# # This file has been generated by the program # ACEDRG version 150, database version 07 # RDKit version 2015.03.1 # 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 FDA FDA "DIHYDROFLAVINE-ADENINE DINUCLEOTIDE" NON-POLYMER 86 53 . # data_comp_FDA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z FDA PA P P 0 -1.826 -1.282 -3.513 FDA O1A O O 0.000 -0.800 -2.333 -3.765 FDA O2A O OP -1.000 -3.238 -1.733 -3.372 FDA O5B O O2 0.000 -1.749 -0.195 -4.685 FDA C5B C CH2 0.000 -2.000 -0.735 -6.000 FDA C4B C CH1 0.000 -2.061 0.351 -7.045 FDA O4B O O2 0.000 -0.714 0.784 -7.373 FDA C3B C CH1 0.000 -2.690 -0.067 -8.386 FDA O3B O OH1 0.000 -3.471 0.980 -8.938 FDA C2B C CH1 0.000 -1.456 -0.389 -9.234 FDA O2B O OH1 0.000 -1.689 -0.344 -10.624 FDA C1B C CH1 0.000 -0.534 0.730 -8.769 FDA N9A N NR5 0.000 0.875 0.518 -9.098 FDA C8A C CR15 0.000 1.837 -0.113 -8.345 FDA N7A N NRD5 0.000 3.016 -0.140 -8.917 FDA C5A C CR56 0.000 2.826 0.511 -10.128 FDA C6A C CR6 0.000 3.700 0.812 -11.203 FDA N6A N NH2 0.000 4.992 0.478 -11.218 FDA N1A N NRD6 0.000 3.184 1.478 -12.274 FDA C2A C CR16 0.000 1.880 1.813 -12.254 FDA N3A N NRD6 0.000 0.971 1.583 -11.301 FDA C4A C CR56 0.000 1.507 0.921 -10.251 FDA N1 N NR6 0.000 2.646 -1.453 7.717 FDA C2 C CR6 0.000 3.987 -1.492 8.046 FDA O2 O O 0.000 4.725 -2.343 7.573 FDA N3 N NR6 0.000 4.449 -0.538 8.926 FDA C4 C CR6 0.000 3.662 0.452 9.499 FDA O4 O O 0.000 4.182 1.255 10.275 FDA C4X C CR66 0.000 2.284 0.471 9.139 FDA N5 N NR6 0.000 1.414 1.416 9.657 FDA C5X C CR66 0.000 0.047 1.217 9.685 FDA C6 C CR16 0.000 -0.776 1.936 10.579 FDA C7 C CR6 0.000 -2.138 1.749 10.617 FDA C7M C CH3 0.000 -2.939 2.561 11.605 FDA C8 C CR6 0.000 -2.742 0.782 9.720 FDA C8M C CH3 0.000 -4.231 0.534 9.716 FDA C9 C CR16 0.000 -1.938 0.075 8.848 FDA C9A C CR66 0.000 -0.527 0.270 8.797 FDA N10 N NR6 0.000 0.362 -0.454 7.888 FDA C10 C CR66 0.000 1.769 -0.515 8.227 FDA "C1'" C CH2 0.000 -0.118 -1.000 6.600 FDA "C2'" C CH1 0.000 0.167 -0.077 5.420 FDA "O2'" O OH1 0.000 -0.551 1.145 5.628 FDA "C3'" C CH1 0.000 -0.230 -0.763 4.104 FDA "O3'" O OH1 0.000 0.693 -1.831 3.865 FDA "C4'" C CH1 0.000 -0.309 0.075 2.816 FDA "O4'" O OH1 0.000 -0.908 1.351 3.056 FDA "C5'" C CH2 0.000 -1.109 -0.640 1.741 FDA "O5'" O O2 0.000 -0.931 -0.230 0.375 FDA P P P 0.000 -1.415 -1.265 -0.759 FDA O1P O O 0.000 -0.400 -2.353 -0.800 FDA O2P O OP -1.000 -2.818 -1.630 -0.414 FDA O3P O O2 0.000 -1.414 -0.481 -2.172 FDA H1 H H 0.000 -2.869 -1.232 -5.997 FDA H2 H H 0.000 -1.277 -1.380 -6.241 FDA H3 H H 0.000 -2.559 1.113 -6.671 FDA H4 H H 0.000 -3.248 -0.879 -8.276 FDA H5 H H 0.000 -4.254 0.928 -8.626 FDA H6 H H 0.000 -1.080 -1.281 -8.977 FDA H7 H H 0.000 -2.064 -1.061 -10.864 FDA H8 H H 0.000 -0.835 1.574 -9.171 FDA H9 H H 0.000 1.666 -0.487 -7.496 FDA H10 H H 0.000 5.550 0.890 -11.764 FDA H11 H H 0.000 5.287 -0.154 -10.678 FDA H12 H H 0.000 1.565 2.274 -13.016 FDA H13 H H 0.000 2.379 -2.066 7.165 FDA H14 H H 0.000 5.316 -0.565 9.139 FDA H15 H H 0.000 1.735 2.188 9.973 FDA H16 H H 0.000 -0.383 2.569 11.169 FDA H17 H H 0.000 -3.876 2.583 11.362 FDA H18 H H 0.000 -2.849 2.173 12.491 FDA H19 H H 0.000 -2.600 3.471 11.622 FDA H20 H H 0.000 -4.462 -0.148 9.064 FDA H21 H H 0.000 -4.513 0.240 10.597 FDA H22 H H 0.000 -4.696 1.356 9.491 FDA H23 H H 0.000 -2.347 -0.548 8.275 FDA H24 H H 0.000 0.305 -1.863 6.444 FDA H25 H H 0.000 -1.072 -1.168 6.634 FDA H26 H H 0.000 1.137 0.130 5.400 FDA H27 H H 0.000 -1.385 1.000 5.693 FDA H28 H H 0.000 -1.128 -1.173 4.246 FDA H29 H H 0.000 1.483 -1.538 3.764 FDA H30 H H 0.000 0.622 0.226 2.471 FDA H31 H H 0.000 -1.693 1.289 3.371 FDA H32 H H 0.000 -0.893 -1.603 1.791 FDA H33 H H 0.000 -2.068 -0.539 1.954 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.aromatic _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd FDA PA O1A double n 1.489 0.010 FDA PA O2A single n 1.489 0.010 FDA PA O5B single n 1.598 0.010 FDA PA O3P single n 1.603 0.020 FDA O5B C5B single n 1.438 0.012 FDA C5B C4B single n 1.508 0.010 FDA C4B O4B single n 1.450 0.010 FDA C4B C3B single n 1.535 0.010 FDA O4B C1B single n 1.408 0.010 FDA C3B O3B single n 1.417 0.011 FDA C3B C2B single n 1.531 0.010 FDA C2B O2B single n 1.410 0.010 FDA C2B C1B single n 1.525 0.010 FDA C1B N9A single n 1.459 0.011 FDA N9A C8A aromatic y 1.372 0.010 FDA N9A C4A aromatic y 1.374 0.010 FDA C8A N7A aromatic y 1.311 0.010 FDA N7A C5A aromatic y 1.389 0.010 FDA C5A C6A aromatic y 1.409 0.010 FDA C5A C4A aromatic y 1.381 0.010 FDA C6A N6A single n 1.332 0.010 FDA C6A N1A aromatic y 1.354 0.010 FDA N1A C2A aromatic y 1.339 0.010 FDA C2A N3A aromatic y 1.330 0.010 FDA N3A C4A aromatic y 1.344 0.010 FDA N1 C2 aromatic y 1.371 0.012 FDA N1 C10 aromatic y 1.363 0.012 FDA C2 O2 double n 1.220 0.011 FDA C2 N3 aromatic y 1.372 0.012 FDA N3 C4 aromatic y 1.383 0.011 FDA C4 O4 double n 1.227 0.020 FDA C4 C4X aromatic y 1.404 0.016 FDA C4X N5 single n 1.366 0.019 FDA C4X C10 aromatic y 1.417 0.014 FDA N5 C5X single n 1.363 0.020 FDA C5X C6 aromatic y 1.401 0.014 FDA C5X C9A aromatic y 1.407 0.010 FDA C6 C7 aromatic y 1.370 0.010 FDA C7 C7M single n 1.504 0.010 FDA C7 C8 aromatic y 1.422 0.015 FDA C8 C8M single n 1.504 0.010 FDA C8 C9 aromatic y 1.370 0.010 FDA C9 C9A aromatic y 1.399 0.014 FDA C9A N10 single n 1.395 0.019 FDA N10 C10 single n 1.395 0.019 FDA N10 "C1'" single n 1.469 0.010 FDA "C1'" "C2'" single n 1.517 0.014 FDA "C2'" "O2'" single n 1.426 0.020 FDA "C2'" "C3'" single n 1.530 0.010 FDA "C3'" "O3'" single n 1.428 0.010 FDA "C3'" "C4'" single n 1.530 0.010 FDA "C4'" "O4'" single n 1.429 0.010 FDA "C4'" "C5'" single n 1.514 0.011 FDA "C5'" "O5'" single n 1.433 0.010 FDA "O5'" P single n 1.605 0.012 FDA P O1P double n 1.489 0.010 FDA P O2P single n 1.489 0.010 FDA P O3P single n 1.603 0.020 FDA C5B H1 single n 0.999 0.020 FDA C5B H2 single n 0.999 0.020 FDA C4B H3 single n 0.984 0.020 FDA C3B H4 single n 0.991 0.020 FDA O3B H5 single n 0.844 0.020 FDA C2B H6 single n 1.001 0.020 FDA O2B H7 single n 0.844 0.020 FDA C1B H8 single n 0.983 0.020 FDA C8A H9 single n 0.943 0.020 FDA N6A H10 single n 0.881 0.020 FDA N6A H11 single n 