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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
DBK DBK '"(3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyl' non-polymer 96 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBK
#
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
DBK O12 O O -0.500 0.000 0.000 0.000
DBK C12 C C 0.000 -0.857 0.131 0.902
DBK O5 O O2 -0.500 -1.268 -0.774 1.661
DBK C11 C CT 0.000 -1.580 1.421 1.265
DBK O11 O OH1 0.000 -2.030 2.093 0.086
DBK HO11 H H 0.000 -1.266 2.383 -0.430
DBK C34 C CH3 0.000 -0.671 2.336 2.089
DBK H34B H H 0.000 0.146 2.653 1.494
DBK H34A H H 0.000 -1.220 3.183 2.412
DBK H34 H H 0.000 -0.308 1.809 2.933
DBK C7 C CT 0.000 -2.773 0.949 2.105
DBK O6 O OH1 0.000 -2.509 1.306 3.463
DBK HO6 H H 0.000 -2.550 2.267 3.557
DBK C6 C CH1 0.000 -2.697 -0.560 2.010
DBK H6 H H 0.000 -3.328 -0.902 1.178
DBK C5 C C 0.000 -3.192 -1.176 3.295
DBK C4 C C 0.000 -2.793 -2.289 3.838
DBK C26 C CH3 0.000 -1.602 -3.079 3.361
DBK H26B H H 0.000 -1.751 -3.372 2.354
DBK H26A H H 0.000 -0.730 -2.480 3.428
DBK H26 H H 0.000 -1.484 -3.941 3.965
DBK C3 C CH1 0.000 -3.664 -2.693 5.000
DBK H3 H H 0.000 -3.066 -2.671 5.922
DBK O3 O O2 -0.500 -4.194 -4.080 4.793
DBK C21 C C 0.000 -3.571 -5.067 5.243
DBK C22 C C 0.000 -4.098 -6.424 5.036
DBK C24 C C1 0.000 -3.436 -7.475 5.515
DBK H24 H H 0.000 -3.821 -8.469 5.363
DBK C25 C CH3 0.000 -2.148 -7.272 6.270
DBK H25B H H 0.000 -1.444 -6.789 5.644
DBK H25A H H 0.000 -2.331 -6.674 7.124
DBK H25 H H 0.000 -1.766 -8.212 6.573
DBK C23 C CH3 0.000 -5.387 -6.626 4.281
DBK H23B H H 0.000 -5.876 -7.494 4.640
DBK H23A H H 0.000 -6.015 -5.784 4.421
DBK H23 H H 0.000 -5.179 -6.740 3.248
DBK O4 O O -0.500 -2.502 -4.901 5.870
DBK C2 C CH2 0.000 -4.779 -1.630 5.095
DBK H2A H H 0.000 -4.830 -1.161 6.080
DBK H2 H H 0.000 -5.762 -2.026 4.831
DBK C8 C CH1 0.000 -4.090 1.543 1.726
DBK H8 H H 0.000 -3.922 2.592 1.444
DBK C9 C CH2 0.000 -5.075 1.518 2.867
DBK H9 H H 0.000 -5.988 2.024 2.549
DBK H9A H H 0.000 -4.639 2.053 3.713
DBK C10 C CT 0.000 -5.405 0.079 3.286
DBK C31 C CH3 0.000 -5.666 -0.729 2.012
DBK H31B H H 0.000 -6.315 -0.185 1.374
DBK H31A H H 0.000 -4.750 -0.908 1.512
DBK H31 H H 0.000 -6.117 -1.654 2.265
DBK O9 O O2 -0.500 -6.622 0.139 4.153
DBK C32 C C 0.000 -6.593 0.773 5.231
DBK C33 C CH3 0.000 -7.782 0.741 6.156
DBK H33B H H 0.000 -7.492 0.340 7.093
DBK H33A H H 0.000 -8.151 1.724 6.293
