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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
AUA AUA '. ' non-polymer 108 47 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AUA
#
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
AUA O76 O O 0.000 0.000 0.000 0.000
AUA C75 C C 0.000 -0.208 -0.313 1.154
AUA N77 N NH1 0.000 0.713 -0.044 2.100
AUA H77 H H 0.000 0.540 -0.304 3.060
AUA C79 C CH2 0.000 1.964 0.624 1.737
AUA H791 H H 0.000 1.741 1.600 1.300
AUA H792 H H 0.000 2.503 0.016 1.007
AUA C82 C CH2 0.000 2.827 0.808 2.987
AUA H821 H H 0.000 3.048 -0.168 3.422
AUA H822 H H 0.000 2.286 1.416 3.715
AUA C85 C CH2 0.000 4.134 1.508 2.607
AUA H851 H H 0.000 3.910 2.483 2.170
AUA H852 H H 0.000 4.673 0.899 1.877
AUA C88 C CH3 0.000 4.997 1.692 3.857
AUA H883 H H 0.000 5.215 0.745 4.282
AUA H882 H H 0.000 5.903 2.176 3.597
AUA H881 H H 0.000 4.475 2.282 4.566
AUA C63 C CH1 0.000 -1.495 -1.001 1.528
AUA H63 H H 0.000 -2.038 -0.388 2.261
AUA C65 C CH1 0.000 -1.183 -2.369 2.138
AUA H65 H H 0.000 -0.564 -2.237 3.037
AUA C71 C CH3 0.000 -0.427 -3.222 1.117
AUA H713 H H 0.000 -0.211 -4.170 1.538
AUA H712 H H 0.000 -1.023 -3.350 0.251
AUA H711 H H 0.000 0.479 -2.739 0.854
AUA C67 C CH3 0.000 -2.490 -3.068 2.518
AUA H673 H H 0.000 -3.016 -2.478 3.223
AUA H672 H H 0.000 -3.087 -3.197 1.652
AUA H671 H H 0.000 -2.275 -4.015 2.941
AUA N61 N NH1 0.000 -2.320 -1.177 0.331
AUA H61 H H 0.000 -1.886 -1.216 -0.581
AUA C59 C C 0.000 -3.658 -1.287 0.445
AUA O60 O O 0.000 -4.180 -1.241 1.539
AUA C49 C CH1 0.000 -4.508 -1.469 -0.786
AUA H49 H H 0.000 -4.210 -2.382 -1.320
AUA C51 C CH2 0.000 -4.371 -0.242 -1.712
AUA H511 H H 0.000 -4.434 -0.519 -2.767
AUA H512 H H 0.000 -3.440 0.300 -1.535
AUA C54 C C 0.000 -5.556 0.644 -1.345
AUA O58 O O 0.000 -5.594 1.848 -1.262
AUA C55 C CH2 0.000 -6.681 -0.357 -1.109
AUA H551 H H 0.000 -7.126 -0.699 -2.046
AUA H552 H H 0.000 -7.463 0.053 -0.466
AUA C47 C CH1 0.000 -5.997 -1.544 -0.398
AUA H47 H H 0.000 -6.109 -1.448 0.691
AUA C43 C CH1 0.000 -6.603 -2.866 -0.876
AUA H43 H H 0.000 -6.041 -3.704 -0.443
AUA O45 O OH1 0.000 -6.535 -2.932 -2.301
AUA H45 H H 0.000 -7.030 -2.194 -2.682
AUA C41 C CH1 0.000 -8.064 -2.947 -0.430
AUA H41 H H 0.000 -8.119 -2.862 0.664
AUA C92 C CH2 0.000 -8.657 -4.287 -0.868
AUA H921 H H 0.000 -8.519 -4.411 -1.944
AUA H922 H H 0.000 -9.724 -4.306 -0.634
AUA C95 C CH1 0.000 -7.951 -5.424 -0.126