0.881 0.020 FDA C2A H12 single n 0.945 0.020 FDA N1 H13 single n 0.872 0.020 FDA N3 H14 single n 0.890 0.020 FDA N5 H15 single n 0.894 0.020 FDA C6 H16 single n 0.950 0.010 FDA C7M H17 single n 0.971 0.014 FDA C7M H18 single n 0.971 0.014 FDA C7M H19 single n 0.971 0.014 FDA C8M H20 single n 0.971 0.014 FDA C8M H21 single n 0.971 0.014 FDA C8M H22 single n 0.971 0.014 FDA C9 H23 single n 0.943 0.012 FDA "C1'" H24 single n 0.980 0.017 FDA "C1'" H25 single n 0.980 0.017 FDA "C2'" H26 single n 0.992 0.019 FDA "O2'" H27 single n 0.848 0.020 FDA "C3'" H28 single n 0.996 0.020 FDA "O3'" H29 single n 0.848 0.020 FDA "C4'" H30 single n 1.004 0.020 FDA "O4'" H31 single n 0.848 0.020 FDA "C5'" H32 single n 0.988 0.014 FDA "C5'" H33 single n 0.988 0.014 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 FDA O1A PA O2A 118.317 2.30 FDA O1A PA O5B 109.478 1.50 FDA O1A PA O3P 108.926 2.05 FDA O2A PA O5B 109.478 1.50 FDA O2A PA O3P 108.926 2.05 FDA O5B PA O3P 100.164 1.65 FDA PA O5B C5B 116.334 1.50 FDA O5B C5B C4B 109.377 1.50 FDA O5B C5B H1 109.853 1.50 FDA O5B C5B H2 109.853 1.50 FDA C4B C5B H1 109.597 1.50 FDA C4B C5B H2 109.597 1.50 FDA H1 C5B H2 108.494 1.50 FDA C5B C4B O4B 109.261 1.50 FDA C5B C4B C3B 116.140 1.63 FDA C5B C4B H3 108.305 1.50 FDA O4B C4B C3B 105.417 1.50 FDA O4B C4B H3 108.950 1.50 FDA C3B C4B H3 109.360 1.76 FDA C4B O4B C1B 109.891 1.50 FDA C4B C3B O3B 111.380 2.53 FDA C4B C3B C2B 102.594 1.50 FDA C4B C3B H4 110.461 2.50 FDA O3B C3B C2B 111.565 2.78 FDA O3B C3B H4 110.231 1.74 FDA C2B C3B H4 110.553 1.74 FDA C3B O3B H5 108.728 3.00 FDA C3B C2B O2B 112.795 2.41 FDA C3B C2B C1B 101.239 1.50 FDA C3B C2B H6 110.503 1.56 FDA O2B C2B C1B 111.715 2.69 FDA O2B C2B H6 110.464 1.94 FDA C1B C2B H6 110.636 1.70 FDA C2B O2B H7 109.047 2.11 FDA O4B C1B C2B 106.047 1.50 FDA O4B C1B N9A 108.603 1.50 FDA O4B C1B H8 109.776 1.50 FDA C2B C1B N9A 113.554 1.57 FDA C2B C1B H8 109.015 1.50 FDA N9A C1B H8 109.538 1.50 FDA C1B N9A C8A 126.869 1.83 FDA C1B N9A C4A 127.416 1.81 FDA C8A N9A C4A 105.715 1.50 FDA N9A C8A N7A 113.443 1.50 FDA N9A C8A H9 123.219 1.50 FDA N7A C8A H9 123.338 1.50 FDA C8A N7A C5A 104.727 1.50 FDA N7A C5A C6A 132.253 1.50 FDA N7A C5A C4A 110.499 1.50 FDA C6A C5A C4A 117.248 1.50 FDA C5A C6A N6A 123.780 1.50 FDA C5A C6A N1A 117.411 1.50 FDA N6A C6A N1A 118.810 1.50 FDA C6A N6A H10 119.682 2.42 FDA C6A N6A H11 119.682 2.42 FDA H10 N6A H11 120.636 2.79 FDA C6A N1A C2A 118.552 1.50 FDA N1A C2A N3A 129.295 1.50 FDA N1A C2A H12 115.349 1.50 FDA N3A C2A H12 115.356 1.50 FDA C2A N3A C4A 111.018 1.50 FDA N9A C4A C5A 105.617 1.50 FDA N9A C4A N3A 127.906 1.50 FDA C5A C4A N3A 126.477 1.50 FDA C2 N1 C10 122.050 1.50 FDA C2 N1 H13 117.345 2.25 FDA C10 N1 H13 120.605 1.50 FDA N1 C2 O2 120.659 1.72 FDA N1 C2 N3 117.339 1.50 FDA O2 C2 N3 122.002 1.50 FDA C2 N3 C4 124.876 1.50 FDA C2 N3 H14 117.065 2.05 FDA C4 N3 H14 118.059 1.86 FDA N3 C4 O4 119.302 1.50 FDA N3 C4 C4X 117.154 1.50 FDA O4 C4 C4X 123.544 1.60 FDA C4 C4X N5 120.907 1.50 FDA C4 C4X C10 119.300 1.50 FDA N5 C4X C10 119.793 1.50 