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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
2OB 2OB 'CHOLESTERYL OLEATE ' non-polymer 125 47 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2OB
#
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
2OB O2 O O -0.500 0.000 0.000 0.000
2OB C48 C C 0.000 0.581 0.510 0.984
2OB C47 C CH2 0.000 1.793 -0.094 1.648
2OB H471 H H 0.000 1.448 -0.779 2.426
2OB H472 H H 0.000 2.368 0.714 2.105
2OB C46 C CH2 0.000 2.675 -0.850 0.658
2OB H461 H H 0.000 2.069 -1.630 0.192
2OB H462 H H 0.000 3.492 -1.311 1.217
2OB C45 C CH2 0.000 3.250 0.067 -0.426
2OB H451 H H 0.000 3.835 0.841 0.075
2OB H452 H H 0.000 2.407 0.528 -0.946
2OB C44 C CH2 0.000 4.134 -0.668 -1.438
2OB H441 H H 0.000 3.523 -1.474 -1.851
2OB H442 H H 0.000 4.961 -1.097 -0.867
2OB C43 C CH2 0.000 4.690 0.189 -2.579
2OB H431 H H 0.000 5.280 -0.465 -3.225
2OB H432 H H 0.000 5.343 0.944 -2.135
2OB C42 C CH2 0.000 3.600 0.878 -3.407
2OB H421 H H 0.000 3.021 1.509 -2.729
2OB H422 H H 0.000 2.954 0.098 -3.816
2OB C41 C CH2 0.000 4.159 1.733 -4.550
2OB H411 H H 0.000 4.697 1.066 -5.227
2OB H412 H H 0.000 4.859 2.449 -4.114
2OB C40 C C1 0.000 3.095 2.471 -5.310
2OB H40 H H 0.000 2.351 1.894 -5.834
2OB C39 C C1 0.000 3.018 3.809 -5.374
2OB H39 H H 0.000 2.216 4.245 -5.945
2OB C38 C CH2 0.000 3.987 4.733 -4.694
2OB H381 H H 0.000 4.979 4.523 -5.100
2OB H382 H H 0.000 3.973 4.495 -3.628
2OB C37 C CH2 0.000 3.657 6.217 -4.892
2OB H371 H H 0.000 2.648 6.382 -4.507
2OB H372 H H 0.000 3.673 6.416 -5.965
2OB C36 C CH2 0.000 4.637 7.157 -4.181
2OB H361 H H 0.000 5.644 6.954 -4.553
2OB H362 H H 0.000 4.598 6.953 -3.109
2OB C35 C CH2 0.000 4.283 8.623 -4.437
2OB H351 H H 0.000 3.291 8.797 -4.015
2OB H352 H H 0.000 4.248 8.766 -5.519
2OB C34 C CH2 0.000 5.282 9.609 -3.822
2OB H341 H H 0.000 6.264 9.324 -4.204
2OB H342 H H 0.000 5.249 9.441 -2.743
2OB C33 C CH2 0.000 5.028 11.091 -4.116
2OB H331 H H 0.000 4.052 11.345 -3.698
2OB H332 H H 0.000 4.999 11.207 -5.202
2OB C32 C CH2 0.000 6.092 12.020 -3.531
2OB H321 H H 0.000 7.050 11.787 -4.001
2OB H322 H H 0.000 6.160 11.834 -2.457
2OB C31 C CH3 0.000 5.748 13.481 -3.774
2OB H313 H H 0.000 6.508 14.097 -3.366
2OB H312 H H 0.000 5.673 13.659 -4.816
2OB H311 H H 0.000 4.823 13.710 -3.311
2OB O1 O O2 -0.500 0.261 1.572 1.563
2OB C3 C CH1 0.000 -0.396 2.655 0.792
2OB H3 H H 0.000 -1.324 2.254 0.359
2OB C4 C CH2 0.000 0.538 3.035 -0.353
2OB H41 H H 0.000 0.679 2.156 -0.986
2OB H42 H H 0.000 1.499 3.332 0.073
2OB C5 C C 0.000 -0.020 4.169 -1.181
2OB C6 C C1 0.000 -0.086 4.054 -2.519
2OB H6 H H 0.000 0.251 3.130 -2.958
2OB C7 C CH2 0.000 -0.593 5.115 -3.441
2OB H71 H H 0.000 -1.565 4.785 -3.814
2OB H72 H H 0.000 0.110 5.185 -4.274
