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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
ABD ABD 'ACARBOSE DERIVED HEXASACCHARIDE ' non-polymer 129 66 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ABD
#
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
ABD O6G O OH1 0.000 0.000 0.000 0.000
ABD HO6G H H 0.000 0.897 0.125 -0.339
ABD C6G C CH2 0.000 -0.132 0.672 1.254
ABD H6G1 H H 0.000 0.062 1.738 1.117
ABD H6G2 H H 0.000 0.588 0.261 1.964
ABD C5G C CH1 0.000 -1.551 0.475 1.792
ABD H5G H H 0.000 -2.274 0.887 1.074
ABD C4G C CH1 0.000 -1.692 1.201 3.131
ABD H4G H H 0.000 -0.985 0.775 3.857
ABD O4G O OH1 0.000 -1.413 2.591 2.953
ABD HOG4 H H 0.000 -1.502 3.048 3.800
ABD C3G C CH1 0.000 -3.125 1.026 3.646
ABD H3G H H 0.000 -3.824 1.543 2.975
ABD O3G O OH1 0.000 -3.231 1.570 4.963
ABD HO3G H H 0.000 -4.136 1.459 5.285
ABD C2G C CH1 0.000 -3.453 -0.469 3.678
ABD H2G H H 0.000 -2.824 -0.969 4.427
ABD O2G O OH1 0.000 -4.830 -0.650 4.013
ABD HO2G H H 0.000 -5.036 -1.594 4.032
ABD O5G O O2 0.000 -1.801 -0.918 1.969
ABD C1G C CH1 0.000 -3.180 -1.070 2.296
ABD H1G H H 0.000 -3.437 -2.138 2.306
ABD O4H O O2 0.000 -3.978 -0.399 1.320
ABD C4H C CH1 0.000 -3.830 -1.122 0.096
ABD H4H H H 0.000 -2.807 -1.518 0.025
ABD C3H C CH1 0.000 -4.832 -2.281 0.060
ABD H3H H H 0.000 -5.847 -1.897 0.236
ABD O3H O OH1 0.000 -4.499 -3.236 1.069
ABD HO3H H H 0.000 -5.132 -3.966 1.043
ABD C2H C CH1 0.000 -4.765 -2.941 -1.320
ABD H2H H H 0.000 -3.783 -3.416 -1.453
ABD O2H O OH1 0.000 -5.792 -3.929 -1.427
ABD HO2H H H 0.000 -5.749 -4.344 -2.299
ABD C5H C CH1 0.000 -4.101 -0.190 -1.085
ABD H5H H H 0.000 -5.132 0.186 -1.024
ABD C6H C CH2 0.000 -3.126 0.987 -1.038
ABD H6H1 H H 0.000 -2.104 0.616 -1.145
ABD H6H2 H H 0.000 -3.226 1.503 -0.081
ABD O6H O OH1 0.000 -3.420 1.893 -2.103
ABD HO6H H H 0.000 -2.803 2.637 -2.072
ABD O5H O O2 0.000 -3.927 -0.899 -2.310
ABD C1H C CH1 0.000 -4.967 -1.872 -2.397
ABD H1H H H 0.000 -4.944 -2.344 -3.389
ABD O4I O O2 0.000 -6.231 -1.235 -2.202
ABD C4I C CH1 0.000 -6.541 -0.554 -3.419
ABD H4I H H 0.000 -5.621 -0.131 -3.849
ABD C3I C CH1 0.000 -7.168 -1.537 -4.415
ABD H3I H H 0.000 -8.027 -2.038 -3.947
ABD O3I O OH1 0.000 -6.197 -2.511 -4.803
ABD HO3I H H 0.000 -6.595 -3.130 -5.430
ABD C2I C CH1 0.000 -7.635 -0.754 -5.645
ABD H2I H H 0.000 -6.764 -0.341 -6.172
ABD O2I O OH1 0.000 -8.354 -1.626 -6.521
ABD HO2I H H 0.000 -7.777 -2.350 -6.800
ABD C5I C CH1 0.000 -7.538 0.572 -3.136
ABD H5I H H 0.000 -8.465 0.145 -2.728
ABD C6I C CH2 0.000 -6.933 1.540 -2.118
ABD H6I1 H H 0.000 -6.042 2.007 -2.545
ABD H6I2 H H 0.000 -6.658 0.992 -1.214
ABD O6I O OH1 0.000 -7.891 2.549 -1.792
ABD HO6I H H 0.000 -7.508 3.160 -1.149
ABD O5I O O2 0.000 -7.829 1.273 -4.343
ABD C1I C CH1 0.000 -8.550 0.385 -5.195
ABD H1I H H 0.000 -8.909 0.936 -6.076
ABD N1J N NH1 0.000 -9.697 -0.167 -4.464
ABD HN1J H H 0.000 -9.663 -0.820 -3.694
ABD C4J C CH1 0.000 -10.903 0.414 -5.068
ABD H4J H H 0.000 -10.634 0.934 -5.998
