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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
DYN DYN '. ' non-polymer 104 60 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DYN
#
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
DYN O6N O O 0.000 0.000 0.000 0.000
DYN C6N C CR6 0.000 -0.825 -0.512 -0.736
DYN N1N N NR16 0.000 -0.484 -0.935 -1.973
DYN HN1N H H 0.000 0.494 -0.819 -2.308
DYN C5N C CR56 0.000 -2.164 -0.687 -0.314
DYN N7N N NRD5 0.000 -2.841 -0.393 0.824
DYN C8N C CR15 0.000 -4.079 -0.768 0.696
DYN H8N H H 0.000 -4.845 -0.655 1.454
DYN N9N N NR5 0.000 -4.271 -1.326 -0.534
DYN C4N C CR56 0.000 -3.072 -1.286 -1.194
DYN N3N N NRD6 0.000 -2.660 -1.679 -2.404
DYN C2N C CR6 0.000 -1.413 -1.512 -2.786
DYN N2N N NH2 0.000 -1.037 -1.932 -4.037
DYN HN2A H H 0.000 -1.712 -2.365 -4.655
DYN HN2N H H 0.000 -0.081 -1.812 -4.350
DYN C1D C CH1 0.000 -5.528 -1.868 -1.055
DYN H1D H H 0.000 -5.611 -1.656 -2.130
DYN O4D O O2 0.000 -6.639 -1.284 -0.353
DYN C4D C CH1 0.000 -7.659 -2.301 -0.260
DYN H4D H H 0.000 -8.201 -2.394 -1.211
DYN C3D C CH1 0.000 -6.857 -3.592 0.041
DYN H3D H H 0.000 -6.606 -3.657 1.109
DYN C2D C CH1 0.000 -5.583 -3.388 -0.814
DYN H2D H H 0.000 -4.692 -3.724 -0.264
DYN O2D O O2 0.000 -5.697 -4.088 -2.056
DYN C6D C CH3 0.000 -4.442 -4.461 -2.630
DYN H6DB H H 0.000 -3.864 -3.592 -2.812
DYN H6DA H H 0.000 -3.922 -5.096 -1.961
DYN H6D H H 0.000 -4.609 -4.971 -3.543
DYN O3D O O2 0.000 -7.577 -4.751 -0.385
DYN PZ P P 0.000 -7.874 -6.004 0.582
DYN O2Z O OP -0.500 -6.595 -6.656 0.955
DYN O5B O O2 0.000 -8.814 -7.062 -0.184
DYN C5B C CH2 0.000 -9.341 -8.233 0.445
DYN H5B H H 0.000 -9.962 -7.941 1.294
DYN H5BA H H 0.000 -8.518 -8.859 0.795
DYN C4B C CH2 0.000 -10.187 -9.015 -0.562
DYN H4B H H 0.000 -9.565 -9.305 -1.411
DYN H4BA H H 0.000 -11.009 -8.387 -0.912
DYN C3B C CH2 0.000 -10.751 -10.268 0.111
DYN H3B H H 0.000 -11.371 -9.976 0.961
DYN H3BA H H 0.000 -9.928 -10.894 0.461
DYN C2B C CH2 0.000 -11.598 -11.050 -0.896
DYN H2B H H 0.000 -10.977 -11.340 -1.746
DYN H2BA H H 0.000 -12.420 -10.422 -1.245
DYN O60 O OH1 0.000 -12.124 -12.220 -0.267
DYN HO60 H H 0.000 -12.659 -12.714 -0.903
DYN O1Z O OP -0.500 -8.561 -5.529 1.808
DYN C5D C CH2 0.000 -8.627 -1.989 0.883
DYN H5D H H 0.000 -8.060 -1.762 1.788
DYN H5DA H H 0.000 -9.267 -2.856 1.064
DYN O5D O O2 0.000 -9.435 -0.865 0.530
DYN PY P P 0.000 -10.567 -0.259 1.503
DYN O1Y O OP -0.500 -11.644 -1.260 1.692
DYN O2Y O OP -0.500 -9.964 0.073 2.816