DBK H33 H H 0.000 -8.543 0.135 5.734
DBK O10 O O -0.500 -5.578 1.436 5.540
DBK C1 C CH1 0.000 -4.352 -0.599 4.062
DBK H1 H H 0.000 -3.902 0.206 4.660
DBK O7 O O2 -0.500 -4.697 0.839 0.553
DBK C27 C C 0.000 -5.429 1.466 -0.245
DBK O8 O O -0.500 -5.656 2.682 -0.063
DBK C28 C CH2 0.000 -6.038 0.754 -1.426
DBK H28 H H 0.000 -6.670 -0.063 -1.072
DBK H28A H H 0.000 -5.243 0.350 -2.058
DBK C35 C CH2 0.000 -6.882 1.740 -2.235
DBK H35 H H 0.000 -6.250 2.557 -2.587
DBK H35A H H 0.000 -7.676 2.143 -1.602
DBK C36 C CH2 0.000 -7.500 1.018 -3.434
DBK H36 H H 0.000 -8.132 0.200 -3.080
DBK H36A H H 0.000 -6.705 0.615 -4.065
DBK C37 C CH2 0.000 -8.346 2.003 -4.243
DBK H37 H H 0.000 -7.713 2.821 -4.595
DBK H37A H H 0.000 -9.140 2.406 -3.610
DBK C38 C CH2 0.000 -8.963 1.281 -5.442
DBK H38 H H 0.000 -9.595 0.464 -5.088
DBK H38A H H 0.000 -8.168 0.879 -6.073
DBK C39 C CH2 0.000 -9.809 2.267 -6.251
DBK H39 H H 0.000 -9.176 3.085 -6.604
DBK H39A H H 0.000 -10.603 2.670 -5.619
DBK C40 C CH2 0.000 -10.427 1.544 -7.450
DBK H40 H H 0.000 -11.059 0.727 -7.096
DBK H40A H H 0.000 -9.632 1.141 -8.081
DBK C41 C CH2 0.000 -11.272 2.531 -8.260
DBK H41 H H 0.000 -10.639 3.348 -8.612
DBK H41A H H 0.000 -12.066 2.934 -7.627
DBK C42 C CH2 0.000 -11.890 1.808 -9.459
DBK H42 H H 0.000 -12.521 0.991 -9.104
DBK H42A H H 0.000 -11.095 1.406 -10.089
DBK C43 C CH2 0.000 -12.735 2.794 -10.268
DBK H43 H H 0.000 -12.103 3.612 -10.620
DBK H43A H H 0.000 -13.529 3.197 -9.635
DBK C44 C CH3 0.000 -13.353 2.072 -11.467
DBK H44B H H 0.000 -12.583 1.681 -12.082
DBK H44A H H 0.000 -13.968 1.278 -11.127
DBK H44 H H 0.000 -13.939 2.753 -12.030
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
DBK O12 n/a C12 START
DBK C12 O12 C11 .
DBK O5 C12 . .
DBK C11 C12 C7 .
DBK O11 C11 HO11 .
DBK HO11 O11 . .
DBK C34 C11 H34 .
DBK H34B C34 . .
DBK H34A C34 . .
DBK H34 C34 . .
DBK C7 C11 C8 .
DBK O6 C7 HO6 .
DBK HO6 O6 . .
DBK C6 C7 C5 .
DBK H6 C6 . .
DBK C5 C6 C4 .
DBK C4 C5 C3 .
DBK C26 C4 H26 .
DBK H26B C26 . .
DBK H26A C26 . .
DBK H26 C26 . .
DBK C3 C4 C2 .
DBK H3 C3 . .
DBK O3 C3 C21 .
DBK C21 O3 O4 .
DBK C22 C21 C23 .
DBK C24 C22 C25 .
DBK H24 C24 . .
DBK C25 C24 H25 .
DBK H25B C25 . .
DBK H25A C25 . .
DBK H25 C25 . .
DBK C23 C22 H23 .
DBK H23B C23 . .
DBK H23A C23 . .
DBK H23 C23 . .
DBK O4 C21 . .
DBK C2 C3 H2 .
DBK H2A C2 . .
DBK H2 C2 . .
DBK C8 C7 O7 .
DBK H8 C8 . .
DBK C9 C8 C10 .
DBK H9 C9 . .
DBK H9A C9 . .
DBK C10 C9 C1 .
