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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
ARE ARE 'ACARBOSE DERIVED PENTASACCHARIDE ' non-polymer 108 55 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ARE
#
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
ARE O6G O OH1 0.000 0.000 0.000 0.000
ARE H6G H H 0.000 -0.514 0.183 -0.798
ARE C6G C CH2 0.000 -0.882 -0.112 1.119
ARE H6G1 H H 0.000 -1.589 -0.925 0.945
ARE H6G2 H H 0.000 -1.430 0.824 1.244
ARE C5G C CH1 0.000 -0.070 -0.402 2.382
ARE H5G H H 0.000 0.545 -1.298 2.222
ARE O5G O O2 0.000 0.779 0.709 2.666
ARE C1G C CH1 0.000 1.643 0.332 3.736
ARE H1G H H 0.000 2.399 1.115 3.888
ARE O1G O OH1 0.000 2.292 -0.899 3.410
ARE H3 H H 0.000 2.806 -0.786 2.599
ARE C4G C CH1 0.000 -1.021 -0.642 3.557
ARE H4G H H 0.000 -1.623 0.260 3.733
ARE C3G C CH1 0.000 -0.198 -0.963 4.810
ARE H3G H H 0.000 0.321 -1.922 4.675
ARE O3G O OH1 0.000 -1.064 -1.042 5.944
ARE H1 H H 0.000 -0.542 -1.244 6.733
ARE C2G C CH1 0.000 0.830 0.153 5.020
ARE H2G H H 0.000 0.310 1.092 5.260
ARE O2G O OH1 0.000 1.703 -0.197 6.096
ARE H2 H H 0.000 2.351 0.509 6.227
ARE O4G O O2 0.000 -1.883 -1.741 3.256
ARE C1C C CH1 0.000 -3.020 -1.621 4.114
ARE H1C H H 0.000 -2.682 -1.430 5.143
ARE O5C O O2 0.000 -3.833 -0.535 3.673
ARE C5C C CH1 0.000 -4.099 -0.732 2.286
ARE H5C H H 0.000 -3.152 -0.886 1.751
ARE C6C C CH3 0.000 -4.807 0.504 1.725
ARE H6C3 H H 0.000 -4.878 0.423 0.671
ARE H6C2 H H 0.000 -5.779 0.574 2.139
ARE H6C1 H H 0.000 -4.254 1.373 1.974
ARE C4C C CH1 0.000 -4.993 -1.959 2.100
ARE H4C H H 0.000 -5.931 -1.819 2.655
ARE C3C C CH1 0.000 -4.262 -3.196 2.633
ARE H3C H H 0.000 -3.378 -3.398 2.012
ARE O3C O OH1 0.000 -5.136 -4.325 2.603
ARE H5 H H 0.000 -4.674 -5.099 2.952
ARE C2C C CH1 0.000 -3.825 -2.922 4.076
ARE H2C H H 0.000 -4.712 -2.824 4.717
ARE O2C O OH1 0.000 -3.013 -4.000 4.545
ARE H4 H H 0.000 -2.734 -3.821 5.453
ARE N4C N NH1 0.000 -5.288 -2.141 0.672
ARE H6 H H 0.000 -4.691 -1.891 -0.104
ARE C1H C CH1 0.000 -6.619 -2.756 0.590
ARE H1H H H 0.000 -6.769 -3.418 1.455
ARE C6H C C1 0.000 -7.667 -1.681 0.599
ARE H6H H H 0.000 -7.902 -1.212 1.540
ARE C5H C C 0.000 -8.305 -1.283 -0.453
ARE C7H C CH2 0.000 -9.323 -0.183 -0.288
ARE H7H1 H H 0.000 -10.272 -0.497 -0.728
ARE H7H2 H H 0.000 -8.970 0.718 -0.793
ARE O7H O OH1 0.000 -9.508 0.089 1.102
ARE H7H H H 0.000 -10.220 0.734 1.212
ARE C4H C CH1 0.000 -8.095 -1.845 -1.829
ARE H4H H H 0.000 -8.922 -2.525 -2.074
ARE C3H C CH1 0.000 -6.772 -2.614 -1.887