2OB C8 C CH1 0.000 -0.739 6.491 -2.775
2OB H8 H H 0.000 0.258 6.940 -2.666
2OB C9 C CH1 0.000 -1.378 6.338 -1.364
2OB H9 H H 0.000 -2.322 5.797 -1.517
2OB C10 C CT 0.000 -0.498 5.418 -0.427
2OB C19 C CH3 0.000 0.752 6.172 0.089
2OB H193 H H 0.000 1.474 5.475 0.434
2OB H192 H H 0.000 1.172 6.749 -0.696
2OB H191 H H 0.000 0.480 6.815 0.887
2OB C1 C CH2 0.000 -1.371 4.978 0.786
2OB H11 H H 0.000 -2.327 4.637 0.382
2OB H12 H H 0.000 -1.532 5.866 1.400
2OB C2 C CH2 0.000 -0.752 3.871 1.639
2OB H22 H H 0.000 -1.472 3.582 2.408
2OB H21 H H 0.000 0.150 4.262 2.115
2OB C14 C CH1 0.000 -1.607 7.420 -3.631
2OB H14 H H 0.000 -2.603 6.958 -3.689
2OB C13 C CT 0.000 -1.801 8.817 -3.010
2OB C18 C CH3 0.000 -0.479 9.592 -2.776
2OB H183 H H 0.000 -0.517 10.527 -3.276
2OB H182 H H 0.000 -0.339 9.757 -1.737
2OB H181 H H 0.000 0.338 9.029 -3.153
2OB C12 C CH2 0.000 -2.541 8.633 -1.679
2OB H121 H H 0.000 -3.525 8.207 -1.887
2OB H122 H H 0.000 -2.661 9.613 -1.212
2OB C11 C CH2 0.000 -1.768 7.702 -0.729
2OB H112 H H 0.000 -2.403 7.531 0.143
2OB H111 H H 0.000 -0.865 8.233 -0.421
2OB C15 C CH2 0.000 -1.175 7.715 -5.064
2OB H151 H H 0.000 -1.450 6.910 -5.750
2OB H152 H H 0.000 -0.103 7.904 -5.139
2OB C16 C CH2 0.000 -1.951 8.993 -5.434
2OB H161 H H 0.000 -2.708 8.786 -6.193
2OB H162 H H 0.000 -1.275 9.770 -5.798
2OB C17 C CH1 0.000 -2.640 9.474 -4.134
2OB H17 H H 0.000 -3.645 9.031 -4.104
2OB C20 C CH1 0.000 -2.797 10.986 -4.072
2OB H20 H H 0.000 -1.798 11.439 -4.144
2OB C21 C CH3 0.000 -3.412 11.396 -2.728
2OB H213 H H 0.000 -2.737 12.024 -2.204
2OB H212 H H 0.000 -4.319 11.919 -2.897
2OB H211 H H 0.000 -3.609 10.531 -2.148
2OB C22 C CH2 0.000 -3.665 11.545 -5.219
2OB H221 H H 0.000 -3.116 11.340 -6.140
2OB H222 H H 0.000 -3.717 12.624 -5.060
2OB C23 C CH2 0.000 -5.085 10.973 -5.328
2OB H231 H H 0.000 -5.610 11.226 -4.405
2OB H232 H H 0.000 -4.994 9.887 -5.408
2OB C24 C CH2 0.000 -5.869 11.511 -6.529
2OB H241 H H 0.000 -5.331 11.213 -7.431
2OB H242 H H 0.000 -5.876 12.600 -6.453
2OB C25 C CH1 0.000 -7.318 10.990 -6.597
2OB H25 H H 0.000 -7.816 11.469 -7.452
2OB C26 C CH3 0.000 -7.315 9.476 -6.830
2OB H263 H H 0.000 -8.312 9.127 -6.908
2OB H262 H H 0.000 -6.794 9.257 -7.726
2OB H261 H H 0.000 -6.836 8.994 -6.018
2OB C27 C CH3 0.000 -8.118 11.313 -5.334
2OB H273 H H 0.000 -8.223 12.363 -5.239
2OB H272 H H 0.000 -9.078 10.868 -5.399
2OB H271 H H 0.000 -7.611 10.931 -4.486
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
2OB O2 n/a C48 START
2OB C48 O2 O1 .
2OB C47 C48 C46 .
2OB H471 C47 . .
2OB H472 C47 . .
2OB C46 C47 C45 .
2OB H461 C46 . .
2OB H462 C46 . .
2OB C45 C46 C44 .
2OB H451 C45 . .
2OB H452 C45 . .
2OB C44 C45 C43 .
2OB H441 C44 . .
2OB H442 C44 . .
2OB C43 C44 C42 .
2OB H431 C43 . .
2OB H432 C43 . .