ABD C3J C CH1 0.000 -11.912 -0.699 -5.376
ABD H3J H H 0.000 -12.101 -1.286 -4.467
ABD O3J O OH1 0.000 -11.392 -1.552 -6.397
ABD HO3J H H 0.000 -12.036 -2.244 -6.596
ABD C2J C CH1 0.000 -13.218 -0.057 -5.856
ABD H2J H H 0.000 -13.050 0.443 -6.820
ABD O2J O OH1 0.000 -14.220 -1.064 -6.008
ABD HO2J H H 0.000 -15.044 -0.656 -6.304
ABD C5J C CH1 0.000 -11.538 1.406 -4.092
ABD H5J H H 0.000 -11.829 0.878 -3.173
ABD C6J C CH3 0.000 -10.527 2.502 -3.751
ABD H6J3 H H 0.000 -9.718 2.082 -3.212
ABD H6J2 H H 0.000 -10.164 2.940 -4.645
ABD H6J1 H H 0.000 -10.996 3.246 -3.160
ABD O5J O O2 0.000 -12.693 1.994 -4.686
ABD C1J C CH1 0.000 -13.678 0.971 -4.821
ABD H1J H H 0.000 -14.627 1.419 -5.147
ABD O4K O O2 0.000 -13.866 0.323 -3.560
ABD C4K C CH1 0.000 -14.473 1.281 -2.690
ABD H4K H H 0.000 -14.079 2.282 -2.913
ABD C3K C CH1 0.000 -15.992 1.271 -2.897
ABD H3K H H 0.000 -16.373 0.247 -2.779
ABD O3K O OH1 0.000 -16.301 1.750 -4.207
ABD HO3K H H 0.000 -17.260 1.742 -4.335
ABD C2K C CH1 0.000 -16.635 2.183 -1.846
ABD H2K H H 0.000 -16.335 3.224 -2.031
ABD O2K O OH1 0.000 -18.058 2.074 -1.926
ABD HO2K H H 0.000 -18.462 2.651 -1.263
ABD C5K C CH1 0.000 -14.163 0.920 -1.237
ABD H5K H H 0.000 -14.577 -0.073 -1.011
ABD C6K C CH2 0.000 -12.647 0.897 -1.030
ABD H6K1 H H 0.000 -12.242 1.896 -1.205
ABD H6K2 H H 0.000 -12.195 0.194 -1.732
ABD O6K O OH1 0.000 -12.356 0.491 0.310
ABD HO6K H H 0.000 -11.398 0.477 0.440
ABD O5K O O2 0.000 -14.746 1.887 -0.365
ABD C1K C CH1 0.000 -16.163 1.753 -0.457
ABD H1K H H 0.000 -16.640 2.388 0.303
ABD O4L O O2 0.000 -16.527 0.389 -0.232
ABD C4L C CH1 0.000 -16.422 0.161 1.174
ABD H4L H H 0.000 -15.560 0.712 1.573
ABD C3L C CH1 0.000 -17.702 0.639 1.868
ABD H3L H H 0.000 -18.575 0.167 1.397
ABD O3L O OH1 0.000 -17.806 2.059 1.757
ABD HO3L H H 0.000 -18.614 2.358 2.196
ABD C2L C CH1 0.000 -17.637 0.239 3.347
ABD H2L H H 0.000 -16.827 0.793 3.843
ABD O2L O OH1 0.000 -18.881 0.544 3.980
ABD HO2L H H 0.000 -18.838 0.291 4.912
ABD C5L C CH1 0.000 -16.240 -1.335 1.437
ABD H5L H H 0.000 -17.114 -1.882 1.055
ABD C6L C CH2 0.000 -14.981 -1.829 0.721
ABD H6L1 H H 0.000 -14.105 -1.328 1.140
ABD H6L2 H H 0.000 -15.055 -1.600 -0.344
ABD O6L O OH1 0.000 -14.854 -3.241 0.898
ABD HO6L H H 0.000 -14.058 -3.551 0.446
ABD O5L O O2 0.000 -16.110 -1.569 2.838
ABD C1L C CH1 0.000 -17.365 -1.263 3.445
ABD H1L H H 0.000 -18.164 -1.813 2.929
ABD O1L O OH1 0.000 -17.332 -1.652 4.820
ABD HO1L H H 0.000 -17.159 -2.601 4.882
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
ABD O6G n/a C6G START
ABD HO6G O6G . .
ABD C6G O6G C5G .
ABD H6G1 C6G . .
ABD H6G2 C6G . .
ABD C5G C6G O5G .
ABD H5G C5G . .
ABD C4G C5G C3G .
ABD H4G C4G . .
ABD O4G C4G HOG4 .
ABD HOG4 O4G . .
ABD C3G C4G C2G .
ABD H3G C3G . .
ABD O3G C3G HO3G .
ABD HO3G O3G . .
ABD C2G C3G O2G .
ABD H2G C2G . .
ABD O2G C2G HO2G .
ABD HO2G O2G . .
ABD O5G C5G C1G .
ABD C1G O5G O4H .
ABD H1G C1G . .
ABD O4H C1G C4H .
ABD C4H O4H C5H .
ABD H4H C4H . .
ABD C3H C4H C2H .
ABD H3H C3H . .
ABD O3H C3H HO3H .