ARE H3H H H 0.000 -5.932 -1.908 -1.827
ARE O3H O OH1 0.000 -6.697 -3.348 -3.109
ARE H12 H H 0.000 -5.860 -3.832 -3.143
ARE C2H C CH1 0.000 -6.721 -3.576 -0.698
ARE H2H H H 0.000 -7.635 -4.186 -0.677
ARE O2H O OH1 0.000 -5.579 -4.428 -0.818
ARE H13 H H 0.000 -5.640 -4.935 -1.639
ARE O4H O O2 0.000 -8.061 -0.778 -2.778
ARE C1B C CH1 0.000 -9.206 -0.937 -3.619
ARE H1B H H 0.000 -9.525 -1.989 -3.606
ARE O5B O O2 0.000 -10.266 -0.113 -3.138
ARE C5B C CH1 0.000 -9.754 1.212 -3.002
ARE H5B H H 0.000 -8.837 1.190 -2.397
ARE C6B C CH2 0.000 -10.798 2.091 -2.312
ARE H6B1 H H 0.000 -11.731 2.060 -2.878
ARE H6B2 H H 0.000 -10.435 3.120 -2.268
ARE O6B O OH1 0.000 -11.027 1.608 -0.986
ARE H6B H H 0.000 -11.627 2.209 -0.524
ARE C4B C CH1 0.000 -9.439 1.789 -4.383
ARE H4B H H 0.000 -10.349 1.791 -4.998
ARE C3B C CH1 0.000 -8.368 0.922 -5.055
ARE H3B H H 0.000 -7.424 1.003 -4.498
ARE O3B O OH1 0.000 -8.170 1.360 -6.400
ARE H10 H H 0.000 -7.494 0.811 -6.821
ARE C2B C CH1 0.000 -8.846 -0.534 -5.050
ARE H2B H H 0.000 -9.730 -0.633 -5.694
ARE O2B O OH1 0.000 -7.801 -1.380 -5.537
ARE H11 H H 0.000 -8.104 -2.299 -5.534
ARE O4B O O2 0.000 -8.954 3.126 -4.243
ARE C1A C CH1 0.000 -9.225 3.796 -5.476
ARE H1A H H 0.000 -8.995 3.125 -6.315
ARE O5A O O2 0.000 -10.604 4.160 -5.524
ARE C5A C CH1 0.000 -10.902 4.879 -4.329
ARE H5A H H 0.000 -10.579 4.291 -3.458
ARE C6A C CH2 0.000 -12.410 5.126 -4.246
ARE H6A1 H H 0.000 -12.746 5.631 -5.154
ARE H6A2 H H 0.000 -12.629 5.753 -3.380
ARE O6A O OH1 0.000 -13.091 3.876 -4.116
ARE H6A H H 0.000 -14.043 4.032 -4.064
ARE C4A C CH1 0.000 -10.169 6.223 -4.335
ARE H4A H H 0.000 -10.472 6.804 -5.217
ARE O4A O OH1 0.000 -10.493 6.950 -3.149
ARE H7 H H 0.000 -10.029 7.798 -3.155
ARE C3A C CH1 0.000 -8.658 5.966 -4.385
ARE H3A H H 0.000 -8.336 5.479 -3.454
ARE O3A O OH1 0.000 -7.965 7.207 -4.540
ARE H8 H H 0.000 -7.013 7.042 -4.571
ARE C2A C CH1 0.000 -8.355 5.052 -5.575
ARE H2A H H 0.000 -8.579 5.581 -6.512
ARE O2A O OH1 0.000 -6.976 4.680 -5.555
ARE H9 H H 0.000 -6.787 4.103 -6.307
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
ARE O6G n/a C6G START
ARE H6G O6G . .
ARE C6G O6G C5G .
ARE H6G1 C6G . .
ARE H6G2 C6G . .
ARE C5G C6G C4G .
ARE H5G C5G . .
ARE O5G C5G C1G .
ARE C1G O5G O1G .
ARE H1G C1G . .
ARE O1G C1G H3 .
ARE H3 O1G . .
ARE C4G C5G O4G .
ARE H4G C4G . .
ARE C3G C4G C2G .
ARE H3G C3G . .
ARE O3G C3G H1 .
ARE H1 O3G . .
ARE C2G C3G O2G .
ARE H2G C2G . .
ARE O2G C2G H2 .
ARE H2 O2G . .
ARE O4G C4G C1C .
ARE C1C O4G O5C .
