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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
JOS JOS '. ' non-polymer 127 58 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JOS
#
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
JOS O1C O O -0.500 0.000 0.000 0.000
JOS C1C C C 0.000 -0.211 -0.769 0.964
JOS C2C C CH2 0.000 0.862 -1.456 1.782
JOS H2C1 H H 0.000 1.697 -1.674 1.114
JOS H2C2 H H 0.000 0.442 -2.393 2.156
JOS C3C C CH1 0.000 1.357 -0.607 2.964
JOS H3C H H 0.000 2.157 -1.157 3.478
JOS C5C C CH3 0.000 0.215 -0.372 3.954
JOS H5C3 H H 0.000 -0.143 -1.304 4.309
JOS H5C2 H H 0.000 0.568 0.203 4.771
JOS H5C1 H H 0.000 -0.572 0.147 3.471
JOS C4C C CH3 0.000 1.916 0.737 2.491
JOS H4C3 H H 0.000 2.250 1.296 3.327
JOS H4C2 H H 0.000 2.730 0.570 1.832
JOS H4C1 H H 0.000 1.159 1.278 1.985
JOS O4B O O2 -0.500 -1.337 -1.117 1.384
JOS C4B C CH1 0.000 -2.478 -1.206 0.447
JOS H4B H H 0.000 -3.379 -1.522 0.990
JOS C3B C CT 0.000 -2.143 -2.236 -0.650
JOS O3B O OH1 0.000 -0.839 -1.979 -1.180
JOS HO3B H H 0.000 -0.916 -1.702 -2.104
JOS C7B C CH3 0.000 -2.103 -3.663 -0.099
JOS H7B3 H H 0.000 -1.314 -3.750 0.603
JOS H7B2 H H 0.000 -3.023 -3.885 0.378
JOS H7B1 H H 0.000 -1.944 -4.346 -0.893
JOS C2B C CH2 0.000 -3.181 -2.134 -1.781
JOS H2B2 H H 0.000 -4.124 -2.541 -1.410
JOS H2B1 H H 0.000 -2.828 -2.741 -2.617
JOS C5B C CH1 0.000 -2.692 0.196 -0.141
JOS H5B H H 0.000 -1.750 0.550 -0.583
JOS C6B C CH3 0.000 -3.150 1.188 0.925
JOS H6B3 H H 0.000 -3.640 2.005 0.461
JOS H6B2 H H 0.000 -3.820 0.707 1.591
JOS H6B1 H H 0.000 -2.310 1.541 1.465
JOS O5B O O2 0.000 -3.703 0.165 -1.152
JOS C1B C CH1 0.000 -3.396 -0.691 -2.251
JOS H1B H H 0.000 -4.261 -0.687 -2.928
JOS O1B O O2 0.000 -2.266 -0.244 -2.993
JOS C4A C CH1 0.000 -2.647 0.692 -4.012
JOS H4A H H 0.000 -3.534 1.244 -3.669
JOS C3A C CH1 0.000 -1.493 1.689 -4.207
JOS H3A H H 0.000 -1.111 1.972 -3.217
JOS N3A N NT 0.000 -1.967 2.899 -4.879
JOS C8A C CH3 0.000 -3.049 3.513 -4.113
JOS H8A3 H H 0.000 -2.969 4.566 -4.175
JOS H8A2 H H 0.000 -3.980 3.204 -4.510
JOS H8A1 H H 0.000 -2.977 3.211 -3.101
JOS C7A C CH3 0.000 -0.867 3.842 -5.062
JOS H7A3 H H 0.000 -1.175 4.618 -5.712
JOS H7A2 H H 0.000 -0.595 4.251 -4.124
JOS H7A1 H H 0.000 -0.037 3.336 -5.482
JOS C2A C CH1 0.000 -0.343 1.051 -5.002
JOS H2A H H 0.000 0.357 1.839 -5.311
JOS O2A O OH1 0.000 0.339 0.137 -4.140
JOS HO2A H H 0.000 -0.239 -0.613 -3.943
JOS C5A C CH1 0.000 -3.019 -0.103 -5.272
JOS H5A H H 0.000 -3.590 -0.975 -4.923
JOS C6A C CH3 0.000 -3.938 0.644 -6.235
JOS H6A3 H H 0.000 -3.395 0.913 -7.104
JOS H6A2 H H 0.000 -4.749 0.019 -6.505
JOS H6A1 H H 0.000 -4.307 1.518 -5.764
JOS O5A O O2 0.000 -1.869 -0.626 -5.941
JOS C1A C CH1 0.000 -0.818 0.294 -6.246
JOS H1A H H 0.000 0.034 -0.298 -6.610
JOS O1A O O2 0.000 -1.162 1.212 -7.276
JOS C5 C CH1 0.000 -0.328 1.025 -8.431