AUA H95 H H 0.000 -6.866 -5.342 -0.279
AUA C98 C CH3 0.000 -8.443 -6.768 -0.666
AUA H983 H H 0.000 -7.955 -7.556 -0.152
AUA H982 H H 0.000 -9.489 -6.847 -0.519
AUA H981 H H 0.000 -8.227 -6.835 -1.700
AUA C97 C CH3 0.000 -8.264 -5.329 1.369
AUA H973 H H 0.000 -7.993 -4.370 1.728
AUA H972 H H 0.000 -9.301 -5.483 1.524
AUA H971 H H 0.000 -7.716 -6.069 1.893
AUA N39 N NH1 0.000 -8.823 -1.853 -1.044
AUA H39 H H 0.000 -8.786 -1.711 -2.043
AUA C37 C C 0.000 -9.570 -1.038 -0.274
AUA O38 O O 0.000 -9.541 -1.147 0.933
AUA C8 C CH1 0.000 -10.443 0.012 -0.915
AUA H8 H H 0.000 -11.175 -0.474 -1.575
AUA C5 C CH2 0.000 -9.574 0.968 -1.733
AUA H51 H H 0.000 -8.980 0.397 -2.450
AUA H52 H H 0.000 -8.907 1.515 -1.063
AUA C2 C CH2 0.000 -10.470 1.956 -2.482
AUA H21 H H 0.000 -11.064 2.525 -1.763
AUA H22 H H 0.000 -11.137 1.407 -3.150
AUA S1 S S2 0.000 -9.440 3.092 -3.452
AUA C99 C CH3 0.000 -10.729 4.117 -4.211
AUA H993 H H 0.000 -11.303 4.598 -3.457
AUA H992 H H 0.000 -10.287 4.858 -4.831
AUA H991 H H 0.000 -11.374 3.514 -4.802
AUA N10 N NH1 0.000 -11.149 0.762 0.128
AUA H10 H H 0.000 -10.760 0.822 1.058
AUA C12 C C 0.000 -12.316 1.374 -0.156
AUA O13 O O 0.000 -12.782 1.303 -1.274
AUA C14 C CH1 0.000 -13.042 2.146 0.916
AUA H14 H H 0.000 -12.314 2.704 1.522
AUA C24 C CH2 0.000 -13.812 1.175 1.811
AUA H241 H H 0.000 -13.121 0.441 2.230
AUA H242 H H 0.000 -14.572 0.660 1.219
AUA C27 C CH1 0.000 -14.486 1.950 2.945
AUA H27 H H 0.000 -15.094 2.762 2.523
AUA C33 C CH3 0.000 -13.416 2.540 3.865
AUA H333 H H 0.000 -13.881 3.078 4.651
AUA H332 H H 0.000 -12.829 1.758 4.273
AUA H331 H H 0.000 -12.794 3.194 3.311
AUA C29 C CH3 0.000 -15.383 1.006 3.746
AUA H293 H H 0.000 -15.915 1.558 4.477
AUA H292 H H 0.000 -16.071 0.532 3.094
AUA H291 H H 0.000 -14.788 0.271 4.224
AUA N16 N NH1 0.000 -13.979 3.084 0.292
AUA H16 H H 0.000 -13.885 4.076 0.456
AUA C18 C C 0.000 -14.966 2.623 -0.502
AUA O19 O O 0.000 -15.077 1.432 -0.700
AUA C20 C CH3 0.000 -15.930 3.588 -1.143
AUA H203 H H 0.000 -15.873 3.498 -2.197
AUA H202 H H 0.000 -16.916 3.368 -0.824
AUA H201 H H 0.000 -15.681 4.578 -0.860
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
AUA O76 n/a C75 START
AUA C75 O76 C63 .
AUA N77 C75 C79 .
AUA H77 N77 . .
AUA C79 N77 C82 .
AUA H791 C79 . .
AUA H792 C79 . .
AUA C82 C79 C85 .
AUA H821 C82 . .
AUA H822 C82 . .
AUA C85 C82 C88 .
AUA H851 C85 . .
AUA H852 C85 . .
AUA C88 C85 H881 .
