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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
TXT TXT '4,6-dideoxy-4-{[(1S,2R,3R,4S,5S)-2,3' non-polymer 110 55 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TXT
#
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
TXT O6E O OH1 0.000 0.000 0.000 0.000
TXT HO6E H H 0.000 -0.486 0.062 0.833
TXT C6E C CH2 0.000 -0.917 -0.245 -1.069
TXT H6E H H 0.000 -1.637 0.574 -1.125
TXT H6EA H H 0.000 -1.447 -1.182 -0.886
TXT C5E C CH1 0.000 -0.148 -0.342 -2.388
TXT H5E H H 0.000 0.440 0.575 -2.538
TXT O5E O O2 0.000 0.730 -1.469 -2.347
TXT C1E C CH1 0.000 1.518 -1.638 -3.526
TXT H1E H H 0.000 2.177 -2.510 -3.406
TXT O1E O OH1 0.000 2.311 -0.468 -3.741
TXT HO1E H H 0.000 2.892 -0.329 -2.981
TXT C4E C CH1 0.000 -1.137 -0.509 -3.544
TXT H4E H H 0.000 -1.754 -1.402 -3.374
TXT C3E C CH1 0.000 -0.359 -0.665 -4.854
TXT H3E H H 0.000 0.218 0.249 -5.051
TXT O3E O OH1 0.000 -1.271 -0.896 -5.929
TXT HO3E H H 0.000 -0.777 -1.001 -6.753
TXT C2E C CH1 0.000 0.596 -1.857 -4.729
TXT H2E H H 0.000 0.016 -2.779 -4.584
TXT O2E O OH1 0.000 1.380 -1.968 -5.918
TXT HO2E H H 0.000 1.985 -2.717 -5.835
TXT O4E O O2 0.000 -1.978 0.644 -3.624
TXT C1D C CH1 0.000 -3.243 0.399 -4.242
TXT H1D H H 0.000 -3.089 -0.105 -5.206
TXT O5D O O2 0.000 -4.035 -0.432 -3.392
TXT C5D C CH1 0.000 -4.276 0.120 -2.096
TXT H5D H H 0.000 -3.317 0.304 -1.592
TXT C6D C CH2 0.000 -5.106 -0.864 -1.268
TXT H6D H H 0.000 -6.027 -1.103 -1.804
TXT H6DA H H 0.000 -5.354 -0.411 -0.306
TXT O6D O OH1 0.000 -4.354 -2.060 -1.054
TXT HO6D H H 0.000 -4.879 -2.681 -0.532
TXT C4D C CH1 0.000 -5.041 1.439 -2.239
TXT H4D H H 0.000 -6.018 1.249 -2.705
TXT C3D C CH1 0.000 -4.231 2.396 -3.118
TXT H3D H H 0.000 -3.275 2.627 -2.627
TXT O3D O OH1 0.000 -4.970 3.603 -3.317
TXT HO3D H H 0.000 -4.461 4.203 -3.878
TXT C2D C CH1 0.000 -3.966 1.729 -4.470
TXT H2D H H 0.000 -4.920 1.545 -4.983
TXT O2D O OH1 0.000 -3.149 2.585 -5.273
TXT HO2D H H 0.000 -2.978 2.160 -6.125
TXT O4D O O2 0.000 -5.232 2.021 -0.948
TXT C1C C CH1 0.000 -6.355 2.902 -0.869
TXT H1C H H 0.000 -6.333 3.600 -1.718
TXT O5C O O2 0.000 -7.563 2.140 -0.909
TXT C5C C CH1 0.000 -7.681 1.178 0.142
TXT H5C H H 0.000 -6.835 0.478 0.095
TXT C6C C CH2 0.000 -8.993 0.407 -0.017
TXT H6C H H 0.000 -9.828 1.110 -0.042
TXT H6CA H H 0.000 -9.118 -0.276 0.826
TXT O6C O OH1 0.000 -8.960 -0.340 -1.235
TXT HO6C H H 0.000 -9.789 -0.827 -1.336
TXT C4C C CH1 0.000 -7.673 1.897 1.494
TXT H4C H H 0.000 -8.541 2.568 1.558
TXT C3C C CH1 0.000 -6.384 2.716 1.620