FDA C4X N5 C5X 121.958 1.82 FDA C4X N5 H15 118.924 2.60 FDA C5X N5 H15 119.119 2.84 FDA N5 C5X C6 121.709 1.50 FDA N5 C5X C9A 118.795 1.50 FDA C6 C5X C9A 119.496 1.50 FDA C5X C6 C7 120.922 1.50 FDA C5X C6 H16 119.814 1.50 FDA C7 C6 H16 119.265 1.50 FDA C6 C7 C7M 119.960 1.50 FDA C6 C7 C8 119.580 1.50 FDA C7M C7 C8 120.459 1.50 FDA C7 C7M H17 109.769 1.50 FDA C7 C7M H18 109.769 1.50 FDA C7 C7M H19 109.769 1.50 FDA H17 C7M H18 109.351 1.50 FDA H17 C7M H19 109.351 1.50 FDA H18 C7M H19 109.351 1.50 FDA C7 C8 C8M 120.459 1.50 FDA C7 C8 C9 119.580 1.50 FDA C8M C8 C9 119.960 1.50 FDA C8 C8M H20 109.769 1.50 FDA C8 C8M H21 109.769 1.50 FDA C8 C8M H22 109.769 1.50 FDA H20 C8M H21 109.351 1.50 FDA H20 C8M H22 109.351 1.50 FDA H21 C8M H22 109.351 1.50 FDA C8 C9 C9A 120.922 1.50 FDA C8 C9 H23 119.265 1.50 FDA C9A C9 H23 119.814 1.50 FDA C5X C9A C9 119.496 1.50 FDA C5X C9A N10 119.630 1.50 FDA C9 C9A N10 120.874 1.50 FDA C9A N10 C10 120.091 2.33 FDA C9A N10 "C1'" 119.559 1.50 FDA C10 N10 "C1'" 120.350 1.50 FDA N1 C10 C4X 119.282 3.00 FDA N1 C10 N10 120.985 1.80 FDA C4X C10 N10 119.733 1.50 FDA N10 "C1'" "C2'" 111.925 1.91 FDA N10 "C1'" H24 108.987 1.50 FDA N10 "C1'" H25 108.987 1.50 FDA "C2'" "C1'" H24 109.183 1.50 FDA "C2'" "C1'" H25 109.183 1.50 FDA H24 "C1'" H25 107.870 1.50 FDA "C1'" "C2'" "O2'" 108.279 1.50 FDA "C1'" "C2'" "C3'" 110.543 1.76 FDA "C1'" "C2'" H26 108.722 1.50 FDA "O2'" "C2'" "C3'" 109.411 2.02 FDA "O2'" "C2'" H26 108.164 1.93 FDA "C3'" "C2'" H26 108.477 1.78 FDA "C2'" "O2'" H27 109.269 3.00 FDA "C2'" "C3'" "O3'" 109.411 2.02 FDA "C2'" "C3'" "C4'" 113.669 2.10 FDA "C2'" "C3'" H28 108.477 1.78 FDA "O3'" "C3'" "C4'" 109.164 1.97 FDA "O3'" "C3'" H28 108.238 1.50 FDA "C4'" "C3'" H28 108.336 1.50 FDA "C3'" "O3'" H29 108.581 3.00 FDA "C3'" "C4'" "O4'" 109.549 1.85 FDA "C3'" "C4'" "C5'" 112.563 1.50 FDA "C3'" "C4'" H30 108.777 1.50 FDA "O4'" "C4'" "C5'" 109.296 2.00 FDA "O4'" "C4'" H30 108.591 1.50 FDA "C5'" "C4'" H30 108.635 1.50 FDA "C4'" "O4'" H31 111.202 3.00 FDA "C4'" "C5'" "O5'" 113.790 3.00 FDA "C4'" "C5'" H32 109.650 1.50 FDA "C4'" "C5'" H33 109.650 1.50 FDA "O5'" "C5'" H32 109.524 1.71 FDA "O5'" "C5'" H33 109.524 1.71 FDA H32 "C5'" H33 109.285 1.50 FDA "C5'" "O5'" P 119.251 1.51 FDA "O5'" P O1P 108.022 2.55 FDA "O5'" P O2P 108.022 2.55 FDA "O5'" P O3P 100.601 1.90 FDA O1P P O2P 118.317 2.30 FDA O1P P O3P 108.926 2.05 FDA O2P P O3P 108.926 2.05 FDA PA O3P P 132.400 3.00 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 FDA const_sp2_sp2_1 N3 C2 N1 C10 0.000 10.00 2 FDA const_sp2_sp2_2 N3 C2 N1 H13 180.000 10.00 2 FDA const_sp2_sp2_3 O2 C2 N1 C10 180.000 10.00 2 FDA const_sp2_sp2_4 O2 C2 N1 H13 0.000 10.00 2 FDA const_sp2_sp2_5 N1 C2 N3 C4 0.000 10.00 2 FDA const_sp2_sp2_6 N1 C2 N3 H14 180.000 10.00 2 FDA const_sp2_sp2_7 O2 C2 N3 C4 180.000 10.00 2 FDA const_sp2_sp2_8 O2 C2 N3 H14 0.000 10.00 2 FDA const_sp2_sp2_9 C4X C4 N3 C2 0.000 10.00 2 FDA const_10 C4X C4 N3 H14 180.000 10.00 2 FDA const_11 O4 C4 N3 C2 180.000 10.00 2 FDA const_12 O4 C4 N3 H14 0.000 10.00 2 FDA const_13 