JOS H5 H H 0.000 -0.044 -0.036 -8.468
JOS C6 C CH1 0.000 -1.179 1.329 -9.697
JOS H6 H H 0.000 -0.541 1.177 -10.579
JOS C20 C CH2 0.000 -2.335 0.315 -9.766
JOS H201 H H 0.000 -2.900 0.503 -10.682
JOS H202 H H 0.000 -2.983 0.476 -8.901
JOS C21 C C1 0.000 -1.839 -1.101 -9.764
JOS H21 H H 0.000 -1.180 -1.392 -10.565
JOS O4 O O 0.000 -2.118 -1.954 -8.930
JOS C7 C CH2 0.000 -1.713 2.783 -9.740
JOS H71 H H 0.000 -0.831 3.425 -9.786
JOS H72 H H 0.000 -2.226 2.941 -8.789
JOS C8 C CH1 0.000 -2.670 3.131 -10.910
JOS H8 H H 0.000 -3.579 2.530 -10.765
JOS C22 C CH3 0.000 -3.093 4.604 -10.805
JOS H223 H H 0.000 -3.957 4.770 -11.397
JOS H222 H H 0.000 -3.309 4.841 -9.795
JOS H221 H H 0.000 -2.307 5.226 -11.151
JOS C9 C CH1 0.000 -2.127 2.784 -12.320
JOS H9 H H 0.000 -1.777 1.742 -12.314
JOS O3 O OH1 0.000 -3.199 2.900 -13.265
JOS HO3 H H 0.000 -3.810 2.158 -13.153
JOS C4 C CH1 0.000 0.961 1.847 -8.214
JOS H4 H H 0.000 0.676 2.884 -7.985
JOS O5 O O2 0.000 1.609 1.291 -7.060
JOS C19 C CH3 0.000 2.730 2.071 -6.682
JOS H193 H H 0.000 2.982 2.727 -7.472
JOS H192 H H 0.000 2.491 2.632 -5.817
JOS H191 H H 0.000 3.548 1.431 -6.476
JOS C3 C CH1 0.000 1.986 1.869 -9.361
JOS H3 H H 0.000 2.926 2.261 -8.950
JOS O6 O O2 -0.500 1.498 2.849 -10.349
JOS C17 C C 0.000 1.278 4.031 -10.001
JOS O7 O O -0.500 0.462 4.399 -9.127
JOS C18 C CH3 0.000 2.142 4.966 -10.790
JOS H183 H H 0.000 1.964 5.961 -10.474
JOS H182 H H 0.000 3.160 4.722 -10.634
JOS H181 H H 0.000 1.911 4.876 -11.820
JOS C2 C CH2 0.000 2.292 0.492 -9.959
JOS H21A H H 0.000 1.388 0.121 -10.447
JOS H22 H H 0.000 2.567 -0.182 -9.146
JOS C1 C C 0.000 3.421 0.558 -10.966
JOS O1 O O -0.500 4.600 0.218 -10.722
JOS O2 O O2 -0.500 2.985 1.003 -12.052
JOS C15 C CH1 0.000 3.848 1.218 -13.261
JOS H15 H H 0.000 4.504 0.342 -13.364
JOS C16 C CH3 0.000 4.738 2.440 -13.047
JOS H163 H H 0.000 5.517 2.440 -13.764
JOS H162 H H 0.000 4.160 3.321 -13.155
JOS H161 H H 0.000 5.154 2.408 -12.073
JOS C14 C C1 0.000 3.056 1.355 -14.544
JOS H14 H H 0.000 3.518 0.926 -15.418
JOS C13 C C1 0.000 1.860 1.934 -14.752
JOS H13 H H 0.000 1.443 1.852 -15.742
JOS C12 C C1 0.000 1.085 2.655 -13.771
JOS H12 H H 0.000 1.578 2.938 -12.856
JOS C11 C C1 0.000 -0.204 2.998 -13.913
JOS H11 H H 0.000 -0.700 2.778 -14.843
JOS C10 C CH2 0.000 -0.984 3.682 -12.816
JOS H102 H H 0.000 -1.395 4.615 -13.206
JOS H101 H H 0.000 -0.307 3.902 -11.988
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
JOS O1C n/a C1C START
JOS C1C O1C O4B .
JOS C2C C1C C3C .
JOS H2C1 C2C . .
JOS H2C2 C2C . .
JOS C3C C2C C4C .
JOS H3C C3C . .
JOS C5C C3C H5C1 .
JOS H5C3 C5C . .
JOS H5C2 C5C . .
JOS H5C1 C5C . .
JOS C4C C3C H4C1 .
JOS H4C3 C4C . .
JOS H4C2 C4C . .
JOS H4C1 C4C . .
JOS O4B C1C C4B .
JOS C4B O4B C5B .
JOS H4B C4B . .
JOS C3B C4B C2B .
JOS O3B C3B HO3B .
JOS HO3B O3B . .
