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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
DGX DGX 'DIGOXIN ' non-polymer 119 55 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DGX
#
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
DGX O23 O O -0.500 0.000 0.000 0.000
DGX C23 C C 0.000 -0.379 1.156 -0.290
DGX O21 O O2 -0.500 0.144 2.220 0.111
DGX C21 C CH2 0.000 -0.523 3.430 -0.399
DGX H212 H H 0.000 0.109 4.051 -1.037
DGX H211 H H 0.000 -0.975 4.050 0.378
DGX C22 C C1 0.000 -1.514 1.477 -1.157
DGX H22 H H 0.000 -2.164 0.776 -1.654
DGX C20 C C 0.000 -1.585 2.804 -1.213
DGX C17 C CH1 0.000 -2.582 3.627 -1.976
DGX H17 H H 0.000 -2.111 4.580 -2.255
DGX C16 C CH2 0.000 -3.003 2.892 -3.265
DGX H161 H H 0.000 -2.348 2.038 -3.448
DGX H162 H H 0.000 -2.966 3.569 -4.121
DGX C15 C CH2 0.000 -4.444 2.401 -3.061
DGX H151 H H 0.000 -4.522 1.329 -3.255
DGX H152 H H 0.000 -5.135 2.938 -3.714
DGX C14 C CT 0.000 -4.797 2.686 -1.590
DGX O14 O OH1 0.000 -4.335 1.574 -0.808
DGX HO14 H H 0.000 -4.971 1.388 -0.103
DGX C8 C CH1 0.000 -6.313 2.879 -1.298
DGX H8 H H 0.000 -6.416 2.962 -0.207
DGX C7 C CH2 0.000 -7.140 1.650 -1.726
DGX H71 H H 0.000 -6.760 0.786 -1.176
DGX H72 H H 0.000 -6.981 1.497 -2.795
DGX C6 C CH2 0.000 -8.631 1.815 -1.450
DGX H62 H H 0.000 -8.766 1.824 -0.366
DGX H61 H H 0.000 -9.142 0.947 -1.872
DGX C13 C CT 0.000 -3.932 3.933 -1.245
DGX C18 C CH3 0.000 -3.736 4.124 0.276
DGX H183 H H 0.000 -4.681 4.159 0.757
DGX H182 H H 0.000 -3.174 3.315 0.670
DGX H181 H H 0.000 -3.217 5.031 0.460
DGX C12 C CH1 0.000 -4.567 5.212 -1.868
DGX H12 H H 0.000 -4.503 5.132 -2.962
DGX O12 O OH1 0.000 -3.835 6.369 -1.459
DGX HO12 H H 0.000 -3.105 6.101 -0.884
DGX C11 C CH2 0.000 -6.036 5.396 -1.485
DGX H111 H H 0.000 -6.406 6.297 -1.979
DGX H112 H H 0.000 -6.091 5.527 -0.402
DGX C9 C CH1 0.000 -6.898 4.190 -1.902
DGX H9 H H 0.000 -6.807 4.102 -2.993
DGX C10 C CT 0.000 -8.434 4.372 -1.590
DGX C1 C CH2 0.000 -9.047 5.610 -2.309
DGX H12A H H 0.000 -8.432 6.472 -2.042
DGX H11 H H 0.000 -10.054 5.746 -1.910
DGX C19 C CH3 0.000 -8.673 4.599 -0.073
DGX H193 H H 0.000 -9.715 4.622 0.127
DGX H192 H H 0.000 -8.230 3.811 0.482
DGX H191 H H 0.000 -8.241 5.521 0.224
DGX C5 C CH1 0.000 -9.218 3.100 -2.051
DGX H5 H H 0.000 -10.245 3.196 -1.672
DGX C4 C CH2 0.000 -9.308 2.978 -3.592
DGX H41 H H 0.000 -9.947 2.123 -3.820
DGX H42 H H 0.000 -8.301 2.790 -3.969
DGX C3 C CH1 0.000 -9.876 4.231 -4.254
DGX H3 H H 0.000 -9.801 4.121 -5.345
DGX C2 C CH2 0.000 -9.113 5.480 -3.830
DGX H22A H H 0.000 -9.620 6.351 -4.250
DGX H21 H H 0.000 -8.101 5.419 -4.236
DGX O3 O O2 0.000 -11.248 4.385 -3.898
DGX C1X C CH1 0.000 -12.102 3.710 -4.818
DGX H1X H H 0.000 -11.587 2.823 -5.213
DGX O5X O O2 0.000 -12.452 4.576 -5.897
DGX C5X C CH1 0.000 -13.301 3.947 -6.864
DGX H5X H H 0.000 -12.798 3.054 -7.260
DGX C6X C CH3 0.000 -13.514 4.948 -7.996