ABD HO3H O3H . .
ABD C2H C3H O2H .
ABD H2H C2H . .
ABD O2H C2H HO2H .
ABD HO2H O2H . .
ABD C5H C4H O5H .
ABD H5H C5H . .
ABD C6H C5H O6H .
ABD H6H1 C6H . .
ABD H6H2 C6H . .
ABD O6H C6H HO6H .
ABD HO6H O6H . .
ABD O5H C5H C1H .
ABD C1H O5H O4I .
ABD H1H C1H . .
ABD O4I C1H C4I .
ABD C4I O4I C5I .
ABD H4I C4I . .
ABD C3I C4I C2I .
ABD H3I C3I . .
ABD O3I C3I HO3I .
ABD HO3I O3I . .
ABD C2I C3I O2I .
ABD H2I C2I . .
ABD O2I C2I HO2I .
ABD HO2I O2I . .
ABD C5I C4I O5I .
ABD H5I C5I . .
ABD C6I C5I O6I .
ABD H6I1 C6I . .
ABD H6I2 C6I . .
ABD O6I C6I HO6I .
ABD HO6I O6I . .
ABD O5I C5I C1I .
ABD C1I O5I N1J .
ABD H1I C1I . .
ABD N1J C1I C4J .
ABD HN1J N1J . .
ABD C4J N1J C5J .
ABD H4J C4J . .
ABD C3J C4J C2J .
ABD H3J C3J . .
ABD O3J C3J HO3J .
ABD HO3J O3J . .
ABD C2J C3J O2J .
ABD H2J C2J . .
ABD O2J C2J HO2J .
ABD HO2J O2J . .
ABD C5J C4J O5J .
ABD H5J C5J . .
ABD C6J C5J H6J1 .
ABD H6J3 C6J . .
ABD H6J2 C6J . .
ABD H6J1 C6J . .
ABD O5J C5J C1J .
ABD C1J O5J O4K .
ABD H1J C1J . .
ABD O4K C1J C4K .
ABD C4K O4K C5K .
ABD H4K C4K . .
ABD C3K C4K C2K .
ABD H3K C3K . .
ABD O3K C3K HO3K .
ABD HO3K O3K . .
ABD C2K C3K O2K .
ABD H2K C2K . .
ABD O2K C2K HO2K .
ABD HO2K O2K . .
ABD C5K C4K O5K .
ABD H5K C5K . .
ABD C6K C5K O6K .
ABD H6K1 C6K . .
ABD H6K2 C6K . .
ABD O6K C6K HO6K .
ABD HO6K O6K . .
ABD O5K C5K C1K .
ABD C1K O5K O4L .
ABD H1K C1K . .
ABD O4L C1K C4L .
ABD C4L O4L C5L .
ABD H4L C4L . .
ABD C3L C4L C2L .
ABD H3L C3L . .
ABD O3L C3L HO3L .
ABD HO3L O3L . .
ABD C2L C3L O2L .
ABD H2L C2L . .
ABD O2L C2L HO2L .
ABD HO2L O2L . .
ABD C5L C4L O5L .
ABD H5L C5L . .
ABD C6L C5L O6L .
ABD H6L1 C6L . .
ABD H6L2 C6L . .
ABD O6L C6L HO6L .
ABD HO6L O6L . .
ABD O5L C5L C1L .
ABD C1L O5L O1L .
ABD H1L C1L . .
ABD O1L C1L HO1L .
ABD HO1L O1L . END
ABD C1L C2L . ADD
ABD C1K C2K . ADD
ABD C1J C2J . ADD
ABD C1I C2I . ADD
ABD C1H C2H . ADD
ABD C1G C2G . 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
ABD O1L C1L single 1.432 0.020
ABD C1L C2L single 1.524 0.020
ABD C1L O5L single 1.426 0.020
ABD H1L C1L single 1.099 0.020
ABD HO1L O1L single 0.967 0.020
ABD O2L C2L single 1.432 0.020
ABD C2L C3L single 1.524 0.020
ABD H2L C2L single 1.099 0.020
ABD HO2L O2L single 0.967 0.020
ABD O3L C3L single 1.432 0.020
ABD C3L C4L single 1.524 0.020
ABD H3L C3L single 1.099 0.020
ABD HO3L O3L single 0.967 0.020
ABD C5L C4L single 1.524 0.020
ABD C4L O4L single 1.426 0.020
ABD H4L C4L single 1.099 0.020
ABD O5L C5L single 1.426 0.020
ABD C6L C5L single 1.524 0.020
ABD H5L C5L single 1.099 0.020
ABD O6L C6L single 1.432 0.020
ABD H6L1 C6L single 1.092 0.020
ABD H6L2 C6L single 1.092 0.020
ABD HO6L O6L single 0.967 0.020
ABD O4L C1K single 1.426 0.020
ABD C1K C2K single 1.524 0.020
ABD C1K O5K single 1.426 0.020
ABD H1K C1K single 1.099 0.020
ABD O2K C2K single 1.432 0.020
ABD C2K C3K single 1.524 0.020
ABD H2K C2K single 1.099 0.020
ABD HO2K O2K single 0.967 0.020
ABD O3K C3K single 1.432 0.020
ABD C3K C4K single 1.524 0.020
ABD H3K C3K single 1.099 0.020
ABD HO3K O3K single 0.967 0.020
ABD C5K C4K single 1.524 0.020