DBK C31 C10 H31 .
DBK H31B C31 . .
DBK H31A C31 . .
DBK H31 C31 . .
DBK O9 C10 C32 .
DBK C32 O9 O10 .
DBK C33 C32 H33 .
DBK H33B C33 . .
DBK H33A C33 . .
DBK H33 C33 . .
DBK O10 C32 . .
DBK C1 C10 H1 .
DBK H1 C1 . .
DBK O7 C8 C27 .
DBK C27 O7 C28 .
DBK O8 C27 . .
DBK C28 C27 C35 .
DBK H28 C28 . .
DBK H28A C28 . .
DBK C35 C28 C36 .
DBK H35 C35 . .
DBK H35A C35 . .
DBK C36 C35 C37 .
DBK H36 C36 . .
DBK H36A C36 . .
DBK C37 C36 C38 .
DBK H37 C37 . .
DBK H37A C37 . .
DBK C38 C37 C39 .
DBK H38 C38 . .
DBK H38A C38 . .
DBK C39 C38 C40 .
DBK H39 C39 . .
DBK H39A C39 . .
DBK C40 C39 C41 .
DBK H40 C40 . .
DBK H40A C40 . .
DBK C41 C40 C42 .
DBK H41 C41 . .
DBK H41A C41 . .
DBK C42 C41 C43 .
DBK H42 C42 . .
DBK H42A C42 . .
DBK C43 C42 C44 .
DBK H43 C43 . .
DBK H43A C43 . .
DBK C44 C43 H44 .
DBK H44B C44 . .
DBK H44A C44 . .
DBK H44 C44 . END
DBK C1 C2 . ADD
DBK C1 C5 . ADD
DBK 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
DBK C1 C2 single 1.524 0.020
DBK C1 C5 single 1.500 0.020
DBK C1 C10 single 1.524 0.020
DBK C2 C3 single 1.524 0.020
DBK O3 C3 single 1.426 0.020
DBK C3 C4 single 1.500 0.020
DBK C21 O3 deloc 1.454 0.020
DBK C4 C5 double 1.330 0.020
DBK C26 C4 single 1.500 0.020
DBK O4 C21 deloc 1.220 0.020
DBK C5 C6 single 1.500 0.020
DBK O5 C6 single 1.426 0.020
DBK O5 C12 deloc 1.454 0.020
DBK C6 C7 single 1.524 0.020
DBK O6 C7 single 1.432 0.020
DBK C8 C7 single 1.524 0.020
DBK C7 C11 single 1.524 0.020
DBK O7 C8 single 1.426 0.020
DBK C27 O7 deloc 1.454 0.020
DBK C9 C8 single 1.524 0.020
DBK O8 C27 deloc 1.220 0.020
DBK C10 C9 single 1.524 0.020
DBK O9 C10 single 1.426 0.020
DBK C32 O9 deloc 1.454 0.020
DBK C31 C10 single 1.524 0.020
DBK O10 C32 deloc 1.220 0.020
DBK O11 C11 single 1.432 0.020
DBK C11 C12 single 1.507 0.020
DBK C34 C11 single 1.524 0.020
DBK C12 O12 deloc 1.220 0.020
DBK C22 C21 single 1.460 0.020
DBK C23 C22 single 1.500 0.020
DBK C24 C22 double 1.340 0.020
DBK C25 C24 single 1.510 0.020
DBK C28 C27 single 1.510 0.020
DBK C35 C28 single 1.524 0.020
DBK C33 C32 single 1.500 0.020
DBK C36 C35 single 1.524 0.020
DBK C37 C36 single 1.524 0.020
DBK C38 C37 single 1.524 0.020
DBK C39 C38 single 1.524 0.020
DBK C40 C39 single 1.524 0.020
DBK C41 C40 single 1.524 0.020
DBK C42 C41 single 1.524 0.020
DBK C43 C42 single 1.524 0.020
DBK C44 C43 single 1.513 0.020
DBK H1 C1 single 1.099 0.020
DBK H2 C2 single 1.092 0.020
DBK H2A C2 single 1.092 0.020
DBK H3 C3 single 1.099 0.020
DBK H6 C6 single 1.099 0.020