JOS C7B C3B H7B1 .
JOS H7B3 C7B . .
JOS H7B2 C7B . .
JOS H7B1 C7B . .
JOS C2B C3B H2B1 .
JOS H2B2 C2B . .
JOS H2B1 C2B . .
JOS C5B C4B O5B .
JOS H5B C5B . .
JOS C6B C5B H6B1 .
JOS H6B3 C6B . .
JOS H6B2 C6B . .
JOS H6B1 C6B . .
JOS O5B C5B C1B .
JOS C1B O5B O1B .
JOS H1B C1B . .
JOS O1B C1B C4A .
JOS C4A O1B C5A .
JOS H4A C4A . .
JOS C3A C4A C2A .
JOS H3A C3A . .
JOS N3A C3A C7A .
JOS C8A N3A H8A1 .
JOS H8A3 C8A . .
JOS H8A2 C8A . .
JOS H8A1 C8A . .
JOS C7A N3A H7A1 .
JOS H7A3 C7A . .
JOS H7A2 C7A . .
JOS H7A1 C7A . .
JOS C2A C3A O2A .
JOS H2A C2A . .
JOS O2A C2A HO2A .
JOS HO2A O2A . .
JOS C5A C4A O5A .
JOS H5A C5A . .
JOS C6A C5A H6A1 .
JOS H6A3 C6A . .
JOS H6A2 C6A . .
JOS H6A1 C6A . .
JOS O5A C5A C1A .
JOS C1A O5A O1A .
JOS H1A C1A . .
JOS O1A C1A C5 .
JOS C5 O1A C4 .
JOS H5 C5 . .
JOS C6 C5 C7 .
JOS H6 C6 . .
JOS C20 C6 C21 .
JOS H201 C20 . .
JOS H202 C20 . .
JOS C21 C20 O4 .
JOS H21 C21 . .
JOS O4 C21 . .
JOS C7 C6 C8 .
JOS H71 C7 . .
JOS H72 C7 . .
JOS C8 C7 C9 .
JOS H8 C8 . .
JOS C22 C8 H221 .
JOS H223 C22 . .
JOS H222 C22 . .
JOS H221 C22 . .
JOS C9 C8 O3 .
JOS H9 C9 . .
JOS O3 C9 HO3 .
JOS HO3 O3 . .
JOS C4 C5 C3 .
JOS H4 C4 . .
JOS O5 C4 C19 .
JOS C19 O5 H191 .
JOS H193 C19 . .
JOS H192 C19 . .
JOS H191 C19 . .
JOS C3 C4 C2 .
JOS H3 C3 . .
JOS O6 C3 C17 .
JOS C17 O6 C18 .
JOS O7 C17 . .
JOS C18 C17 H181 .
JOS H183 C18 . .
JOS H182 C18 . .
JOS H181 C18 . .
JOS C2 C3 C1 .
JOS H21A C2 . .
JOS H22 C2 . .
JOS C1 C2 O2 .
JOS O1 C1 . .
JOS O2 C1 C15 .
JOS C15 O2 C14 .
JOS H15 C15 . .
JOS C16 C15 H161 .
JOS H163 C16 . .
JOS H162 C16 . .
JOS H161 C16 . .
JOS C14 C15 C13 .
JOS H14 C14 . .
JOS C13 C14 C12 .
JOS H13 C13 . .
JOS C12 C13 C11 .
JOS H12 C12 . .
JOS C11 C12 C10 .
JOS H11 C11 . .
JOS C10 C11 H101 .
JOS H102 C10 . .