2OB C42 C43 C41 .
2OB H421 C42 . .
2OB H422 C42 . .
2OB C41 C42 C40 .
2OB H411 C41 . .
2OB H412 C41 . .
2OB C40 C41 C39 .
2OB H40 C40 . .
2OB C39 C40 C38 .
2OB H39 C39 . .
2OB C38 C39 C37 .
2OB H381 C38 . .
2OB H382 C38 . .
2OB C37 C38 C36 .
2OB H371 C37 . .
2OB H372 C37 . .
2OB C36 C37 C35 .
2OB H361 C36 . .
2OB H362 C36 . .
2OB C35 C36 C34 .
2OB H351 C35 . .
2OB H352 C35 . .
2OB C34 C35 C33 .
2OB H341 C34 . .
2OB H342 C34 . .
2OB C33 C34 C32 .
2OB H331 C33 . .
2OB H332 C33 . .
2OB C32 C33 C31 .
2OB H321 C32 . .
2OB H322 C32 . .
2OB C31 C32 H311 .
2OB H313 C31 . .
2OB H312 C31 . .
2OB H311 C31 . .
2OB O1 C48 C3 .
2OB C3 O1 C4 .
2OB H3 C3 . .
2OB C4 C3 C5 .
2OB H41 C4 . .
2OB H42 C4 . .
2OB C5 C4 C6 .
2OB C6 C5 C7 .
2OB H6 C6 . .
2OB C7 C6 C8 .
2OB H71 C7 . .
2OB H72 C7 . .
2OB C8 C7 C14 .
2OB H8 C8 . .
2OB C9 C8 C10 .
2OB H9 C9 . .
2OB C10 C9 C1 .
2OB C19 C10 H191 .
2OB H193 C19 . .
2OB H192 C19 . .
2OB H191 C19 . .
2OB C1 C10 C2 .
2OB H11 C1 . .
2OB H12 C1 . .
2OB C2 C1 H21 .
2OB H22 C2 . .
2OB H21 C2 . .
2OB C14 C8 C15 .
2OB H14 C14 . .
2OB C13 C14 C12 .
2OB C18 C13 H181 .
2OB H183 C18 . .
2OB H182 C18 . .
2OB H181 C18 . .
2OB C12 C13 C11 .
2OB H121 C12 . .
2OB H122 C12 . .
2OB C11 C12 H111 .
2OB H112 C11 . .
2OB H111 C11 . .
2OB C15 C14 C16 .
2OB H151 C15 . .
2OB H152 C15 . .
2OB C16 C15 C17 .
2OB H161 C16 . .
2OB H162 C16 . .
2OB C17 C16 C20 .
2OB H17 C17 . .
2OB C20 C17 C22 .
2OB H20 C20 . .
2OB C21 C20 H211 .
2OB H213 C21 . .
2OB H212 C21 . .
2OB H211 C21 . .
2OB C22 C20 C23 .
2OB H221 C22 . .
2OB H222 C22 . .
2OB C23 C22 C24 .
2OB H231 C23 . .
2OB H232 C23 . .
2OB C24 C23 C25 .
2OB H241 C24 . .
2OB H242 C24 . .
2OB C25 C24 C27 .
2OB H25 C25 . .
2OB C26 C25 H261 .
2OB H263 C26 . .
2OB H262 C26 . .
2OB H261 C26 . .
2OB C27 C25 H271 .
2OB H273 C27 . .
2OB H272 C27 . .
