020
TEL plan-7 C43 0.020
TEL plan-7 C40 0.020
TEL plan-7 C46 0.020
TEL plan-7 C47 0.020
TEL plan-7 C51 0.020
TEL plan-7 N52 0.020
TEL plan-7 C56 0.020
TEL plan-7 H46 0.020
TEL plan-7 H47 0.020
TEL plan-7 H51 0.020
TEL plan-7 H56 0.020
# ------------------------------------------------------
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