N3 C4 C4X C10 0.000 10.00 2 FDA const_14 N3 C4 C4X N5 180.000 10.00 2 FDA const_15 O4 C4 C4X C10 180.000 10.00 2 FDA const_16 O4 C4 C4X N5 0.000 10.00 2 FDA const_17 N1 C10 C4X C4 0.000 10.00 2 FDA const_18 N1 C10 C4X N5 180.000 10.00 2 FDA const_19 N10 C10 C4X C4 180.000 10.00 2 FDA const_20 N10 C10 C4X N5 0.000 10.00 2 FDA sp2_sp2_1 C10 C4X N5 C5X 0.000 10.00 2 FDA sp2_sp2_2 C10 C4X N5 H15 180.000 10.00 2 FDA sp2_sp2_3 C4 C4X N5 C5X 180.000 10.00 2 FDA sp2_sp2_4 C4 C4X N5 H15 0.000 10.00 2 FDA sp2_sp2_5 C9A C5X N5 C4X 0.000 10.00 2 FDA sp2_sp2_6 C9A C5X N5 H15 180.000 10.00 2 FDA sp2_sp2_7 C6 C5X N5 C4X 180.000 10.00 2 FDA sp2_sp2_8 C6 C5X N5 H15 0.000 10.00 2 FDA const_21 N5 C5X C9A N10 0.000 10.00 2 FDA const_22 N5 C5X C9A C9 180.000 10.00 2 FDA const_23 C6 C5X C9A N10 180.000 10.00 2 FDA const_24 C6 C5X C9A C9 0.000 10.00 2 FDA sp2_sp2_9 C5X C9A N10 C10 0.000 10.00 2 FDA sp2_sp2_10 C5X C9A N10 "C1'" 180.000 10.00 2 FDA sp2_sp2_11 C9 C9A N10 C10 180.000 10.00 2 FDA sp2_sp2_12 C9 C9A N10 "C1'" 0.000 10.00 2 FDA sp2_sp2_13 C4X C10 N10 C9A 0.000 10.00 2 FDA sp2_sp2_14 C4X C10 N10 "C1'" 180.000 10.00 2 FDA sp2_sp2_15 N1 C10 N10 C9A 180.000 10.00 2 FDA sp2_sp2_16 N1 C10 N10 "C1'" 0.000 10.00 2 FDA sp3_sp3_1 C3B C4B O4B C1B 60.000 10.00 3 FDA sp3_sp3_2 C5B C4B O4B C1B -60.000 10.00 3 FDA sp3_sp3_3 H3 C4B O4B C1B 180.000 10.00 3 FDA sp3_sp3_4 C2B C1B O4B C4B -60.000 10.00 3 FDA sp3_sp3_5 N9A C1B O4B C4B 180.000 10.00 3 FDA sp3_sp3_6 H8 C1B O4B C4B 60.000 10.00 3 FDA sp3_sp3_7 O4B C1B C2B C3B 60.000 10.00 3 FDA sp3_sp3_8 O4B C1B C2B O2B 180.000 10.00 3 FDA sp3_sp3_9 O4B C1B C2B H6 -60.000 10.00 3 FDA sp3_sp3_10 N9A C1B C2B C3B -60.000 10.00 3 FDA sp3_sp3_11 N9A C1B C2B O2B 60.000 10.00 3 FDA sp3_sp3_12 N9A C1B C2B H6 180.000 10.00 3 FDA sp3_sp3_13 H8 C1B C2B C3B 180.000 10.00 3 FDA sp3_sp3_14 H8 C1B C2B O2B -60.000 10.00 3 FDA sp3_sp3_15 H8 C1B C2B H6 60.000 10.00 3 FDA sp3_sp3_16 C1B C2B C3B C4B -60.000 10.00 3 FDA sp3_sp3_17 C1B C2B C3B O3B 60.000 10.00 3 FDA sp3_sp3_18 C1B C2B C3B H4 180.000 10.00 3 FDA sp3_sp3_19 O2B C2B C3B C4B 180.000 10.00 3 FDA sp3_sp3_20 O2B C2B C3B O3B -60.000 10.00 3 FDA sp3_sp3_21 O2B C2B C3B H4 60.000 10.00 3 FDA sp3_sp3_22 H6 C2B C3B C4B 60.000 10.00 3 FDA sp3_sp3_23 H6 C2B C3B O3B 180.000 10.00 3 FDA sp3_sp3_24 H6 C2B C3B H4 -60.000 10.00 3 FDA const_25 C4A C5A C6A N1A 0.000 10.00 2 FDA const_26 C4A C5A C6A N6A 180.000 10.00 2 FDA const_27 N7A C5A C6A N1A 180.000 10.00 2 FDA const_28 N7A C5A C6A N6A 0.000 10.00 2 FDA const_29 C5A C6A N1A C2A 0.000 10.00 2 FDA const_30 N6A C6A N1A C2A 180.000 10.00 2 FDA const_31 N3A C2A N1A C6A 0.000 10.00 2 FDA const_32 H12 C2A N1A C6A 180.000 10.00 2 FDA const_33 N1A C2A N3A C4A 0.000 10.00 2 FDA const_34 H12 C2A N3A C4A 180.000 10.00 2 FDA const_35 C5A C4A N3A C2A 0.000 10.00 2 FDA const_36 N9A C4A N3A C2A 180.000 10.00 2 FDA const_37 N7A C8A N9A C4A 0.000 10.00 2 FDA const_38 N7A C8A N9A C1B 180.000 10.00 2 FDA const_39 H9 C8A N9A C4A 180.000 10.00 2 FDA const_40 H9 C8A N9A C1B 0.000 10.00 2 FDA const_41 N9A C8A