2OB H271 C27 . END
2OB C3 C2 . ADD
2OB C5 C10 . ADD
2OB C9 C11 . ADD
2OB C13 C17 . 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
2OB C48 O2 deloc 1.220 0.020
2OB C47 C48 single 1.510 0.020
2OB O1 C48 deloc 1.454 0.020
2OB C3 O1 single 1.426 0.020
2OB C4 C3 single 1.524 0.020
2OB C3 C2 single 1.524 0.020
2OB H3 C3 single 1.099 0.020
2OB C2 C1 single 1.524 0.020
2OB H21 C2 single 1.092 0.020
2OB H22 C2 single 1.092 0.020
2OB C5 C4 single 1.510 0.020
2OB H41 C4 single 1.092 0.020
2OB H42 C4 single 1.092 0.020
2OB C6 C5 double 1.340 0.020
2OB C5 C10 single 1.507 0.020
2OB C1 C10 single 1.524 0.020
2OB C19 C10 single 1.524 0.020
2OB C10 C9 single 1.524 0.020
2OB C9 C8 single 1.524 0.020
2OB C9 C11 single 1.524 0.020
2OB H9 C9 single 1.099 0.020
2OB C11 C12 single 1.524 0.020
2OB H111 C11 single 1.092 0.020
2OB H112 C11 single 1.092 0.020
2OB C12 C13 single 1.524 0.020
2OB H121 C12 single 1.092 0.020
2OB H122 C12 single 1.092 0.020
2OB C13 C14 single 1.524 0.020
2OB C18 C13 single 1.524 0.020
2OB C13 C17 single 1.524 0.020
2OB H181 C18 single 1.059 0.020
2OB H182 C18 single 1.059 0.020
2OB H183 C18 single 1.059 0.020
2OB C17 C16 single 1.524 0.020
2OB C20 C17 single 1.524 0.020
2OB H17 C17 single 1.099 0.020
2OB C21 C20 single 1.524 0.020
2OB C22 C20 single 1.524 0.020
2OB H20 C20 single 1.099 0.020
2OB C23 C22 single 1.524 0.020
2OB H221 C22 single 1.092 0.020
2OB H222 C22 single 1.092 0.020
2OB C24 C23 single 1.524 0.020
2OB H231 C23 single 1.092 0.020
2OB H232 C23 single 1.092 0.020
2OB C25 C24 single 1.524 0.020
2OB H241 C24 single 1.092 0.020
2OB H242 C24 single 1.092 0.020
2OB C27 C25 single 1.524 0.020
2OB C26 C25 single 1.524 0.020
2OB H25 C25 single 1.099 0.020
2OB H271 C27 single 1.059 0.020
2OB H272 C27 single 1.059 0.020
2OB H273 C27 single 1.059 0.020
2OB H261 C26 single 1.059 0.020
2OB H262 C26 single 1.059 0.020
2OB H263 C26 single 1.059 0.020
2OB H211 C21 single 1.059 0.020
2OB H212 C21 single 1.059 0.020
2OB H213 C21 single 1.059 0.020
2OB C16 C15 single 1.524 0.020
2OB H161 C16 single 1.092 0.020
2OB H162 C16 single 1.092 0.020
2OB C15 C14 single 1.524 0.020
2OB H151 C15 single 1.092 0.020
2OB H152 C15 single 1.092 0.020
2OB C14 C8 single 1.524 0.020
2OB H14 C14 single 1.099 0.020
2OB C8 C7 single 1.524 0.020
2OB H8 C8 single 1.099 0.020
2OB C7 C6 single 1.510 0.020
2OB H71 C7 single 1.092 0.020
2OB H72 C7 single 1.092 0.020
2OB H6 C6 single 1.077 0.020
2OB H191 C19 single 1.059 0.020
2OB H192 C19 single 1.059 0.020
2OB H193 C19 single 1.059 0.020
2OB H11 C1 single 1.092 0.020
2OB H12 C1 single 1.092 0.020
2OB C46 C47 single 1.524 0.020
2OB H471 C47 single 1.092 0.020
2OB H472 C47 single 1.092 0.020
2OB C45 C46 single 1.524 0.020
2OB H461 C46 single 1.092 0.020
2OB H462 C46 single 1.092 0.020
2OB C44 C45 single 1.524 0.020
2OB H451 C45 single 1.092 0.020
2OB H452 C45 single 1.092 0.020
2OB C43 C44 single 1.524 0.020
2OB H441 C44 single 1.092 0.020
2OB H442 C44 single 1.092 0.020
2OB C42 C43 single 1.524 0.020