TXT H3C H H 0.000 -5.517 2.041 1.606
TXT O3C O OH1 0.000 -6.402 3.448 2.847
TXT HO3C H H 0.000 -5.591 3.969 2.922
TXT C2C C CH1 0.000 -6.293 3.691 0.443
TXT H2C H H 0.000 -7.133 4.398 0.486
TXT O2C O OH1 0.000 -5.059 4.409 0.511
TXT HO2C H H 0.000 -5.001 5.020 -0.236
TXT O4C O O2 0.000 -7.733 0.935 2.549
TXT C1B C CH1 0.000 -8.282 1.443 3.767
TXT H1B H H 0.000 -7.805 2.402 4.011
TXT O5B O O2 0.000 -9.689 1.635 3.613
TXT C5B C CH1 0.000 -10.406 0.449 3.265
TXT H5B H H 0.000 -10.012 0.046 2.322
TXT C6B C CH3 0.000 -11.890 0.780 3.100
TXT H6BB H H 0.000 -12.005 1.533 2.364
TXT H6BA H H 0.000 -12.416 -0.090 2.798
TXT H6B H H 0.000 -12.281 1.125 4.022
TXT C4B C CH1 0.000 -10.236 -0.592 4.375
TXT H4B H H 0.000 -10.667 -0.206 5.310
TXT C3B C CH1 0.000 -8.743 -0.872 4.577
TXT H3B H H 0.000 -8.610 -1.577 5.410
TXT O3B O OH1 0.000 -8.198 -1.436 3.382
TXT HO3B H H 0.000 -7.255 -1.606 3.508
TXT C2B C CH1 0.000 -8.026 0.442 4.897
TXT H2B H H 0.000 -8.411 0.850 5.843
TXT O2B O OH1 0.000 -6.622 0.204 5.016
TXT HO2B H H 0.000 -6.170 1.036 5.214
TXT N4B N NH1 0.000 -10.922 -1.833 3.994
TXT HN4B H H 0.000 -10.546 -2.522 3.359
TXT C1A C CH1 0.000 -12.227 -1.939 4.659
TXT H1A H H 0.000 -12.595 -0.933 4.908
TXT C7A C CH2 0.000 -13.223 -2.628 3.724
TXT H7A H H 0.000 -12.857 -3.627 3.477
TXT H7AA H H 0.000 -13.326 -2.042 2.808
TXT C5A C CH1 0.000 -14.582 -2.738 4.417
TXT H5A H H 0.000 -14.949 -1.732 4.665
TXT C6A C CH2 0.000 -15.577 -3.427 3.482
TXT H6A H H 0.000 -15.257 -4.456 3.305
TXT H6AA H H 0.000 -15.614 -2.890 2.531
TXT O6A O OH1 0.000 -16.874 -3.426 4.082
TXT HO6A H H 0.000 -17.503 -3.861 3.491
TXT C4A C CH1 0.000 -14.435 -3.559 5.701
TXT H4A H H 0.000 -14.068 -4.564 5.452
TXT O4A O OH1 0.000 -15.706 -3.661 6.348
TXT HO4A H H 0.000 -15.613 -4.179 7.159
TXT C3A C CH1 0.000 -13.440 -2.869 6.636
TXT H3A H H 0.000 -13.807 -1.864 6.884
TXT O3A O OH1 0.000 -13.303 -3.636 7.834
TXT HO3A H H 0.000 -14.163 -3.705 8.272
TXT C2A C CH1 0.000 -12.081 -2.760 5.943
TXT H2A H H 0.000 -11.714 -3.765 5.695
TXT O2A O OH1 0.000 -11.151 -2.116 6.816
TXT HO2A H H 0.000 -11.059 -2.635 7.626
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
TXT O6E n/a C6E START
TXT HO6E O6E . .
TXT C6E O6E C5E .
TXT H6E C6E . .
TXT H6EA C6E . .
TXT C5E C6E C4E .
TXT H5E C5E . .
TXT O5E C5E C1E .
TXT C1E O5E O1E .
TXT H1E C1E . .
TXT O1E C1E HO1E .
TXT HO1E O1E . .
TXT C4E C5E O4E .
TXT H4E C4E . .
TXT C3E C4E C2E .
TXT H3E C3E . .
TXT O3E C3E HO3E .
TXT HO3E O3E . .
TXT C2E C3E O2E .
TXT H2E C2E . .
TXT O2E C2E HO2E .
TXT HO2E O2E . .
TXT O4E C4E C1D .