JOS H101 C10 . END
JOS C9 C10 . ADD
JOS C1A C2A . ADD
JOS C1B C2B . 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
JOS C9 C8 single 1.524 0.020
JOS O3 C9 single 1.432 0.020
JOS C9 C10 single 1.524 0.020
JOS H9 C9 single 1.099 0.020
JOS C10 C11 single 1.510 0.020
JOS H101 C10 single 1.092 0.020
JOS H102 C10 single 1.092 0.020
JOS C11 C12 double 1.330 0.020
JOS H11 C11 single 1.077 0.020
JOS C12 C13 single 1.460 0.020
JOS H12 C12 single 1.077 0.020
JOS C13 C14 double 1.330 0.020
JOS H13 C13 single 1.077 0.020
JOS C14 C15 single 1.510 0.020
JOS H14 C14 single 1.077 0.020
JOS C15 O2 single 1.426 0.020
JOS C16 C15 single 1.524 0.020
JOS H15 C15 single 1.099 0.020
JOS H161 C16 single 1.059 0.020
JOS H162 C16 single 1.059 0.020
JOS H163 C16 single 1.059 0.020
JOS O1 C1 deloc 1.220 0.020
JOS C1 C2 single 1.510 0.020
JOS O2 C1 deloc 1.454 0.020
JOS C2 C3 single 1.524 0.020
JOS H21A C2 single 1.092 0.020
JOS H22 C2 single 1.092 0.020
JOS C3 C4 single 1.524 0.020
JOS O6 C3 single 1.426 0.020
JOS H3 C3 single 1.099 0.020
JOS C18 C17 single 1.500 0.020
JOS C17 O6 deloc 1.454 0.020
JOS O7 C17 deloc 1.220 0.020
JOS H181 C18 single 1.059 0.020
JOS H182 C18 single 1.059 0.020
JOS H183 C18 single 1.059 0.020
JOS C4 C5 single 1.524 0.020
JOS O5 C4 single 1.426 0.020
JOS H4 C4 single 1.099 0.020
JOS C19 O5 single 1.426 0.020
JOS H191 C19 single 1.059 0.020
JOS H192 C19 single 1.059 0.020
JOS H193 C19 single 1.059 0.020
JOS C6 C5 single 1.524 0.020
JOS C5 O1A single 1.426 0.020
JOS H5 C5 single 1.099 0.020
JOS C20 C6 single 1.524 0.020
JOS C7 C6 single 1.524 0.020
JOS H6 C6 single 1.099 0.020
JOS C21 C20 single 1.510 0.020
JOS H201 C20 single 1.092 0.020
JOS H202 C20 single 1.092 0.020
JOS O4 C21 double 1.220 0.020
JOS H21 C21 single 1.077 0.020
JOS C8 C7 single 1.524 0.020
JOS H71 C7 single 1.092 0.020
JOS H72 C7 single 1.092 0.020
JOS C22 C8 single 1.524 0.020
JOS H8 C8 single 1.099 0.020
JOS H221 C22 single 1.059 0.020
JOS H222 C22 single 1.059 0.020
JOS H223 C22 single 1.059 0.020
JOS HO3 O3 single 0.967 0.020
JOS C1A O5A single 1.426 0.020
JOS C1A C2A single 1.524 0.020
JOS O1A C1A single 1.426 0.020
JOS H1A C1A single 1.099 0.020
JOS C2A C3A single 1.524 0.020
JOS O2A C2A single 1.432 0.020
JOS H2A C2A single 1.099 0.020
JOS N3A C3A single 1.469 0.020
JOS C3A C4A single 1.524 0.020
JOS H3A C3A single 1.099 0.020
JOS C4A O1B single 1.426 0.020
JOS C5A C4A single 1.524 0.020
JOS H4A C4A single 1.099 0.020
JOS C6A C5A single 1.524 0.020
JOS O5A C5A single 1.426 0.020
JOS H5A C5A single 1.099 0.020
JOS H6A1 C6A single 1.059 0.020
JOS H6A2 C6A single 1.059 0.020
JOS H6A3 C6A single 1.059 0.020
JOS C7A N3A single 1.469 0.020
JOS H7A1 C7A single 1.059 0.020
JOS H7A2 C7A single 1.059 0.020
JOS H7A3 C7A single 1.059 0.020
JOS HO2A O2A single 0.967 0.020
JOS C8A N3A single 1.469 0.020
JOS C1B O5B single 1.426 0.020
JOS C1B C2B single 1.524 0.020
JOS O1B C1B single 1.426 0.020
JOS H1B C1B single 1.099 0.020
JOS C2B C3B single 1.524 0.020
JOS H2B1 C2B single 1.092 0.020
JOS H2B2 C2B single 1.092 0.020