2OB H431 C43 single 1.092 0.020
2OB H432 C43 single 1.092 0.020
2OB C41 C42 single 1.524 0.020
2OB H421 C42 single 1.092 0.020
2OB H422 C42 single 1.092 0.020
2OB C40 C41 single 1.510 0.020
2OB H411 C41 single 1.092 0.020
2OB H412 C41 single 1.092 0.020
2OB C39 C40 double 1.330 0.020
2OB H40 C40 single 1.077 0.020
2OB C38 C39 single 1.510 0.020
2OB H39 C39 single 1.077 0.020
2OB C37 C38 single 1.524 0.020
2OB H381 C38 single 1.092 0.020
2OB H382 C38 single 1.092 0.020
2OB C36 C37 single 1.524 0.020
2OB H371 C37 single 1.092 0.020
2OB H372 C37 single 1.092 0.020
2OB C35 C36 single 1.524 0.020
2OB H361 C36 single 1.092 0.020
2OB H362 C36 single 1.092 0.020
2OB C34 C35 single 1.524 0.020
2OB H351 C35 single 1.092 0.020
2OB H352 C35 single 1.092 0.020
2OB C33 C34 single 1.524 0.020
2OB H341 C34 single 1.092 0.020
2OB H342 C34 single 1.092 0.020
2OB C32 C33 single 1.524 0.020
2OB H331 C33 single 1.092 0.020
2OB H332 C33 single 1.092 0.020
2OB C31 C32 single 1.513 0.020
2OB H321 C32 single 1.092 0.020
2OB H322 C32 single 1.092 0.020
2OB H311 C31 single 1.059 0.020
2OB H312 C31 single 1.059 0.020
2OB H313 C31 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
2OB O2 C48 C47 120.500 3.000
2OB O2 C48 O1 119.000 3.000
2OB C47 C48 O1 120.000 3.000
2OB C48 C47 H471 109.470 3.000
2OB C48 C47 H472 109.470 3.000
2OB C48 C47 C46 109.470 3.000
2OB H471 C47 H472 107.900 3.000
2OB H471 C47 C46 109.470 3.000
2OB H472 C47 C46 109.470 3.000
2OB C47 C46 H461 109.470 3.000
2OB C47 C46 H462 109.470 3.000
2OB C47 C46 C45 111.000 3.000
2OB H461 C46 H462 107.900 3.000
2OB H461 C46 C45 109.470 3.000
2OB H462 C46 C45 109.470 3.000
2OB C46 C45 H451 109.470 3.000
2OB C46 C45 H452 109.470 3.000
2OB C46 C45 C44 111.000 3.000
2OB H451 C45 H452 107.900 3.000
2OB H451 C45 C44 109.470 3.000
2OB H452 C45 C44 109.470 3.000
2OB C45 C44 H441 109.470 3.000
2OB C45 C44 H442 109.470 3.000
2OB C45 C44 C43 111.000 3.000
2OB H441 C44 H442 107.900 3.000
2OB H441 C44 C43 109.470 3.000
2OB H442 C44 C43 109.470 3.000
2OB C44 C43 H431 109.470 3.000
2OB C44 C43 H432 109.470 3.000
2OB C44 C43 C42 111.000 3.000
2OB H431 C43 H432 107.900 3.000
2OB H431 C43 C42 109.470 3.000
2OB H432 C43 C42 109.470 3.000
2OB C43 C42 H421 109.470 3.000
2OB C43 C42 H422 109.470 3.000
2OB C43 C42 C41 111.000 3.000
2OB H421 C42 H422 107.900 3.000
2OB H421 C42 C41 109.470 3.000
2OB H422 C42 C41 109.470 3.000
2OB C42 C41 H411 109.470 3.000
2OB C42 C41 H412 109.470 3.000
2OB C42 C41 C40 109.470 3.000
2OB H411 C41 H412 107.900 3.000
2OB H411 C41 C40 109.470 3.000
2OB H412 C41 C40 109.470 3.000
2OB C41 C40 H40 120.000 3.000
2OB C41 C40 C39 120.000 3.000
2OB H40 C40 C39 120.000 3.000
2OB C40 C39 H39 120.000 3.000
2OB C40 C39 C38 120.000 3.000
2OB H39 C39 C38 120.000 3.000
2OB C39 C38 H381 109.470 3.000
2OB C39 C38 H382 109.470 3.000
2OB C39 C38 C37 109.470 3.000
2OB H381 C38 H382 107.900 3.000
2OB H381 C38 C37 109.470 3.000
2OB H382 C38 C37 109.470 3.000
2OB C38 C37 H371 109.470 3.000
2OB C38 C37 H372 109.470 3.000