ABD C4K O4K single 1.426 0.020
ABD H4K C4K single 1.099 0.020
ABD O5K C5K single 1.426 0.020
ABD C6K C5K single 1.524 0.020
ABD H5K C5K single 1.099 0.020
ABD O6K C6K single 1.432 0.020
ABD H6K1 C6K single 1.092 0.020
ABD H6K2 C6K single 1.092 0.020
ABD HO6K O6K single 0.967 0.020
ABD O4K C1J single 1.426 0.020
ABD C1J C2J single 1.524 0.020
ABD C1J O5J single 1.426 0.020
ABD H1J C1J single 1.099 0.020
ABD O2J C2J single 1.432 0.020
ABD C2J C3J single 1.524 0.020
ABD H2J C2J single 1.099 0.020
ABD HO2J O2J single 0.967 0.020
ABD O3J C3J single 1.432 0.020
ABD C3J C4J single 1.524 0.020
ABD H3J C3J single 1.099 0.020
ABD HO3J O3J single 0.967 0.020
ABD C5J C4J single 1.524 0.020
ABD C4J N1J single 1.450 0.020
ABD H4J C4J single 1.099 0.020
ABD O5J C5J single 1.426 0.020
ABD C6J C5J single 1.524 0.020
ABD H5J C5J single 1.099 0.020
ABD H6J1 C6J single 1.059 0.020
ABD H6J2 C6J single 1.059 0.020
ABD H6J3 C6J single 1.059 0.020
ABD N1J C1I single 1.450 0.020
ABD HN1J N1J single 1.010 0.020
ABD C1I C2I single 1.524 0.020
ABD C1I O5I single 1.426 0.020
ABD H1I C1I single 1.099 0.020
ABD O2I C2I single 1.432 0.020
ABD C2I C3I single 1.524 0.020
ABD H2I C2I single 1.099 0.020
ABD HO2I O2I single 0.967 0.020
ABD O3I C3I single 1.432 0.020
ABD C3I C4I single 1.524 0.020
ABD H3I C3I single 1.099 0.020
ABD HO3I O3I single 0.967 0.020
ABD C5I C4I single 1.524 0.020
ABD C4I O4I single 1.426 0.020
ABD H4I C4I single 1.099 0.020
ABD O5I C5I single 1.426 0.020
ABD C6I C5I single 1.524 0.020
ABD H5I C5I single 1.099 0.020
ABD O6I C6I single 1.432 0.020
ABD H6I1 C6I single 1.092 0.020
ABD H6I2 C6I single 1.092 0.020
ABD HO6I O6I single 0.967 0.020
ABD O4I C1H single 1.426 0.020
ABD C1H C2H single 1.524 0.020
ABD C1H O5H single 1.426 0.020
ABD H1H C1H single 1.099 0.020
ABD O2H C2H single 1.432 0.020
ABD C2H C3H single 1.524 0.020
ABD H2H C2H single 1.099 0.020
ABD HO2H O2H single 0.967 0.020
ABD O3H C3H single 1.432 0.020
ABD C3H C4H single 1.524 0.020
ABD H3H C3H single 1.099 0.020
ABD HO3H O3H single 0.967 0.020
ABD C5H C4H single 1.524 0.020
ABD C4H O4H single 1.426 0.020
ABD H4H C4H single 1.099 0.020
ABD O5H C5H single 1.426 0.020
ABD C6H C5H single 1.524 0.020
ABD H5H C5H single 1.099 0.020
ABD O6H C6H single 1.432 0.020
ABD H6H1 C6H single 1.092 0.020
ABD H6H2 C6H single 1.092 0.020
ABD HO6H O6H single 0.967 0.020
ABD O4H C1G single 1.426 0.020
ABD C1G C2G single 1.524 0.020
ABD C1G O5G single 1.426 0.020
ABD H1G C1G single 1.099 0.020
ABD O2G C2G single 1.432 0.020
ABD C2G C3G single 1.524 0.020
ABD H2G C2G single 1.099 0.020
ABD HO2G O2G single 0.967 0.020
ABD O3G C3G single 1.432 0.020
ABD C3G C4G single 1.524 0.020
ABD H3G C3G single 1.099 0.020
ABD HO3G O3G single 0.967 0.020
ABD O4G C4G single 1.432 0.020
ABD C4G C5G single 1.524 0.020
ABD H4G C4G single 1.099 0.020
ABD HOG4 O4G single 0.967 0.020
ABD O5G C5G single 1.426 0.020
ABD C5G C6G single 1.524 0.020
ABD H5G C5G single 1.099 0.020
ABD C6G O6G single 1.432 0.020
ABD H6G1 C6G single 1.092 0.020
ABD H6G2 C6G single 1.092 0.020
