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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
OTK OTK '"(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-' non-polymer 74 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OTK
#
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
OTK O12 O O -0.500 0.000 0.000 0.000
OTK C12 C C 0.000 -1.107 0.579 0.076
OTK O5 O O2 -0.500 -1.641 1.018 1.118
OTK C11 C CT 0.000 -2.037 0.873 -1.074
OTK O11 O OH1 0.000 -2.039 -0.210 -2.006
OTK HO11 H H 0.000 -1.164 -0.289 -2.410
OTK C34 C CH3 0.000 -1.636 2.175 -1.770
OTK H34B H H 0.000 -0.683 2.058 -2.218
OTK H34A H H 0.000 -2.349 2.412 -2.516
OTK H34 H H 0.000 -1.597 2.959 -1.058
OTK C7 C CT 0.000 -3.413 1.016 -0.419
OTK O6 O OH1 0.000 -3.935 2.318 -0.695
OTK HO6 H H 0.000 -4.124 2.396 -1.639
OTK C8 C CH1 0.000 -4.406 -0.031 -0.874
OTK H8 H H 0.000 -4.813 0.293 -1.842
OTK O7 O O2 -0.500 -3.740 -1.354 -1.083
OTK C27 C C 0.000 -4.178 -2.148 -1.945
OTK C28 C CH2 0.000 -3.505 -3.480 -2.153
OTK H28 H H 0.000 -3.538 -4.053 -1.224
OTK H28A H H 0.000 -2.464 -3.319 -2.444
OTK C29 C CH2 0.000 -4.231 -4.252 -3.257
OTK H29 H H 0.000 -4.197 -3.677 -4.184
OTK H29A H H 0.000 -5.271 -4.410 -2.965
OTK C30 C CH3 0.000 -3.548 -5.604 -3.468
OTK H30B H H 0.000 -2.538 -5.453 -3.752
OTK H30A H H 0.000 -3.579 -6.164 -2.568
OTK H30 H H 0.000 -4.050 -6.141 -4.232
OTK O8 O O -0.500 -5.174 -1.836 -2.633
OTK C9 C CH2 0.000 -5.586 -0.234 0.079
OTK H9 H H 0.000 -5.275 -0.846 0.928
OTK H9A H H 0.000 -6.405 -0.730 -0.445
OTK C10 C CT 0.000 -6.065 1.172 0.591
OTK C31 C CH3 0.000 -7.580 1.136 0.793
OTK H31B H H 0.000 -8.052 0.851 -0.112
OTK H31A H H 0.000 -7.820 0.436 1.551
OTK H31 H H 0.000 -7.922 2.097 1.080
OTK O9 O O2 -0.500 -5.789 2.155 -0.504
OTK C32 C C 0.000 -6.257 1.967 -1.649
OTK C33 C CH3 0.000 -5.978 2.958 -2.748
OTK H33B H H 0.000 -6.789 2.967 -3.431
OTK H33A H H 0.000 -5.857 3.924 -2.332
OTK H33 H H 0.000 -5.092 2.681 -3.259
OTK O10 O O -0.500 -6.956 0.955 -1.880
OTK C1 C CH1 0.000 -5.409 1.584 1.895
OTK H1 H H 0.000 -5.947 2.448 2.309
OTK C6 C CH1 0.000 -3.118 0.898 1.062
OTK H6 H H 0.000 -3.392 -0.116 1.387
OTK C5 C CH1 0.000 -3.920 1.891 1.880
OTK H5 H H 0.000 -3.749 2.911 1.507
OTK C4 C CH1 0.000 -3.511 1.794 3.365
OTK H4 H H 0.000 -2.509 1.352 3.455
OTK C26 C CH3 0.000 -3.538 3.179 4.014
OTK H26B H H 0.000 -2.832 3.808 3.536
OTK H26A H H 0.000 -4.507 3.598 3.915
OTK H26 H H 0.000 -3.295 3.093 5.042
OTK C3 C CH1 0.000 -4.552 0.882 4.020
OTK H3 H H 0.000 -5.130 1.463 4.752
OTK C2 C CH2 0.000 -5.486 0.422 2.896
OTK H2A H H 0.000 -6.518 0.296 3.231
OTK H2 H H 0.000 -5.146 -0.497 2.415
OTK O3 O O2 -0.500 -3.945 -0.304 4.705
OTK C21 C C 0.000 -4.512 -0.823 5.692
OTK O4 O O -0.500 -5.592 -0.350 6.111
OTK C22 C C 0.000 -3.910 -1.986 6.358
OTK C23 C CH3 0.000 -2.609 -2.554 5.852
OTK H23B H H 0.000 -2.577 -3.595 6.048
OTK H23A H H 0.000 -2.533 -2.390 4.808
OTK H23 H H 0.000 -1.800 -2.079 6.343
OTK C24 C C1 0.000 -4.514 -2.537 7.408
OTK H24 H H 0.000 -4.074 -3.391 7.896
OTK C25 C CH3 0.000 -5.814 -1.968 7.914
OTK H25B H H 0.000 -6.144 -2.530 8.749
OTK H25A H H 0.000 -5.669 -0.960 8.201
OTK H25 H H 0.000 -6.542 -2.016 7.146
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
OTK O12 n/a C12 START
OTK C12 O12 C11 .