N7A C5A 0.000 10.00 2 FDA const_42 H9 C8A N7A C5A 180.000 10.00 2 FDA const_43 C4A C5A N7A C8A 0.000 10.00 2 FDA const_44 C6A C5A N7A C8A 180.000 10.00 2 FDA const_45 N9A C4A C5A N7A 0.000 10.00 2 FDA const_46 N9A C4A C5A C6A 180.000 10.00 2 FDA const_47 N3A C4A C5A N7A 180.000 10.00 2 FDA const_48 N3A C4A C5A C6A 0.000 10.00 2 FDA const_49 C9A C5X C6 C7 0.000 10.00 2 FDA const_50 C9A C5X C6 H16 180.000 10.00 2 FDA const_51 N5 C5X C6 C7 180.000 10.00 2 FDA const_52 N5 C5X C6 H16 0.000 10.00 2 FDA const_53 C5X C6 C7 C8 0.000 10.00 2 FDA const_54 C5X C6 C7 C7M 180.000 10.00 2 FDA const_55 H16 C6 C7 C8 180.000 10.00 2 FDA const_56 H16 C6 C7 C7M 0.000 10.00 2 FDA const_57 C6 C7 C8 C9 0.000 10.00 2 FDA const_58 C6 C7 C8 C8M 180.000 10.00 2 FDA const_59 C7M C7 C8 C9 180.000 10.00 2 FDA const_60 C7M C7 C8 C8M 0.000 10.00 2 FDA const_61 C7 C8 C9 C9A 0.000 10.00 2 FDA const_62 C7 C8 C9 H23 180.000 10.00 2 FDA const_63 C8M C8 C9 C9A 180.000 10.00 2 FDA const_64 C8M C8 C9 H23 0.000 10.00 2 FDA const_65 C8 C9 C9A C5X 0.000 10.00 2 FDA const_66 C8 C9 C9A N10 180.000 10.00 2 FDA const_67 H23 C9 C9A C5X 180.000 10.00 2 FDA const_68 H23 C9 C9A N10 0.000 10.00 2 FDA sp3_sp3_25 C5B O5B PA O3P 180.000 10.00 3 FDA sp3_sp3_26 C5B O5B PA O2A -60.000 10.00 3 FDA sp3_sp3_27 C5B O5B PA O1A 60.000 10.00 3 FDA sp3_sp3_28 P O3P PA O2A 180.000 10.00 3 FDA sp3_sp3_29 P O3P PA O5B -60.000 10.00 3 FDA sp3_sp3_30 P O3P PA O1A 60.000 10.00 3 FDA sp3_sp3_31 C4B C5B O5B PA 180.000 10.00 3 FDA sp3_sp3_32 H1 C5B O5B PA 60.000 10.00 3 FDA sp3_sp3_33 H2 C5B O5B PA -60.000 10.00 3 FDA sp3_sp3_34 O4B C4B C5B O5B 180.000 10.00 3 FDA sp3_sp3_35 O4B C4B C5B H1 -60.000 10.00 3 FDA sp3_sp3_36 O4B C4B C5B H2 60.000 10.00 3 FDA sp3_sp3_37 C3B C4B C5B O5B 60.000 10.00 3 FDA sp3_sp3_38 C3B C4B C5B H1 180.000 10.00 3 FDA sp3_sp3_39 C3B C4B C5B H2 -60.000 10.00 3 FDA sp3_sp3_40 H3 C4B C5B O5B -60.000 10.00 3 FDA sp3_sp3_41 H3 C4B C5B H1 60.000 10.00 3 FDA sp3_sp3_42 H3 C4B C5B H2 180.000 10.00 3 FDA sp3_sp3_43 C2B C3B C4B O4B 180.000 10.00 3 FDA sp3_sp3_44 C2B C3B C4B C5B -60.000 10.00 3 FDA sp3_sp3_45 C2B C3B C4B H3 60.000 10.00 3 FDA sp3_sp3_46 O3B C3B C4B O4B 60.000 10.00 3 FDA sp3_sp3_47 O3B C3B C4B C5B 180.000 10.00 3 FDA sp3_sp3_48 O3B C3B C4B H3 -60.000 10.00 3 FDA sp3_sp3_49 H4 C3B C4B O4B -60.000 10.00 3 FDA sp3_sp3_50 H4 C3B C4B C5B 60.000 10.00 3 FDA sp3_sp3_51 H4 C3B C4B H3 180.000 10.00 3 FDA sp3_sp3_52 C4B C3B O3B H5 180.000 10.00 3 FDA sp3_sp3_53 C2B C3B O3B H5 60.000 10.00 3 FDA sp3_sp3_54 H4 C3B O3B H5 -60.000 10.00 3 FDA sp3_sp3_55 C3B C2B O2B H7 180.000 10.00 3 FDA sp3_sp3_56 C1B C2B O2B H7 60.000 10.00 3 FDA sp3_sp3_57 H6 C2B O2B H7 -60.000 10.00 3 FDA sp2_sp3_1 C8A N9A C1B O4B 150.000 10.00 6 FDA sp2_sp3_2 C8A N9A C1B C2B -90.000 10.00 6 FDA sp2_sp3_3 C8A N9A C1B H8 30.000 10.00 6 FDA sp2_sp3_4 C4A N9A C1B O4B -30.000 10.00 6 FDA sp2_sp3_5 C4A N9A C1B C2B 90.000 10.00 6 FDA sp2_sp3_6 C4A N9A C1B H8 -150.000 10.00 6 FDA const_69 C5A C4A N9A C8A 0.000 10.00 2 FDA const_70 C5A C4A N9A C1B 180.000 10.00 2 FDA const_71 