ARE H1C C1C . .
ARE O5C C1C C5C .
ARE C5C O5C C4C .
ARE H5C C5C . .
ARE C6C C5C H6C1 .
ARE H6C3 C6C . .
ARE H6C2 C6C . .
ARE H6C1 C6C . .
ARE C4C C5C N4C .
ARE H4C C4C . .
ARE C3C C4C C2C .
ARE H3C C3C . .
ARE O3C C3C H5 .
ARE H5 O3C . .
ARE C2C C3C O2C .
ARE H2C C2C . .
ARE O2C C2C H4 .
ARE H4 O2C . .
ARE N4C C4C C1H .
ARE H6 N4C . .
ARE C1H N4C C6H .
ARE H1H C1H . .
ARE C6H C1H C5H .
ARE H6H C6H . .
ARE C5H C6H C4H .
ARE C7H C5H O7H .
ARE H7H1 C7H . .
ARE H7H2 C7H . .
ARE O7H C7H H7H .
ARE H7H O7H . .
ARE C4H C5H O4H .
ARE H4H C4H . .
ARE C3H C4H C2H .
ARE H3H C3H . .
ARE O3H C3H H12 .
ARE H12 O3H . .
ARE C2H C3H O2H .
ARE H2H C2H . .
ARE O2H C2H H13 .
ARE H13 O2H . .
ARE O4H C4H C1B .
ARE C1B O4H O5B .
ARE H1B C1B . .
ARE O5B C1B C5B .
ARE C5B O5B C4B .
ARE H5B C5B . .
ARE C6B C5B O6B .
ARE H6B1 C6B . .
ARE H6B2 C6B . .
ARE O6B C6B H6B .
ARE H6B O6B . .
ARE C4B C5B O4B .
ARE H4B C4B . .
ARE C3B C4B C2B .
ARE H3B C3B . .
ARE O3B C3B H10 .
ARE H10 O3B . .
ARE C2B C3B O2B .
ARE H2B C2B . .
ARE O2B C2B H11 .
ARE H11 O2B . .
ARE O4B C4B C1A .
ARE C1A O4B O5A .
ARE H1A C1A . .
ARE O5A C1A C5A .
ARE C5A O5A C4A .
ARE H5A C5A . .
ARE C6A C5A O6A .
ARE H6A1 C6A . .
ARE H6A2 C6A . .
ARE O6A C6A H6A .
ARE H6A O6A . .
ARE C4A C5A C3A .
ARE H4A C4A . .
ARE O4A C4A H7 .
ARE H7 O4A . .
ARE C3A C4A C2A .
ARE H3A C3A . .
ARE O3A C3A H8 .
ARE H8 O3A . .
ARE C2A C3A O2A .
ARE H2A C2A . .
ARE O2A C2A H9 .
ARE H9 O2A . END
ARE C1A C2A . ADD
ARE C1B C2B . ADD
ARE C1C C2C . ADD
ARE C1H C2H . ADD
ARE 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
ARE C1A C2A single 1.524 0.020
ARE O5A C1A single 1.426 0.020
ARE C1A O4B single 1.426 0.020
ARE H1A C1A single 1.099 0.020
ARE C2A C3A single 1.524 0.020
ARE O2A C2A single 1.432 0.020
ARE H2A C2A single 1.099 0.020
ARE C3A C4A single 1.524 0.020
ARE O3A C3A single 1.432 0.020
ARE H3A C3A single 1.099 0.020
ARE C4A C5A single 1.524 0.020
ARE O4A C4A single 1.432 0.020
ARE H4A C4A single 1.099 0.020
ARE C6A C5A single 1.524 0.020
ARE C5A O5A single 1.426 0.020
ARE H5A C5A single 1.099 0.020
ARE O6A C6A single 1.432 0.020
ARE H6A1 C6A single 1.092 0.020
ARE H6A2 C6A single 1.092 0.020
ARE H9 O2A single 0.967 0.020
ARE H8 O3A single 0.967 0.020
ARE H7 O4A single 0.967 0.020
ARE H6A O6A single 0.967 0.020
ARE C1B C2B single 1.524 0.020
ARE O5B C1B single 1.426 0.020
ARE C1B O4H single 1.426 0.020
ARE H1B C1B single 1.099 0.020
ARE C2B C3B single 1.524 0.020
ARE O2B C2B single 1.432 0.020
ARE H2B C2B single 1.099 0.020
ARE C3B C4B single 1.524 0.020
ARE O3B C3B single 1.432 0.020