JOS C3B C4B single 1.524 0.020
JOS C7B C3B single 1.524 0.020
JOS O3B C3B single 1.432 0.020
JOS C4B O4B single 1.426 0.020
JOS C5B C4B single 1.524 0.020
JOS H4B C4B single 1.099 0.020
JOS C6B C5B single 1.524 0.020
JOS O5B C5B single 1.426 0.020
JOS H5B C5B single 1.099 0.020
JOS H6B1 C6B single 1.059 0.020
JOS H6B2 C6B single 1.059 0.020
JOS H6B3 C6B single 1.059 0.020
JOS H7B1 C7B single 1.059 0.020
JOS H7B2 C7B single 1.059 0.020
JOS H7B3 C7B single 1.059 0.020
JOS HO3B O3B single 0.967 0.020
JOS O4B C1C deloc 1.454 0.020
JOS C1C O1C deloc 1.220 0.020
JOS C2C C1C single 1.510 0.020
JOS C3C C2C single 1.524 0.020
JOS H2C1 C2C single 1.092 0.020
JOS H2C2 C2C single 1.092 0.020
JOS C4C C3C single 1.524 0.020
JOS C5C C3C single 1.524 0.020
JOS H3C C3C single 1.099 0.020
JOS H4C1 C4C single 1.059 0.020
JOS H4C2 C4C single 1.059 0.020
JOS H4C3 C4C single 1.059 0.020
JOS H5C1 C5C single 1.059 0.020
JOS H5C2 C5C single 1.059 0.020
JOS H5C3 C5C single 1.059 0.020
JOS H8A1 C8A single 1.059 0.020
JOS H8A2 C8A single 1.059 0.020
JOS H8A3 C8A 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
JOS O1C C1C C2C 120.500 3.000
JOS O1C C1C O4B 119.000 3.000
JOS C2C C1C O4B 120.000 3.000
JOS C1C C2C H2C1 109.470 3.000
JOS C1C C2C H2C2 109.470 3.000
JOS C1C C2C C3C 109.470 3.000
JOS H2C1 C2C H2C2 107.900 3.000
JOS H2C1 C2C C3C 109.470 3.000
JOS H2C2 C2C C3C 109.470 3.000
JOS C2C C3C H3C 108.340 3.000
JOS C2C C3C C5C 111.000 3.000
JOS C2C C3C C4C 111.000 3.000
JOS H3C C3C C5C 108.340 3.000
JOS H3C C3C C4C 108.340 3.000
JOS C5C C3C C4C 111.000 3.000
JOS C3C C5C H5C3 109.470 3.000
JOS C3C C5C H5C2 109.470 3.000
JOS C3C C5C H5C1 109.470 3.000
JOS H5C3 C5C H5C2 109.470 3.000
JOS H5C3 C5C H5C1 109.470 3.000
JOS H5C2 C5C H5C1 109.470 3.000
JOS C3C C4C H4C3 109.470 3.000
JOS C3C C4C H4C2 109.470 3.000
JOS C3C C4C H4C1 109.470 3.000
JOS H4C3 C4C H4C2 109.470 3.000
JOS H4C3 C4C H4C1 109.470 3.000
JOS H4C2 C4C H4C1 109.470 3.000
JOS C1C O4B C4B 111.800 3.000
JOS O4B C4B H4B 109.470 3.000
JOS O4B C4B C3B 109.470 3.000
JOS O4B C4B C5B 109.470 3.000
JOS H4B C4B C3B 108.340 3.000
JOS H4B C4B C5B 108.340 3.000
JOS C3B C4B C5B 111.000 3.000
JOS C4B C3B O3B 109.470 3.000
JOS C4B C3B C7B 111.000 3.000
JOS C4B C3B C2B 111.000 3.000
JOS O3B C3B C7B 109.470 3.000
JOS O3B C3B C2B 109.470 3.000
JOS C7B C3B C2B 111.000 3.000
JOS C3B O3B HO3B 109.470 3.000
JOS C3B C7B H7B3 109.470 3.000
JOS C3B C7B H7B2 109.470 3.000
JOS C3B C7B H7B1 109.470 3.000
JOS H7B3 C7B H7B2 109.470 3.000
JOS H7B3 C7B H7B1 109.470 3.000
JOS H7B2 C7B H7B1 109.470 3.000
JOS C3B C2B H2B2 109.470 3.000
JOS C3B C2B H2B1 109.470 3.000
JOS C3B C2B C1B 111.000 3.000
JOS H2B2 C2B H2B1 107.900 3.000
JOS H2B2 C2B C1B 109.470 3.000
JOS H2B1 C2B C1B 109.470 3.000
JOS C4B C5B H5B 108.340 3.000
JOS C4B C5B C6B 111.000 3.000
JOS C4B C5B O5B 109.470 3.000
JOS H5B C5B C6B 108.340 3.000
JOS H5B C5B O5B 109.470 3.000
JOS C6B C5B O5B 109.470 3.000
JOS C5B C6B H6B3 109.470 3.000
JOS C5B C6B H6B2 109.470 3.000
JOS C5B C6B H6B1 109.470 3.000
JOS H6B3 C6B H6B2 109.470 3.000
JOS H6B3 C6B H6B1 109.470 3.000