N3A C4A N9A C8A 180.000 10.00 2 FDA const_72 N3A C4A N9A C1B 0.000 10.00 2 FDA sp2_sp2_17 C5A C6A N6A H10 180.000 10.00 2 FDA sp2_sp2_18 C5A C6A N6A H11 0.000 10.00 2 FDA sp2_sp2_19 N1A C6A N6A H10 0.000 10.00 2 FDA sp2_sp2_20 N1A C6A N6A H11 180.000 10.00 2 FDA const_73 C4X C10 N1 C2 0.000 10.00 2 FDA const_74 C4X C10 N1 H13 180.000 10.00 2 FDA const_75 N10 C10 N1 C2 180.000 10.00 2 FDA const_76 N10 C10 N1 H13 0.000 10.00 2 FDA sp2_sp3_7 C6 C7 C7M H17 150.000 10.00 6 FDA sp2_sp3_8 C6 C7 C7M H18 -90.000 10.00 6 FDA sp2_sp3_9 C6 C7 C7M H19 30.000 10.00 6 FDA sp2_sp3_10 C8 C7 C7M H17 -30.000 10.00 6 FDA sp2_sp3_11 C8 C7 C7M H18 90.000 10.00 6 FDA sp2_sp3_12 C8 C7 C7M H19 -150.000 10.00 6 FDA sp2_sp3_13 C7 C8 C8M H20 150.000 10.00 6 FDA sp2_sp3_14 C7 C8 C8M H21 -90.000 10.00 6 FDA sp2_sp3_15 C7 C8 C8M H22 30.000 10.00 6 FDA sp2_sp3_16 C9 C8 C8M H20 -30.000 10.00 6 FDA sp2_sp3_17 C9 C8 C8M H21 90.000 10.00 6 FDA sp2_sp3_18 C9 C8 C8M H22 -150.000 10.00 6 FDA sp2_sp3_19 C9A N10 "C1'" H24 150.000 10.00 6 FDA sp2_sp3_20 C9A N10 "C1'" "C2'" -90.000 10.00 6 FDA sp2_sp3_21 C9A N10 "C1'" H25 30.000 10.00 6 FDA sp2_sp3_22 C10 N10 "C1'" H24 -30.000 10.00 6 FDA sp2_sp3_23 C10 N10 "C1'" "C2'" 90.000 10.00 6 FDA sp2_sp3_24 C10 N10 "C1'" H25 -150.000 10.00 6 FDA sp3_sp3_58 N10 "C1'" "C2'" "O2'" 180.000 10.00 3 FDA sp3_sp3_59 N10 "C1'" "C2'" "C3'" -60.000 10.00 3 FDA sp3_sp3_60 N10 "C1'" "C2'" H26 60.000 10.00 3 FDA sp3_sp3_61 H24 "C1'" "C2'" "O2'" 60.000 10.00 3 FDA sp3_sp3_62 H24 "C1'" "C2'" "C3'" 180.000 10.00 3 FDA sp3_sp3_63 H24 "C1'" "C2'" H26 -60.000 10.00 3 FDA sp3_sp3_64 H25 "C1'" "C2'" "O2'" -60.000 10.00 3 FDA sp3_sp3_65 H25 "C1'" "C2'" "C3'" 60.000 10.00 3 FDA sp3_sp3_66 H25 "C1'" "C2'" H26 180.000 10.00 3 FDA sp3_sp3_67 "C1'" "C2'" "O2'" H27 180.000 10.00 3 FDA sp3_sp3_68 "C3'" "C2'" "O2'" H27 60.000 10.00 3 FDA sp3_sp3_69 H26 "C2'" "O2'" H27 -60.000 10.00 3 FDA sp3_sp3_70 "C1'" "C2'" "C3'" "O3'" 180.000 10.00 3 FDA sp3_sp3_71 "C1'" "C2'" "C3'" "C4'" -60.000 10.00 3 FDA sp3_sp3_72 "C1'" "C2'" "C3'" H28 60.000 10.00 3 FDA sp3_sp3_73 "O2'" "C2'" "C3'" "O3'" 60.000 10.00 3 FDA sp3_sp3_74 "O2'" "C2'" "C3'" "C4'" 180.000 10.00 3 FDA sp3_sp3_75 "O2'" "C2'" "C3'" H28 -60.000 10.00 3 FDA sp3_sp3_76 H26 "C2'" "C3'" "O3'" -60.000 10.00 3 FDA sp3_sp3_77 H26 "C2'" "C3'" "C4'" 60.000 10.00 3 FDA sp3_sp3_78 H26 "C2'" "C3'" H28 180.000 10.00 3 FDA sp3_sp3_79 "C2'" "C3'" "O3'" H29 180.000 10.00 3 FDA sp3_sp3_80 "C4'" "C3'" "O3'" H29 60.000 10.00 3 FDA sp3_sp3_81 H28 "C3'" "O3'" H29 -60.000 10.00 3 FDA sp3_sp3_82 "C2'" "C3'" "C4'" "O4'" 180.000 10.00 3 FDA sp3_sp3_83 "C2'" "C3'" "C4'" "C5'" -60.000 10.00 3 FDA sp3_sp3_84 "C2'" "C3'" "C4'" H30 60.000 10.00 3 FDA sp3_sp3_85 "O3'" "C3'" "C4'" "O4'" 60.000 10.00 3 FDA sp3_sp3_86 "O3'" "C3'" "C4'" "C5'" 180.000 10.00 3 FDA sp3_sp3_87 "O3'" "C3'" "C4'" H30 -60.000 10.00 3 FDA sp3_sp3_88 H28 "C3'" "C4'" "O4'" -60.000 10.00 3 FDA sp3_sp3_89 H28 "C3'" "C4'" "C5'" 60.000 10.00 3 FDA sp3_sp3_90 H28 "C3'" "C4'" H30 180.000 10.00 3 FDA sp3_sp3_91 "C3'" "C4'" "O4'" H31 