ARE H3B C3B single 1.099 0.020
ARE C4B C5B single 1.524 0.020
ARE O4B C4B single 1.426 0.020
ARE H4B C4B single 1.099 0.020
ARE C6B C5B single 1.524 0.020
ARE C5B O5B single 1.426 0.020
ARE H5B C5B single 1.099 0.020
ARE O6B C6B single 1.432 0.020
ARE H6B1 C6B single 1.092 0.020
ARE H6B2 C6B single 1.092 0.020
ARE H11 O2B single 0.967 0.020
ARE H10 O3B single 0.967 0.020
ARE H6B O6B single 0.967 0.020
ARE C1C C2C single 1.524 0.020
ARE O5C C1C single 1.426 0.020
ARE C1C O4G single 1.426 0.020
ARE H1C C1C single 1.099 0.020
ARE C2C C3C single 1.524 0.020
ARE O2C C2C single 1.432 0.020
ARE H2C C2C single 1.099 0.020
ARE C3C C4C single 1.524 0.020
ARE O3C C3C single 1.432 0.020
ARE H3C C3C single 1.099 0.020
ARE C4C C5C single 1.524 0.020
ARE N4C C4C single 1.450 0.020
ARE H4C C4C single 1.099 0.020
ARE C6C C5C single 1.524 0.020
ARE C5C O5C single 1.426 0.020
ARE H5C C5C single 1.099 0.020
ARE H6C1 C6C single 1.059 0.020
ARE H6C2 C6C single 1.059 0.020
ARE H6C3 C6C single 1.059 0.020
ARE H4 O2C single 0.967 0.020
ARE H5 O3C single 0.967 0.020
ARE C1H N4C single 1.450 0.020
ARE H6 N4C single 1.010 0.020
ARE C1H C2H single 1.524 0.020
ARE C6H C1H single 1.510 0.020
ARE H1H C1H single 1.099 0.020
ARE C2H C3H single 1.524 0.020
ARE O2H C2H single 1.432 0.020
ARE H2H C2H single 1.099 0.020
ARE C3H C4H single 1.524 0.020
ARE O3H C3H single 1.432 0.020
ARE H3H C3H single 1.099 0.020
ARE C4H C5H single 1.500 0.020
ARE O4H C4H single 1.426 0.020
ARE H4H C4H single 1.099 0.020
ARE C5H C6H double 1.340 0.020
ARE C7H C5H single 1.510 0.020
ARE H6H C6H single 1.077 0.020
ARE O7H C7H single 1.432 0.020
ARE H7H1 C7H single 1.092 0.020
ARE H7H2 C7H single 1.092 0.020
ARE H13 O2H single 0.967 0.020
ARE H12 O3H single 0.967 0.020
ARE H7H O7H single 0.967 0.020
ARE C1G C2G single 1.524 0.020
ARE O1G C1G single 1.432 0.020
ARE C1G O5G single 1.426 0.020
ARE H1G C1G single 1.099 0.020
ARE C2G C3G single 1.524 0.020
ARE O2G C2G single 1.432 0.020
ARE H2G C2G single 1.099 0.020
ARE C3G C4G single 1.524 0.020
ARE O3G C3G single 1.432 0.020
ARE H3G C3G single 1.099 0.020
ARE C4G C5G single 1.524 0.020
ARE O4G C4G single 1.426 0.020
ARE H4G C4G single 1.099 0.020
ARE C5G C6G single 1.524 0.020
ARE O5G C5G single 1.426 0.020
ARE H5G C5G single 1.099 0.020
ARE C6G O6G single 1.432 0.020
ARE H6G1 C6G single 1.092 0.020
ARE H6G2 C6G single 1.092 0.020
ARE H3 O1G single 0.967 0.020
ARE H2 O2G single 0.967 0.020
ARE H1 O3G single 0.967 0.020
ARE H6G 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