OTK O5 C12 . .
OTK C11 C12 C7 .
OTK O11 C11 HO11 .
OTK HO11 O11 . .
OTK C34 C11 H34 .
OTK H34B C34 . .
OTK H34A C34 . .
OTK H34 C34 . .
OTK C7 C11 C6 .
OTK O6 C7 HO6 .
OTK HO6 O6 . .
OTK C8 C7 C9 .
OTK H8 C8 . .
OTK O7 C8 C27 .
OTK C27 O7 O8 .
OTK C28 C27 C29 .
OTK H28 C28 . .
OTK H28A C28 . .
OTK C29 C28 C30 .
OTK H29 C29 . .
OTK H29A C29 . .
OTK C30 C29 H30 .
OTK H30B C30 . .
OTK H30A C30 . .
OTK H30 C30 . .
OTK O8 C27 . .
OTK C9 C8 C10 .
OTK H9 C9 . .
OTK H9A C9 . .
OTK C10 C9 C1 .
OTK C31 C10 H31 .
OTK H31B C31 . .
OTK H31A C31 . .
OTK H31 C31 . .
OTK O9 C10 C32 .
OTK C32 O9 O10 .
OTK C33 C32 H33 .
OTK H33B C33 . .
OTK H33A C33 . .
OTK H33 C33 . .
OTK O10 C32 . .
OTK C1 C10 H1 .
OTK H1 C1 . .
OTK C6 C7 C5 .
OTK H6 C6 . .
OTK C5 C6 C4 .
OTK H5 C5 . .
OTK C4 C5 C3 .
OTK H4 C4 . .
OTK C26 C4 H26 .
OTK H26B C26 . .
OTK H26A C26 . .
OTK H26 C26 . .
OTK C3 C4 O3 .
OTK H3 C3 . .
OTK C2 C3 H2 .
OTK H2A C2 . .
OTK H2 C2 . .
OTK O3 C3 C21 .
OTK C21 O3 C22 .
OTK O4 C21 . .
OTK C22 C21 C24 .
OTK C23 C22 H23 .
OTK H23B C23 . .
OTK H23A C23 . .
OTK H23 C23 . .
OTK C24 C22 C25 .
OTK H24 C24 . .
OTK C25 C24 H25 .
OTK H25B C25 . .
OTK H25A C25 . .
OTK H25 C25 . END
OTK C1 C2 . ADD
OTK C1 C5 . ADD
OTK O5 C6 . 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
OTK C1 C2 single 1.524 0.020
OTK C1 C5 single 1.524 0.020
OTK C1 C10 single 1.524 0.020
OTK C2 C3 single 1.524 0.020
OTK O3 C3 single 1.426 0.020
OTK C3 C4 single 1.524 0.020
OTK C21 O3 deloc 1.454 0.020
OTK C4 C5 single 1.524 0.020
OTK C26 C4 single 1.524 0.020
OTK O4 C21 deloc 1.220 0.020
OTK C5 C6 single 1.524 0.020
OTK O5 C6 single 1.426 0.020
OTK O5 C12 deloc 1.454 0.020
OTK C6 C7 single 1.524 0.020
OTK O6 C7 single 1.432 0.020
OTK C8 C7 single 1.524 0.020
OTK C7 C11 single 1.524 0.020
OTK O7 C8 single 1.426 0.020
OTK C27 O7 deloc 1.454 0.020
OTK C9 C8 single 1.524 0.020
OTK O8 C27 deloc 1.220 0.020
OTK C10 C9 single 1.524 0.020
OTK O9 C10 single 1.426 0.020
OTK C32 O9 deloc 1.454 0.020
OTK C31 C10 single 1.524 0.020
OTK O10 C32 deloc 1.220 0.020
OTK O11 C11 single 1.432 0.020
OTK C11 C12 single 1.507 0.020
OTK C34 C11 single 1.524 0.020
OTK C12 O12 deloc 1.220 0.020
OTK C22 C21 single 1.460 0.020
OTK C23 C22 single 1.500 0.020
OTK C24 C22 double 1.340 0.020
OTK C25 C24 single 1.510 0.020
OTK C28 C27 single 1.510 0.020
OTK C29 C28 single 1.524 0.020
OTK C30 C29 single 1.513 0.020
OTK C33 C32 single 1.500 0.020
OTK H1 C1 single 1.099 0.020
OTK H2 C2 single 1.092 0.020
OTK H2A C2 single 1.092 0.020
OTK H3 C3 single 1.099 0.020
OTK H4 C4 single 1.099 0.020