DGX H6X3 H H 0.000 -14.004 5.808 -7.620
DGX H6X2 H H 0.000 -12.576 5.227 -8.403
DGX H6X1 H H 0.000 -14.109 4.505 -8.753
DGX C4X C CH1 0.000 -14.622 3.531 -6.200
DGX H4X H H 0.000 -15.136 4.436 -5.847
DGX C3X C CH1 0.000 -14.363 2.619 -4.999
DGX H3X H H 0.000 -15.306 2.443 -4.462
DGX O3X O OH1 0.000 -13.836 1.372 -5.454
DGX HOX3 H H 0.000 -12.870 1.413 -5.456
DGX C2X C CH2 0.000 -13.357 3.274 -4.058
DGX H2X2 H H 0.000 -13.083 2.556 -3.283
DGX H2X1 H H 0.000 -13.825 4.146 -3.597
DGX O4X O O2 0.000 -15.473 2.856 -7.118
DGX C1Y C CH1 0.000 -16.850 3.067 -6.808
DGX H1Y H H 0.000 -16.946 3.195 -5.720
DGX O5Y O O2 0.000 -17.320 4.255 -7.447
DGX C5Y C CH1 0.000 -18.704 4.566 -7.225
DGX H5Y H H 0.000 -18.956 5.401 -7.894
DGX C6Y C CH3 0.000 -18.938 5.052 -5.798
DGX H6Y3 H H 0.000 -18.206 5.776 -5.547
DGX H6Y2 H H 0.000 -19.902 5.485 -5.725
DGX H6Y1 H H 0.000 -18.867 4.234 -5.129
DGX C4Y C CH1 0.000 -19.606 3.388 -7.619
DGX H4Y H H 0.000 -20.643 3.604 -7.323
DGX C3Y C CH1 0.000 -19.148 2.084 -6.964
DGX H3Y H H 0.000 -19.309 2.156 -5.879
DGX O3Y O OH1 0.000 -19.894 0.980 -7.466
DGX HOY3 H H 0.000 -19.898 1.009 -8.432
DGX C2Y C CH2 0.000 -17.666 1.847 -7.224
DGX H2Y2 H H 0.000 -17.519 1.657 -8.290
DGX H2Y1 H H 0.000 -17.340 0.977 -6.652
DGX O4Y O O2 0.000 -19.538 3.228 -9.040
DGX C1Z C CH1 0.000 -20.533 4.005 -9.702
DGX H1Z H H 0.000 -21.394 4.062 -9.021
DGX O5Z O O2 0.000 -20.107 5.349 -9.938
DGX C5Z C CH1 0.000 -19.074 5.464 -10.923
DGX H5Z H H 0.000 -18.193 4.896 -10.592
DGX C6Z C CH3 0.000 -18.709 6.941 -11.030
DGX H6Z3 H H 0.000 -18.084 7.210 -10.218
DGX H6Z2 H H 0.000 -18.197 7.113 -11.941
DGX H6Z1 H H 0.000 -19.591 7.526 -11.005
DGX C4Z C CH1 0.000 -19.562 4.903 -12.264
DGX H4Z H H 0.000 -20.422 5.502 -12.594
DGX O4Z O OH1 0.000 -18.546 4.999 -13.255
DGX HOZ4 H H 0.000 -17.766 4.509 -12.963
DGX C3Z C CH1 0.000 -20.016 3.449 -12.122
DGX H3Z H H 0.000 -20.482 3.120 -13.062
DGX O3Z O OH1 0.000 -18.885 2.626 -11.841
DGX HOZ3 H H 0.000 -19.173 1.834 -11.367
DGX C2Z C CH2 0.000 -21.032 3.331 -10.986
DGX H2Z2 H H 0.000 -21.210 2.270 -10.796
DGX H2Z1 H H 0.000 -21.963 3.802 -11.309
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
DGX O23 n/a C23 START
DGX C23 O23 C22 .
DGX O21 C23 C21 .
DGX C21 O21 H211 .
DGX H212 C21 . .
DGX H211 C21 . .
DGX C22 C23 C20 .
DGX H22 C22 . .
DGX C20 C22 C17 .
DGX C17 C20 C13 .
DGX H17 C17 . .
DGX C16 C17 C15 .
DGX H161 C16 . .
DGX H162 C16 . .
DGX C15 C16 C14 .
DGX H151 C15 . .
DGX H152 C15 . .
DGX C14 C15 C8 .
DGX O14 C14 HO14 .
DGX HO14 O14 . .
DGX C8 C14 C7 .
DGX H8 C8 . .
DGX C7 C8 C6 .
DGX H71 C7 . .
DGX H72 C7 . .
DGX C6 C7 H61 .
DGX H62 C6 . .
DGX H61 C6 . .
DGX C13 C17 C12 .
DGX C18 C13 H181 .
DGX H183 C18 . .
DGX H182 C18 . .
DGX H181 C18 . .
DGX C12 C13 C11 .
DGX H12 C12 . .
DGX O12 C12 HO12 .
DGX HO12 O12 . .
DGX C11 C12 C9 .
DGX H111 C11 . .
DGX H112 C11 . .
DGX C9 C11 C10 .