TXT C1D O4E O5D .
TXT H1D C1D . .
TXT O5D C1D C5D .
TXT C5D O5D C4D .
TXT H5D C5D . .
TXT C6D C5D O6D .
TXT H6D C6D . .
TXT H6DA C6D . .
TXT O6D C6D HO6D .
TXT HO6D O6D . .
TXT C4D C5D O4D .
TXT H4D C4D . .
TXT C3D C4D C2D .
TXT H3D C3D . .
TXT O3D C3D HO3D .
TXT HO3D O3D . .
TXT C2D C3D O2D .
TXT H2D C2D . .
TXT O2D C2D HO2D .
TXT HO2D O2D . .
TXT O4D C4D C1C .
TXT C1C O4D O5C .
TXT H1C C1C . .
TXT O5C C1C C5C .
TXT C5C O5C C4C .
TXT H5C C5C . .
TXT C6C C5C O6C .
TXT H6C C6C . .
TXT H6CA C6C . .
TXT O6C C6C HO6C .
TXT HO6C O6C . .
TXT C4C C5C O4C .
TXT H4C C4C . .
TXT C3C C4C C2C .
TXT H3C C3C . .
TXT O3C C3C HO3C .
TXT HO3C O3C . .
TXT C2C C3C O2C .
TXT H2C C2C . .
TXT O2C C2C HO2C .
TXT HO2C O2C . .
TXT O4C C4C C1B .
TXT C1B O4C O5B .
TXT H1B C1B . .
TXT O5B C1B C5B .
TXT C5B O5B C4B .
TXT H5B C5B . .
TXT C6B C5B H6B .
TXT H6BB C6B . .
TXT H6BA C6B . .
TXT H6B C6B . .
TXT C4B C5B N4B .
TXT H4B C4B . .
TXT C3B C4B C2B .
TXT H3B C3B . .
TXT O3B C3B HO3B .
TXT HO3B O3B . .
TXT C2B C3B O2B .
TXT H2B C2B . .
TXT O2B C2B HO2B .
TXT HO2B O2B . .
TXT N4B C4B C1A .
TXT HN4B N4B . .
TXT C1A N4B C7A .
TXT H1A C1A . .
TXT C7A C1A C5A .
TXT H7A C7A . .
TXT H7AA C7A . .
TXT C5A C7A C4A .
TXT H5A C5A . .
TXT C6A C5A O6A .
TXT H6A C6A . .
TXT H6AA C6A . .
TXT O6A C6A HO6A .
TXT HO6A O6A . .
TXT C4A C5A C3A .
TXT H4A C4A . .
TXT O4A C4A HO4A .
TXT HO4A O4A . .
TXT C3A C4A C2A .
TXT H3A C3A . .
TXT O3A C3A HO3A .
TXT HO3A O3A . .
TXT C2A C3A O2A .
TXT H2A C2A . .
TXT O2A C2A HO2A .
TXT HO2A O2A . END
TXT C1A C2A . ADD
TXT C1B C2B . ADD
TXT C1C C2C . ADD
TXT C1D C2D . ADD
TXT C1E C2E . 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
TXT C7A C1A single 1.524 0.020
TXT C1A C2A single 1.524 0.020
TXT C1A N4B single 1.450 0.020
TXT H1A C1A single 1.099 0.020
TXT C1B C2B single 1.524 0.020
TXT C1B O4C single 1.426 0.020
TXT O5B C1B single 1.426 0.020
TXT H1B C1B single 1.099 0.020
TXT C1C O4D single 1.426 0.020
TXT O5C C1C single 1.426 0.020
TXT C1C C2C single 1.524 0.020
TXT H1C C1C single 1.099 0.020
TXT C1D O4E single 1.426 0.020
TXT O5D C1D single 1.426 0.020
TXT C1D C2D single 1.524 0.020
TXT H1D C1D single 1.099 0.020
TXT O1E C1E single 1.432 0.020
TXT C1E O5E single 1.426 0.020
TXT C1E C2E single 1.524 0.020
TXT H1E C1E single 1.099 0.020
TXT HO1E O1E single 0.967 0.020
TXT C2A C3A single 1.524 0.020
TXT O2A C2A single 1.432 0.020
TXT H2A C2A single 1.099 0.020
TXT HO2A O2A single 0.967 0.020
TXT C2B C3B single 1.524 0.020
TXT O2B C2B single 1.432 0.020
TXT H2B C2B single 1.099 0.020
TXT HO2B O2B single 0.967 0.020
TXT C2C C3C single 1.524 0.020