DYN O3C O O2 0.000 -11.183 1.074 0.843
DYN C3C C CH1 0.000 -12.137 1.904 1.510
DYN H3C H H 0.000 -12.378 1.490 2.499
DYN C2C C CH2 0.000 -11.594 3.338 1.647
DYN H2CA H H 0.000 -10.586 3.409 1.232
DYN H2C H H 0.000 -11.577 3.643 2.696
DYN C4C C CH1 0.000 -13.419 2.038 0.657
DYN H4C H H 0.000 -13.207 1.831 -0.401
DYN C5C C CH2 0.000 -14.517 1.110 1.181
DYN H5C H H 0.000 -14.813 1.427 2.183
DYN H5CA H H 0.000 -14.139 0.086 1.221
DYN O5C O O2 0.000 -15.647 1.168 0.308
DYN PV P P 0.000 -16.990 0.316 0.554
DYN O1V O OP -0.500 -16.649 -1.122 0.675
DYN O2V O OP -0.500 -17.645 0.775 1.803
DYN O3E O O2 0.000 -17.995 0.526 -0.687
DYN C1A C CH2 0.000 -19.230 -0.179 -0.816
DYN H1A H H 0.000 -19.868 0.044 0.042
DYN H1AA H H 0.000 -19.034 -1.253 -0.852
DYN C2A C CH2 0.000 -19.934 0.256 -2.103
DYN H2A H H 0.000 -19.294 0.033 -2.960
DYN H2AA H H 0.000 -20.129 1.330 -2.066
DYN C3A C CH2 0.000 -21.257 -0.500 -2.242
DYN H3A H H 0.000 -21.894 -0.277 -1.384
DYN H3AA H H 0.000 -21.060 -1.574 -2.278
DYN O59 O OH1 0.000 -21.914 -0.094 -3.444
DYN HO59 H H 0.000 -22.749 -0.572 -3.531
DYN C7C C CH2 0.000 -13.815 3.522 0.858
DYN H7C H H 0.000 -14.341 3.690 1.800
DYN H7CA H H 0.000 -14.416 3.909 0.032
DYN N1C N NT 0.000 -12.505 4.222 0.889
DYN C6C C CH2 0.000 -12.625 5.535 1.535
DYN H6C H H 0.000 -12.804 5.399 2.604
DYN H6CA H H 0.000 -13.461 6.083 1.094
DYN C9I C CR5 0.000 -11.349 6.313 1.333
DYN C4I C CR56 0.000 -10.963 7.048 0.133
DYN N3I N NRD6 0.000 -11.523 7.268 -1.059
DYN C2I C CR16 0.000 -10.905 7.999 -1.961
DYN H2I H H 0.000 -11.384 8.161 -2.919
DYN C8I C CR15 0.000 -10.352 6.461 2.225
DYN H8I H H 0.000 -10.338 6.031 3.219
DYN N7I N NR15 0.000 -9.362 7.232 1.690
DYN HN7I H H 0.000 -8.482 7.497 2.176
DYN C5I C CR56 0.000 -9.703 7.607 0.412
DYN C6I C CR6 0.000 -9.089 8.376 -0.583
DYN N1I N NRD6 0.000 -9.722 8.542 -1.741
DYN N6I N NH2 0.000 -7.847 8.952 -0.366
DYN HN6A H H 0.000 -7.366 8.824 0.519
DYN HN6I H H 0.000 -7.403 9.510 -1.090
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
DYN O6N n/a C6N START
DYN C6N O6N C5N .
DYN N1N C6N HN1N .
DYN HN1N N1N . .
DYN C5N C6N N7N .
DYN N7N C5N C8N .
DYN C8N N7N N9N .
DYN H8N C8N . .
DYN N9N C8N C1D .
DYN C4N N9N N3N .
DYN N3N C4N C2N .
DYN C2N N3N N2N .
DYN N2N C2N HN2N .
DYN HN2A N2N . .
DYN HN2N N2N . .
DYN C1D N9N O4D .
DYN H1D C1D . .
DYN O4D C1D C4D .
DYN C4D O4D C5D .
DYN H4D C4D . .
DYN C3D C4D O3D .
DYN H3D C3D . .
DYN C2D C3D O2D .
DYN H2D C2D . .
DYN O2D C2D C6D .
DYN C6D O2D H6D .