ABD HO6G O6G 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
ABD HO6G O6G C6G 109.470 3.000
ABD O6G C6G H6G1 109.470 3.000
ABD O6G C6G H6G2 109.470 3.000
ABD O6G C6G C5G 109.470 3.000
ABD H6G1 C6G H6G2 107.900 3.000
ABD H6G1 C6G C5G 109.470 3.000
ABD H6G2 C6G C5G 109.470 3.000
ABD C6G C5G H5G 108.340 3.000
ABD C6G C5G C4G 111.000 3.000
ABD C6G C5G O5G 109.470 3.000
ABD H5G C5G C4G 108.340 3.000
ABD H5G C5G O5G 109.470 3.000
ABD C4G C5G O5G 109.470 3.000
ABD C5G C4G H4G 108.340 3.000
ABD C5G C4G O4G 109.470 3.000
ABD C5G C4G C3G 111.000 3.000
ABD H4G C4G O4G 109.470 3.000
ABD H4G C4G C3G 108.340 3.000
ABD O4G C4G C3G 109.470 3.000
ABD C4G O4G HOG4 109.470 3.000
ABD C4G C3G H3G 108.340 3.000
ABD C4G C3G O3G 109.470 3.000
ABD C4G C3G C2G 111.000 3.000
ABD H3G C3G O3G 109.470 3.000
ABD H3G C3G C2G 108.340 3.000
ABD O3G C3G C2G 109.470 3.000
ABD C3G O3G HO3G 109.470 3.000
ABD C3G C2G H2G 108.340 3.000
ABD C3G C2G O2G 109.470 3.000
ABD C3G C2G C1G 111.000 3.000
ABD H2G C2G O2G 109.470 3.000
ABD H2G C2G C1G 108.340 3.000
ABD O2G C2G C1G 109.470 3.000
ABD C2G O2G HO2G 109.470 3.000
ABD C5G O5G C1G 111.800 3.000
ABD O5G C1G H1G 109.470 3.000
ABD O5G C1G O4H 109.470 3.000
ABD O5G C1G C2G 109.470 3.000
ABD H1G C1G O4H 109.470 3.000
ABD H1G C1G C2G 108.340 3.000
ABD O4H C1G C2G 109.470 3.000
ABD C1G O4H C4H 111.800 3.000
ABD O4H C4H H4H 109.470 3.000
ABD O4H C4H C3H 109.470 3.000
ABD O4H C4H C5H 109.470 3.000
ABD H4H C4H C3H 108.340 3.000
ABD H4H C4H C5H 108.340 3.000
ABD C3H C4H C5H 111.000 3.000
ABD C4H C3H H3H 108.340 3.000
ABD C4H C3H O3H 109.470 3.000
ABD C4H C3H C2H 111.000 3.000
ABD H3H C3H O3H 109.470 3.000
ABD H3H C3H C2H 108.340 3.000
ABD O3H C3H C2H 109.470 3.000
ABD C3H O3H HO3H 109.470 3.000
ABD C3H C2H H2H 108.340 3.000
ABD C3H C2H O2H 109.470 3.000
ABD C3H C2H C1H 111.000 3.000
ABD H2H C2H O2H 109.470 3.000
ABD H2H C2H C1H 108.340 3.000
ABD O2H C2H C1H 109.470 3.000
ABD C2H O2H HO2H 109.470 3.000
ABD C4H C5H H5H 108.340 3.000
ABD C4H C5H C6H 111.000 3.000
ABD C4H C5H O5H 109.470 3.000
ABD H5H C5H C6H 108.340 3.000
ABD H5H C5H O5H 109.470 3.000
ABD C6H C5H O5H 109.470 3.000
ABD C5H C6H H6H1 109.470 3.000
ABD C5H C6H H6H2 109.470 3.000
ABD C5H C6H O6H 109.470 3.000
ABD H6H1 C6H H6H2 107.900 3.000
ABD H6H1 C6H O6H 109.470 3.000
ABD H6H2 C6H O6H 109.470 3.000
ABD C6H O6H HO6H 109.470 3.000
ABD C5H O5H C1H 111.800 3.000
ABD O5H C1H H1H 109.470 3.000
ABD O5H C1H O4I 109.470 3.000
ABD O5H C1H C2H 109.470 3.000
ABD H1H C1H O4I 109.470 3.000
ABD H1H C1H C2H 108.340 3.000
ABD O4I C1H C2H 109.470 3.000
ABD C1H O4I C4I 111.800 3.000
ABD O4I C4I H4I 109.470 3.000
ABD O4I C4I C3I 109.470 3.000
ABD O4I C4I C5I 109.470 3.000
ABD H4I C4I C3I 108.340 3.000
ABD H4I C4I C5I 108.340 3.000
ABD C3I C4I C5I 111.000 3.000
ABD C4I C3I H3I 108.340 3.000
ABD C4I C3I O3I 109.470 3.000
ABD C4I C3I C2I 111.000 3.000
ABD H3I C3I O3I 109.470 3.000
ABD H3I C3I C2I 108.340 3.000
ABD O3I C3I C2I 109.470 3.000
ABD C3I O3I HO3I 109.470 3.000
ABD C3I C2I H2I 108.340 3.000
ABD C3I C2I O2I 109.470 3.000