DGX H9 C9 . .
DGX C10 C9 C5 .
DGX C1 C10 H11 .
DGX H12A C1 . .
DGX H11 C1 . .
DGX C19 C10 H191 .
DGX H193 C19 . .
DGX H192 C19 . .
DGX H191 C19 . .
DGX C5 C10 C4 .
DGX H5 C5 . .
DGX C4 C5 C3 .
DGX H41 C4 . .
DGX H42 C4 . .
DGX C3 C4 O3 .
DGX H3 C3 . .
DGX C2 C3 H21 .
DGX H22A C2 . .
DGX H21 C2 . .
DGX O3 C3 C1X .
DGX C1X O3 O5X .
DGX H1X C1X . .
DGX O5X C1X C5X .
DGX C5X O5X C4X .
DGX H5X C5X . .
DGX C6X C5X H6X1 .
DGX H6X3 C6X . .
DGX H6X2 C6X . .
DGX H6X1 C6X . .
DGX C4X C5X O4X .
DGX H4X C4X . .
DGX C3X C4X C2X .
DGX H3X C3X . .
DGX O3X C3X HOX3 .
DGX HOX3 O3X . .
DGX C2X C3X H2X1 .
DGX H2X2 C2X . .
DGX H2X1 C2X . .
DGX O4X C4X C1Y .
DGX C1Y O4X O5Y .
DGX H1Y C1Y . .
DGX O5Y C1Y C5Y .
DGX C5Y O5Y C4Y .
DGX H5Y C5Y . .
DGX C6Y C5Y H6Y1 .
DGX H6Y3 C6Y . .
DGX H6Y2 C6Y . .
DGX H6Y1 C6Y . .
DGX C4Y C5Y O4Y .
DGX H4Y C4Y . .
DGX C3Y C4Y C2Y .
DGX H3Y C3Y . .
DGX O3Y C3Y HOY3 .
DGX HOY3 O3Y . .
DGX C2Y C3Y H2Y1 .
DGX H2Y2 C2Y . .
DGX H2Y1 C2Y . .
DGX O4Y C4Y C1Z .
DGX C1Z O4Y O5Z .
DGX H1Z C1Z . .
DGX O5Z C1Z C5Z .
DGX C5Z O5Z C4Z .
DGX H5Z C5Z . .
DGX C6Z C5Z H6Z1 .
DGX H6Z3 C6Z . .
DGX H6Z2 C6Z . .
DGX H6Z1 C6Z . .
DGX C4Z C5Z C3Z .
DGX H4Z C4Z . .
DGX O4Z C4Z HOZ4 .
DGX HOZ4 O4Z . .
DGX C3Z C4Z C2Z .
DGX H3Z C3Z . .
DGX O3Z C3Z HOZ3 .
DGX HOZ3 O3Z . .
DGX C2Z C3Z H2Z1 .
DGX H2Z2 C2Z . .
DGX H2Z1 C2Z . END
DGX C1 C2 . ADD
DGX C5 C6 . ADD
DGX C8 C9 . ADD
DGX C13 C14 . ADD
DGX C20 C21 . ADD
DGX C1X C2X . ADD
DGX C1Y C2Y . ADD
DGX C1Z C2Z . 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
DGX C1 C2 single 1.524 0.020
DGX C1 C10 single 1.524 0.020
DGX H11 C1 single 1.092 0.020
DGX H12A C1 single 1.092 0.020
DGX C2 C3 single 1.524 0.020
DGX H21 C2 single 1.092 0.020
DGX H22A C2 single 1.092 0.020
DGX O3 C3 single 1.426 0.020
DGX C3 C4 single 1.524 0.020
DGX H3 C3 single 1.099 0.020
DGX C1X O3 single 1.426 0.020
DGX C4 C5 single 1.524 0.020
DGX H41 C4 single 1.092 0.020
DGX H42 C4 single 1.092 0.020
DGX C5 C6 single 1.524 0.020
DGX C5 C10 single 1.524 0.020
DGX H5 C5 single 1.099 0.020
DGX C6 C7 single 1.524 0.020
DGX H61 C6 single 1.092 0.020
DGX H62 C6 single 1.092 0.020
DGX C7 C8 single 1.524 0.020
DGX H71 C7 single 1.092 0.020
DGX H72 C7 single 1.092 0.020
DGX C8 C9 single 1.524 0.020
DGX C8 C14 single 1.524 0.020
DGX H8 C8 single 1.099 0.020
DGX C10 C9 single 1.524 0.020
DGX C9 C11 single 1.524 0.020
DGX H9 C9 single 1.099 0.020
DGX C19 C10 single 1.524 0.020
DGX C11 C12 single 1.524 0.020
DGX H111 C11 single 1.092 0.020
DGX H112 C11 single 1.092 0.020
DGX O12 C12 single 1.432 0.020
DGX C12 C13 single 1.524 0.020
DGX H12 C12 single 1.099 0.020
DGX HO12 O12 single 0.967 0.020
DGX C13 C14 single 1.524 0.020
DGX C13 C17 single 1.524 0.020
DGX C18 C13 single 1.524 0.020
DGX O14 C14 single 1.432 0.020
DGX C14 C15 single 1.524 0.020
DGX HO14 O14 single 0.967 0.020