DYN H6DB C6D . .
DYN H6DA C6D . .
DYN H6D C6D . .
DYN O3D C3D PZ .
DYN PZ O3D O1Z .
DYN O2Z PZ . .
DYN O5B PZ C5B .
DYN C5B O5B C4B .
DYN H5B C5B . .
DYN H5BA C5B . .
DYN C4B C5B C3B .
DYN H4B C4B . .
DYN H4BA C4B . .
DYN C3B C4B C2B .
DYN H3B C3B . .
DYN H3BA C3B . .
DYN C2B C3B O60 .
DYN H2B C2B . .
DYN H2BA C2B . .
DYN O60 C2B HO60 .
DYN HO60 O60 . .
DYN O1Z PZ . .
DYN C5D C4D O5D .
DYN H5D C5D . .
DYN H5DA C5D . .
DYN O5D C5D PY .
DYN PY O5D O3C .
DYN O1Y PY . .
DYN O2Y PY . .
DYN O3C PY C3C .
DYN C3C O3C C4C .
DYN H3C C3C . .
DYN C2C C3C H2C .
DYN H2CA C2C . .
DYN H2C C2C . .
DYN C4C C3C C7C .
DYN H4C C4C . .
DYN C5C C4C O5C .
DYN H5C C5C . .
DYN H5CA C5C . .
DYN O5C C5C PV .
DYN PV O5C O3E .
DYN O1V PV . .
DYN O2V PV . .
DYN O3E PV C1A .
DYN C1A O3E C2A .
DYN H1A C1A . .
DYN H1AA C1A . .
DYN C2A C1A C3A .
DYN H2A C2A . .
DYN H2AA C2A . .
DYN C3A C2A O59 .
DYN H3A C3A . .
DYN H3AA C3A . .
DYN O59 C3A HO59 .
DYN HO59 O59 . .
DYN C7C C4C N1C .
DYN H7C C7C . .
DYN H7CA C7C . .
DYN N1C C7C C6C .
DYN C6C N1C C9I .
DYN H6C C6C . .
DYN H6CA C6C . .
DYN C9I C6C C8I .
DYN C4I C9I N3I .
DYN N3I C4I C2I .
DYN C2I N3I H2I .
DYN H2I C2I . .
DYN C8I C9I N7I .
DYN H8I C8I . .
DYN N7I C8I C5I .
DYN HN7I N7I . .
DYN C5I N7I C6I .
DYN C6I C5I N6I .
DYN N1I C6I . .
DYN N6I C6I HN6I .
DYN HN6A N6I . .
DYN HN6I N6I . END
DYN N1C C2C . ADD
DYN C1D C2D . ADD
DYN N1I C2I . ADD
DYN N1N C2N . ADD
DYN C4I C5I . ADD
DYN C4N C5N . 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
DYN O1V PV deloc 1.510 0.020
DYN O3E PV single 1.610 0.020
DYN PV O5C single 1.610 0.020
DYN O2V PV deloc 1.510 0.020
DYN PY O5D single 1.610 0.020
DYN O3C PY single 1.610 0.020
DYN O2Y PY deloc 1.510 0.020
DYN O1Y PY deloc 1.510 0.020
DYN PZ O3D single 1.610 0.020
DYN O1Z PZ deloc 1.510 0.020
DYN O5B PZ single 1.610 0.020
DYN O2Z PZ deloc 1.510 0.020
DYN C1A O3E single 1.426 0.020
DYN C2A C1A single 1.524 0.020
DYN H1A C1A single 1.092 0.020
DYN H1AA C1A single 1.092 0.020
DYN C6C N1C single 1.469 0.020
DYN N1C C2C single 1.469 0.020
DYN N1C C7C single 1.469 0.020
DYN C1D C2D single 1.524 0.020
DYN C1D N9N single 1.485 0.020
DYN O4D C1D single 1.426 0.020
DYN H1D C1D single 1.099 0.020
DYN N1I C2I double 1.337 0.020
DYN N1I C6I single 1.350 0.020
DYN N1N C2N single 1.337 0.020
DYN N1N C6N single 1.337 0.020
DYN HN1N N1N single 1.040 0.020
DYN C3A C2A single 1.524 0.020
DYN H2A C2A single 1.092 0.020
DYN H2AA C2A single 1.092 0.020
DYN O60 C2B single 1.432 0.020
