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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
POV POV '"(2S)-3-(hexadecanoyloxy)-2-[(9Z)-oc' non-polymer 134 52 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_POV
#
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
POV O32 O O -0.500 0.000 0.000 0.000
POV C31 C C 0.000 -1.154 -0.386 0.290
POV C32 C CH2 0.000 -1.935 0.317 1.370
POV H32 H H 0.000 -2.179 -0.393 2.164
POV H32A H H 0.000 -2.858 0.719 0.948
POV C33 C CH2 0.000 -1.095 1.459 1.946
POV H33 H H 0.000 -0.851 2.167 1.151
POV H33A H H 0.000 -0.172 1.054 2.367
POV C34 C CH2 0.000 -1.888 2.173 3.042
POV H34 H H 0.000 -2.132 1.463 3.835
POV H34A H H 0.000 -2.811 2.576 2.619
POV C35 C CH2 0.000 -1.048 3.315 3.617
POV H35 H H 0.000 -0.804 4.023 2.823
POV H35A H H 0.000 -0.125 2.910 4.038
POV C36 C CH2 0.000 -1.841 4.029 4.715
POV H36 H H 0.000 -2.084 3.319 5.508
POV H36A H H 0.000 -2.764 4.432 4.292
POV C37 C CH2 0.000 -1.001 5.170 5.289
POV H37 H H 0.000 -0.757 5.878 4.494
POV H37A H H 0.000 -0.078 4.766 5.710
POV C38 C CH2 0.000 -1.793 5.885 6.386
POV H38 H H 0.000 -2.037 5.176 7.179
POV H38A H H 0.000 -2.716 6.288 5.963
POV C39 C CH2 0.000 -0.953 7.027 6.961
POV H39 H H 0.000 -0.710 7.736 6.167
POV H39A H H 0.000 -0.030 6.623 7.382
POV C310 C CH2 0.000 -1.746 7.740 8.058
POV H310 H H 0.000 -1.989 7.030 8.851
POV H31A H H 0.000 -2.669 8.143 7.636
POV C311 C CH2 0.000 -0.906 8.882 8.633
POV H311 H H 0.000 -0.662 9.590 7.839
POV H31B H H 0.000 0.017 8.478 9.055
POV C312 C CH2 0.000 -1.698 9.597 9.729
POV H312 H H 0.000 -1.943 8.887 10.522
POV H31C H H 0.000 -2.621 9.999 9.306
POV C313 C CH2 0.000 -0.858 10.739 10.306
POV H313 H H 0.000 -0.614 11.447 9.511
POV H31D H H 0.000 0.065 10.334 10.727
POV C314 C CH2 0.000 -1.651 11.453 11.402
POV H314 H H 0.000 -1.895 10.743 12.195
POV H31E H H 0.000 -2.574 11.855 10.979
POV C315 C CH2 0.000 -0.811 12.594 11.978
POV H315 H H 0.000 -0.567 13.302 11.183
POV H31F H H 0.000 0.112 12.190 12.399
POV C316 C CH3 0.000 -1.604 13.309 13.073
POV H31H H H 0.000 -2.500 13.703 12.666
POV H31G H H 0.000 -1.842 12.623 13.846
POV H316 H H 0.000 -1.024 14.101 13.475
POV O31 O O2 -0.500 -1.660 -1.357 -0.315
POV C3 C CH2 0.000 -0.886 -2.058 -1.388
POV H3 H H 0.000 0.037 -2.437 -0.943
POV H3A H H 0.000 -0.642 -1.324 -2.159
POV C2 C CH1 0.000 -1.666 -3.216 -2.013
POV H2 H H 0.000 -1.000 -3.755 -2.701
POV C1 C CH2 0.000 -2.114 -4.181 -0.913
POV H1 H H 0.000 -1.236 -4.639 -0.452
POV H1A H H 0.000 -2.743 -4.961 -1.348
POV O11 O O2 0.000 -2.855 -3.465 0.077
POV P P P 0.000 -3.482 -4.167 1.383
POV O13 O OP -0.500 -4.530 -5.132 0.969
POV O14 O OP -0.500 -2.412 -4.884 2.119
POV O12 O O2 0.000 -4.131 -3.045 2.336
POV C11 C CH2 0.000 -4.676 -3.339 3.624
POV H11 H H 0.000 -3.898 -3.766 4.260
POV H11A H H 0.000 -5.492 -4.057 3.518
POV C12 C CH2 0.000 -5.207 -2.052 4.259
POV H12 H H 0.000 -4.426 -1.289 4.241
POV H12A H H 0.000 -5.497 -2.250 5.293
POV N N NT 1.000 -6.374 -1.578 3.503
POV C15 C CH3 0.000 -5.950 -1.157 2.160
POV H15B H H 0.000 -6.709 -0.562 1.722
POV H15A H H 0.000 -5.057 -0.593 2.233
POV H15 H H 0.000 -5.781 -2.012 1.559
POV C14 C CH3 0.000 -6.983 -0.440 4.204
POV H14B H H 0.000 -7.824 -0.099 3.660