OTK H5 C5 single 1.099 0.020
OTK H6 C6 single 1.099 0.020
OTK HO6 O6 single 0.967 0.020
OTK H8 C8 single 1.099 0.020
OTK H9 C9 single 1.092 0.020
OTK H9A C9 single 1.092 0.020
OTK HO11 O11 single 0.967 0.020
OTK H23 C23 single 1.059 0.020
OTK H23A C23 single 1.059 0.020
OTK H23B C23 single 1.059 0.020
OTK H24 C24 single 1.077 0.020
OTK H25 C25 single 1.059 0.020
OTK H25A C25 single 1.059 0.020
OTK H25B C25 single 1.059 0.020
OTK H26 C26 single 1.059 0.020
OTK H26A C26 single 1.059 0.020
OTK H26B C26 single 1.059 0.020
OTK H28 C28 single 1.092 0.020
OTK H28A C28 single 1.092 0.020
OTK H29 C29 single 1.092 0.020
OTK H29A C29 single 1.092 0.020
OTK H30 C30 single 1.059 0.020
OTK H30A C30 single 1.059 0.020
OTK H30B C30 single 1.059 0.020
OTK H31 C31 single 1.059 0.020
OTK H31A C31 single 1.059 0.020
OTK H31B C31 single 1.059 0.020
OTK H33 C33 single 1.059 0.020
OTK H33A C33 single 1.059 0.020
OTK H33B C33 single 1.059 0.020
OTK H34 C34 single 1.059 0.020
OTK H34A C34 single 1.059 0.020
OTK H34B C34 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
OTK O12 C12 O5 119.000 3.000
OTK O12 C12 C11 120.500 3.000
OTK O5 C12 C11 120.000 3.000
OTK C12 O5 C6 111.800 3.000
OTK C12 C11 O11 109.470 3.000
OTK C12 C11 C34 109.470 3.000
OTK C12 C11 C7 111.000 3.000
OTK O11 C11 C34 109.470 3.000
OTK O11 C11 C7 109.470 3.000
OTK C34 C11 C7 111.000 3.000
OTK C11 O11 HO11 109.470 3.000
OTK C11 C34 H34B 109.470 3.000
OTK C11 C34 H34A 109.470 3.000
OTK C11 C34 H34 109.470 3.000
OTK H34B C34 H34A 109.470 3.000
OTK H34B C34 H34 109.470 3.000
OTK H34A C34 H34 109.470 3.000
OTK C11 C7 O6 109.470 3.000
OTK C11 C7 C8 111.000 3.000
OTK C11 C7 C6 111.000 3.000
OTK O6 C7 C8 109.470 3.000
OTK O6 C7 C6 109.470 3.000
OTK C8 C7 C6 111.000 3.000
OTK C7 O6 HO6 109.470 3.000
OTK C7 C8 H8 108.340 3.000
OTK C7 C8 O7 109.470 3.000
OTK C7 C8 C9 111.000 3.000
OTK H8 C8 O7 109.470 3.000
OTK H8 C8 C9 108.340 3.000
OTK O7 C8 C9 109.470 3.000
OTK C8 O7 C27 111.800 3.000
OTK O7 C27 C28 120.000 3.000
OTK O7 C27 O8 119.000 3.000
OTK C28 C27 O8 120.500 3.000
OTK C27 C28 H28 109.470 3.000
OTK C27 C28 H28A 109.470 3.000
OTK C27 C28 C29 109.470 3.000
OTK H28 C28 H28A 107.900 3.000
OTK H28 C28 C29 109.470 3.000
OTK H28A C28 C29 109.470 3.000
OTK C28 C29 H29 109.470 3.000
OTK C28 C29 H29A 109.470 3.000
OTK C28 C29 C30 111.000 3.000
OTK H29 C29 H29A 107.900 3.000
OTK H29 C29 C30 109.470 3.000
OTK H29A C29 C30 109.470 3.000
OTK C29 C30 H30B 109.470 3.000
OTK C29 C30 H30A 109.470 3.000
OTK C29 C30 H30 109.470 3.000
OTK H30B C30 H30A 109.470 3.000
OTK H30B C30 H30 109.470 3.000