DYN C2B C3B single 1.524 0.020
DYN H2B C2B single 1.092 0.020
DYN H2BA C2B single 1.092 0.020
DYN C2C C3C single 1.524 0.020
DYN H2C C2C single 1.092 0.020
DYN H2CA C2C single 1.092 0.020
DYN O2D C2D single 1.426 0.020
DYN C2D C3D single 1.524 0.020
DYN H2D C2D single 1.099 0.020
DYN C6D O2D single 1.426 0.020
DYN C2I N3I single 1.337 0.020
DYN H2I C2I single 1.083 0.020
DYN N2N C2N single 1.355 0.020
DYN C2N N3N double 1.350 0.020
DYN HN2N N2N single 1.010 0.020
DYN HN2A N2N single 1.010 0.020
DYN O59 C3A single 1.432 0.020
DYN H3A C3A single 1.092 0.020
DYN H3AA C3A single 1.092 0.020
DYN C3B C4B single 1.524 0.020
DYN H3B C3B single 1.092 0.020
DYN H3BA C3B single 1.092 0.020
DYN C3C O3C single 1.426 0.020
DYN C4C C3C single 1.524 0.020
DYN H3C C3C single 1.099 0.020
DYN O3D C3D single 1.426 0.020
DYN C3D C4D single 1.524 0.020
DYN H3D C3D single 1.099 0.020
DYN N3I C4I double 1.355 0.020
DYN N3N C4N single 1.355 0.020
DYN C4B C5B single 1.524 0.020
DYN H4B C4B single 1.092 0.020
DYN H4BA C4B single 1.092 0.020
DYN C7C C4C single 1.524 0.020
DYN C5C C4C single 1.524 0.020
DYN H4C C4C single 1.099 0.020
DYN C4D O4D single 1.426 0.020
DYN C5D C4D single 1.524 0.020
DYN H4D C4D single 1.099 0.020
DYN C4I C5I single 1.490 0.020
DYN C4I C9I single 1.490 0.020
DYN C4N N9N single 1.337 0.020
DYN C4N C5N double 1.490 0.020
DYN HO59 O59 single 0.967 0.020
DYN C5B O5B single 1.426 0.020
DYN H5B C5B single 1.092 0.020
DYN H5BA C5B single 1.092 0.020
DYN O5C C5C single 1.426 0.020
DYN H5C C5C single 1.092 0.020
DYN H5CA C5C single 1.092 0.020
DYN O5D C5D single 1.426 0.020
DYN H5D C5D single 1.092 0.020
DYN H5DA C5D single 1.092 0.020
DYN C6I C5I double 1.490 0.020
DYN C5I N7I single 1.340 0.020
DYN C5N C6N single 1.490 0.020
DYN N7N C5N single 1.350 0.020
DYN HO60 O60 single 0.967 0.020
DYN C9I C6C single 1.510 0.020
DYN H6C C6C single 1.092 0.020
DYN H6CA C6C single 1.092 0.020
DYN H6D C6D single 1.059 0.020
DYN H6DA C6D single 1.059 0.020
DYN H6DB C6D single 1.059 0.020
DYN N6I C6I single 1.355 0.020
DYN HN6I N6I single 1.010 0.020
DYN HN6A N6I single 1.010 0.020
DYN C6N O6N double 1.250 0.020
DYN H7C C7C single 1.092 0.020
DYN H7CA C7C single 1.092 0.020
DYN N7I C8I single 1.350 0.020
DYN C8N N7N double 1.350 0.020
DYN C8I C9I double 1.387 0.020
DYN H8I C8I single 1.083 0.020
DYN N9N C8N single 1.337 0.020
DYN H8N C8N single 1.083 0.020
DYN HN7I N7I single 1.040 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