JOS H6B2 C6B H6B1 109.470 3.000
JOS C5B O5B C1B 111.800 3.000
JOS O5B C1B H1B 109.470 3.000
JOS O5B C1B O1B 109.470 3.000
JOS O5B C1B C2B 109.470 3.000
JOS H1B C1B O1B 109.470 3.000
JOS H1B C1B C2B 108.340 3.000
JOS O1B C1B C2B 109.470 3.000
JOS C1B O1B C4A 111.800 3.000
JOS O1B C4A H4A 109.470 3.000
JOS O1B C4A C3A 109.470 3.000
JOS O1B C4A C5A 109.470 3.000
JOS H4A C4A C3A 108.340 3.000
JOS H4A C4A C5A 108.340 3.000
JOS C3A C4A C5A 111.000 3.000
JOS C4A C3A H3A 108.340 3.000
JOS C4A C3A N3A 109.500 3.000
JOS C4A C3A C2A 111.000 3.000
JOS H3A C3A N3A 109.500 3.000
JOS H3A C3A C2A 108.340 3.000
JOS N3A C3A C2A 109.500 3.000
JOS C3A N3A C8A 109.470 3.000
JOS C3A N3A C7A 109.470 3.000
JOS C8A N3A C7A 109.470 3.000
JOS N3A C8A H8A3 109.470 3.000
JOS N3A C8A H8A2 109.470 3.000
JOS N3A C8A H8A1 109.470 3.000
JOS H8A3 C8A H8A2 109.470 3.000
JOS H8A3 C8A H8A1 109.470 3.000
JOS H8A2 C8A H8A1 109.470 3.000
JOS N3A C7A H7A3 109.470 3.000
JOS N3A C7A H7A2 109.470 3.000
JOS N3A C7A H7A1 109.470 3.000
JOS H7A3 C7A H7A2 109.470 3.000
JOS H7A3 C7A H7A1 109.470 3.000
JOS H7A2 C7A H7A1 109.470 3.000
JOS C3A C2A H2A 108.340 3.000
JOS C3A C2A O2A 109.470 3.000
JOS C3A C2A C1A 111.000 3.000
JOS H2A C2A O2A 109.470 3.000
JOS H2A C2A C1A 108.340 3.000
JOS O2A C2A C1A 109.470 3.000
JOS C2A O2A HO2A 109.470 3.000
JOS C4A C5A H5A 108.340 3.000
JOS C4A C5A C6A 111.000 3.000
JOS C4A C5A O5A 109.470 3.000
JOS H5A C5A C6A 108.340 3.000
JOS H5A C5A O5A 109.470 3.000
JOS C6A C5A O5A 109.470 3.000
JOS C5A C6A H6A3 109.470 3.000
JOS C5A C6A H6A2 109.470 3.000
JOS C5A C6A H6A1 109.470 3.000
JOS H6A3 C6A H6A2 109.470 3.000
JOS H6A3 C6A H6A1 109.470 3.000
JOS H6A2 C6A H6A1 109.470 3.000
JOS C5A O5A C1A 111.800 3.000
JOS O5A C1A H1A 109.470 3.000
JOS O5A C1A O1A 109.470 3.000
JOS O5A C1A C2A 109.470 3.000
JOS H1A C1A O1A 109.470 3.000
JOS H1A C1A C2A 108.340 3.000
JOS O1A C1A C2A 109.470 3.000
JOS C1A O1A C5 111.800 3.000
JOS O1A C5 H5 109.470 3.000
JOS O1A C5 C6 109.470 3.000
JOS O1A C5 C4 109.470 3.000
JOS H5 C5 C6 108.340 3.000
JOS H5 C5 C4 108.340 3.000
JOS C6 C5 C4 111.000 3.000
JOS C5 C6 H6 108.340 3.000
JOS C5 C6 C20 111.000 3.000
JOS C5 C6 C7 111.000 3.000
JOS H6 C6 C20 108.340 3.000
JOS H6 C6 C7 108.340 3.000
JOS C20 C6 C7 109.470 3.000
JOS C6 C20 H201 109.470 3.000
JOS C6 C20 H202 109.470 3.000
JOS C6 C20 C21 109.470 3.000
JOS H201 C20 H202 107.900 3.000
JOS H201 C20 C21 109.470 3.000
JOS H202 C20 C21 109.470 3.000
JOS C20 C21 H21 120.000 3.000
JOS C20 C21 O4 120.500 3.000
JOS H21 C21 O4 123.000 3.000
JOS C6 C7 H71 109.470 3.000
JOS C6 C7 H72 109.470 3.000
JOS C6 C7 C8 111.000 3.000
JOS H71 C7 H72 107.900 3.000
JOS H71 C7 C8 109.470 3.000
JOS H72 C7 C8 109.470 3.000
JOS C7 C8 H8 108.340 3.000
JOS C7 C8 C22 111.000 3.000
JOS C7 C8 C9 111.000 3.000
JOS H8 C8 C22 108.340 3.000
JOS H8 C8 C9 108.340 3.000
JOS C22 C8 C9 111.000 3.000
JOS C8 C22 H223 109.470 3.000
JOS C8 C22 H222 109.470 3.000
JOS C8 C22 H221 109.470 3.000
JOS H223 C22 H222 109.470 3.000
JOS H223 C22 H221 109.470 3.000
JOS H222 C22 H221 109.470 3.000