AUA H883 C88 . .
AUA H882 C88 . .
AUA H881 C88 . .
AUA C63 C75 N61 .
AUA H63 C63 . .
AUA C65 C63 C67 .
AUA H65 C65 . .
AUA C71 C65 H711 .
AUA H713 C71 . .
AUA H712 C71 . .
AUA H711 C71 . .
AUA C67 C65 H671 .
AUA H673 C67 . .
AUA H672 C67 . .
AUA H671 C67 . .
AUA N61 C63 C59 .
AUA H61 N61 . .
AUA C59 N61 C49 .
AUA O60 C59 . .
AUA C49 C59 C51 .
AUA H49 C49 . .
AUA C51 C49 C54 .
AUA H511 C51 . .
AUA H512 C51 . .
AUA C54 C51 C55 .
AUA O58 C54 . .
AUA C55 C54 C47 .
AUA H551 C55 . .
AUA H552 C55 . .
AUA C47 C55 C43 .
AUA H47 C47 . .
AUA C43 C47 C41 .
AUA H43 C43 . .
AUA O45 C43 H45 .
AUA H45 O45 . .
AUA C41 C43 N39 .
AUA H41 C41 . .
AUA C92 C41 C95 .
AUA H921 C92 . .
AUA H922 C92 . .
AUA C95 C92 C97 .
AUA H95 C95 . .
AUA C98 C95 H981 .
AUA H983 C98 . .
AUA H982 C98 . .
AUA H981 C98 . .
AUA C97 C95 H971 .
AUA H973 C97 . .
AUA H972 C97 . .
AUA H971 C97 . .
AUA N39 C41 C37 .
AUA H39 N39 . .
AUA C37 N39 C8 .
AUA O38 C37 . .
AUA C8 C37 N10 .
AUA H8 C8 . .
AUA C5 C8 C2 .
AUA H51 C5 . .
AUA H52 C5 . .
AUA C2 C5 S1 .
AUA H21 C2 . .
AUA H22 C2 . .
AUA S1 C2 C99 .
AUA C99 S1 H991 .
AUA H993 C99 . .
AUA H992 C99 . .
AUA H991 C99 . .
AUA N10 C8 C12 .
AUA H10 N10 . .
AUA C12 N10 C14 .
AUA O13 C12 . .
AUA C14 C12 N16 .
AUA H14 C14 . .
AUA C24 C14 C27 .
AUA H241 C24 . .
AUA H242 C24 . .
AUA C27 C24 C29 .
AUA H27 C27 . .
AUA C33 C27 H331 .
AUA H333 C33 . .
AUA H332 C33 . .
AUA H331 C33 . .
AUA C29 C27 H291 .
AUA H293 C29 . .
AUA H292 C29 . .
AUA H291 C29 . .
AUA N16 C14 C18 .
AUA H16 N16 . .
AUA C18 N16 C20 .
AUA O19 C18 . .
AUA C20 C18 H201 .
AUA H203 C20 . .
AUA H202 C20 . .