DYN O6N C6N N1N 120.000 3.000
DYN O6N C6N C5N 120.000 3.000
DYN N1N C6N C5N 120.000 3.000
DYN C6N N1N HN1N 120.000 3.000
DYN C6N N1N C2N 120.000 3.000
DYN HN1N N1N C2N 120.000 3.000
DYN C6N C5N N7N 132.000 3.000
DYN C6N C5N C4N 120.000 3.000
DYN N7N C5N C4N 108.000 3.000
DYN C5N N7N C8N 108.000 3.000
DYN N7N C8N H8N 126.000 3.000
DYN N7N C8N N9N 108.000 3.000
DYN H8N C8N N9N 126.000 3.000
DYN C8N N9N C4N 108.000 3.000
DYN C8N N9N C1D 126.000 3.000
DYN C4N N9N C1D 126.000 3.000
DYN N9N C4N N3N 132.000 3.000
DYN N9N C4N C5N 108.000 3.000
DYN N3N C4N C5N 120.000 3.000
DYN C4N N3N C2N 120.000 3.000
DYN N3N C2N N2N 120.000 3.000
DYN N3N C2N N1N 120.000 3.000
DYN N2N C2N N1N 120.000 3.000
DYN C2N N2N HN2A 120.000 3.000
DYN C2N N2N HN2N 120.000 3.000
DYN HN2A N2N HN2N 120.000 3.000
DYN N9N C1D H1D 109.470 3.000
DYN N9N C1D O4D 109.470 3.000
DYN N9N C1D C2D 109.470 3.000
DYN H1D C1D O4D 109.470 3.000
DYN H1D C1D C2D 108.340 3.000
DYN O4D C1D C2D 109.470 3.000
DYN C1D O4D C4D 111.800 3.000
DYN O4D C4D H4D 109.470 3.000
DYN O4D C4D C3D 109.470 3.000
DYN O4D C4D C5D 109.470 3.000
DYN H4D C4D C3D 108.340 3.000
DYN H4D C4D C5D 108.340 3.000
DYN C3D C4D C5D 111.000 3.000
DYN C4D C3D H3D 108.340 3.000
DYN C4D C3D C2D 111.000 3.000
DYN C4D C3D O3D 109.470 3.000
DYN H3D C3D C2D 108.340 3.000
DYN H3D C3D O3D 109.470 3.000
DYN C2D C3D O3D 109.470 3.000
DYN C3D C2D H2D 108.340 3.000
DYN C3D C2D O2D 109.470 3.000
DYN C3D C2D C1D 111.000 3.000
DYN H2D C2D O2D 109.470 3.000
DYN H2D C2D C1D 108.340 3.000
DYN O2D C2D C1D 109.470 3.000
DYN C2D O2D C6D 111.800 3.000
DYN O2D C6D H6DB 109.470 3.000
DYN O2D C6D H6DA 109.470 3.000
DYN O2D C6D H6D 109.470 3.000
DYN H6DB C6D H6DA 109.470 3.000
DYN H6DB C6D H6D 109.470 3.000
DYN H6DA C6D H6D 109.470 3.000
DYN C3D O3D PZ 120.500 3.000
DYN O3D PZ O5B 102.600 3.000
DYN O3D PZ O2Z 108.200 3.000
DYN O3D PZ O1Z 108.200 3.000
DYN O5B PZ O2Z 108.200 3.000
DYN O5B PZ O1Z 108.200 3.000
DYN O2Z PZ O1Z 119.900 3.000
DYN PZ O5B C5B 120.500 3.000
DYN O5B C5B H5B 109.470 3.000
DYN O5B C5B H5BA 109.470 3.000
DYN O5B C5B C4B 109.470 3.000
DYN H5B C5B H5BA 107.900 3.000
DYN H5B C5B C4B 109.470 3.000
DYN H5BA C5B C4B 109.470 3.000
DYN C5B C4B H4B 109.470 3.000
DYN C5B C4B H4BA 109.470 3.000
DYN C5B C4B C3B 111.000 3.000
DYN H4B C4B H4BA 107.900 3.000
DYN H4B C4B C3B 109.470 3.000
DYN H4BA C4B C3B 109.470 3.000
DYN C4B C3B H3B 109.470 3.000
DYN C4B C3B H3BA 109.470 3.000
DYN C4B C3B C2B 111.000 3.000
DYN H3B C3B H3BA 107.900 3.000