JOS C8 C9 H9 108.340 3.000
JOS C8 C9 O3 109.470 3.000
JOS C8 C9 C10 111.000 3.000
JOS H9 C9 O3 109.470 3.000
JOS H9 C9 C10 108.340 3.000
JOS O3 C9 C10 109.470 3.000
JOS C9 O3 HO3 109.470 3.000
JOS C5 C4 H4 108.340 3.000
JOS C5 C4 O5 109.470 3.000
JOS C5 C4 C3 111.000 3.000
JOS H4 C4 O5 109.470 3.000
JOS H4 C4 C3 108.340 3.000
JOS O5 C4 C3 109.470 3.000
JOS C4 O5 C19 111.800 3.000
JOS O5 C19 H193 109.470 3.000
JOS O5 C19 H192 109.470 3.000
JOS O5 C19 H191 109.470 3.000
JOS H193 C19 H192 109.470 3.000
JOS H193 C19 H191 109.470 3.000
JOS H192 C19 H191 109.470 3.000
JOS C4 C3 H3 108.340 3.000
JOS C4 C3 O6 109.470 3.000
JOS C4 C3 C2 111.000 3.000
JOS H3 C3 O6 109.470 3.000
JOS H3 C3 C2 108.340 3.000
JOS O6 C3 C2 109.470 3.000
JOS C3 O6 C17 111.800 3.000
JOS O6 C17 O7 119.000 3.000
JOS O6 C17 C18 120.000 3.000
JOS O7 C17 C18 123.000 3.000
JOS C17 C18 H183 109.470 3.000
JOS C17 C18 H182 109.470 3.000
JOS C17 C18 H181 109.470 3.000
JOS H183 C18 H182 109.470 3.000
JOS H183 C18 H181 109.470 3.000
JOS H182 C18 H181 109.470 3.000
JOS C3 C2 H21A 109.470 3.000
JOS C3 C2 H22 109.470 3.000
JOS C3 C2 C1 109.470 3.000
JOS H21A C2 H22 107.900 3.000
JOS H21A C2 C1 109.470 3.000
JOS H22 C2 C1 109.470 3.000
JOS C2 C1 O1 120.500 3.000
JOS C2 C1 O2 120.000 3.000
JOS O1 C1 O2 119.000 3.000
JOS C1 O2 C15 111.800 3.000
JOS O2 C15 H15 109.470 3.000
JOS O2 C15 C16 109.470 3.000
JOS O2 C15 C14 109.500 3.000
JOS H15 C15 C16 108.340 3.000
JOS H15 C15 C14 108.810 3.000
JOS C16 C15 C14 109.470 3.000
JOS C15 C16 H163 109.470 3.000
JOS C15 C16 H162 109.470 3.000
JOS C15 C16 H161 109.470 3.000
JOS H163 C16 H162 109.470 3.000
JOS H163 C16 H161 109.470 3.000
JOS H162 C16 H161 109.470 3.000
JOS C15 C14 H14 120.000 3.000
JOS C15 C14 C13 120.000 3.000
JOS H14 C14 C13 120.000 3.000
JOS C14 C13 H13 120.000 3.000
JOS C14 C13 C12 120.000 3.000
JOS H13 C13 C12 120.000 3.000
JOS C13 C12 H12 120.000 3.000
JOS C13 C12 C11 120.000 3.000
JOS H12 C12 C11 120.000 3.000
JOS C12 C11 H11 120.000 3.000
JOS C12 C11 C10 120.000 3.000
JOS H11 C11 C10 120.000 3.000
JOS C11 C10 H102 109.470 3.000
JOS C11 C10 H101 109.470 3.000
JOS C11 C10 C9 109.470 3.000
JOS H102 C10 H101 107.900 3.000
JOS H102 C10 C9 109.470 3.000
JOS H101 C10 C9 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
JOS var_1 O1C C1C C2C C3C 87.869 20.000 3
JOS var_2 C1C C2C C3C C4C -58.285 20.000 3
JOS var_3 C2C C3C C5C H5C1 -60.686 20.000 3
JOS var_4 C2C C3C C4C H4C1 60.077 20.000 3
JOS var_5 O1C C1C O4B C4B 30.048 20.000 1
JOS var_6 C1C O4B C4B C5B -60.832 20.000 1
JOS var_7 O4B C4B C3B C2B 180.000 20.000 1
JOS var_8 C4B C3B O3B HO3B -113.773 20.000 1
JOS var_9 C4B C3B C7B H7B1 175.710 20.000 1
JOS var_10 C4B C3B C2B C1B 60.000 20.000 1
JOS var_11 O4B C4B C5B O5B 180.000 20.000 3
JOS var_12 C4B C5B C6B H6B1 81.863 20.000 3
JOS var_13 C4B C5B O5B C1B -60.000 20.000 1
JOS var_14 C5B O5B C1B O1B -60.000 20.000 1
JOS var_15 O5B C1B C2B C3B -60.000 20.000 3
JOS var_16 O5B C1B O1B C4A -87.190 20.000 1
JOS var_17 C1B O1B C4A C5A -87.410 20.000 1
JOS var_18 O1B C4A C3A C2A 90.000 20.000 3