AUA H201 C20 . END
AUA C47 C49 . 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
AUA S1 C2 single 1.762 0.020
AUA C99 S1 single 1.762 0.020
AUA C2 C5 single 1.524 0.020
AUA H21 C2 single 1.092 0.020
AUA H22 C2 single 1.092 0.020
AUA C5 C8 single 1.524 0.020
AUA H51 C5 single 1.092 0.020
AUA H52 C5 single 1.092 0.020
AUA N10 C8 single 1.450 0.020
AUA C8 C37 single 1.500 0.020
AUA H8 C8 single 1.099 0.020
AUA C12 N10 single 1.330 0.020
AUA H10 N10 single 1.010 0.020
AUA O13 C12 double 1.220 0.020
AUA C14 C12 single 1.500 0.020
AUA N16 C14 single 1.450 0.020
AUA C24 C14 single 1.524 0.020
AUA H14 C14 single 1.099 0.020
AUA C18 N16 single 1.330 0.020
AUA H16 N16 single 1.010 0.020
AUA O19 C18 double 1.220 0.020
AUA C20 C18 single 1.500 0.020
AUA H201 C20 single 1.059 0.020
AUA H202 C20 single 1.059 0.020
AUA H203 C20 single 1.059 0.020
AUA C27 C24 single 1.524 0.020
AUA H241 C24 single 1.092 0.020
AUA H242 C24 single 1.092 0.020
AUA C29 C27 single 1.524 0.020
AUA C33 C27 single 1.524 0.020
AUA H27 C27 single 1.099 0.020
AUA H291 C29 single 1.059 0.020
AUA H292 C29 single 1.059 0.020
AUA H293 C29 single 1.059 0.020
AUA H331 C33 single 1.059 0.020
AUA H332 C33 single 1.059 0.020
AUA H333 C33 single 1.059 0.020
AUA O38 C37 double 1.220 0.020
AUA C37 N39 single 1.330 0.020
AUA N39 C41 single 1.450 0.020
AUA H39 N39 single 1.010 0.020
AUA C41 C43 single 1.524 0.020
AUA C92 C41 single 1.524 0.020
AUA H41 C41 single 1.099 0.020
AUA O45 C43 single 1.432 0.020
AUA C43 C47 single 1.524 0.020
AUA H43 C43 single 1.099 0.020
AUA H45 O45 single 0.967 0.020
AUA C47 C49 single 1.524 0.020
AUA C47 C55 single 1.524 0.020
AUA H47 C47 single 1.099 0.020
AUA C51 C49 single 1.524 0.020
AUA C49 C59 single 1.500 0.020
AUA H49 C49 single 1.099 0.020
AUA C54 C51 single 1.510 0.020
AUA H511 C51 single 1.092 0.020
AUA H512 C51 single 1.092 0.020
AUA C55 C54 single 1.510 0.020
AUA O58 C54 double 1.220 0.020
AUA H551 C55 single 1.092 0.020
AUA H552 C55 single 1.092 0.020
AUA O60 C59 double 1.220 0.020
AUA C59 N61 single 1.330 0.020
AUA N61 C63 single 1.450 0.020
AUA H61 N61 single 1.010 0.020
AUA C65 C63 single 1.524 0.020
AUA C63 C75 single 1.500 0.020
AUA H63 C63 single 1.099 0.020
AUA C67 C65 single 1.524 0.020
AUA C71 C65 single 1.524 0.020
AUA H65 C65 single 1.099 0.020
AUA H671 C67 single 1.059 0.020
AUA H672 C67 single 1.059 0.020
AUA H673 C67 single 1.059 0.020
AUA H711 C71 single 1.059 0.020
AUA H712 C71 single 1.059 0.020
AUA H713 C71 single 1.059 0.020
AUA C75 O76 double 1.220 0.020
AUA N77 C75 single 1.330 0.020
AUA C79 N77 single 1.450 0.020
AUA H77 N77 single 1.010 0.020