2OB C38 C37 C36 111.000 3.000
2OB H371 C37 H372 107.900 3.000
2OB H371 C37 C36 109.470 3.000
2OB H372 C37 C36 109.470 3.000
2OB C37 C36 H361 109.470 3.000
2OB C37 C36 H362 109.470 3.000
2OB C37 C36 C35 111.000 3.000
2OB H361 C36 H362 107.900 3.000
2OB H361 C36 C35 109.470 3.000
2OB H362 C36 C35 109.470 3.000
2OB C36 C35 H351 109.470 3.000
2OB C36 C35 H352 109.470 3.000
2OB C36 C35 C34 111.000 3.000
2OB H351 C35 H352 107.900 3.000
2OB H351 C35 C34 109.470 3.000
2OB H352 C35 C34 109.470 3.000
2OB C35 C34 H341 109.470 3.000
2OB C35 C34 H342 109.470 3.000
2OB C35 C34 C33 111.000 3.000
2OB H341 C34 H342 107.900 3.000
2OB H341 C34 C33 109.470 3.000
2OB H342 C34 C33 109.470 3.000
2OB C34 C33 H331 109.470 3.000
2OB C34 C33 H332 109.470 3.000
2OB C34 C33 C32 111.000 3.000
2OB H331 C33 H332 107.900 3.000
2OB H331 C33 C32 109.470 3.000
2OB H332 C33 C32 109.470 3.000
2OB C33 C32 H321 109.470 3.000
2OB C33 C32 H322 109.470 3.000
2OB C33 C32 C31 111.000 3.000
2OB H321 C32 H322 107.900 3.000
2OB H321 C32 C31 109.470 3.000
2OB H322 C32 C31 109.470 3.000
2OB C32 C31 H313 109.470 3.000
2OB C32 C31 H312 109.470 3.000
2OB C32 C31 H311 109.470 3.000
2OB H313 C31 H312 109.470 3.000
2OB H313 C31 H311 109.470 3.000
2OB H312 C31 H311 109.470 3.000
2OB C48 O1 C3 111.800 3.000
2OB O1 C3 H3 109.470 3.000
2OB O1 C3 C4 109.470 3.000
2OB O1 C3 C2 109.470 3.000
2OB H3 C3 C4 108.340 3.000
2OB H3 C3 C2 108.340 3.000
2OB C4 C3 C2 109.470 3.000
2OB C3 C4 H41 109.470 3.000
2OB C3 C4 H42 109.470 3.000
2OB C3 C4 C5 109.470 3.000
2OB H41 C4 H42 107.900 3.000
2OB H41 C4 C5 109.470 3.000
2OB H42 C4 C5 109.470 3.000
2OB C4 C5 C6 120.000 3.000
2OB C4 C5 C10 120.000 3.000
2OB C6 C5 C10 120.000 3.000
2OB C5 C6 H6 120.000 3.000
2OB C5 C6 C7 120.500 3.000
2OB H6 C6 C7 120.000 3.000
2OB C6 C7 H71 109.470 3.000
2OB C6 C7 H72 109.470 3.000
2OB C6 C7 C8 109.470 3.000
2OB H71 C7 H72 107.900 3.000
2OB H71 C7 C8 109.470 3.000
2OB H72 C7 C8 109.470 3.000
2OB C7 C8 H8 108.340 3.000
2OB C7 C8 C9 111.000 3.000
2OB C7 C8 C14 111.000 3.000
2OB H8 C8 C9 108.340 3.000
2OB H8 C8 C14 108.340 3.000
2OB C9 C8 C14 111.000 3.000
2OB C8 C9 H9 108.340 3.000
2OB C8 C9 C10 111.000 3.000
2OB C8 C9 C11 111.000 3.000
2OB H9 C9 C10 108.340 3.000
2OB H9 C9 C11 108.340 3.000
2OB C10 C9 C11 111.000 3.000
2OB C9 C10 C19 111.000 3.000
2OB C9 C10 C1 111.000 3.000
2OB C9 C10 C5 109.470 3.000
2OB C19 C10 C1 111.000 3.000
2OB C19 C10 C5 109.470 3.000
2OB C1 C10 C5 109.470 3.000
2OB C10 C19 H193 109.470 3.000
2OB C10 C19 H192 109.470 3.000
2OB C10 C19 H191 109.470 3.000
2OB H193 C19 H192 109.470 3.000
2OB H193 C19 H191 109.470 3.000
2OB H192 C19 H191 109.470 3.000
2OB C10 C1 H11 109.470 3.000
2OB C10 C1 H12 109.470 3.000
2OB C10 C1 C2 111.000 3.000
2OB H11 C1 H12 107.900 3.000
2OB H11 C1 C2 109.470 3.000
2OB H12 C1 C2 109.470 3.000
2OB C1 C2 H22 109.470 3.000
2OB C1 C2 H21 109.470 3.000
2OB C1 C2 C3 111.000 3.000
2OB H22 C2 H21 107.900 3.000
2OB H22 C2 C3 109.470 3.000
2OB H21 C2 C3 109.470 3.000
2OB C8 C14 H14 108.340 3.000