ARE H6G O6G C6G 109.470 3.000
ARE O6G C6G H6G1 109.470 3.000
ARE O6G C6G H6G2 109.470 3.000
ARE O6G C6G C5G 109.470 3.000
ARE H6G1 C6G H6G2 107.900 3.000
ARE H6G1 C6G C5G 109.470 3.000
ARE H6G2 C6G C5G 109.470 3.000
ARE C6G C5G H5G 108.340 3.000
ARE C6G C5G O5G 109.470 3.000
ARE C6G C5G C4G 111.000 3.000
ARE H5G C5G O5G 109.470 3.000
ARE H5G C5G C4G 108.340 3.000
ARE O5G C5G C4G 109.470 3.000
ARE C5G O5G C1G 111.800 3.000
ARE O5G C1G H1G 109.470 3.000
ARE O5G C1G O1G 109.470 3.000
ARE O5G C1G C2G 109.470 3.000
ARE H1G C1G O1G 109.470 3.000
ARE H1G C1G C2G 108.340 3.000
ARE O1G C1G C2G 109.470 3.000
ARE C1G O1G H3 109.470 3.000
ARE C5G C4G H4G 108.340 3.000
ARE C5G C4G C3G 111.000 3.000
ARE C5G C4G O4G 109.470 3.000
ARE H4G C4G C3G 108.340 3.000
ARE H4G C4G O4G 109.470 3.000
ARE C3G C4G O4G 109.470 3.000
ARE C4G C3G H3G 108.340 3.000
ARE C4G C3G O3G 109.470 3.000
ARE C4G C3G C2G 111.000 3.000
ARE H3G C3G O3G 109.470 3.000
ARE H3G C3G C2G 108.340 3.000
ARE O3G C3G C2G 109.470 3.000
ARE C3G O3G H1 109.470 3.000
ARE C3G C2G H2G 108.340 3.000
ARE C3G C2G O2G 109.470 3.000
ARE C3G C2G C1G 111.000 3.000
ARE H2G C2G O2G 109.470 3.000
ARE H2G C2G C1G 108.340 3.000
ARE O2G C2G C1G 109.470 3.000
ARE C2G O2G H2 109.470 3.000
ARE C4G O4G C1C 111.800 3.000
ARE O4G C1C H1C 109.470 3.000
ARE O4G C1C O5C 109.470 3.000
ARE O4G C1C C2C 109.470 3.000
ARE H1C C1C O5C 109.470 3.000
ARE H1C C1C C2C 108.340 3.000
ARE O5C C1C C2C 109.470 3.000
ARE C1C O5C C5C 111.800 3.000
ARE O5C C5C H5C 109.470 3.000
ARE O5C C5C C6C 109.470 3.000
ARE O5C C5C C4C 109.470 3.000
ARE H5C C5C C6C 108.340 3.000
ARE H5C C5C C4C 108.340 3.000
ARE C6C C5C C4C 111.000 3.000
ARE C5C C6C H6C3 109.470 3.000
ARE C5C C6C H6C2 109.470 3.000
ARE C5C C6C H6C1 109.470 3.000
ARE H6C3 C6C H6C2 109.470 3.000
ARE H6C3 C6C H6C1 109.470 3.000
ARE H6C2 C6C H6C1 109.470 3.000
ARE C5C C4C H4C 108.340 3.000
ARE C5C C4C C3C 111.000 3.000
ARE C5C C4C N4C 110.000 3.000
ARE H4C C4C C3C 108.340 3.000
ARE H4C C4C N4C 108.550 3.000
ARE C3C C4C N4C 110.000 3.000
ARE C4C C3C H3C 108.340 3.000
ARE C4C C3C O3C 109.470 3.000
ARE C4C C3C C2C 111.000 3.000
ARE H3C C3C O3C 109.470 3.000
ARE H3C C3C C2C 108.340 3.000
ARE O3C C3C C2C 109.470 3.000
ARE C3C O3C H5 109.470 3.000
ARE C3C C2C H2C 108.340 3.000
ARE C3C C2C O2C 109.470 3.000
ARE C3C C2C C1C 111.000 3.000
ARE H2C C2C O2C 109.470 3.000
ARE H2C C2C C1C 108.340 3.000
ARE O2C C2C C1C 109.470 3.000
ARE C2C O2C H4 109.470 3.000
ARE C4C N4C H6 118.500 3.000
ARE C4C N4C C1H 120.000 3.000
ARE H6 N4C C1H 118.500 3.000