DYN H3B C3B C2B 109.470 3.000
DYN H3BA C3B C2B 109.470 3.000
DYN C3B C2B H2B 109.470 3.000
DYN C3B C2B H2BA 109.470 3.000
DYN C3B C2B O60 109.470 3.000
DYN H2B C2B H2BA 107.900 3.000
DYN H2B C2B O60 109.470 3.000
DYN H2BA C2B O60 109.470 3.000
DYN C2B O60 HO60 109.470 3.000
DYN C4D C5D H5D 109.470 3.000
DYN C4D C5D H5DA 109.470 3.000
DYN C4D C5D O5D 109.470 3.000
DYN H5D C5D H5DA 107.900 3.000
DYN H5D C5D O5D 109.470 3.000
DYN H5DA C5D O5D 109.470 3.000
DYN C5D O5D PY 120.500 3.000
DYN O5D PY O1Y 108.200 3.000
DYN O5D PY O2Y 108.200 3.000
DYN O5D PY O3C 102.600 3.000
DYN O1Y PY O2Y 119.900 3.000
DYN O1Y PY O3C 108.200 3.000
DYN O2Y PY O3C 108.200 3.000
DYN PY O3C C3C 120.500 3.000
DYN O3C C3C H3C 109.470 3.000
DYN O3C C3C C2C 109.470 3.000
DYN O3C C3C C4C 109.470 3.000
DYN H3C C3C C2C 108.340 3.000
DYN H3C C3C C4C 108.340 3.000
DYN C2C C3C C4C 111.000 3.000
DYN C3C C2C H2CA 109.470 3.000
DYN C3C C2C H2C 109.470 3.000
DYN C3C C2C N1C 109.500 3.000
DYN H2CA C2C H2C 107.900 3.000
DYN H2CA C2C N1C 109.470 3.000
DYN H2C C2C N1C 109.470 3.000
DYN C3C C4C H4C 108.340 3.000
DYN C3C C4C C5C 111.000 3.000
DYN C3C C4C C7C 111.000 3.000
DYN H4C C4C C5C 108.340 3.000
DYN H4C C4C C7C 108.340 3.000
DYN C5C C4C C7C 109.470 3.000
DYN C4C C5C H5C 109.470 3.000
DYN C4C C5C H5CA 109.470 3.000
DYN C4C C5C O5C 109.470 3.000
DYN H5C C5C H5CA 107.900 3.000
DYN H5C C5C O5C 109.470 3.000
DYN H5CA C5C O5C 109.470 3.000
DYN C5C O5C PV 120.500 3.000
DYN O5C PV O1V 108.200 3.000
DYN O5C PV O2V 108.200 3.000
DYN O5C PV O3E 102.600 3.000
DYN O1V PV O2V 119.900 3.000
DYN O1V PV O3E 108.200 3.000
DYN O2V PV O3E 108.200 3.000
DYN PV O3E C1A 120.500 3.000
DYN O3E C1A H1A 109.470 3.000
DYN O3E C1A H1AA 109.470 3.000
DYN O3E C1A C2A 109.470 3.000
DYN H1A C1A H1AA 107.900 3.000
DYN H1A C1A C2A 109.470 3.000
DYN H1AA C1A C2A 109.470 3.000
DYN C1A C2A H2A 109.470 3.000
DYN C1A C2A H2AA 109.470 3.000
DYN C1A C2A C3A 111.000 3.000
DYN H2A C2A H2AA 107.900 3.000
DYN H2A C2A C3A 109.470 3.000
DYN H2AA C2A C3A 109.470 3.000
DYN C2A C3A H3A 109.470 3.000
DYN C2A C3A H3AA 109.470 3.000
DYN C2A C3A O59 109.470 3.000
DYN H3A C3A H3AA 107.900 3.000
DYN H3A C3A O59 109.470 3.000
DYN H3AA C3A O59 109.470 3.000
DYN C3A O59 HO59 109.470 3.000
DYN C4C C7C H7C 109.470 3.000
DYN C4C C7C H7CA 109.470 3.000
DYN C4C C7C N1C 109.500 3.000
DYN H7C C7C H7CA 107.900 3.000
DYN H7C C7C N1C 109.470 3.000
DYN H7CA C7C N1C 109.470 3.000
DYN C7C N1C C6C 109.470 3.000