2OB C8 C14 C13 111.000 3.000
2OB C8 C14 C15 111.000 3.000
2OB H14 C14 C13 108.340 3.000
2OB H14 C14 C15 108.340 3.000
2OB C13 C14 C15 111.000 3.000
2OB C14 C13 C18 111.000 3.000
2OB C14 C13 C12 111.000 3.000
2OB C14 C13 C17 111.000 3.000
2OB C18 C13 C12 111.000 3.000
2OB C18 C13 C17 111.000 3.000
2OB C12 C13 C17 111.000 3.000
2OB C13 C18 H183 109.470 3.000
2OB C13 C18 H182 109.470 3.000
2OB C13 C18 H181 109.470 3.000
2OB H183 C18 H182 109.470 3.000
2OB H183 C18 H181 109.470 3.000
2OB H182 C18 H181 109.470 3.000
2OB C13 C12 H121 109.470 3.000
2OB C13 C12 H122 109.470 3.000
2OB C13 C12 C11 111.000 3.000
2OB H121 C12 H122 107.900 3.000
2OB H121 C12 C11 109.470 3.000
2OB H122 C12 C11 109.470 3.000
2OB C12 C11 H112 109.470 3.000
2OB C12 C11 H111 109.470 3.000
2OB C12 C11 C9 111.000 3.000
2OB H112 C11 H111 107.900 3.000
2OB H112 C11 C9 109.470 3.000
2OB H111 C11 C9 109.470 3.000
2OB C14 C15 H151 109.470 3.000
2OB C14 C15 H152 109.470 3.000
2OB C14 C15 C16 111.000 3.000
2OB H151 C15 H152 107.900 3.000
2OB H151 C15 C16 109.470 3.000
2OB H152 C15 C16 109.470 3.000
2OB C15 C16 H161 109.470 3.000
2OB C15 C16 H162 109.470 3.000
2OB C15 C16 C17 111.000 3.000
2OB H161 C16 H162 107.900 3.000
2OB H161 C16 C17 109.470 3.000
2OB H162 C16 C17 109.470 3.000
2OB C16 C17 H17 108.340 3.000
2OB C16 C17 C20 111.000 3.000
2OB C16 C17 C13 111.000 3.000
2OB H17 C17 C20 108.340 3.000
2OB H17 C17 C13 108.340 3.000
2OB C20 C17 C13 111.000 3.000
2OB C17 C20 H20 108.340 3.000
2OB C17 C20 C21 111.000 3.000
2OB C17 C20 C22 111.000 3.000
2OB H20 C20 C21 108.340 3.000
2OB H20 C20 C22 108.340 3.000
2OB C21 C20 C22 111.000 3.000
2OB C20 C21 H213 109.470 3.000
2OB C20 C21 H212 109.470 3.000
2OB C20 C21 H211 109.470 3.000
2OB H213 C21 H212 109.470 3.000
2OB H213 C21 H211 109.470 3.000
2OB H212 C21 H211 109.470 3.000
2OB C20 C22 H221 109.470 3.000
2OB C20 C22 H222 109.470 3.000
2OB C20 C22 C23 111.000 3.000
2OB H221 C22 H222 107.900 3.000
2OB H221 C22 C23 109.470 3.000
2OB H222 C22 C23 109.470 3.000
2OB C22 C23 H231 109.470 3.000
2OB C22 C23 H232 109.470 3.000
2OB C22 C23 C24 111.000 3.000
2OB H231 C23 H232 107.900 3.000
2OB H231 C23 C24 109.470 3.000
2OB H232 C23 C24 109.470 3.000
2OB C23 C24 H241 109.470 3.000
2OB C23 C24 H242 109.470 3.000
2OB C23 C24 C25 111.000 3.000
2OB H241 C24 H242 107.900 3.000
2OB H241 C24 C25 109.470 3.000
2OB H242 C24 C25 109.470 3.000
2OB C24 C25 H25 108.340 3.000
2OB C24 C25 C26 111.000 3.000
2OB C24 C25 C27 111.000 3.000
2OB H25 C25 C26 108.340 3.000
2OB H25 C25 C27 108.340 3.000
2OB C26 C25 C27 111.000 3.000
2OB C25 C26 H263 109.470 3.000
2OB C25 C26 H262 109.470 3.000
2OB C25 C26 H261 109.470 3.000
2OB H263 C26 H262 109.470 3.000
2OB H263 C26 H261 109.470 3.000
2OB H262 C26 H261 109.470 3.000
2OB C25 C27 H273 109.470 3.000
2OB C25 C27 H272 109.470 3.000
2OB C25 C27 H271 109.470 3.000
2OB H273 C27 H272 109.470 3.000
2OB H273 C27 H271 109.470 3.000
2OB H272 C27 H271 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