ARE N4C C1H H1H 108.550 3.000
ARE N4C C1H C6H 111.600 3.000
ARE N4C C1H C2H 110.000 3.000
ARE H1H C1H C6H 108.810 3.000
ARE H1H C1H C2H 108.340 3.000
ARE C6H C1H C2H 109.470 3.000
ARE C1H C6H H6H 120.000 3.000
ARE C1H C6H C5H 120.500 3.000
ARE H6H C6H C5H 120.000 3.000
ARE C6H C5H C7H 120.000 3.000
ARE C6H C5H C4H 120.000 3.000
ARE C7H C5H C4H 120.000 3.000
ARE C5H C7H H7H1 109.470 3.000
ARE C5H C7H H7H2 109.470 3.000
ARE C5H C7H O7H 109.500 3.000
ARE H7H1 C7H H7H2 107.900 3.000
ARE H7H1 C7H O7H 109.470 3.000
ARE H7H2 C7H O7H 109.470 3.000
ARE C7H O7H H7H 109.470 3.000
ARE C5H C4H H4H 108.810 3.000
ARE C5H C4H C3H 109.470 3.000
ARE C5H C4H O4H 109.470 3.000
ARE H4H C4H C3H 108.340 3.000
ARE H4H C4H O4H 109.470 3.000
ARE C3H C4H O4H 109.470 3.000
ARE C4H C3H H3H 108.340 3.000
ARE C4H C3H O3H 109.470 3.000
ARE C4H C3H C2H 111.000 3.000
ARE H3H C3H O3H 109.470 3.000
ARE H3H C3H C2H 108.340 3.000
ARE O3H C3H C2H 109.470 3.000
ARE C3H O3H H12 109.470 3.000
ARE C3H C2H H2H 108.340 3.000
ARE C3H C2H O2H 109.470 3.000
ARE C3H C2H C1H 111.000 3.000
ARE H2H C2H O2H 109.470 3.000
ARE H2H C2H C1H 108.340 3.000
ARE O2H C2H C1H 109.470 3.000
ARE C2H O2H H13 109.470 3.000
ARE C4H O4H C1B 111.800 3.000
ARE O4H C1B H1B 109.470 3.000
ARE O4H C1B O5B 109.470 3.000
ARE O4H C1B C2B 109.470 3.000
ARE H1B C1B O5B 109.470 3.000
ARE H1B C1B C2B 108.340 3.000
ARE O5B C1B C2B 109.470 3.000
ARE C1B O5B C5B 111.800 3.000
ARE O5B C5B H5B 109.470 3.000
ARE O5B C5B C6B 109.470 3.000
ARE O5B C5B C4B 109.470 3.000
ARE H5B C5B C6B 108.340 3.000
ARE H5B C5B C4B 108.340 3.000
ARE C6B C5B C4B 111.000 3.000
ARE C5B C6B H6B1 109.470 3.000
ARE C5B C6B H6B2 109.470 3.000
ARE C5B C6B O6B 109.470 3.000
ARE H6B1 C6B H6B2 107.900 3.000
ARE H6B1 C6B O6B 109.470 3.000
ARE H6B2 C6B O6B 109.470 3.000
ARE C6B O6B H6B 109.470 3.000
ARE C5B C4B H4B 108.340 3.000
ARE C5B C4B C3B 111.000 3.000
ARE C5B C4B O4B 109.470 3.000
ARE H4B C4B C3B 108.340 3.000
ARE H4B C4B O4B 109.470 3.000
ARE C3B C4B O4B 109.470 3.000
ARE C4B C3B H3B 108.340 3.000
ARE C4B C3B O3B 109.470 3.000
ARE C4B C3B C2B 111.000 3.000
ARE H3B C3B O3B 109.470 3.000
ARE H3B C3B C2B 108.340 3.000
ARE O3B C3B C2B 109.470 3.000
ARE C3B O3B H10 109.470 3.000
ARE C3B C2B H2B 108.340 3.000
ARE C3B C2B O2B 109.470 3.000
ARE C3B C2B C1B 111.000 3.000
ARE H2B C2B O2B 109.470 3.000
ARE H2B C2B C1B 108.340 3.000
ARE O2B C2B C1B 109.470 3.000
ARE C2B O2B H11 109.470 3.000
ARE C4B O4B C1A 111.800 3.000
ARE O4B C1A H1A 109.470 3.000
ARE O4B C1A O5A 109.470 3.000
ARE O4B C1A C2A 109.470 3.000
ARE H1A C1A O5A 109.470 3.000