OTK H30A C30 H30 109.470 3.000
OTK C8 C9 H9 109.470 3.000
OTK C8 C9 H9A 109.470 3.000
OTK C8 C9 C10 111.000 3.000
OTK H9 C9 H9A 107.900 3.000
OTK H9 C9 C10 109.470 3.000
OTK H9A C9 C10 109.470 3.000
OTK C9 C10 O9 109.470 3.000
OTK C9 C10 C31 111.000 3.000
OTK C9 C10 C1 111.000 3.000
OTK O9 C10 C31 109.470 3.000
OTK O9 C10 C1 109.470 3.000
OTK C31 C10 C1 111.000 3.000
OTK C10 O9 C32 120.000 3.000
OTK O9 C32 C33 120.000 3.000
OTK O9 C32 O10 119.000 3.000
OTK C33 C32 O10 123.000 3.000
OTK C32 C33 H33B 109.470 3.000
OTK C32 C33 H33A 109.470 3.000
OTK C32 C33 H33 109.470 3.000
OTK H33B C33 H33A 109.470 3.000
OTK H33B C33 H33 109.470 3.000
OTK H33A C33 H33 109.470 3.000
OTK C10 C31 H31B 109.470 3.000
OTK C10 C31 H31A 109.470 3.000
OTK C10 C31 H31 109.470 3.000
OTK H31B C31 H31A 109.470 3.000
OTK H31B C31 H31 109.470 3.000
OTK H31A C31 H31 109.470 3.000
OTK C10 C1 H1 108.340 3.000
OTK C10 C1 C2 111.000 3.000
OTK C10 C1 C5 111.000 3.000
OTK C2 C1 C5 111.000 3.000
OTK H1 C1 C2 108.340 3.000
OTK H1 C1 C5 108.340 3.000
OTK C7 C6 H6 108.340 3.000
OTK C7 C6 C5 111.000 3.000
OTK C7 C6 O5 109.470 3.000
OTK H6 C6 C5 108.340 3.000
OTK H6 C6 O5 109.470 3.000
OTK C5 C6 O5 109.470 3.000
OTK C6 C5 H5 108.340 3.000
OTK C6 C5 C4 111.000 3.000
OTK C6 C5 C1 111.000 3.000
OTK H5 C5 C4 108.340 3.000
OTK H5 C5 C1 108.340 3.000
OTK C4 C5 C1 111.000 3.000
OTK C5 C4 H4 108.340 3.000
OTK C5 C4 C26 111.000 3.000
OTK C5 C4 C3 111.000 3.000
OTK H4 C4 C26 108.340 3.000
OTK H4 C4 C3 108.340 3.000
OTK C26 C4 C3 111.000 3.000
OTK C4 C26 H26B 109.470 3.000
OTK C4 C26 H26A 109.470 3.000
OTK C4 C26 H26 109.470 3.000
OTK H26B C26 H26A 109.470 3.000
OTK H26B C26 H26 109.470 3.000
OTK H26A C26 H26 109.470 3.000
OTK C4 C3 H3 108.340 3.000
OTK C4 C3 C2 111.000 3.000
OTK C4 C3 O3 109.470 3.000
OTK H3 C3 C2 108.340 3.000
OTK H3 C3 O3 109.470 3.000
OTK C2 C3 O3 109.470 3.000
OTK C3 C2 H2A 109.470 3.000
OTK C3 C2 H2 109.470 3.000
OTK C3 C2 C1 111.000 3.000
OTK H2A C2 H2 107.900 3.000
OTK H2A C2 C1 109.470 3.000
OTK H2 C2 C1 109.470 3.000
OTK C3 O3 C21 111.800 3.000
OTK O3 C21 O4 119.000 3.000
OTK O3 C21 C22 120.000 3.000
OTK O4 C21 C22 120.500 3.000
OTK C21 C22 C23 120.000 3.000
OTK C21 C22 C24 120.000 3.000
OTK C23 C22 C24 120.000 3.000
OTK C22 C23 H23B 109.470 3.000
OTK C22 C23 H23A 109.470 3.000
OTK C22 C23 H23 109.470 3.000
OTK H23B C23 H23A 109.470 3.000
OTK H23B C23 H23 109.470 3.000
OTK H23A C23 H23 109.470 3.000
OTK C22 C24 H24 120.000 3.000
OTK C22 C24 C25 120.500 3.000
OTK H24 C24 C25 120.000 3.000
OTK C24 C25 H25B 109.470 3.000