AUA C82 C79 single 1.524 0.020
AUA H791 C79 single 1.092 0.020
AUA H792 C79 single 1.092 0.020
AUA C85 C82 single 1.524 0.020
AUA H821 C82 single 1.092 0.020
AUA H822 C82 single 1.092 0.020
AUA C88 C85 single 1.513 0.020
AUA H851 C85 single 1.092 0.020
AUA H852 C85 single 1.092 0.020
AUA H881 C88 single 1.059 0.020
AUA H882 C88 single 1.059 0.020
AUA H883 C88 single 1.059 0.020
AUA C95 C92 single 1.524 0.020
AUA H921 C92 single 1.092 0.020
AUA H922 C92 single 1.092 0.020
AUA C97 C95 single 1.524 0.020
AUA C98 C95 single 1.524 0.020
AUA H95 C95 single 1.099 0.020
AUA H971 C97 single 1.059 0.020
AUA H972 C97 single 1.059 0.020
AUA H973 C97 single 1.059 0.020
AUA H981 C98 single 1.059 0.020
AUA H982 C98 single 1.059 0.020
AUA H983 C98 single 1.059 0.020
AUA H991 C99 single 1.059 0.020
AUA H992 C99 single 1.059 0.020
AUA H993 C99 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
AUA O76 C75 N77 123.000 3.000
AUA O76 C75 C63 120.500 3.000
AUA N77 C75 C63 116.500 3.000
AUA C75 N77 H77 120.000 3.000
AUA C75 N77 C79 121.500 3.000
AUA H77 N77 C79 118.500 3.000
AUA N77 C79 H791 109.470 3.000
AUA N77 C79 H792 109.470 3.000
AUA N77 C79 C82 112.000 3.000
AUA H791 C79 H792 107.900 3.000
AUA H791 C79 C82 109.470 3.000
AUA H792 C79 C82 109.470 3.000
AUA C79 C82 H821 109.470 3.000
AUA C79 C82 H822 109.470 3.000
AUA C79 C82 C85 111.000 3.000
AUA H821 C82 H822 107.900 3.000
AUA H821 C82 C85 109.470 3.000
AUA H822 C82 C85 109.470 3.000
AUA C82 C85 H851 109.470 3.000
AUA C82 C85 H852 109.470 3.000
AUA C82 C85 C88 111.000 3.000
AUA H851 C85 H852 107.900 3.000
AUA H851 C85 C88 109.470 3.000
AUA H852 C85 C88 109.470 3.000
AUA C85 C88 H883 109.470 3.000
AUA C85 C88 H882 109.470 3.000
AUA C85 C88 H881 109.470 3.000
AUA H883 C88 H882 109.470 3.000
AUA H883 C88 H881 109.470 3.000
AUA H882 C88 H881 109.470 3.000
AUA C75 C63 H63 108.810 3.000
AUA C75 C63 C65 109.470 3.000
AUA C75 C63 N61 111.600 3.000
AUA H63 C63 C65 108.340 3.000
AUA H63 C63 N61 108.550 3.000
AUA C65 C63 N61 110.000 3.000
AUA C63 C65 H65 108.340 3.000
AUA C63 C65 C71 111.000 3.000
AUA C63 C65 C67 111.000 3.000
AUA H65 C65 C71 108.340 3.000
AUA H65 C65 C67 108.340 3.000
AUA C71 C65 C67 111.000 3.000
AUA C65 C71 H713 109.470 3.000
AUA C65 C71 H712 109.470 3.000
AUA C65 C71 H711 109.470 3.000
AUA H713 C71 H712 109.470 3.000
AUA H713 C71 H711 109.470 3.000
AUA H712 C71 H711 109.470 3.000
AUA C65 C67 H673 109.470 3.000
AUA C65 C67 H672 109.470 3.000
AUA C65 C67 H671 109.470 3.000
AUA H673 C67 H672 109.470 3.000
AUA H673 C67 H671 109.470 3.000
AUA H672 C67 H671 109.470 3.000
AUA C63 N61 H61 118.500 3.000
AUA C63 N61 C59 121.500 3.000
AUA H61 N61 C59 120.000 3.000