DGX C15 C16 single 1.524 0.020
DGX H151 C15 single 1.092 0.020
DGX H152 C15 single 1.092 0.020
DGX C16 C17 single 1.524 0.020
DGX H161 C16 single 1.092 0.020
DGX H162 C16 single 1.092 0.020
DGX C17 C20 single 1.500 0.020
DGX H17 C17 single 1.099 0.020
DGX H181 C18 single 1.059 0.020
DGX H182 C18 single 1.059 0.020
DGX H183 C18 single 1.059 0.020
DGX H191 C19 single 1.059 0.020
DGX H192 C19 single 1.059 0.020
DGX H193 C19 single 1.059 0.020
DGX C20 C21 single 1.510 0.020
DGX C20 C22 double 1.340 0.020
DGX C21 O21 single 1.426 0.020
DGX H211 C21 single 1.092 0.020
DGX H212 C21 single 1.092 0.020
DGX O21 C23 deloc 1.454 0.020
DGX C22 C23 single 1.475 0.020
DGX H22 C22 single 1.077 0.020
DGX C23 O23 deloc 1.220 0.020
DGX C1X C2X single 1.524 0.020
DGX O5X C1X single 1.426 0.020
DGX H1X C1X single 1.099 0.020
DGX C2X C3X single 1.524 0.020
DGX H2X1 C2X single 1.092 0.020
DGX H2X2 C2X single 1.092 0.020
DGX O3X C3X single 1.432 0.020
DGX C3X C4X single 1.524 0.020
DGX H3X C3X single 1.099 0.020
DGX HOX3 O3X single 0.967 0.020
DGX O4X C4X single 1.426 0.020
DGX C4X C5X single 1.524 0.020
DGX H4X C4X single 1.099 0.020
DGX C1Y O4X single 1.426 0.020
DGX C5X O5X single 1.426 0.020
DGX C6X C5X single 1.524 0.020
DGX H5X C5X single 1.099 0.020
DGX H6X1 C6X single 1.059 0.020
DGX H6X2 C6X single 1.059 0.020
DGX H6X3 C6X single 1.059 0.020
DGX C1Y C2Y single 1.524 0.020
DGX O5Y C1Y single 1.426 0.020
DGX H1Y C1Y single 1.099 0.020
DGX C2Y C3Y single 1.524 0.020
DGX H2Y1 C2Y single 1.092 0.020
DGX H2Y2 C2Y single 1.092 0.020
DGX O3Y C3Y single 1.432 0.020
DGX C3Y C4Y single 1.524 0.020
DGX H3Y C3Y single 1.099 0.020
DGX HOY3 O3Y single 0.967 0.020
DGX O4Y C4Y single 1.426 0.020
DGX C4Y C5Y single 1.524 0.020
DGX H4Y C4Y single 1.099 0.020
DGX C1Z O4Y single 1.426 0.020
DGX C5Y O5Y single 1.426 0.020
DGX C6Y C5Y single 1.524 0.020
DGX H5Y C5Y single 1.099 0.020
DGX H6Y1 C6Y single 1.059 0.020
DGX H6Y2 C6Y single 1.059 0.020
DGX H6Y3 C6Y single 1.059 0.020
DGX C1Z C2Z single 1.524 0.020
DGX O5Z C1Z single 1.426 0.020
DGX H1Z C1Z single 1.099 0.020
DGX C2Z C3Z single 1.524 0.020
DGX H2Z1 C2Z single 1.092 0.020
DGX H2Z2 C2Z single 1.092 0.020
DGX O3Z C3Z single 1.432 0.020
DGX C3Z C4Z single 1.524 0.020
DGX H3Z C3Z single 1.099 0.020
DGX HOZ3 O3Z single 0.967 0.020
DGX O4Z C4Z single 1.432 0.020
DGX C4Z C5Z single 1.524 0.020
DGX H4Z C4Z single 1.099 0.020
DGX HOZ4 O4Z single 0.967 0.020
DGX C5Z O5Z single 1.426 0.020
DGX C6Z C5Z single 1.524 0.020
DGX H5Z C5Z single 1.099 0.020
DGX H6Z1 C6Z single 1.059 0.020
DGX H6Z2 C6Z single 1.059 0.020
DGX H6Z3 C6Z single 1.059 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
DGX O23 C23 O21 119.000 3.000
DGX O23 C23 C22 120.500 3.000
DGX O21 C23 C22 120.000 3.000
DGX C23 O21 C21 120.000 3.000
DGX O21 C21 H212 109.470 3.000