DBK HO6 O6 single 0.967 0.020
DBK H8 C8 single 1.099 0.020
DBK H9 C9 single 1.092 0.020
DBK H9A C9 single 1.092 0.020
DBK HO11 O11 single 0.967 0.020
DBK H23 C23 single 1.059 0.020
DBK H23A C23 single 1.059 0.020
DBK H23B C23 single 1.059 0.020
DBK H24 C24 single 1.077 0.020
DBK H25 C25 single 1.059 0.020
DBK H25A C25 single 1.059 0.020
DBK H25B C25 single 1.059 0.020
DBK H26 C26 single 1.059 0.020
DBK H26A C26 single 1.059 0.020
DBK H26B C26 single 1.059 0.020
DBK H28 C28 single 1.092 0.020
DBK H28A C28 single 1.092 0.020
DBK H31 C31 single 1.059 0.020
DBK H31A C31 single 1.059 0.020
DBK H31B C31 single 1.059 0.020
DBK H33 C33 single 1.059 0.020
DBK H33A C33 single 1.059 0.020
DBK H33B C33 single 1.059 0.020
DBK H34 C34 single 1.059 0.020
DBK H34A C34 single 1.059 0.020
DBK H34B C34 single 1.059 0.020
DBK H35 C35 single 1.092 0.020
DBK H35A C35 single 1.092 0.020
DBK H36 C36 single 1.092 0.020
DBK H36A C36 single 1.092 0.020
DBK H37 C37 single 1.092 0.020
DBK H37A C37 single 1.092 0.020
DBK H38 C38 single 1.092 0.020
DBK H38A C38 single 1.092 0.020
DBK H39 C39 single 1.092 0.020
DBK H39A C39 single 1.092 0.020
DBK H40 C40 single 1.092 0.020
DBK H40A C40 single 1.092 0.020
DBK H41 C41 single 1.092 0.020
DBK H41A C41 single 1.092 0.020
DBK H42 C42 single 1.092 0.020
DBK H42A C42 single 1.092 0.020
DBK H43 C43 single 1.092 0.020
DBK H43A C43 single 1.092 0.020
DBK H44 C44 single 1.059 0.020
DBK H44A C44 single 1.059 0.020
DBK H44B C44 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
DBK O12 C12 O5 119.000 3.000
DBK O12 C12 C11 120.500 3.000
DBK O5 C12 C11 120.000 3.000
DBK C12 O5 C6 111.800 3.000
DBK C12 C11 O11 109.470 3.000
DBK C12 C11 C34 109.470 3.000
DBK C12 C11 C7 111.000 3.000
DBK O11 C11 C34 109.470 3.000
DBK O11 C11 C7 109.470 3.000
DBK C34 C11 C7 111.000 3.000
DBK C11 O11 HO11 109.470 3.000
DBK C11 C34 H34B 109.470 3.000
DBK C11 C34 H34A 109.470 3.000
DBK C11 C34 H34 109.470 3.000
DBK H34B C34 H34A 109.470 3.000
DBK H34B C34 H34 109.470 3.000
DBK H34A C34 H34 109.470 3.000
DBK C11 C7 O6 109.470 3.000
DBK C11 C7 C6 111.000 3.000
DBK C11 C7 C8 111.000 3.000
DBK O6 C7 C6 109.470 3.000
DBK O6 C7 C8 109.470 3.000
DBK C6 C7 C8 111.000 3.000
DBK C7 O6 HO6 109.470 3.000
DBK C7 C6 H6 108.340 3.000
DBK C7 C6 C5 109.470 3.000
DBK C7 C6 O5 109.470 3.000
DBK H6 C6 C5 108.810 3.000
DBK H6 C6 O5 109.470 3.000
DBK C5 C6 O5 109.470 3.000
DBK C6 C5 C4 120.000 3.000
DBK C6 C5 C1 120.000 3.000
DBK C4 C5 C1 120.000 3.000