ABD C3I C2I C1I 111.000 3.000
ABD H2I C2I O2I 109.470 3.000
ABD H2I C2I C1I 108.340 3.000
ABD O2I C2I C1I 109.470 3.000
ABD C2I O2I HO2I 109.470 3.000
ABD C4I C5I H5I 108.340 3.000
ABD C4I C5I C6I 111.000 3.000
ABD C4I C5I O5I 109.470 3.000
ABD H5I C5I C6I 108.340 3.000
ABD H5I C5I O5I 109.470 3.000
ABD C6I C5I O5I 109.470 3.000
ABD C5I C6I H6I1 109.470 3.000
ABD C5I C6I H6I2 109.470 3.000
ABD C5I C6I O6I 109.470 3.000
ABD H6I1 C6I H6I2 107.900 3.000
ABD H6I1 C6I O6I 109.470 3.000
ABD H6I2 C6I O6I 109.470 3.000
ABD C6I O6I HO6I 109.470 3.000
ABD C5I O5I C1I 111.800 3.000
ABD O5I C1I H1I 109.470 3.000
ABD O5I C1I N1J 109.500 3.000
ABD O5I C1I C2I 109.470 3.000
ABD H1I C1I N1J 108.550 3.000
ABD H1I C1I C2I 108.340 3.000
ABD N1J C1I C2I 110.000 3.000
ABD C1I N1J HN1J 118.500 3.000
ABD C1I N1J C4J 120.000 3.000
ABD HN1J N1J C4J 118.500 3.000
ABD N1J C4J H4J 108.550 3.000
ABD N1J C4J C3J 110.000 3.000
ABD N1J C4J C5J 110.000 3.000
ABD H4J C4J C3J 108.340 3.000
ABD H4J C4J C5J 108.340 3.000
ABD C3J C4J C5J 111.000 3.000
ABD C4J C3J H3J 108.340 3.000
ABD C4J C3J O3J 109.470 3.000
ABD C4J C3J C2J 111.000 3.000
ABD H3J C3J O3J 109.470 3.000
ABD H3J C3J C2J 108.340 3.000
ABD O3J C3J C2J 109.470 3.000
ABD C3J O3J HO3J 109.470 3.000
ABD C3J C2J H2J 108.340 3.000
ABD C3J C2J O2J 109.470 3.000
ABD C3J C2J C1J 111.000 3.000
ABD H2J C2J O2J 109.470 3.000
ABD H2J C2J C1J 108.340 3.000
ABD O2J C2J C1J 109.470 3.000
ABD C2J O2J HO2J 109.470 3.000
ABD C4J C5J H5J 108.340 3.000
ABD C4J C5J C6J 111.000 3.000
ABD C4J C5J O5J 109.470 3.000
ABD H5J C5J C6J 108.340 3.000
ABD H5J C5J O5J 109.470 3.000
ABD C6J C5J O5J 109.470 3.000
ABD C5J C6J H6J3 109.470 3.000
ABD C5J C6J H6J2 109.470 3.000
ABD C5J C6J H6J1 109.470 3.000
ABD H6J3 C6J H6J2 109.470 3.000
ABD H6J3 C6J H6J1 109.470 3.000
ABD H6J2 C6J H6J1 109.470 3.000
ABD C5J O5J C1J 111.800 3.000
ABD O5J C1J H1J 109.470 3.000
ABD O5J C1J O4K 109.470 3.000
ABD O5J C1J C2J 109.470 3.000
ABD H1J C1J O4K 109.470 3.000
ABD H1J C1J C2J 108.340 3.000
ABD O4K C1J C2J 109.470 3.000
ABD C1J O4K C4K 111.800 3.000
ABD O4K C4K H4K 109.470 3.000
ABD O4K C4K C3K 109.470 3.000
ABD O4K C4K C5K 109.470 3.000
ABD H4K C4K C3K 108.340 3.000
ABD H4K C4K C5K 108.340 3.000
ABD C3K C4K C5K 111.000 3.000
ABD C4K C3K H3K 108.340 3.000
ABD C4K C3K O3K 109.470 3.000
ABD C4K C3K C2K 111.000 3.000
ABD H3K C3K O3K 109.470 3.000
ABD H3K C3K C2K 108.340 3.000
ABD O3K C3K C2K 109.470 3.000
ABD C3K O3K HO3K 109.470 3.000
ABD C3K C2K H2K 108.340 3.000
ABD C3K C2K O2K 109.470 3.000
ABD C3K C2K C1K 111.000 3.000
ABD H2K C2K O2K 109.470 3.000
ABD H2K C2K C1K 108.340 3.000
ABD O2K C2K C1K 109.470 3.000
ABD C2K O2K HO2K 109.470 3.000
ABD C4K C5K H5K 108.340 3.000
ABD C4K C5K C6K 111.000 3.000
ABD C4K C5K O5K 109.470 3.000
ABD H5K C5K C6K 108.340 3.000
ABD H5K C5K O5K 109.470 3.000
ABD C6K C5K O5K 109.470 3.000
ABD C5K C6K H6K1 109.470 3.000
ABD C5K C6K H6K2 109.470 3.000
ABD C5K C6K O6K 109.470 3.000
ABD H6K1 C6K H6K2 107.900 3.000
ABD H6K1 C6K O6K 109.470 3.000
ABD H6K2 C6K O6K 109.470 3.000