DGX O21 C21 H211 109.470 3.000
DGX O21 C21 C20 109.470 3.000
DGX H212 C21 H211 107.900 3.000
DGX H212 C21 C20 109.470 3.000
DGX H211 C21 C20 109.470 3.000
DGX C23 C22 H22 120.000 3.000
DGX C23 C22 C20 120.000 3.000
DGX H22 C22 C20 120.000 3.000
DGX C22 C20 C17 120.000 3.000
DGX C22 C20 C21 120.000 3.000
DGX C17 C20 C21 120.000 3.000
DGX C20 C17 H17 108.810 3.000
DGX C20 C17 C16 109.470 3.000
DGX C20 C17 C13 109.470 3.000
DGX H17 C17 C16 108.340 3.000
DGX H17 C17 C13 108.340 3.000
DGX C16 C17 C13 111.000 3.000
DGX C17 C16 H161 109.470 3.000
DGX C17 C16 H162 109.470 3.000
DGX C17 C16 C15 111.000 3.000
DGX H161 C16 H162 107.900 3.000
DGX H161 C16 C15 109.470 3.000
DGX H162 C16 C15 109.470 3.000
DGX C16 C15 H151 109.470 3.000
DGX C16 C15 H152 109.470 3.000
DGX C16 C15 C14 111.000 3.000
DGX H151 C15 H152 107.900 3.000
DGX H151 C15 C14 109.470 3.000
DGX H152 C15 C14 109.470 3.000
DGX C15 C14 O14 109.470 3.000
DGX C15 C14 C8 111.000 3.000
DGX C15 C14 C13 111.000 3.000
DGX O14 C14 C8 109.470 3.000
DGX O14 C14 C13 109.470 3.000
DGX C8 C14 C13 111.000 3.000
DGX C14 O14 HO14 109.470 3.000
DGX C14 C8 H8 108.340 3.000
DGX C14 C8 C7 111.000 3.000
DGX C14 C8 C9 111.000 3.000
DGX H8 C8 C7 108.340 3.000
DGX H8 C8 C9 108.340 3.000
DGX C7 C8 C9 111.000 3.000
DGX C8 C7 H71 109.470 3.000
DGX C8 C7 H72 109.470 3.000
DGX C8 C7 C6 111.000 3.000
DGX H71 C7 H72 107.900 3.000
DGX H71 C7 C6 109.470 3.000
DGX H72 C7 C6 109.470 3.000
DGX C7 C6 H62 109.470 3.000
DGX C7 C6 H61 109.470 3.000
DGX C7 C6 C5 111.000 3.000
DGX H62 C6 H61 107.900 3.000
DGX H62 C6 C5 109.470 3.000
DGX H61 C6 C5 109.470 3.000
DGX C17 C13 C18 111.000 3.000
DGX C17 C13 C12 111.000 3.000
DGX C17 C13 C14 111.000 3.000
DGX C18 C13 C12 111.000 3.000
DGX C18 C13 C14 111.000 3.000
DGX C12 C13 C14 111.000 3.000
DGX C13 C18 H183 109.470 3.000
DGX C13 C18 H182 109.470 3.000
DGX C13 C18 H181 109.470 3.000
DGX H183 C18 H182 109.470 3.000
DGX H183 C18 H181 109.470 3.000
DGX H182 C18 H181 109.470 3.000
DGX C13 C12 H12 108.340 3.000
DGX C13 C12 O12 109.470 3.000
DGX C13 C12 C11 111.000 3.000
DGX H12 C12 O12 109.470 3.000
DGX H12 C12 C11 108.340 3.000
DGX O12 C12 C11 109.470 3.000
DGX C12 O12 HO12 109.470 3.000
DGX C12 C11 H111 109.470 3.000
DGX C12 C11 H112 109.470 3.000
DGX C12 C11 C9 111.000 3.000
DGX H111 C11 H112 107.900 3.000
DGX H111 C11 C9 109.470 3.000
DGX H112 C11 C9 109.470 3.000
DGX C11 C9 H9 108.340 3.000
DGX C11 C9 C10 111.000 3.000
DGX C11 C9 C8 111.000 3.000
DGX H9 C9 C10 108.340 3.000
DGX H9 C9 C8 108.340 3.000
DGX C10 C9 C8 111.000 3.000
DGX C9 C10 C1 111.000 3.000
DGX C9 C10 C19 111.000 3.000
DGX C9 C10 C5 111.000 3.000
DGX C1 C10 C19 111.000 3.000
DGX C1 C10 C5 111.000 3.000
DGX C19 C10 C5 111.000 3.000
DGX C10 C1 H12A 109.470 3.000
DGX C10 C1 H11 109.470 3.000
DGX C10 C1 C2 111.000 3.000