DBK C5 C4 C26 120.000 3.000
DBK C5 C4 C3 120.000 3.000
DBK C26 C4 C3 120.000 3.000
DBK C4 C26 H26B 109.470 3.000
DBK C4 C26 H26A 109.470 3.000
DBK C4 C26 H26 109.470 3.000
DBK H26B C26 H26A 109.470 3.000
DBK H26B C26 H26 109.470 3.000
DBK H26A C26 H26 109.470 3.000
DBK C4 C3 H3 108.810 3.000
DBK C4 C3 O3 109.470 3.000
DBK C4 C3 C2 109.470 3.000
DBK H3 C3 O3 109.470 3.000
DBK H3 C3 C2 108.340 3.000
DBK O3 C3 C2 109.470 3.000
DBK C3 O3 C21 111.800 3.000
DBK O3 C21 C22 120.000 3.000
DBK O3 C21 O4 119.000 3.000
DBK C22 C21 O4 120.500 3.000
DBK C21 C22 C24 120.000 3.000
DBK C21 C22 C23 120.000 3.000
DBK C24 C22 C23 120.000 3.000
DBK C22 C24 H24 120.000 3.000
DBK C22 C24 C25 120.500 3.000
DBK H24 C24 C25 120.000 3.000
DBK C24 C25 H25B 109.470 3.000
DBK C24 C25 H25A 109.470 3.000
DBK C24 C25 H25 109.470 3.000
DBK H25B C25 H25A 109.470 3.000
DBK H25B C25 H25 109.470 3.000
DBK H25A C25 H25 109.470 3.000
DBK C22 C23 H23B 109.470 3.000
DBK C22 C23 H23A 109.470 3.000
DBK C22 C23 H23 109.470 3.000
DBK H23B C23 H23A 109.470 3.000
DBK H23B C23 H23 109.470 3.000
DBK H23A C23 H23 109.470 3.000
DBK C3 C2 H2A 109.470 3.000
DBK C3 C2 H2 109.470 3.000
DBK C3 C2 C1 111.000 3.000
DBK H2A C2 H2 107.900 3.000
DBK H2A C2 C1 109.470 3.000
DBK H2 C2 C1 109.470 3.000
DBK C7 C8 H8 108.340 3.000
DBK C7 C8 C9 111.000 3.000
DBK C7 C8 O7 109.470 3.000
DBK H8 C8 C9 108.340 3.000
DBK H8 C8 O7 109.470 3.000
DBK C9 C8 O7 109.470 3.000
DBK C8 C9 H9 109.470 3.000
DBK C8 C9 H9A 109.470 3.000
DBK C8 C9 C10 111.000 3.000
DBK H9 C9 H9A 107.900 3.000
DBK H9 C9 C10 109.470 3.000
DBK H9A C9 C10 109.470 3.000
DBK C9 C10 O9 109.470 3.000
DBK C9 C10 C31 111.000 3.000
DBK C9 C10 C1 111.000 3.000
DBK O9 C10 C31 109.470 3.000
DBK O9 C10 C1 109.470 3.000
DBK C31 C10 C1 111.000 3.000
DBK C10 O9 C32 120.000 3.000
DBK O9 C32 C33 120.000 3.000
DBK O9 C32 O10 119.000 3.000
DBK C33 C32 O10 123.000 3.000
DBK C32 C33 H33B 109.470 3.000
DBK C32 C33 H33A 109.470 3.000
DBK C32 C33 H33 109.470 3.000
DBK H33B C33 H33A 109.470 3.000
DBK H33B C33 H33 109.470 3.000
DBK H33A C33 H33 109.470 3.000
DBK C10 C31 H31B 109.470 3.000
DBK C10 C31 H31A 109.470 3.000
DBK C10 C31 H31 109.470 3.000
DBK H31B C31 H31A 109.470 3.000
DBK H31B C31 H31 109.470 3.000
DBK H31A C31 H31 109.470 3.000
DBK C10 C1 H1 108.340 3.000
DBK C10 C1 C2 111.000 3.000
DBK C10 C1 C5 109.470 3.000
DBK C2 C1 C5 109.470 3.000
DBK H1 C1 C2 108.340 3.000
DBK H1 C1 C5 108.810 3.000
DBK C8 O7 C27 111.800 3.000
DBK O7 C27 O8 119.000 3.000