2OB var_1 O2 C48 C47 C46 31.899 20.000 3
2OB var_2 C48 C47 C46 C45 62.719 20.000 3
2OB var_3 C47 C46 C45 C44 -179.734 20.000 3
2OB var_4 C46 C45 C44 C43 177.592 20.000 3
2OB var_5 C45 C44 C43 C42 -57.794 20.000 3
2OB var_6 C44 C43 C42 C41 -179.864 20.000 3
2OB var_7 C43 C42 C41 C40 -176.657 20.000 3
2OB var_8 C42 C41 C40 C39 117.453 20.000 1
2OB CONST_1 C41 C40 C39 C38 0.045 0.000 0
2OB var_9 C40 C39 C38 C37 -178.446 20.000 1
2OB var_10 C39 C38 C37 C36 179.243 20.000 3
2OB var_11 C38 C37 C36 C35 178.670 20.000 3
2OB var_12 C37 C36 C35 C34 -176.409 20.000 3
2OB var_13 C36 C35 C34 C33 176.386 20.000 3
2OB var_14 C35 C34 C33 C32 -177.320 20.000 3
2OB var_15 C34 C33 C32 C31 -176.352 20.000 3
2OB var_16 C33 C32 C31 H311 60.549 20.000 3
2OB var_17 O2 C48 O1 C3 -29.947 20.000 1
2OB var_18 C48 O1 C3 C4 -57.950 20.000 1
2OB var_19 O1 C3 C2 C1 180.000 20.000 3
2OB var_20 O1 C3 C4 C5 180.000 20.000 3
2OB var_21 C3 C4 C5 C6 -120.000 20.000 3
2OB var_22 C4 C5 C10 C9 180.000 20.000 1
2OB var_23 C4 C5 C6 C7 180.000 20.000 1
2OB var_24 C5 C6 C7 C8 0.000 20.000 1
2OB var_25 C6 C7 C8 C14 -150.000 20.000 3
2OB var_26 C7 C8 C9 C10 60.000 20.000 3
2OB var_27 C8 C9 C11 C12 60.000 20.000 3
2OB var_28 C8 C9 C10 C1 -150.000 20.000 1
2OB var_29 C9 C10 C19 H191 78.621 20.000 1
2OB var_30 C9 C10 C1 C2 180.000 20.000 1
2OB var_31 C10 C1 C2 C3 -60.000 20.000 3
2OB var_32 C7 C8 C14 C15 -60.000 20.000 3
2OB var_33 C8 C14 C13 C12 -60.000 20.000 1
2OB var_34 C14 C13 C17 C16 -30.000 20.000 1
2OB var_35 C14 C13 C18 H181 3.682 20.000 1
2OB var_36 C14 C13 C12 C11 60.000 20.000 1
2OB var_37 C13 C12 C11 C9 -60.000 20.000 3
2OB var_38 C8 C14 C15 C16 -150.000 20.000 3
2OB var_39 C14 C15 C16 C17 0.000 20.000 3
2OB var_40 C15 C16 C17 C20 150.000 20.000 3
2OB var_41 C16 C17 C20 C22 60.958 20.000 3
2OB var_42 C17 C20 C21 H211 -1.074 20.000 3
2OB var_43 C17 C20 C22 C23 57.279 20.000 3
2OB var_44 C20 C22 C23 C24 -176.918 20.000 3
2OB var_45 C22 C23 C24 C25 -177.087 20.000 3
2OB var_46 C23 C24 C25 C27 57.295 20.000 3
2OB var_47 C24 C25 C26 H261 61.850 20.000 3
2OB var_48 C24 C25 C27 H271 -55.492 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
2OB chir_01 C3 O1 C2 C4 negativ
2OB chir_02 C10 C5 C9 C19 positiv
2OB chir_03 C9 C10 C11 C8 negativ
2OB chir_04 C13 C12 C18 C17 positiv
2OB chir_05 C17 C13 C20 C16 negativ
2OB chir_06 C20 C17 C22 C21 negativ
2OB chir_07 C25 C24 C27 C26 positiv
2OB chir_08 C14 C13 C15 C8 negativ
2OB chir_09 C8 C9 C14 C7 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
2OB plan-1 C48 0.020
2OB plan-1 O2 0.020
2OB plan-1 O1 0.020
2OB plan-1 C47 0.020
2OB plan-2 C5 0.020
2OB plan-2 C4 0.020
2OB plan-2 C10 0.020
2OB plan-2 C6 0.020
2OB plan-2 H6 0.020
2OB plan-3 C6 0.020
2OB plan-3 C5 0.020
2OB plan-3 C7 0.020
2OB plan-3 H6 0.020
2OB plan-4 C40 0.020
2OB plan-4 C41 0.020
2OB plan-4 C39 0.020
2OB plan-4 H40 0.020
2OB plan-4 C38 0.020
2OB plan-4 H39 0.020
# ------------------------------------------------------
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