ABD C6K O6K HO6K 109.470 3.000
ABD C5K O5K C1K 111.800 3.000
ABD O5K C1K H1K 109.470 3.000
ABD O5K C1K O4L 109.470 3.000
ABD O5K C1K C2K 109.470 3.000
ABD H1K C1K O4L 109.470 3.000
ABD H1K C1K C2K 108.340 3.000
ABD O4L C1K C2K 109.470 3.000
ABD C1K O4L C4L 111.800 3.000
ABD O4L C4L H4L 109.470 3.000
ABD O4L C4L C3L 109.470 3.000
ABD O4L C4L C5L 109.470 3.000
ABD H4L C4L C3L 108.340 3.000
ABD H4L C4L C5L 108.340 3.000
ABD C3L C4L C5L 111.000 3.000
ABD C4L C3L H3L 108.340 3.000
ABD C4L C3L O3L 109.470 3.000
ABD C4L C3L C2L 111.000 3.000
ABD H3L C3L O3L 109.470 3.000
ABD H3L C3L C2L 108.340 3.000
ABD O3L C3L C2L 109.470 3.000
ABD C3L O3L HO3L 109.470 3.000
ABD C3L C2L H2L 108.340 3.000
ABD C3L C2L O2L 109.470 3.000
ABD C3L C2L C1L 111.000 3.000
ABD H2L C2L O2L 109.470 3.000
ABD H2L C2L C1L 108.340 3.000
ABD O2L C2L C1L 109.470 3.000
ABD C2L O2L HO2L 109.470 3.000
ABD C4L C5L H5L 108.340 3.000
ABD C4L C5L C6L 111.000 3.000
ABD C4L C5L O5L 109.470 3.000
ABD H5L C5L C6L 108.340 3.000
ABD H5L C5L O5L 109.470 3.000
ABD C6L C5L O5L 109.470 3.000
ABD C5L C6L H6L1 109.470 3.000
ABD C5L C6L H6L2 109.470 3.000
ABD C5L C6L O6L 109.470 3.000
ABD H6L1 C6L H6L2 107.900 3.000
ABD H6L1 C6L O6L 109.470 3.000
ABD H6L2 C6L O6L 109.470 3.000
ABD C6L O6L HO6L 109.470 3.000
ABD C5L O5L C1L 111.800 3.000
ABD O5L C1L H1L 109.470 3.000
ABD O5L C1L O1L 109.470 3.000
ABD O5L C1L C2L 109.470 3.000
ABD H1L C1L O1L 109.470 3.000
ABD H1L C1L C2L 108.340 3.000
ABD O1L C1L C2L 109.470 3.000
ABD C1L O1L HO1L 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
ABD var_1 HO6G O6G C6G C5G -179.973 20.000 1
ABD var_2 O6G C6G C5G O5G 59.979 20.000 3
ABD var_3 C6G C5G C4G C3G 180.000 20.000 3
ABD var_4 C5G C4G O4G HOG4 -179.958 20.000 1
ABD var_5 C5G C4G C3G C2G 60.000 20.000 3
ABD var_6 C4G C3G O3G HO3G 179.933 20.000 1
ABD var_7 C4G C3G C2G O2G 180.000 20.000 3
ABD var_8 C3G C2G O2G HO2G 179.978 20.000 1
ABD var_9 C6G C5G O5G C1G 180.000 20.000 1
ABD var_10 C5G O5G C1G O4H 60.000 20.000 1
ABD var_11 O5G C1G C2G C3G 60.000 20.000 3
ABD var_12 O5G C1G O4H C4H 67.927 20.000 1
ABD var_13 C1G O4H C4H C5H -154.906 20.000 1
ABD var_14 O4H C4H C3H C2H 180.000 20.000 3
ABD var_15 C4H C3H O3H HO3H -179.913 20.000 1
ABD var_16 C4H C3H C2H O2H 180.000 20.000 3
ABD var_17 C3H C2H O2H HO2H 179.971 20.000 1
ABD var_18 O4H C4H C5H O5H 180.000 20.000 3
ABD var_19 C4H C5H C6H O6H -177.192 20.000 3
ABD var_20 C5H C6H O6H HO6H 179.963 20.000 1
ABD var_21 C4H C5H O5H C1H 60.000 20.000 1
ABD var_22 C5H O5H C1H O4I 60.000 20.000 1
ABD var_23 O5H C1H C2H C3H 60.000 20.000 3
ABD var_24 O5H C1H O4I C4I 76.457 20.000 1
ABD var_25 C1H O4I C4I C5I -157.432 20.000 1
ABD var_26 O4I C4I C3I C2I 180.000 20.000 3
ABD var_27 C4I C3I O3I HO3I -179.999 20.000 1
ABD var_28 C4I C3I C2I O2I 180.000 20.000 3
ABD var_29 C3I C2I O2I HO2I -60.037 20.000 1
ABD var_30 O4I C4I C5I O5I 180.000 20.000 3
ABD var_31 C4I C5I C6I O6I -176.644 20.000 3
ABD var_32 C5I C6I O6I HO6I -179.979 20.000 1
ABD var_33 C4I C5I O5I C1I 60.000 20.000 1