DBK O7 C27 C28 120.000 3.000
DBK O8 C27 C28 120.500 3.000
DBK C27 C28 H28 109.470 3.000
DBK C27 C28 H28A 109.470 3.000
DBK C27 C28 C35 109.470 3.000
DBK H28 C28 H28A 107.900 3.000
DBK H28 C28 C35 109.470 3.000
DBK H28A C28 C35 109.470 3.000
DBK C28 C35 H35 109.470 3.000
DBK C28 C35 H35A 109.470 3.000
DBK C28 C35 C36 111.000 3.000
DBK H35 C35 H35A 107.900 3.000
DBK H35 C35 C36 109.470 3.000
DBK H35A C35 C36 109.470 3.000
DBK C35 C36 H36 109.470 3.000
DBK C35 C36 H36A 109.470 3.000
DBK C35 C36 C37 111.000 3.000
DBK H36 C36 H36A 107.900 3.000
DBK H36 C36 C37 109.470 3.000
DBK H36A C36 C37 109.470 3.000
DBK C36 C37 H37 109.470 3.000
DBK C36 C37 H37A 109.470 3.000
DBK C36 C37 C38 111.000 3.000
DBK H37 C37 H37A 107.900 3.000
DBK H37 C37 C38 109.470 3.000
DBK H37A C37 C38 109.470 3.000
DBK C37 C38 H38 109.470 3.000
DBK C37 C38 H38A 109.470 3.000
DBK C37 C38 C39 111.000 3.000
DBK H38 C38 H38A 107.900 3.000
DBK H38 C38 C39 109.470 3.000
DBK H38A C38 C39 109.470 3.000
DBK C38 C39 H39 109.470 3.000
DBK C38 C39 H39A 109.470 3.000
DBK C38 C39 C40 111.000 3.000
DBK H39 C39 H39A 107.900 3.000
DBK H39 C39 C40 109.470 3.000
DBK H39A C39 C40 109.470 3.000
DBK C39 C40 H40 109.470 3.000
DBK C39 C40 H40A 109.470 3.000
DBK C39 C40 C41 111.000 3.000
DBK H40 C40 H40A 107.900 3.000
DBK H40 C40 C41 109.470 3.000
DBK H40A C40 C41 109.470 3.000
DBK C40 C41 H41 109.470 3.000
DBK C40 C41 H41A 109.470 3.000
DBK C40 C41 C42 111.000 3.000
DBK H41 C41 H41A 107.900 3.000
DBK H41 C41 C42 109.470 3.000
DBK H41A C41 C42 109.470 3.000
DBK C41 C42 H42 109.470 3.000
DBK C41 C42 H42A 109.470 3.000
DBK C41 C42 C43 111.000 3.000
DBK H42 C42 H42A 107.900 3.000
DBK H42 C42 C43 109.470 3.000
DBK H42A C42 C43 109.470 3.000
DBK C42 C43 H43 109.470 3.000
DBK C42 C43 H43A 109.470 3.000
DBK C42 C43 C44 111.000 3.000
DBK H43 C43 H43A 107.900 3.000
DBK H43 C43 C44 109.470 3.000
DBK H43A C43 C44 109.470 3.000
DBK C43 C44 H44B 109.470 3.000
DBK C43 C44 H44A 109.470 3.000
DBK C43 C44 H44 109.470 3.000
DBK H44B C44 H44A 109.470 3.000
DBK H44B C44 H44 109.470 3.000
DBK H44A C44 H44 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
DBK var_1 O12 C12 O5 C6 -150.000 20.000 1
DBK var_2 C12 O5 C6 C7 -30.000 20.000 1
DBK var_3 O12 C12 C11 C7 150.000 20.000 1
DBK var_4 C12 C11 O11 HO11 -65.561 20.000 1
DBK var_5 C12 C11 C34 H34 -54.499 20.000 1
DBK var_6 C12 C11 C7 C8 -120.000 20.000 1
DBK var_7 C11 C7 O6 HO6 69.210 20.000 1
DBK var_8 C11 C7 C6 C5 150.000 20.000 1