TXT O2C C2C single 1.432 0.020
TXT H2C C2C single 1.099 0.020
TXT HO2C O2C single 0.967 0.020
TXT O2D C2D single 1.432 0.020
TXT C2D C3D single 1.524 0.020
TXT H2D C2D single 1.099 0.020
TXT HO2D O2D single 0.967 0.020
TXT O2E C2E single 1.432 0.020
TXT C2E C3E single 1.524 0.020
TXT H2E C2E single 1.099 0.020
TXT HO2E O2E single 0.967 0.020
TXT C3A C4A single 1.524 0.020
TXT O3A C3A single 1.432 0.020
TXT H3A C3A single 1.099 0.020
TXT HO3A O3A single 0.967 0.020
TXT O3B C3B single 1.432 0.020
TXT C3B C4B single 1.524 0.020
TXT H3B C3B single 1.099 0.020
TXT HO3B O3B single 0.967 0.020
TXT C3C C4C single 1.524 0.020
TXT O3C C3C single 1.432 0.020
TXT H3C C3C single 1.099 0.020
TXT HO3C O3C single 0.967 0.020
TXT C3D C4D single 1.524 0.020
TXT O3D C3D single 1.432 0.020
TXT H3D C3D single 1.099 0.020
TXT HO3D O3D single 0.967 0.020
TXT C3E C4E single 1.524 0.020
TXT O3E C3E single 1.432 0.020
TXT H3E C3E single 1.099 0.020
TXT HO3E O3E single 0.967 0.020
TXT C4A C5A single 1.524 0.020
TXT O4A C4A single 1.432 0.020
TXT H4A C4A single 1.099 0.020
TXT HO4A O4A single 0.967 0.020
TXT N4B C4B single 1.450 0.020
TXT C4B C5B single 1.524 0.020
TXT H4B C4B single 1.099 0.020
TXT HN4B N4B single 1.010 0.020
TXT O4C C4C single 1.426 0.020
TXT C4C C5C single 1.524 0.020
TXT H4C C4C single 1.099 0.020
TXT C4D C5D single 1.524 0.020
TXT O4D C4D single 1.426 0.020
TXT H4D C4D single 1.099 0.020
TXT C4E C5E single 1.524 0.020
TXT O4E C4E single 1.426 0.020
TXT H4E C4E single 1.099 0.020
TXT C6A C5A single 1.524 0.020
TXT C5A C7A single 1.524 0.020
TXT H5A C5A single 1.099 0.020
TXT C6B C5B single 1.524 0.020
TXT C5B O5B single 1.426 0.020
TXT H5B C5B single 1.099 0.020
TXT C6C C5C single 1.524 0.020
TXT C5C O5C single 1.426 0.020
TXT H5C C5C single 1.099 0.020
TXT C5D O5D single 1.426 0.020
TXT C6D C5D single 1.524 0.020
TXT H5D C5D single 1.099 0.020
TXT O5E C5E single 1.426 0.020
TXT C5E C6E single 1.524 0.020
TXT H5E C5E single 1.099 0.020
TXT O6A C6A single 1.432 0.020
TXT H6A C6A single 1.092 0.020
TXT H6AA C6A single 1.092 0.020
TXT HO6A O6A single 0.967 0.020
TXT H6B C6B single 1.059 0.020
TXT H6BA C6B single 1.059 0.020
TXT H6BB C6B single 1.059 0.020
TXT O6C C6C single 1.432 0.020
TXT H6C C6C single 1.092 0.020
TXT H6CA C6C single 1.092 0.020
TXT HO6C O6C single 0.967 0.020
TXT O6D C6D single 1.432 0.020
TXT H6D C6D single 1.092 0.020
TXT H6DA C6D single 1.092 0.020
TXT HO6D O6D single 0.967 0.020
TXT C6E O6E single 1.432 0.020
TXT H6E C6E single 1.092 0.020
TXT H6EA C6E single 1.092 0.020
TXT HO6E O6E single 0.967 0.020
TXT H7A C7A single 1.092 0.020