AUA N61 C59 O60 123.000 3.000
AUA N61 C59 C49 116.500 3.000
AUA O60 C59 C49 120.500 3.000
AUA C59 C49 H49 108.810 3.000
AUA C59 C49 C51 109.470 3.000
AUA C59 C49 C47 109.470 3.000
AUA H49 C49 C51 108.340 3.000
AUA H49 C49 C47 108.340 3.000
AUA C51 C49 C47 111.000 3.000
AUA C49 C51 H511 109.470 3.000
AUA C49 C51 H512 109.470 3.000
AUA C49 C51 C54 109.470 3.000
AUA H511 C51 H512 107.900 3.000
AUA H511 C51 C54 109.470 3.000
AUA H512 C51 C54 109.470 3.000
AUA C51 C54 O58 120.500 3.000
AUA C51 C54 C55 120.000 3.000
AUA O58 C54 C55 120.500 3.000
AUA C54 C55 H551 109.470 3.000
AUA C54 C55 H552 109.470 3.000
AUA C54 C55 C47 109.470 3.000
AUA H551 C55 H552 107.900 3.000
AUA H551 C55 C47 109.470 3.000
AUA H552 C55 C47 109.470 3.000
AUA C55 C47 H47 108.340 3.000
AUA C55 C47 C43 111.000 3.000
AUA C55 C47 C49 111.000 3.000
AUA H47 C47 C43 108.340 3.000
AUA H47 C47 C49 108.340 3.000
AUA C43 C47 C49 111.000 3.000
AUA C47 C43 H43 108.340 3.000
AUA C47 C43 O45 109.470 3.000
AUA C47 C43 C41 111.000 3.000
AUA H43 C43 O45 109.470 3.000
AUA H43 C43 C41 108.340 3.000
AUA O45 C43 C41 109.470 3.000
AUA C43 O45 H45 109.470 3.000
AUA C43 C41 H41 108.340 3.000
AUA C43 C41 C92 111.000 3.000
AUA C43 C41 N39 110.000 3.000
AUA H41 C41 C92 108.340 3.000
AUA H41 C41 N39 108.550 3.000
AUA C92 C41 N39 110.000 3.000
AUA C41 C92 H921 109.470 3.000
AUA C41 C92 H922 109.470 3.000
AUA C41 C92 C95 111.000 3.000
AUA H921 C92 H922 107.900 3.000
AUA H921 C92 C95 109.470 3.000
AUA H922 C92 C95 109.470 3.000
AUA C92 C95 H95 108.340 3.000
AUA C92 C95 C98 111.000 3.000
AUA C92 C95 C97 111.000 3.000
AUA H95 C95 C98 108.340 3.000
AUA H95 C95 C97 108.340 3.000
AUA C98 C95 C97 111.000 3.000
AUA C95 C98 H983 109.470 3.000
AUA C95 C98 H982 109.470 3.000
AUA C95 C98 H981 109.470 3.000
AUA H983 C98 H982 109.470 3.000
AUA H983 C98 H981 109.470 3.000
AUA H982 C98 H981 109.470 3.000
AUA C95 C97 H973 109.470 3.000
AUA C95 C97 H972 109.470 3.000
AUA C95 C97 H971 109.470 3.000
AUA H973 C97 H972 109.470 3.000
AUA H973 C97 H971 109.470 3.000
AUA H972 C97 H971 109.470 3.000
AUA C41 N39 H39 118.500 3.000
AUA C41 N39 C37 121.500 3.000
AUA H39 N39 C37 120.000 3.000
AUA N39 C37 O38 123.000 3.000
AUA N39 C37 C8 116.500 3.000
AUA O38 C37 C8 120.500 3.000
AUA C37 C8 H8 108.810 3.000
AUA C37 C8 C5 109.470 3.000
AUA C37 C8 N10 111.600 3.000
AUA H8 C8 C5 108.340 3.000
AUA H8 C8 N10 108.550 3.000
AUA C5 C8 N10 110.000 3.000
AUA C8 C5 H51 109.470 3.000
AUA C8 C5 H52 109.470 3.000
AUA C8 C5 C2 111.000 3.000
AUA H51 C5 H52 107.900 3.000
AUA H51 C5 C2 109.470 3.000
AUA H52 C5 C2 109.470 3.000
AUA C5 C2 H21 109.470 3.000
AUA C5 C2 H22 109.470 3.000