DGX H12A C1 H11 107.900 3.000
DGX H12A C1 C2 109.470 3.000
DGX H11 C1 C2 109.470 3.000
DGX C10 C19 H193 109.470 3.000
DGX C10 C19 H192 109.470 3.000
DGX C10 C19 H191 109.470 3.000
DGX H193 C19 H192 109.470 3.000
DGX H193 C19 H191 109.470 3.000
DGX H192 C19 H191 109.470 3.000
DGX C10 C5 H5 108.340 3.000
DGX C10 C5 C4 111.000 3.000
DGX C10 C5 C6 111.000 3.000
DGX H5 C5 C4 108.340 3.000
DGX H5 C5 C6 108.340 3.000
DGX C4 C5 C6 109.470 3.000
DGX C5 C4 H41 109.470 3.000
DGX C5 C4 H42 109.470 3.000
DGX C5 C4 C3 111.000 3.000
DGX H41 C4 H42 107.900 3.000
DGX H41 C4 C3 109.470 3.000
DGX H42 C4 C3 109.470 3.000
DGX C4 C3 H3 108.340 3.000
DGX C4 C3 C2 109.470 3.000
DGX C4 C3 O3 109.470 3.000
DGX H3 C3 C2 108.340 3.000
DGX H3 C3 O3 109.470 3.000
DGX C2 C3 O3 109.470 3.000
DGX C3 C2 H22A 109.470 3.000
DGX C3 C2 H21 109.470 3.000
DGX C3 C2 C1 111.000 3.000
DGX H22A C2 H21 107.900 3.000
DGX H22A C2 C1 109.470 3.000
DGX H21 C2 C1 109.470 3.000
DGX C3 O3 C1X 111.800 3.000
DGX O3 C1X H1X 109.470 3.000
DGX O3 C1X O5X 109.470 3.000
DGX O3 C1X C2X 109.470 3.000
DGX H1X C1X O5X 109.470 3.000
DGX H1X C1X C2X 108.340 3.000
DGX O5X C1X C2X 109.470 3.000
DGX C1X O5X C5X 111.800 3.000
DGX O5X C5X H5X 109.470 3.000
DGX O5X C5X C6X 109.470 3.000
DGX O5X C5X C4X 109.470 3.000
DGX H5X C5X C6X 108.340 3.000
DGX H5X C5X C4X 108.340 3.000
DGX C6X C5X C4X 111.000 3.000
DGX C5X C6X H6X3 109.470 3.000
DGX C5X C6X H6X2 109.470 3.000
DGX C5X C6X H6X1 109.470 3.000
DGX H6X3 C6X H6X2 109.470 3.000
DGX H6X3 C6X H6X1 109.470 3.000
DGX H6X2 C6X H6X1 109.470 3.000
DGX C5X C4X H4X 108.340 3.000
DGX C5X C4X C3X 111.000 3.000
DGX C5X C4X O4X 109.470 3.000
DGX H4X C4X C3X 108.340 3.000
DGX H4X C4X O4X 109.470 3.000
DGX C3X C4X O4X 109.470 3.000
DGX C4X C3X H3X 108.340 3.000
DGX C4X C3X O3X 109.470 3.000
DGX C4X C3X C2X 111.000 3.000
DGX H3X C3X O3X 109.470 3.000
DGX H3X C3X C2X 108.340 3.000
DGX O3X C3X C2X 109.470 3.000
DGX C3X O3X HOX3 109.470 3.000
DGX C3X C2X H2X2 109.470 3.000
DGX C3X C2X H2X1 109.470 3.000
DGX C3X C2X C1X 111.000 3.000
DGX H2X2 C2X H2X1 107.900 3.000
DGX H2X2 C2X C1X 109.470 3.000
DGX H2X1 C2X C1X 109.470 3.000
DGX C4X O4X C1Y 111.800 3.000
DGX O4X C1Y H1Y 109.470 3.000
DGX O4X C1Y O5Y 109.470 3.000
DGX O4X C1Y C2Y 109.470 3.000
DGX H1Y C1Y O5Y 109.470 3.000
DGX H1Y C1Y C2Y 108.340 3.000
DGX O5Y C1Y C2Y 109.470 3.000
DGX C1Y O5Y C5Y 111.800 3.000
DGX O5Y C5Y H5Y 109.470 3.000
DGX O5Y C5Y C6Y 109.470 3.000
DGX O5Y C5Y C4Y 109.470 3.000
DGX H5Y C5Y C6Y 108.340 3.000
DGX H5Y C5Y C4Y 108.340 3.000
DGX C6Y C5Y C4Y 111.000 3.000
DGX C5Y C6Y H6Y3 109.470 3.000
DGX C5Y C6Y H6Y2 109.470 3.000
DGX C5Y C6Y H6Y1 109.470 3.000
DGX H6Y3 C6Y H6Y2 109.470 3.000
DGX H6Y3 C6Y H6Y1 109.470 3.000
DGX H6Y2 C6Y H6Y1 109.470 3.000
DGX C5Y C4Y H4Y 108.340 3.000
DGX C5Y C4Y C3Y 111.000 3.000
DGX C5Y C4Y O4Y 109.470 3.000