TXT H7AA C7A single 1.092 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
TXT HO6E O6E C6E 109.470 3.000
TXT O6E C6E H6E 109.470 3.000
TXT O6E C6E H6EA 109.470 3.000
TXT O6E C6E C5E 109.470 3.000
TXT H6E C6E H6EA 107.900 3.000
TXT H6E C6E C5E 109.470 3.000
TXT H6EA C6E C5E 109.470 3.000
TXT C6E C5E H5E 108.340 3.000
TXT C6E C5E O5E 109.470 3.000
TXT C6E C5E C4E 111.000 3.000
TXT H5E C5E O5E 109.470 3.000
TXT H5E C5E C4E 108.340 3.000
TXT O5E C5E C4E 109.470 3.000
TXT C5E O5E C1E 111.800 3.000
TXT O5E C1E H1E 109.470 3.000
TXT O5E C1E O1E 109.470 3.000
TXT O5E C1E C2E 109.470 3.000
TXT H1E C1E O1E 109.470 3.000
TXT H1E C1E C2E 108.340 3.000
TXT O1E C1E C2E 109.470 3.000
TXT C1E O1E HO1E 109.470 3.000
TXT C5E C4E H4E 108.340 3.000
TXT C5E C4E C3E 111.000 3.000
TXT C5E C4E O4E 109.470 3.000
TXT H4E C4E C3E 108.340 3.000
TXT H4E C4E O4E 109.470 3.000
TXT C3E C4E O4E 109.470 3.000
TXT C4E C3E H3E 108.340 3.000
TXT C4E C3E O3E 109.470 3.000
TXT C4E C3E C2E 111.000 3.000
TXT H3E C3E O3E 109.470 3.000
TXT H3E C3E C2E 108.340 3.000
TXT O3E C3E C2E 109.470 3.000
TXT C3E O3E HO3E 109.470 3.000
TXT C3E C2E H2E 108.340 3.000
TXT C3E C2E O2E 109.470 3.000
TXT C3E C2E C1E 111.000 3.000
TXT H2E C2E O2E 109.470 3.000
TXT H2E C2E C1E 108.340 3.000
TXT O2E C2E C1E 109.470 3.000
TXT C2E O2E HO2E 109.470 3.000
TXT C4E O4E C1D 111.800 3.000
TXT O4E C1D H1D 109.470 3.000
TXT O4E C1D O5D 109.470 3.000
TXT O4E C1D C2D 109.470 3.000
TXT H1D C1D O5D 109.470 3.000
TXT H1D C1D C2D 108.340 3.000
TXT O5D C1D C2D 109.470 3.000
TXT C1D O5D C5D 111.800 3.000
TXT O5D C5D H5D 109.470 3.000
TXT O5D C5D C6D 109.470 3.000
TXT O5D C5D C4D 109.470 3.000
TXT H5D C5D C6D 108.340 3.000
TXT H5D C5D C4D 108.340 3.000
TXT C6D C5D C4D 111.000 3.000
TXT C5D C6D H6D 109.470 3.000
TXT C5D C6D H6DA 109.470 3.000
TXT C5D C6D O6D 109.470 3.000
TXT H6D C6D H6DA 107.900 3.000
TXT H6D C6D O6D 109.470 3.000
TXT H6DA C6D O6D 109.470 3.000
TXT C6D O6D HO6D 109.470 3.000
TXT C5D C4D H4D 108.340 3.000
TXT C5D C4D C3D 111.000 3.000
TXT C5D C4D O4D 109.470 3.000
TXT H4D C4D C3D 108.340 3.000
TXT H4D C4D O4D 109.470 3.000
TXT C3D C4D O4D 109.470 3.000
TXT C4D C3D H3D 108.340 3.000
TXT C4D C3D O3D 109.470 3.000
TXT C4D C3D C2D 111.000 3.000
TXT H3D C3D O3D 109.470 3.000
TXT H3D C3D C2D 108.340 3.000
TXT O3D C3D C2D 109.470 3.000
TXT C3D O3D HO3D 109.470 3.000
TXT C3D C2D H2D 108.340 3.000
TXT C3D C2D O2D 109.470 3.000
TXT C3D C2D C1D 111.000 3.000
TXT H2D C2D O2D 109.470 3.000
TXT H2D C2D C1D 108.340 3.000
TXT O2D C2D C1D 109.470 3.000
TXT C2D O2D HO2D 109.470 3.000
TXT C4D O4D C1C 111.800 3.000