JOS var_19 C4A C3A N3A C7A 179.994 20.000 1
JOS var_20 C3A N3A C8A H8A1 23.466 20.000 1
JOS var_21 C3A N3A C7A H7A1 48.805 20.000 1
JOS var_22 C4A C3A C2A O2A -60.000 20.000 3
JOS var_23 C3A C2A O2A HO2A 68.124 20.000 1
JOS var_24 O1B C4A C5A O5A -60.000 20.000 3
JOS var_25 C4A C5A C6A H6A1 -10.948 20.000 3
JOS var_26 C4A C5A O5A C1A -60.000 20.000 1
JOS var_27 C5A O5A C1A O1A -60.000 20.000 1
JOS var_28 O5A C1A C2A C3A -60.000 20.000 3
JOS var_29 O5A C1A O1A C5 -115.830 20.000 1
JOS var_30 C1A O1A C5 C4 -85.610 20.000 1
JOS var_31 O1A C5 C6 C7 61.009 20.000 3
JOS var_32 C5 C6 C20 C21 -56.495 20.000 3
JOS var_33 C6 C20 C21 O4 120.444 20.000 1
JOS var_34 C5 C6 C7 C8 -174.974 20.000 3
JOS var_35 C6 C7 C8 C9 -52.764 20.000 3
JOS var_36 C7 C8 C22 H221 77.524 20.000 3
JOS var_37 C7 C8 C9 O3 168.417 20.000 3
JOS var_38 C8 C9 C10 C11 159.421 20.000 3
JOS var_39 C8 C9 O3 HO3 -73.014 20.000 1
JOS var_40 O1A C5 C4 C3 -176.653 20.000 3
JOS var_41 C5 C4 O5 C19 -173.417 20.000 1
JOS var_42 C4 O5 C19 H191 -134.765 20.000 1
JOS var_43 C5 C4 C3 C2 -46.707 20.000 3
JOS var_44 C4 C3 O6 C17 56.634 20.000 1
JOS var_45 C3 O6 C17 C18 119.970 20.000 1
JOS var_46 O6 C17 C18 H181 61.268 20.000 1
JOS var_47 C4 C3 C2 C1 -173.277 20.000 3
JOS var_48 C3 C2 C1 O2 -78.615 20.000 3
JOS var_49 C2 C1 O2 C15 178.950 20.000 1
JOS var_50 C1 O2 C15 C14 162.598 20.000 1
JOS var_51 O2 C15 C16 H161 44.681 20.000 3
JOS var_52 O2 C15 C14 C13 35.782 20.000 1
JOS CONST_1 C15 C14 C13 C12 4.486 0.000 0
JOS var_53 C14 C13 C12 C11 -166.345 20.000 1
JOS CONST_2 C13 C12 C11 C10 176.341 0.000 0
JOS var_54 C12 C11 C10 C9 -115.623 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
JOS chir_01 C9 C10 C8 O3 negativ
JOS chir_02 C15 C14 C16 O2 negativ
JOS chir_03 C3 C2 C4 O6 positiv
JOS chir_04 C4 C3 C5 O5 negativ
JOS chir_05 C5 C4 C6 O1A positiv
JOS chir_06 C6 C5 C20 C7 negativ
JOS chir_07 C8 C9 C7 C22 negativ
JOS chir_08 C1A C2A O1A O5A positiv
JOS chir_09 C2A C1A C3A O2A negativ
JOS chir_10 C3A C2A C4A N3A positiv
JOS chir_11 C4A C3A C5A O1B negativ
JOS chir_12 C5A C4A C6A O5A negativ
JOS chir_13 N3A C3A C7A C8A positiv
JOS chir_14 C1B C2B O1B O5B positiv
JOS chir_15 C3B C2B C4B C7B negativ
JOS chir_16 C4B C3B C5B O4B positiv
JOS chir_17 C5B C4B C6B O5B positiv
JOS chir_18 C3C C2C C4C C5C 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
JOS plan-1 C11 0.020
JOS plan-1 C10 0.020
JOS plan-1 C12 0.020
JOS plan-1 H11 0.020
JOS plan-1 C13 0.020
JOS plan-1 H12 0.020
JOS plan-1 H13 0.020
JOS plan-2 C13 0.020
JOS plan-2 C12 0.020
JOS plan-2 C14 0.020
JOS plan-2 H13 0.020
JOS plan-2 C15 0.020
JOS plan-2 H14 0.020
JOS plan-2 H12 0.020
JOS plan-3 C1 0.020
JOS plan-3 C2 0.020
JOS plan-3 O2 0.020
JOS plan-3 O1 0.020
JOS plan-4 C17 0.020
JOS plan-4 C18 0.020
JOS plan-4 O6 0.020
JOS plan-4 O7 0.020
JOS plan-5 C21 0.020
JOS plan-5 C20 0.020
JOS plan-5 O4 0.020
JOS plan-5 H21 0.020
JOS plan-6 C1C 0.020
JOS plan-6 O4B 0.020
JOS plan-6 C2C 0.020
JOS plan-6 O1C 0.020
# ------------------------------------------------------
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