DGX H4Y C4Y C3Y 108.340 3.000
DGX H4Y C4Y O4Y 109.470 3.000
DGX C3Y C4Y O4Y 109.470 3.000
DGX C4Y C3Y H3Y 108.340 3.000
DGX C4Y C3Y O3Y 109.470 3.000
DGX C4Y C3Y C2Y 111.000 3.000
DGX H3Y C3Y O3Y 109.470 3.000
DGX H3Y C3Y C2Y 108.340 3.000
DGX O3Y C3Y C2Y 109.470 3.000
DGX C3Y O3Y HOY3 109.470 3.000
DGX C3Y C2Y H2Y2 109.470 3.000
DGX C3Y C2Y H2Y1 109.470 3.000
DGX C3Y C2Y C1Y 111.000 3.000
DGX H2Y2 C2Y H2Y1 107.900 3.000
DGX H2Y2 C2Y C1Y 109.470 3.000
DGX H2Y1 C2Y C1Y 109.470 3.000
DGX C4Y O4Y C1Z 111.800 3.000
DGX O4Y C1Z H1Z 109.470 3.000
DGX O4Y C1Z O5Z 109.470 3.000
DGX O4Y C1Z C2Z 109.470 3.000
DGX H1Z C1Z O5Z 109.470 3.000
DGX H1Z C1Z C2Z 108.340 3.000
DGX O5Z C1Z C2Z 109.470 3.000
DGX C1Z O5Z C5Z 111.800 3.000
DGX O5Z C5Z H5Z 109.470 3.000
DGX O5Z C5Z C6Z 109.470 3.000
DGX O5Z C5Z C4Z 109.470 3.000
DGX H5Z C5Z C6Z 108.340 3.000
DGX H5Z C5Z C4Z 108.340 3.000
DGX C6Z C5Z C4Z 111.000 3.000
DGX C5Z C6Z H6Z3 109.470 3.000
DGX C5Z C6Z H6Z2 109.470 3.000
DGX C5Z C6Z H6Z1 109.470 3.000
DGX H6Z3 C6Z H6Z2 109.470 3.000
DGX H6Z3 C6Z H6Z1 109.470 3.000
DGX H6Z2 C6Z H6Z1 109.470 3.000
DGX C5Z C4Z H4Z 108.340 3.000
DGX C5Z C4Z O4Z 109.470 3.000
DGX C5Z C4Z C3Z 111.000 3.000
DGX H4Z C4Z O4Z 109.470 3.000
DGX H4Z C4Z C3Z 108.340 3.000
DGX O4Z C4Z C3Z 109.470 3.000
DGX C4Z O4Z HOZ4 109.470 3.000
DGX C4Z C3Z H3Z 108.340 3.000
DGX C4Z C3Z O3Z 109.470 3.000
DGX C4Z C3Z C2Z 111.000 3.000
DGX H3Z C3Z O3Z 109.470 3.000
DGX H3Z C3Z C2Z 108.340 3.000
DGX O3Z C3Z C2Z 109.470 3.000
DGX C3Z O3Z HOZ3 109.470 3.000
DGX C3Z C2Z H2Z2 109.470 3.000
DGX C3Z C2Z H2Z1 109.470 3.000
DGX C3Z C2Z C1Z 111.000 3.000
DGX H2Z2 C2Z H2Z1 107.900 3.000
DGX H2Z2 C2Z C1Z 109.470 3.000
DGX H2Z1 C2Z C1Z 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
DGX var_1 O23 C23 O21 C21 180.000 20.000 1
DGX var_2 C23 O21 C21 C20 0.000 20.000 1
DGX var_3 O23 C23 C22 C20 180.000 20.000 1
DGX var_4 C23 C22 C20 C17 180.000 20.000 1
DGX var_5 C22 C20 C21 O21 0.000 20.000 3
DGX var_6 C22 C20 C17 C13 86.365 20.000 3
DGX var_7 C20 C17 C16 C15 120.000 20.000 3
DGX var_8 C17 C16 C15 C14 0.000 20.000 3
DGX var_9 C16 C15 C14 C8 150.000 20.000 1
DGX var_10 C15 C14 O14 HO14 -142.277 20.000 1
DGX var_11 C15 C14 C8 C7 60.000 20.000 1
DGX var_12 C14 C8 C9 C11 -60.000 20.000 3
DGX var_13 C14 C8 C7 C6 180.000 20.000 3
DGX var_14 C8 C7 C6 C5 60.000 20.000 3
DGX var_15 C20 C17 C13 C12 150.000 20.000 1
DGX var_16 C17 C13 C14 C15 -30.000 20.000 1
DGX var_17 C17 C13 C18 H181 69.839 20.000 1
DGX var_18 C17 C13 C12 C11 180.000 20.000 1
DGX var_19 C13 C12 O12 HO12 -0.079 20.000 1
DGX var_20 C13 C12 C11 C9 -60.000 20.000 3
DGX var_21 C12 C11 C9 C10 180.000 20.000 3
DGX var_22 C11 C9 C10 C5 180.000 20.000 1
DGX var_23 C9 C10 C1 C2 60.000 20.000 1
DGX var_24 C10 C1 C2 C3 60.000 20.000 3
DGX var_25 C9 C10 C19 H191 65.560 20.000 1