TXT O4D C1C H1C 109.470 3.000
TXT O4D C1C O5C 109.470 3.000
TXT O4D C1C C2C 109.470 3.000
TXT H1C C1C O5C 109.470 3.000
TXT H1C C1C C2C 108.340 3.000
TXT O5C C1C C2C 109.470 3.000
TXT C1C O5C C5C 111.800 3.000
TXT O5C C5C H5C 109.470 3.000
TXT O5C C5C C6C 109.470 3.000
TXT O5C C5C C4C 109.470 3.000
TXT H5C C5C C6C 108.340 3.000
TXT H5C C5C C4C 108.340 3.000
TXT C6C C5C C4C 111.000 3.000
TXT C5C C6C H6C 109.470 3.000
TXT C5C C6C H6CA 109.470 3.000
TXT C5C C6C O6C 109.470 3.000
TXT H6C C6C H6CA 107.900 3.000
TXT H6C C6C O6C 109.470 3.000
TXT H6CA C6C O6C 109.470 3.000
TXT C6C O6C HO6C 109.470 3.000
TXT C5C C4C H4C 108.340 3.000
TXT C5C C4C C3C 111.000 3.000
TXT C5C C4C O4C 109.470 3.000
TXT H4C C4C C3C 108.340 3.000
TXT H4C C4C O4C 109.470 3.000
TXT C3C C4C O4C 109.470 3.000
TXT C4C C3C H3C 108.340 3.000
TXT C4C C3C O3C 109.470 3.000
TXT C4C C3C C2C 111.000 3.000
TXT H3C C3C O3C 109.470 3.000
TXT H3C C3C C2C 108.340 3.000
TXT O3C C3C C2C 109.470 3.000
TXT C3C O3C HO3C 109.470 3.000
TXT C3C C2C H2C 108.340 3.000
TXT C3C C2C O2C 109.470 3.000
TXT C3C C2C C1C 111.000 3.000
TXT H2C C2C O2C 109.470 3.000
TXT H2C C2C C1C 108.340 3.000
TXT O2C C2C C1C 109.470 3.000
TXT C2C O2C HO2C 109.470 3.000
TXT C4C O4C C1B 111.800 3.000
TXT O4C C1B H1B 109.470 3.000
TXT O4C C1B O5B 109.470 3.000
TXT O4C C1B C2B 109.470 3.000
TXT H1B C1B O5B 109.470 3.000
TXT H1B C1B C2B 108.340 3.000
TXT O5B C1B C2B 109.470 3.000
TXT C1B O5B C5B 111.800 3.000
TXT O5B C5B H5B 109.470 3.000
TXT O5B C5B C6B 109.470 3.000
TXT O5B C5B C4B 109.470 3.000
TXT H5B C5B C6B 108.340 3.000
TXT H5B C5B C4B 108.340 3.000
TXT C6B C5B C4B 111.000 3.000
TXT C5B C6B H6BB 109.470 3.000
TXT C5B C6B H6BA 109.470 3.000
TXT C5B C6B H6B 109.470 3.000
TXT H6BB C6B H6BA 109.470 3.000
TXT H6BB C6B H6B 109.470 3.000
TXT H6BA C6B H6B 109.470 3.000
TXT C5B C4B H4B 108.340 3.000
TXT C5B C4B C3B 111.000 3.000
TXT C5B C4B N4B 110.000 3.000
TXT H4B C4B C3B 108.340 3.000
TXT H4B C4B N4B 108.550 3.000
TXT C3B C4B N4B 110.000 3.000
TXT C4B C3B H3B 108.340 3.000
TXT C4B C3B O3B 109.470 3.000
TXT C4B C3B C2B 111.000 3.000
TXT H3B C3B O3B 109.470 3.000
TXT H3B C3B C2B 108.340 3.000
TXT O3B C3B C2B 109.470 3.000
TXT C3B O3B HO3B 109.470 3.000
TXT C3B C2B H2B 108.340 3.000
TXT C3B C2B O2B 109.470 3.000
TXT C3B C2B C1B 111.000 3.000
TXT H2B C2B O2B 109.470 3.000
TXT H2B C2B C1B 108.340 3.000
TXT O2B C2B C1B 109.470 3.000
TXT C2B O2B HO2B 109.470 3.000
TXT C4B N4B HN4B 118.500 3.000
TXT C4B N4B C1A 120.000 3.000
TXT HN4B N4B C1A 118.500 3.000
TXT N4B C1A H1A 108.550 3.000
TXT N4B C1A C7A 110.000 3.000