DYN C7C N1C C2C 109.470 3.000
DYN C6C N1C C2C 109.470 3.000
DYN N1C C6C H6C 109.470 3.000
DYN N1C C6C H6CA 109.470 3.000
DYN N1C C6C C9I 109.500 3.000
DYN H6C C6C H6CA 107.900 3.000
DYN H6C C6C C9I 109.470 3.000
DYN H6CA C6C C9I 109.470 3.000
DYN C6C C9I C4I 126.000 3.000
DYN C6C C9I C8I 126.000 3.000
DYN C4I C9I C8I 108.000 3.000
DYN C9I C4I N3I 120.000 3.000
DYN C9I C4I C5I 108.000 3.000
DYN N3I C4I C5I 120.000 3.000
DYN C4I N3I C2I 120.000 3.000
DYN N3I C2I H2I 120.000 3.000
DYN N3I C2I N1I 120.000 3.000
DYN H2I C2I N1I 120.000 3.000
DYN C9I C8I H8I 126.000 3.000
DYN C9I C8I N7I 108.000 3.000
DYN H8I C8I N7I 126.000 3.000
DYN C8I N7I HN7I 126.000 3.000
DYN C8I N7I C5I 108.000 3.000
DYN HN7I N7I C5I 126.000 3.000
DYN N7I C5I C6I 132.000 3.000
DYN N7I C5I C4I 108.000 3.000
DYN C6I C5I C4I 120.000 3.000
DYN C5I C6I N1I 120.000 3.000
DYN C5I C6I N6I 120.000 3.000
DYN N1I C6I N6I 120.000 3.000
DYN C6I N1I C2I 120.000 3.000
DYN C6I N6I HN6A 120.000 3.000
DYN C6I N6I HN6I 120.000 3.000
DYN HN6A N6I HN6I 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
DYN CONST_1 O6N C6N N1N C2N 180.000 0.000 0
DYN CONST_2 C6N N1N C2N N3N 0.000 0.000 0
DYN CONST_3 O6N C6N C5N N7N 0.000 0.000 0
DYN CONST_4 C6N C5N N7N C8N 180.000 0.000 0
DYN CONST_5 C5N N7N C8N N9N 0.000 0.000 0
DYN CONST_6 N7N C8N N9N C1D 180.000 0.000 0
DYN CONST_7 C8N N9N C4N N3N 180.000 0.000 0
DYN CONST_8 N9N C4N C5N C6N 180.000 0.000 0
DYN CONST_9 N9N C4N N3N C2N 180.000 0.000 0
DYN CONST_10 C4N N3N C2N N2N 180.000 0.000 0
DYN CONST_11 N3N C2N N2N HN2N 179.956 0.000 0
DYN var_1 C8N N9N C1D O4D 22.778 20.000 1
DYN var_2 N9N C1D C2D C3D 120.000 20.000 3
DYN var_3 N9N C1D O4D C4D -150.000 20.000 1
DYN var_4 C1D O4D C4D C5D 150.000 20.000 1
DYN var_5 O4D C4D C3D O3D -150.000 20.000 3
DYN var_6 C4D C3D C2D O2D -90.000 20.000 3
DYN var_7 C3D C2D O2D C6D -153.787 20.000 1
DYN var_8 C2D O2D C6D H6D -179.965 20.000 1
DYN var_9 C4D C3D O3D PZ -127.312 20.000 1
DYN var_10 C3D O3D PZ O1Z 54.966 20.000 1
DYN var_11 O3D PZ O5B C5B -174.950 20.000 1
DYN var_12 PZ O5B C5B C4B -179.957 20.000 1
DYN var_13 O5B C5B C4B C3B 179.995 20.000 3
DYN var_14 C5B C4B C3B C2B 179.961 20.000 3
DYN var_15 C4B C3B C2B O60 179.964 20.000 3
DYN var_16 C3B C2B O60 HO60 179.968 20.000 1
DYN var_17 O4D C4D C5D O5D 70.938 20.000 3
DYN var_18 C4D C5D O5D PY 179.996 20.000 1
DYN var_19 C5D O5D PY O3C 174.972 20.000 1
DYN var_20 O5D PY O3C C3C -175.000 20.000 1
DYN var_21 PY O3C C3C C4C -122.821 20.000 1