ABD var_34 C5I O5I C1I N1J 60.000 20.000 1
ABD var_35 O5I C1I C2I C3I 60.000 20.000 3
ABD var_36 O5I C1I N1J C4J 110.708 20.000 3
ABD var_37 C1I N1J C4J C5J -109.539 20.000 3
ABD var_38 N1J C4J C3J C2J 180.000 20.000 3
ABD var_39 C4J C3J O3J HO3J -179.236 20.000 1
ABD var_40 C4J C3J C2J O2J 180.000 20.000 3
ABD var_41 C3J C2J O2J HO2J 179.582 20.000 1
ABD var_42 N1J C4J C5J O5J 180.000 20.000 3
ABD var_43 C4J C5J C6J H6J1 173.911 20.000 3
ABD var_44 C4J C5J O5J C1J 60.000 20.000 1
ABD var_45 C5J O5J C1J O4K 60.000 20.000 1
ABD var_46 O5J C1J C2J C3J 60.000 20.000 3
ABD var_47 O5J C1J O4K C4K 67.818 20.000 1
ABD var_48 C1J O4K C4K C5K -155.579 20.000 1
ABD var_49 O4K C4K C3K C2K 180.000 20.000 3
ABD var_50 C4K C3K O3K HO3K 179.986 20.000 1
ABD var_51 C4K C3K C2K O2K 180.000 20.000 3
ABD var_52 C3K C2K O2K HO2K -179.940 20.000 1
ABD var_53 O4K C4K C5K O5K 180.000 20.000 3
ABD var_54 C4K C5K C6K O6K -176.963 20.000 3
ABD var_55 C5K C6K O6K HO6K 179.975 20.000 1
ABD var_56 C4K C5K O5K C1K 60.000 20.000 1
ABD var_57 C5K O5K C1K O4L 60.000 20.000 1
ABD var_58 O5K C1K C2K C3K 60.000 20.000 3
ABD var_59 O5K C1K O4L C4L 76.127 20.000 1
ABD var_60 C1K O4L C4L C5L -157.443 20.000 1
ABD var_61 O4L C4L C3L C2L 180.000 20.000 3
ABD var_62 C4L C3L O3L HO3L -179.982 20.000 1
ABD var_63 C4L C3L C2L O2L 180.000 20.000 3
ABD var_64 C3L C2L O2L HO2L -179.989 20.000 1
ABD var_65 O4L C4L C5L O5L 180.000 20.000 3
ABD var_66 C4L C5L C6L O6L -176.520 20.000 3
ABD var_67 C5L C6L O6L HO6L -179.980 20.000 1
ABD var_68 C4L C5L O5L C1L 60.000 20.000 1
ABD var_69 C5L O5L C1L O1L 180.000 20.000 1
ABD var_70 O5L C1L C2L C3L 60.000 20.000 3
ABD var_71 O5L C1L O1L HO1L -59.647 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
ABD chir_01 C1L O1L C2L O5L negativ
ABD chir_02 C2L C1L O2L C3L positiv
ABD chir_03 C3L C2L O3L C4L negativ
ABD chir_04 C4L C3L C5L O4L negativ
ABD chir_05 C5L C4L O5L C6L positiv
ABD chir_06 C1K O4L C2K O5K positiv
ABD chir_07 C2K C1K O2K C3K positiv
ABD chir_08 C3K C2K O3K C4K negativ
ABD chir_09 C4K C3K C5K O4K negativ
ABD chir_10 C5K C4K O5K C6K positiv
ABD chir_11 C1J O4K C2J O5J positiv
ABD chir_12 C2J C1J O2J C3J positiv
ABD chir_13 C3J C2J O3J C4J negativ
ABD chir_14 C4J C3J C5J N1J negativ
ABD chir_15 C5J C4J O5J C6J positiv
ABD chir_16 C1I N1J C2I O5I positiv
ABD chir_17 C2I C1I O2I C3I positiv
ABD chir_18 C3I C2I O3I C4I negativ
ABD chir_19 C4I C3I C5I O4I negativ
ABD chir_20 C5I C4I O5I C6I positiv
ABD chir_21 C1H O4I C2H O5H positiv
ABD chir_22 C2H C1H O2H C3H positiv
ABD chir_23 C3H C2H O3H C4H negativ
ABD chir_24 C4H C3H C5H O4H negativ
ABD chir_25 C5H C4H O5H C6H positiv
ABD chir_26 C1G O4H C2G O5G positiv
ABD chir_27 C2G C1G O2G C3G positiv
ABD chir_28 C3G C2G O3G C4G negativ
ABD chir_29 C4G C3G O4G C5G positiv
ABD chir_30 C5G C4G O5G C6G 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
ABD plan-1 N1J 0.020
ABD plan-1 C4J 0.000
ABD plan-1 C1I 0.000
ABD plan-1 HN1J 0.000
# ------------------------------------------------------
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