DGX var_26 C9 C10 C5 C4 -60.000 20.000 1
DGX var_27 C10 C5 C6 C7 -60.000 20.000 3
DGX var_28 C10 C5 C4 C3 -60.000 20.000 3
DGX var_29 C5 C4 C3 O3 -60.000 20.000 3
DGX var_30 C4 C3 C2 C1 -60.000 20.000 3
DGX var_31 C4 C3 O3 C1X -89.404 20.000 1
DGX var_32 C3 O3 C1X O5X -89.119 20.000 1
DGX var_33 O3 C1X C2X C3X 180.000 20.000 3
DGX var_34 O3 C1X O5X C5X 180.000 20.000 1
DGX var_35 C1X O5X C5X C4X 60.000 20.000 1
DGX var_36 O5X C5X C6X H6X1 177.831 20.000 3
DGX var_37 O5X C5X C4X O4X 180.000 20.000 3
DGX var_38 C5X C4X C3X C2X 60.000 20.000 3
DGX var_39 C4X C3X O3X HOX3 92.052 20.000 1
DGX var_40 C4X C3X C2X C1X -60.000 20.000 3
DGX var_41 C5X C4X O4X C1Y -149.977 20.000 1
DGX var_42 C4X O4X C1Y O5Y 87.704 20.000 1
DGX var_43 O4X C1Y C2Y C3Y 180.000 20.000 3
DGX var_44 O4X C1Y O5Y C5Y 180.000 20.000 1
DGX var_45 C1Y O5Y C5Y C4Y -60.000 20.000 1
DGX var_46 O5Y C5Y C6Y H6Y1 -73.179 20.000 3
DGX var_47 O5Y C5Y C4Y O4Y -60.000 20.000 3
DGX var_48 C5Y C4Y C3Y C2Y -60.000 20.000 3
DGX var_49 C4Y C3Y O3Y HOY3 49.671 20.000 1
DGX var_50 C4Y C3Y C2Y C1Y 60.000 20.000 3
DGX var_51 C5Y C4Y O4Y C1Z -89.784 20.000 1
DGX var_52 C4Y O4Y C1Z O5Z 85.547 20.000 1
DGX var_53 O4Y C1Z C2Z C3Z -90.000 20.000 3
DGX var_54 O4Y C1Z O5Z C5Z 60.000 20.000 1
DGX var_55 C1Z O5Z C5Z C4Z 60.000 20.000 1
DGX var_56 O5Z C5Z C6Z H6Z1 -41.582 20.000 3
DGX var_57 O5Z C5Z C4Z C3Z -60.000 20.000 3
DGX var_58 C5Z C4Z O4Z HOZ4 58.927 20.000 1
DGX var_59 C5Z C4Z C3Z C2Z 60.000 20.000 3
DGX var_60 C4Z C3Z O3Z HOZ3 154.320 20.000 1
DGX var_61 C4Z C3Z C2Z C1Z -60.000 20.000 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
DGX chir_01 C3 C2 O3 C4 positiv
DGX chir_02 C5 C4 C6 C10 negativ
DGX chir_03 C8 C7 C9 C14 positiv
DGX chir_04 C9 C8 C10 C11 negativ
DGX chir_05 C10 C1 C5 C9 negativ
DGX chir_06 C12 C11 O12 C13 negativ
DGX chir_07 C13 C12 C14 C17 negativ
DGX chir_08 C14 C8 C13 O14 negativ
DGX chir_09 C17 C13 C16 C20 positiv
DGX chir_10 C1X O3 C2X O5X negativ
DGX chir_11 C3X C2X O3X C4X positiv
DGX chir_12 C4X C3X O4X C5X positiv
DGX chir_13 C5X C4X O5X C6X positiv
DGX chir_14 C1Y O4X C2Y O5Y positiv
DGX chir_15 C3Y C2Y O3Y C4Y positiv
DGX chir_16 C4Y C3Y O4Y C5Y positiv
DGX chir_17 C5Y C4Y O5Y C6Y positiv
DGX chir_18 C1Z O4Y C2Z O5Z positiv
DGX chir_19 C3Z C2Z O3Z C4Z positiv
DGX chir_20 C4Z C3Z O4Z C5Z positiv
DGX chir_21 C5Z C4Z O5Z C6Z 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
DGX plan-1 C20 0.020
DGX plan-1 C17 0.020
DGX plan-1 C21 0.020
DGX plan-1 C22 0.020
DGX plan-1 H22 0.020
DGX plan-2 C22 0.020
DGX plan-2 C20 0.020
DGX plan-2 C23 0.020
DGX plan-2 H22 0.020
DGX plan-3 C23 0.020
DGX plan-3 O21 0.020
DGX plan-3 C22 0.020
DGX plan-3 O23 0.020
DGX plan-3 H22 0.020
# ------------------------------------------------------
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