180.000 10.00 3 FDA sp3_sp3_92 "C5'" "C4'" "O4'" H31 60.000 10.00 3 FDA sp3_sp3_93 H30 "C4'" "O4'" H31 -60.000 10.00 3 FDA sp3_sp3_94 "C3'" "C4'" "C5'" "O5'" 180.000 10.00 3 FDA sp3_sp3_95 "C3'" "C4'" "C5'" H32 -60.000 10.00 3 FDA sp3_sp3_96 "C3'" "C4'" "C5'" H33 60.000 10.00 3 FDA sp3_sp3_97 "O4'" "C4'" "C5'" "O5'" 60.000 10.00 3 FDA sp3_sp3_98 "O4'" "C4'" "C5'" H32 180.000 10.00 3 FDA sp3_sp3_99 "O4'" "C4'" "C5'" H33 -60.000 10.00 3 FDA sp3_sp3_100 H30 "C4'" "C5'" "O5'" -60.000 10.00 3 FDA sp3_sp3_101 H30 "C4'" "C5'" H32 60.000 10.00 3 FDA sp3_sp3_102 H30 "C4'" "C5'" H33 180.000 10.00 3 FDA sp3_sp3_103 "C4'" "C5'" "O5'" P 180.000 10.00 3 FDA sp3_sp3_104 H32 "C5'" "O5'" P 60.000 10.00 3 FDA sp3_sp3_105 H33 "C5'" "O5'" P -60.000 10.00 3 FDA sp3_sp3_106 "C5'" "O5'" P O3P 180.000 10.00 3 FDA sp3_sp3_107 "C5'" "O5'" P O2P -60.000 10.00 3 FDA sp3_sp3_108 "C5'" "O5'" P O1P 60.000 10.00 3 FDA sp3_sp3_109 PA O3P P O2P 180.000 10.00 3 FDA sp3_sp3_110 PA O3P P "O5'" -60.000 10.00 3 FDA sp3_sp3_111 PA O3P P O1P 60.000 10.00 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 FDA chir_1 PA O3P O5B O2A both FDA chir_2 C4B O4B C3B C5B negative FDA chir_3 C3B O3B C4B C2B positive FDA chir_4 C2B O2B C1B C3B negative FDA chir_5 C1B O4B N9A C2B negative FDA chir_6 "C2'" "O2'" "C3'" "C1'" positive FDA chir_7 "C3'" "O3'" "C4'" "C2'" positive FDA chir_8 "C4'" "O4'" "C3'" "C5'" negative FDA chir_9 P O3P "O5'" O2P both 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 FDA plan-1 C1B 0.020 FDA plan-1 C4A 0.020 FDA plan-1 C5A 0.020 FDA plan-1 C6A 0.020 FDA plan-1 C8A 0.020 FDA plan-1 H9 0.020 FDA plan-1 N3A 0.020 FDA plan-1 N7A 0.020 FDA plan-1 N9A 0.020 FDA plan-2 C2A 0.020 FDA plan-2 C4A 0.020 FDA plan-2 C5A 0.020 FDA plan-2 C6A 0.020 FDA plan-2 H12 0.020 FDA plan-2 N1A 0.020 FDA plan-2 N3A 0.020 FDA plan-2 N6A 0.020 FDA plan-2 N7A 0.020 FDA plan-2 N9A 0.020 FDA plan-3 C10 0.020 FDA plan-3 C2 0.020 FDA plan-3 C4 0.020 FDA plan-3 C4X 0.020 FDA plan-3 H13 0.020 FDA plan-3 H14 0.020 FDA plan-3 N1 0.020 FDA plan-3 N10 0.020 FDA plan-3 N3 0.020 FDA plan-3 N5 0.020 FDA plan-3 O2 0.020 FDA plan-3 O4 0.020 FDA plan-4 C5X 0.020 FDA plan-4 C6 0.020 FDA plan-4 C7 0.020 FDA plan-4 C7M 0.020 FDA plan-4 C8 0.020 FDA plan-4 C8M 0.020 FDA plan-4 C9 0.020 FDA plan-4 C9A 0.020 FDA plan-4 H16 0.020 FDA plan-4 H23 0.020 FDA plan-4 N10 0.020 FDA plan-4 N5 0.020 FDA plan-5 C6A 0.020 FDA plan-5 H10 0.020 FDA plan-5 H11 0.020 FDA plan-5 N6A 0.020 FDA plan-6 C4X 0.020 FDA plan-6 C5X 0.020 FDA plan-6 H15 0.020 FDA plan-6 N5 0.020 FDA plan-7 "C1'" 0.020 FDA plan-7 C10 0.020 FDA plan-7 C9A 0.020 FDA plan-7 N10 0.020 loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor FDA SMILES ACDLabs 10.04 "O=C3C=2Nc1cc(c(cc1N(C=2NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C" FDA SMILES_CANONICAL CACTVS 3.341 "Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C" FDA SMILES CACTVS 3.341 "Cc1cc2NC3=C(NC(=O)NC3=O)N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C" FDA InChIKey InChI 1.03 YPZRHBJKEMOYQH-UYBVJOGSSA-N