TXT N4B C1A C2A 110.000 3.000
TXT H1A C1A C7A 108.340 3.000
TXT H1A C1A C2A 108.340 3.000
TXT C7A C1A C2A 111.000 3.000
TXT C1A C7A H7A 109.470 3.000
TXT C1A C7A H7AA 109.470 3.000
TXT C1A C7A C5A 111.000 3.000
TXT H7A C7A H7AA 107.900 3.000
TXT H7A C7A C5A 109.470 3.000
TXT H7AA C7A C5A 109.470 3.000
TXT C7A C5A H5A 108.340 3.000
TXT C7A C5A C6A 109.470 3.000
TXT C7A C5A C4A 111.000 3.000
TXT H5A C5A C6A 108.340 3.000
TXT H5A C5A C4A 108.340 3.000
TXT C6A C5A C4A 111.000 3.000
TXT C5A C6A H6A 109.470 3.000
TXT C5A C6A H6AA 109.470 3.000
TXT C5A C6A O6A 109.470 3.000
TXT H6A C6A H6AA 107.900 3.000
TXT H6A C6A O6A 109.470 3.000
TXT H6AA C6A O6A 109.470 3.000
TXT C6A O6A HO6A 109.470 3.000
TXT C5A C4A H4A 108.340 3.000
TXT C5A C4A O4A 109.470 3.000
TXT C5A C4A C3A 111.000 3.000
TXT H4A C4A O4A 109.470 3.000
TXT H4A C4A C3A 108.340 3.000
TXT O4A C4A C3A 109.470 3.000
TXT C4A O4A HO4A 109.470 3.000
TXT C4A C3A H3A 108.340 3.000
TXT C4A C3A O3A 109.470 3.000
TXT C4A C3A C2A 111.000 3.000
TXT H3A C3A O3A 109.470 3.000
TXT H3A C3A C2A 108.340 3.000
TXT O3A C3A C2A 109.470 3.000
TXT C3A O3A HO3A 109.470 3.000
TXT C3A C2A H2A 108.340 3.000
TXT C3A C2A O2A 109.470 3.000
TXT C3A C2A C1A 111.000 3.000
TXT H2A C2A O2A 109.470 3.000
TXT H2A C2A C1A 108.340 3.000
TXT O2A C2A C1A 109.470 3.000
TXT C2A O2A HO2A 109.470 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
TXT var_1 HO6E O6E C6E C5E 179.962 20.000 1
TXT var_2 O6E C6E C5E C4E -176.161 20.000 3
TXT var_3 C6E C5E O5E C1E 180.000 20.000 1
TXT var_4 C5E O5E C1E O1E 60.000 20.000 1
TXT var_5 O5E C1E C2E C3E 60.000 20.000 3
TXT var_6 O5E C1E O1E HO1E 59.977 20.000 1
TXT var_7 C6E C5E C4E O4E 60.000 20.000 3
TXT var_8 C5E C4E C3E C2E 60.000 20.000 3
TXT var_9 C4E C3E O3E HO3E -179.594 20.000 1
TXT var_10 C4E C3E C2E O2E 180.000 20.000 3
TXT var_11 C3E C2E O2E HO2E 179.689 20.000 1
TXT var_12 C5E C4E O4E C1D -155.165 20.000 1
TXT var_13 C4E O4E C1D O5D 68.781 20.000 1
TXT var_14 O4E C1D C2D C3D -60.000 20.000 3
TXT var_15 O4E C1D O5D C5D 60.000 20.000 1
TXT var_16 C1D O5D C5D C4D 60.000 20.000 1
TXT var_17 O5D C5D C6D O6D 64.159 20.000 3
TXT var_18 C5D C6D O6D HO6D -179.933 20.000 1
TXT var_19 O5D C5D C4D O4D 180.000 20.000 3
TXT var_20 C5D C4D C3D C2D 60.000 20.000 3
TXT var_21 C4D C3D O3D HO3D -179.562 20.000 1
TXT var_22 C4D C3D C2D O2D 180.000 20.000 3
TXT var_23 C3D C2D O2D HO2D 179.676 20.000 1
TXT var_24 C5D C4D O4D C1C -155.292 20.000 1
TXT var_25 C4D O4D C1C O5C 72.100 20.000 1
TXT var_26 O4D C1C C2C C3C -60.000 20.000 3
TXT var_27 O4D C1C O5C C5C 60.000 20.000 1
TXT var_28 C1C O5C C5C C4C 60.000 20.000 1