OTK C24 C25 H25A 109.470 3.000
OTK C24 C25 H25 109.470 3.000
OTK H25B C25 H25A 109.470 3.000
OTK H25B C25 H25 109.470 3.000
OTK H25A C25 H25 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
OTK var_1 O12 C12 O5 C6 -150.000 20.000 1
OTK var_2 C12 O5 C6 C7 -30.000 20.000 1
OTK var_3 O12 C12 C11 C7 150.000 20.000 1
OTK var_4 C12 C11 O11 HO11 -65.073 20.000 1
OTK var_5 C12 C11 C34 H34 -54.883 20.000 1
OTK var_6 C12 C11 C7 C6 0.000 20.000 1
OTK var_7 C11 C7 O6 HO6 67.208 20.000 1
OTK var_8 C11 C7 C8 C9 159.557 20.000 1
OTK var_9 C7 C8 O7 C27 -149.450 20.000 1
OTK var_10 C8 O7 C27 O8 -0.008 20.000 1
OTK var_11 O7 C27 C28 C29 -179.970 20.000 3
OTK var_12 C27 C28 C29 C30 -179.975 20.000 3
OTK var_13 C28 C29 C30 H30 179.951 20.000 3
OTK var_14 C7 C8 C9 C10 41.381 20.000 3
OTK var_15 C8 C9 C10 C1 -92.732 20.000 1
OTK var_16 C9 C10 O9 C32 55.719 20.000 1
OTK var_17 C10 O9 C32 O10 -0.027 20.000 1
OTK var_18 O9 C32 C33 H33 90.012 20.000 1
OTK var_19 C9 C10 C31 H31 -176.500 20.000 1
OTK var_20 C9 C10 C1 C2 -48.046 20.000 1
OTK var_21 C10 C1 C2 C3 180.000 20.000 3
OTK var_22 C10 C1 C5 C6 -30.000 20.000 3
OTK var_23 C11 C7 C6 C5 150.000 20.000 1
OTK var_24 C7 C6 C5 C4 -176.175 20.000 3
OTK var_25 C6 C5 C4 C3 -90.000 20.000 3
OTK var_26 C5 C4 C26 H26 177.682 20.000 3
OTK var_27 C5 C4 C3 O3 120.000 20.000 3
OTK var_28 C4 C3 C2 C1 -30.000 20.000 3
OTK var_29 C4 C3 O3 C21 151.080 20.000 1
OTK var_30 C3 O3 C21 C22 -179.992 20.000 1
OTK var_31 O3 C21 C22 C24 179.990 20.000 1
OTK var_32 C21 C22 C23 H23 90.031 20.000 1
OTK CONST_1 C21 C22 C24 C25 -0.059 0.000 0
OTK var_33 C22 C24 C25 H25 60.052 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
OTK chir_01 C1 C2 C5 C10 negativ
OTK chir_02 C3 C2 O3 C4 negativ
OTK chir_03 C4 C3 C5 C26 negativ
OTK chir_04 C5 C1 C4 C6 negativ
OTK chir_05 C6 C5 O5 C7 positiv
OTK chir_06 C7 C6 O6 C8 positiv
OTK chir_07 C8 C7 O7 C9 negativ
OTK chir_08 C10 C1 C9 O9 positiv
OTK chir_09 C11 C7 O11 C12 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
OTK plan-1 C12 0.020
OTK plan-1 O5 0.020
OTK plan-1 C11 0.020
OTK plan-1 O12 0.020
OTK plan-2 C21 0.020
OTK plan-2 O3 0.020
OTK plan-2 O4 0.020
OTK plan-2 C22 0.020
OTK plan-3 C22 0.020
OTK plan-3 C21 0.020
OTK plan-3 C23 0.020
OTK plan-3 C24 0.020
OTK plan-3 C25 0.020
OTK plan-3 H24 0.020
OTK plan-4 C27 0.020
OTK plan-4 O7 0.020
OTK plan-4 O8 0.020
OTK plan-4 C28 0.020
OTK plan-5 C32 0.020
OTK plan-5 O9 0.020
OTK plan-5 O10 0.020
OTK plan-5 C33 0.020
# ------------------------------------------------------
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