ARE H1A C1A C2A 108.340 3.000
ARE O5A C1A C2A 109.470 3.000
ARE C1A O5A C5A 111.800 3.000
ARE O5A C5A H5A 109.470 3.000
ARE O5A C5A C6A 109.470 3.000
ARE O5A C5A C4A 109.470 3.000
ARE H5A C5A C6A 108.340 3.000
ARE H5A C5A C4A 108.340 3.000
ARE C6A C5A C4A 111.000 3.000
ARE C5A C6A H6A1 109.470 3.000
ARE C5A C6A H6A2 109.470 3.000
ARE C5A C6A O6A 109.470 3.000
ARE H6A1 C6A H6A2 107.900 3.000
ARE H6A1 C6A O6A 109.470 3.000
ARE H6A2 C6A O6A 109.470 3.000
ARE C6A O6A H6A 109.470 3.000
ARE C5A C4A H4A 108.340 3.000
ARE C5A C4A O4A 109.470 3.000
ARE C5A C4A C3A 111.000 3.000
ARE H4A C4A O4A 109.470 3.000
ARE H4A C4A C3A 108.340 3.000
ARE O4A C4A C3A 109.470 3.000
ARE C4A O4A H7 109.470 3.000
ARE C4A C3A H3A 108.340 3.000
ARE C4A C3A O3A 109.470 3.000
ARE C4A C3A C2A 111.000 3.000
ARE H3A C3A O3A 109.470 3.000
ARE H3A C3A C2A 108.340 3.000
ARE O3A C3A C2A 109.470 3.000
ARE C3A O3A H8 109.470 3.000
ARE C3A C2A H2A 108.340 3.000
ARE C3A C2A O2A 109.470 3.000
ARE C3A C2A C1A 111.000 3.000
ARE H2A C2A O2A 109.470 3.000
ARE H2A C2A C1A 108.340 3.000
ARE O2A C2A C1A 109.470 3.000
ARE C2A O2A H9 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
ARE var_1 H6G O6G C6G C5G 179.994 20.000 1
ARE var_2 O6G C6G C5G C4G -175.101 20.000 3
ARE var_3 C6G C5G O5G C1G 180.000 20.000 1
ARE var_4 C5G O5G C1G O1G 60.000 20.000 1
ARE var_5 O5G C1G C2G C3G 60.000 20.000 3
ARE var_6 O5G C1G O1G H3 59.715 20.000 1
ARE var_7 C6G C5G C4G O4G 60.000 20.000 3
ARE var_8 C5G C4G C3G C2G 60.000 20.000 3
ARE var_9 C4G C3G O3G H1 -179.943 20.000 1
ARE var_10 C4G C3G C2G O2G 180.000 20.000 3
ARE var_11 C3G C2G O2G H2 179.975 20.000 1
ARE var_12 C5G C4G O4G C1C -159.519 20.000 1
ARE var_13 C4G O4G C1C O5C 72.453 20.000 1
ARE var_14 O4G C1C C2C C3C -60.000 20.000 3
ARE var_15 O4G C1C O5C C5C 60.000 20.000 1
ARE var_16 C1C O5C C5C C4C 60.000 20.000 1
ARE var_17 O5C C5C C6C H6C1 51.724 20.000 3
ARE var_18 O5C C5C C4C N4C 180.000 20.000 3
ARE var_19 C5C C4C C3C C2C 60.000 20.000 3
ARE var_20 C4C C3C O3C H5 -179.182 20.000 1
ARE var_21 C4C C3C C2C O2C 180.000 20.000 3
ARE var_22 C3C C2C O2C H4 179.587 20.000 1
ARE var_23 C5C C4C N4C C1H -149.342 20.000 3
ARE var_24 C4C N4C C1H C6H 86.822 20.000 3
ARE var_25 N4C C1H C2H C3H -60.000 20.000 3
ARE var_26 N4C C1H C6H C5H 90.000 20.000 1
ARE var_27 C1H C6H C5H C4H 0.000 20.000 1
ARE var_28 C6H C5H C7H O7H -7.863 20.000 3
ARE var_29 C5H C7H O7H H7H -174.727 20.000 1
ARE var_30 C6H C5H C4H O4H -150.000 20.000 3
ARE var_31 C5H C4H C3H C2H 60.000 20.000 3
ARE var_32 C4H C3H O3H H12 179.950 20.000 1