TXT var_29 O5C C5C C6C O6C 64.118 20.000 3
TXT var_30 C5C C6C O6C HO6C -179.987 20.000 1
TXT var_31 O5C C5C C4C O4C 180.000 20.000 3
TXT var_32 C5C C4C C3C C2C 60.000 20.000 3
TXT var_33 C4C C3C O3C HO3C -179.607 20.000 1
TXT var_34 C4C C3C C2C O2C 180.000 20.000 3
TXT var_35 C3C C2C O2C HO2C 179.627 20.000 1
TXT var_36 C5C C4C O4C C1B -155.137 20.000 1
TXT var_37 C4C O4C C1B O5B 72.118 20.000 1
TXT var_38 O4C C1B C2B C3B -60.000 20.000 3
TXT var_39 O4C C1B O5B C5B 60.000 20.000 1
TXT var_40 C1B O5B C5B C4B 60.000 20.000 1
TXT var_41 O5B C5B C6B H6B -62.615 20.000 3
TXT var_42 O5B C5B C4B N4B 180.000 20.000 3
TXT var_43 C5B C4B C3B C2B 60.000 20.000 3
TXT var_44 C4B C3B O3B HO3B 179.561 20.000 1
TXT var_45 C4B C3B C2B O2B 180.000 20.000 3
TXT var_46 C3B C2B O2B HO2B 179.731 20.000 1
TXT var_47 C5B C4B N4B C1A -100.411 20.000 3
TXT var_48 C4B N4B C1A C7A 145.334 20.000 3
TXT var_49 N4B C1A C2A C3A 180.000 20.000 3
TXT var_50 N4B C1A C7A C5A 180.000 20.000 3
TXT var_51 C1A C7A C5A C4A -60.000 20.000 3
TXT var_52 C7A C5A C6A O6A -175.026 20.000 3
TXT var_53 C5A C6A O6A HO6A -179.993 20.000 1
TXT var_54 C7A C5A C4A C3A 60.000 20.000 3
TXT var_55 C5A C4A O4A HO4A -179.956 20.000 1
TXT var_56 C5A C4A C3A C2A -60.000 20.000 3
TXT var_57 C4A C3A O3A HO3A -60.013 20.000 1
TXT var_58 C4A C3A C2A O2A 180.000 20.000 3
TXT var_59 C3A C2A O2A HO2A 60.005 20.000 1
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
TXT chir_01 C1A C2A N4B C7A negativ
TXT chir_02 C1B C2B O4C O5B negativ
TXT chir_03 C1C C2C O4D O5C negativ
TXT chir_04 C1D C2D O4E O5D negativ
TXT chir_05 C1E O1E C2E O5E positiv
TXT chir_06 C2A C1A O2A C3A negativ
TXT chir_07 C2B C1B O2B C3B positiv
TXT chir_08 C2C C1C O2C C3C positiv
TXT chir_09 C2D C1D O2D C3D positiv
TXT chir_10 C2E C1E O2E C3E positiv
TXT chir_11 C3A C2A O3A C4A positiv
TXT chir_12 C3B C2B O3B C4B positiv
TXT chir_13 C3C C2C O3C C4C negativ
TXT chir_14 C3D C2D O3D C4D negativ
TXT chir_15 C3E C2E O3E C4E negativ
TXT chir_16 C4A C3A O4A C5A negativ
TXT chir_17 C4B C3B N4B C5B positiv
TXT chir_18 C4C C3C O4C C5C positiv
TXT chir_19 C4D C3D O4D C5D positiv
TXT chir_20 C4E C3E O4E C5E positiv
TXT chir_21 C5A C4A C6A C7A positiv
TXT chir_22 C5B C4B O5B C6B positiv
TXT chir_23 C5C C4C O5C C6C positiv
TXT chir_24 C5D C4D O5D C6D positiv
TXT chir_25 C5E C4E O5E C6E 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
TXT plan-1 N4B 0.020
TXT plan-1 C1A 0.000
TXT plan-1 C4B 0.000
TXT plan-1 HN4B 0.000
# ------------------------------------------------------
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