DYN var_22 O3C C3C C2C N1C 120.000 20.000 3
DYN var_23 O3C C3C C4C C7C -150.000 20.000 3
DYN var_24 C3C C4C C5C O5C -175.008 20.000 3
DYN var_25 C4C C5C O5C PV 180.000 20.000 1
DYN var_26 C5C O5C PV O3E -175.018 20.000 1
DYN var_27 O5C PV O3E C1A 175.016 20.000 1
DYN var_28 PV O3E C1A C2A -179.986 20.000 1
DYN var_29 O3E C1A C2A C3A 179.983 20.000 3
DYN var_30 C1A C2A C3A O59 -179.998 20.000 3
DYN var_31 C2A C3A O59 HO59 179.988 20.000 1
DYN var_32 C3C C4C C7C N1C 30.000 20.000 3
DYN var_33 C4C C7C N1C C6C -150.000 20.000 1
DYN var_34 C7C N1C C2C C3C 30.000 20.000 1
DYN var_35 C7C N1C C6C C9I -170.025 20.000 1
DYN var_36 N1C C6C C9I C8I -99.957 20.000 2
DYN CONST_12 C6C C9I C4I N3I 0.000 0.000 0
DYN CONST_13 C9I C4I C5I N7I 0.000 0.000 0
DYN CONST_14 C9I C4I N3I C2I 180.000 0.000 0
DYN CONST_15 C4I N3I C2I N1I 0.000 0.000 0
DYN CONST_16 C6C C9I C8I N7I 180.000 0.000 0
DYN CONST_17 C9I C8I N7I C5I 0.000 0.000 0
DYN CONST_18 C8I N7I C5I C6I 180.000 0.000 0
DYN CONST_19 N7I C5I C6I N6I 0.000 0.000 0
DYN CONST_20 C5I C6I N1I C2I 0.000 0.000 0
DYN CONST_21 C6I N1I C2I N3I 0.000 0.000 0
DYN CONST_22 C5I C6I N6I HN6I 179.993 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
DYN chir_01 N1C C2C C6C C7C positiv
DYN chir_02 C1D C2D O4D N9N negativ
DYN chir_03 C2D C1D O2D C3D positiv
DYN chir_04 C3C C2C O3C C4C positiv
DYN chir_05 C3D C2D O3D C4D positiv
DYN chir_06 C4C C3C C5C C7C negativ
DYN chir_07 C4D C3D O4D C5D positiv
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
DYN plan-1 N1I 0.020
DYN plan-1 C2I 0.020
DYN plan-1 C6I 0.020
DYN plan-1 N3I 0.020
DYN plan-1 H2I 0.020
DYN plan-1 C4I 0.020
DYN plan-1 C5I 0.020
DYN plan-1 C9I 0.020
DYN plan-1 N7I 0.020
DYN plan-1 C8I 0.020
DYN plan-1 N6I 0.020
DYN plan-1 HN7I 0.020
DYN plan-1 H8I 0.020
DYN plan-1 C6C 0.020
DYN plan-1 HN6A 0.020
DYN plan-1 HN6I 0.020
DYN plan-2 N1N 0.020
DYN plan-2 C2N 0.020
DYN plan-2 C6N 0.020
DYN plan-2 HN1N 0.020
DYN plan-2 N3N 0.020
DYN plan-2 N2N 0.020
DYN plan-2 C4N 0.020
DYN plan-2 C5N 0.020
DYN plan-2 N9N 0.020
DYN plan-2 N7N 0.020
DYN plan-2 C8N 0.020
DYN plan-2 O6N 0.020
DYN plan-2 H8N 0.020
DYN plan-2 C1D 0.020
DYN plan-2 HN2A 0.020
DYN plan-2 HN2N 0.020
DYN plan-3 N2N 0.020
DYN plan-3 C2N 0.020
DYN plan-3 HN2N 0.020
DYN plan-3 HN2A 0.020
DYN plan-4 N6I 0.020
DYN plan-4 C6I 0.020
DYN plan-4 HN6I 0.020
DYN plan-4 HN6A 0.020
# ------------------------------------------------------
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