AUA C5 C2 S1 109.500 3.000
AUA H21 C2 H22 107.900 3.000
AUA H21 C2 S1 109.500 3.000
AUA H22 C2 S1 109.500 3.000
AUA C2 S1 C99 100.008 3.000
AUA S1 C99 H993 109.500 3.000
AUA S1 C99 H992 109.500 3.000
AUA S1 C99 H991 109.500 3.000
AUA H993 C99 H992 109.470 3.000
AUA H993 C99 H991 109.470 3.000
AUA H992 C99 H991 109.470 3.000
AUA C8 N10 H10 118.500 3.000
AUA C8 N10 C12 121.500 3.000
AUA H10 N10 C12 120.000 3.000
AUA N10 C12 O13 123.000 3.000
AUA N10 C12 C14 116.500 3.000
AUA O13 C12 C14 120.500 3.000
AUA C12 C14 H14 108.810 3.000
AUA C12 C14 C24 109.470 3.000
AUA C12 C14 N16 111.600 3.000
AUA H14 C14 C24 108.340 3.000
AUA H14 C14 N16 108.550 3.000
AUA C24 C14 N16 110.000 3.000
AUA C14 C24 H241 109.470 3.000
AUA C14 C24 H242 109.470 3.000
AUA C14 C24 C27 111.000 3.000
AUA H241 C24 H242 107.900 3.000
AUA H241 C24 C27 109.470 3.000
AUA H242 C24 C27 109.470 3.000
AUA C24 C27 H27 108.340 3.000
AUA C24 C27 C33 111.000 3.000
AUA C24 C27 C29 111.000 3.000
AUA H27 C27 C33 108.340 3.000
AUA H27 C27 C29 108.340 3.000
AUA C33 C27 C29 111.000 3.000
AUA C27 C33 H333 109.470 3.000
AUA C27 C33 H332 109.470 3.000
AUA C27 C33 H331 109.470 3.000
AUA H333 C33 H332 109.470 3.000
AUA H333 C33 H331 109.470 3.000
AUA H332 C33 H331 109.470 3.000
AUA C27 C29 H293 109.470 3.000
AUA C27 C29 H292 109.470 3.000
AUA C27 C29 H291 109.470 3.000
AUA H293 C29 H292 109.470 3.000
AUA H293 C29 H291 109.470 3.000
AUA H292 C29 H291 109.470 3.000
AUA C14 N16 H16 118.500 3.000
AUA C14 N16 C18 121.500 3.000
AUA H16 N16 C18 120.000 3.000
AUA N16 C18 O19 123.000 3.000
AUA N16 C18 C20 116.500 3.000
AUA O19 C18 C20 123.000 3.000
AUA C18 C20 H203 109.470 3.000
AUA C18 C20 H202 109.470 3.000
AUA C18 C20 H201 109.470 3.000
AUA H203 C20 H202 109.470 3.000
AUA H203 C20 H201 109.470 3.000
AUA H202 C20 H201 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
AUA CONST_1 O76 C75 N77 C79 0.000 0.000 0
AUA var_1 C75 N77 C79 C82 -179.963 20.000 3
AUA var_2 N77 C79 C82 C85 -179.983 20.000 3
AUA var_3 C79 C82 C85 C88 180.000 20.000 3
AUA var_4 C82 C85 C88 H881 -60.010 20.000 3
AUA var_5 O76 C75 C63 N61 0.003 20.000 3
AUA var_6 C75 C63 C65 C67 -179.960 20.000 3
AUA var_7 C63 C65 C71 H711 60.024 20.000 3
AUA var_8 C63 C65 C67 H671 -179.969 20.000 3
AUA var_9 C75 C63 N61 C59 -154.998 20.000 3
AUA CONST_2 C63 N61 C59 C49 180.000 0.000 0
AUA var_10 N61 C59 C49 C51 -62.415 20.000 3
AUA var_11 C59 C49 C51 C54 -90.000 20.000 3
AUA var_12 C49 C51 C54 C55 -30.000 20.000 3
AUA var_13 C51 C54 C55 C47 30.000 20.000 3
AUA var_14 C54 C55 C47 C43 -150.000 20.000 3
AUA var_15 C55 C47 C49 C59 120.000 20.000 3
AUA var_16 C55 C47 C43 C41 -65.760 20.000 3