ARE var_33 C4H C3H C2H O2H 180.000 20.000 3
ARE var_34 C3H C2H O2H H13 -59.985 20.000 1
ARE var_35 C5H C4H O4H C1B -114.384 20.000 1
ARE var_36 C4H O4H C1B O5B 95.989 20.000 1
ARE var_37 O4H C1B C2B C3B -60.000 20.000 3
ARE var_38 O4H C1B O5B C5B 60.000 20.000 1
ARE var_39 C1B O5B C5B C4B 60.000 20.000 1
ARE var_40 O5B C5B C6B O6B 63.719 20.000 3
ARE var_41 C5B C6B O6B H6B 175.013 20.000 1
ARE var_42 O5B C5B C4B O4B 180.000 20.000 3
ARE var_43 C5B C4B C3B C2B 60.000 20.000 3
ARE var_44 C4B C3B O3B H10 -179.993 20.000 1
ARE var_45 C4B C3B C2B O2B 180.000 20.000 3
ARE var_46 C3B C2B O2B H11 -179.997 20.000 1
ARE var_47 C5B C4B O4B C1A -155.328 20.000 1
ARE var_48 C4B O4B C1A O5A 77.943 20.000 1
ARE var_49 O4B C1A C2A C3A -60.000 20.000 3
ARE var_50 O4B C1A O5A C5A 60.000 20.000 1
ARE var_51 C1A O5A C5A C4A 60.000 20.000 1
ARE var_52 O5A C5A C6A O6A 65.009 20.000 3
ARE var_53 C5A C6A O6A H6A 179.970 20.000 1
ARE var_54 O5A C5A C4A C3A -60.000 20.000 3
ARE var_55 C5A C4A O4A H7 179.992 20.000 1
ARE var_56 C5A C4A C3A C2A 60.000 20.000 3
ARE var_57 C4A C3A O3A H8 179.961 20.000 1
ARE var_58 C4A C3A C2A O2A 180.000 20.000 3
ARE var_59 C3A C2A O2A H9 -179.940 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
ARE chir_01 C1A C2A O5A O4B positiv
ARE chir_02 C2A C1A C3A O2A negativ
ARE chir_03 C3A C2A C4A O3A positiv
ARE chir_04 C4A C3A C5A O4A negativ
ARE chir_05 C5A C4A C6A O5A negativ
ARE chir_06 C1B C2B O5B O4H positiv
ARE chir_07 C2B C1B C3B O2B negativ
ARE chir_08 C3B C2B C4B O3B positiv
ARE chir_09 C4B C3B C5B O4B negativ
ARE chir_10 C5B C4B C6B O5B negativ
ARE chir_11 C1C C2C O5C O4G positiv
ARE chir_12 C2C C1C C3C O2C negativ
ARE chir_13 C3C C2C C4C O3C positiv
ARE chir_14 C4C C3C C5C N4C negativ
ARE chir_15 C5C C4C C6C O5C negativ
ARE chir_16 C1H N4C C2H C6H positiv
ARE chir_17 C2H C1H C3H O2H negativ
ARE chir_18 C3H C2H C4H O3H positiv
ARE chir_19 C4H C3H C5H O4H negativ
ARE chir_20 C1G C2G O1G O5G negativ
ARE chir_21 C2G C1G C3G O2G negativ
ARE chir_22 C3G C2G C4G O3G positiv
ARE chir_23 C4G C3G C5G O4G negativ
ARE chir_24 C5G C4G C6G O5G 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
ARE plan-1 N4C 0.020
ARE plan-1 C4C 0.020
ARE plan-1 C1H 0.020
ARE plan-1 H6 0.020
ARE plan-2 C5H 0.020
ARE plan-2 C4H 0.020
ARE plan-2 C6H 0.020
ARE plan-2 C7H 0.020
ARE plan-2 H6H 0.020
ARE plan-3 C6H 0.020
ARE plan-3 C1H 0.020
ARE plan-3 C5H 0.020
ARE plan-3 H6H 0.020
# ------------------------------------------------------
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