DBK var_9 C7 C6 C5 C4 -148.288 20.000 3
DBK var_10 C6 C5 C4 C3 180.000 20.000 1
DBK var_11 C5 C4 C26 H26 179.952 20.000 1
DBK var_12 C5 C4 C3 C2 0.000 20.000 3
DBK var_13 C4 C3 O3 C21 91.904 20.000 1
DBK var_14 C3 O3 C21 O4 0.034 20.000 1
DBK var_15 O3 C21 C22 C23 -0.002 20.000 1
DBK CONST_1 C21 C22 C24 C25 0.009 0.000 0
DBK var_16 C22 C24 C25 H25 -179.952 20.000 1
DBK var_17 C21 C22 C23 H23 89.991 20.000 1
DBK var_18 C4 C3 C2 C1 0.000 20.000 3
DBK var_19 C11 C7 C8 O7 81.411 20.000 1
DBK var_20 C7 C8 C9 C10 -63.189 20.000 3
DBK var_21 C8 C9 C10 C1 75.420 20.000 1
DBK var_22 C9 C10 O9 C32 -61.545 20.000 1
DBK var_23 C10 O9 C32 O10 5.000 20.000 1
DBK var_24 O9 C32 C33 H33 0.053 20.000 1
DBK var_25 C9 C10 C31 H31 -166.692 20.000 1
DBK var_26 C9 C10 C1 C2 148.620 20.000 1
DBK var_27 C10 C1 C2 C3 150.000 20.000 3
DBK var_28 C10 C1 C5 C6 30.000 20.000 3
DBK var_29 C7 C8 O7 C27 -149.377 20.000 1
DBK var_30 C8 O7 C27 C28 179.995 20.000 1
DBK var_31 O7 C27 C28 C35 179.957 20.000 3
DBK var_32 C27 C28 C35 C36 179.980 20.000 3
DBK var_33 C28 C35 C36 C37 179.980 20.000 3
DBK var_34 C35 C36 C37 C38 179.974 20.000 3
DBK var_35 C36 C37 C38 C39 180.000 20.000 3
DBK var_36 C37 C38 C39 C40 -179.974 20.000 3
DBK var_37 C38 C39 C40 C41 -179.974 20.000 3
DBK var_38 C39 C40 C41 C42 180.000 20.000 3
DBK var_39 C40 C41 C42 C43 179.974 20.000 3
DBK var_40 C41 C42 C43 C44 179.974 20.000 3
DBK var_41 C42 C43 C44 H44 -179.993 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
DBK chir_01 C1 C2 C5 C10 negativ
DBK chir_02 C3 C2 O3 C4 negativ
DBK chir_03 C6 C5 O5 C7 positiv
DBK chir_04 C7 C6 O6 C8 positiv
DBK chir_05 C8 C7 O7 C9 negativ
DBK chir_06 C10 C1 C9 O9 positiv
DBK chir_07 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
DBK plan-1 C4 0.020
DBK plan-1 C3 0.020
DBK plan-1 C5 0.020
DBK plan-1 C26 0.020
DBK plan-2 C5 0.020
DBK plan-2 C1 0.020
DBK plan-2 C4 0.020
DBK plan-2 C6 0.020
DBK plan-3 C12 0.020
DBK plan-3 O5 0.020
DBK plan-3 C11 0.020
DBK plan-3 O12 0.020
DBK plan-4 C21 0.020
DBK plan-4 O3 0.020
DBK plan-4 O4 0.020
DBK plan-4 C22 0.020
DBK plan-5 C22 0.020
DBK plan-5 C21 0.020
DBK plan-5 C23 0.020
DBK plan-5 C24 0.020
DBK plan-5 C25 0.020
DBK plan-5 H24 0.020
DBK plan-6 C27 0.020
DBK plan-6 O7 0.020
DBK plan-6 O8 0.020
DBK plan-6 C28 0.020
DBK plan-7 C32 0.020
DBK plan-7 O9 0.020
DBK plan-7 O10 0.020
DBK plan-7 C33 0.020
# ------------------------------------------------------
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