AUA var_17 C47 C43 O45 H45 -60.018 20.000 1
AUA var_18 C47 C43 C41 N39 61.851 20.000 3
AUA var_19 C43 C41 C92 C95 65.311 20.000 3
AUA var_20 C41 C92 C95 C97 65.729 20.000 3
AUA var_21 C92 C95 C98 H981 60.028 20.000 3
AUA var_22 C92 C95 C97 H971 -175.621 20.000 3
AUA var_23 C43 C41 N39 C37 -127.539 20.000 3
AUA CONST_3 C41 N39 C37 C8 180.000 0.000 0
AUA var_24 N39 C37 C8 N10 -179.965 20.000 3
AUA var_25 C37 C8 C5 C2 175.010 20.000 3
AUA var_26 C8 C5 C2 S1 179.980 20.000 3
AUA var_27 C5 C2 S1 C99 179.995 20.000 1
AUA var_28 C2 S1 C99 H991 -60.008 20.000 1
AUA var_29 C37 C8 N10 C12 -154.949 20.000 3
AUA CONST_4 C8 N10 C12 C14 180.000 0.000 0
AUA var_30 N10 C12 C14 N16 159.940 20.000 3
AUA var_31 C12 C14 C24 C27 176.879 20.000 3
AUA var_32 C14 C24 C27 C29 173.639 20.000 3
AUA var_33 C24 C27 C33 H331 59.943 20.000 3
AUA var_34 C24 C27 C29 H291 64.942 20.000 3
AUA var_35 C12 C14 N16 C18 60.048 20.000 3
AUA CONST_5 C14 N16 C18 C20 180.000 0.000 0
AUA var_36 N16 C18 C20 H201 -0.019 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
AUA chir_01 C8 C5 N10 C37 positiv
AUA chir_02 C14 C12 N16 C24 negativ
AUA chir_03 C27 C24 C29 C33 negativ
AUA chir_04 C41 N39 C43 C92 positiv
AUA chir_05 C43 C41 O45 C47 negativ
AUA chir_06 C47 C43 C49 C55 negativ
AUA chir_07 C49 C47 C51 C59 negativ
AUA chir_08 C63 N61 C65 C75 negativ
AUA chir_09 C65 C63 C67 C71 negativ
AUA chir_10 C95 C92 C97 C98 negativ
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
AUA plan-1 N10 0.020
AUA plan-1 C8 0.020
AUA plan-1 C12 0.020
AUA plan-1 H10 0.020
AUA plan-2 C12 0.020
AUA plan-2 N10 0.020
AUA plan-2 O13 0.020
AUA plan-2 C14 0.020
AUA plan-2 H10 0.020
AUA plan-3 N16 0.020
AUA plan-3 C14 0.020
AUA plan-3 C18 0.020
AUA plan-3 H16 0.020
AUA plan-4 C18 0.020
AUA plan-4 N16 0.020
AUA plan-4 O19 0.020
AUA plan-4 C20 0.020
AUA plan-4 H16 0.020
AUA plan-5 C37 0.020
AUA plan-5 C8 0.020
AUA plan-5 O38 0.020
AUA plan-5 N39 0.020
AUA plan-5 H39 0.020
AUA plan-6 N39 0.020
AUA plan-6 C37 0.020
AUA plan-6 C41 0.020
AUA plan-6 H39 0.020
AUA plan-7 C54 0.020
AUA plan-7 C51 0.020
AUA plan-7 C55 0.020
AUA plan-7 O58 0.020
AUA plan-8 C59 0.020
AUA plan-8 C49 0.020
AUA plan-8 O60 0.020
AUA plan-8 N61 0.020
AUA plan-8 H61 0.020
AUA plan-9 N61 0.020
AUA plan-9 C59 0.020
AUA plan-9 C63 0.020
AUA plan-9 H61 0.020
AUA plan-10 C75 0.020
AUA plan-10 C63 0.020
AUA plan-10 O76 0.020
AUA plan-10 N77 0.020
AUA plan-10 H77 0.020
AUA plan-11 N77 0.020
AUA plan-11 C75 0.020
AUA plan-11 C79 0.020
AUA plan-11 H77 0.020
# ------------------------------------------------------
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