POV H14A H H 0.000 -7.288 -0.744 5.172
POV H14 H H 0.000 -6.275 0.343 4.287
POV C13 C CH3 0.000 -7.357 -2.664 3.388
POV H13B H H 0.000 -8.198 -2.322 2.843
POV H13A H H 0.000 -6.918 -3.485 2.882
POV H13 H H 0.000 -7.662 -2.968 4.355
POV O21 O O2 -0.500 -2.860 -2.744 -2.779
POV C21 C C 0.000 -3.264 -3.389 -3.772
POV O22 O O -0.500 -2.669 -4.430 -4.127
POV C22 C CH2 0.000 -4.468 -2.910 -4.542
POV H22 H H 0.000 -4.275 -1.911 -4.936
POV H22A H H 0.000 -5.334 -2.877 -3.877
POV C23 C CH2 0.000 -4.748 -3.871 -5.700
POV H23 H H 0.000 -4.942 -4.870 -5.304
POV H23A H H 0.000 -3.881 -3.905 -6.362
POV C24 C CH2 0.000 -5.970 -3.385 -6.481
POV H24 H H 0.000 -5.776 -2.385 -6.875
POV H24A H H 0.000 -6.837 -3.351 -5.817
POV C25 C CH2 0.000 -6.250 -4.346 -7.639
POV H25 H H 0.000 -6.443 -5.345 -7.243
POV H25A H H 0.000 -5.383 -4.379 -8.301
POV C26 C CH2 0.000 -7.473 -3.860 -8.421
POV H26 H H 0.000 -7.278 -2.861 -8.815
POV H26A H H 0.000 -8.339 -3.827 -7.758
POV C27 C CH2 0.000 -7.751 -4.821 -9.578
POV H27 H H 0.000 -7.944 -5.821 -9.183
POV H27A H H 0.000 -6.884 -4.854 -10.241
POV C28 C CH2 0.000 -8.975 -4.336 -10.360
POV H28 H H 0.000 -8.782 -3.335 -10.753
POV H28A H H 0.000 -9.841 -4.303 -9.696
POV C29 C C1 0.000 -9.249 -5.282 -11.501
POV H29 H H 0.000 -8.468 -5.521 -12.203
POV C210 C C1 0.000 -10.439 -5.813 -11.638
POV H210 H H 0.000 -10.606 -6.574 -12.381
POV C211 C CH2 0.000 -11.574 -5.358 -10.758
POV H211 H H 0.000 -11.246 -4.512 -10.151
POV H21A H H 0.000 -11.876 -6.179 -10.103
POV C212 C CH2 0.000 -12.759 -4.935 -11.629
POV H212 H H 0.000 -13.084 -5.783 -12.236
POV H21B H H 0.000 -12.454 -4.116 -12.283
POV C213 C CH2 0.000 -13.911 -4.474 -10.734
POV H213 H H 0.000 -13.583 -3.628 -10.127
POV H21C H H 0.000 -14.214 -5.295 -10.080
POV C214 C CH2 0.000 -15.095 -4.051 -11.606
POV H214 H H 0.000 -15.421 -4.898 -12.213
POV H21D H H 0.000 -14.791 -3.231 -12.259
POV C215 C CH2 0.000 -16.248 -3.591 -10.710
POV H215 H H 0.000 -15.920 -2.744 -10.103
POV H21E H H 0.000 -16.550 -4.411 -10.057
POV C216 C CH2 0.000 -17.432 -3.167 -11.582
POV H216 H H 0.000 -17.758 -4.014 -12.189
POV H21F H H 0.000 -17.127 -2.347 -12.236
POV C217 C CH2 0.000 -18.584 -2.706 -10.688
POV H217 H H 0.000 -18.256 -1.859 -10.081
POV H21G H H 0.000 -18.886 -3.526 -10.033
POV C218 C CH3 0.000 -19.769 -2.283 -11.558
POV H21J H H 0.000 -20.089 -3.104 -12.149
POV H21H H H 0.000 -20.569 -1.963 -10.941
POV H218 H H 0.000 -19.478 -1.487 -12.195
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
POV O32 n/a C31 START
POV C31 O32 O31 .
POV C32 C31 C33 .
POV H32 C32 . .
POV H32A C32 . .
POV C33 C32 C34 .
POV H33 C33 . .
POV H33A C33 . .
POV C34 C33 C35 .
POV H34 C34 . .
POV H34A C34 . .
POV C35 C34 C36 .
POV H35 C35 . .
POV H35A C35 . .
POV C36 C35 C37 .
POV H36 C36 . .
POV H36A C36 . .
POV C37 C36 C38 .
POV H37 C37 . .
POV H37A C37 . .
POV C38 C37 C39 .
POV H38 C38 . .
POV H38A C38 . .
POV C39 C38 C310 .
POV H39 C39 . .
POV H39A C39 . .
POV C310 C39 C311 .
POV H310 C310 . .
POV H31A C310 . .
POV C311 C310 C312 .
POV H311 C311 . .
POV H31B C311 . .
POV C312 C311 C313 .
POV H312 C312 . .
POV H31C C312 . .
POV C313 C312 C314 .
POV H313 C313 . .
POV H31D C313 . .
POV C314 C313 C315 .
POV H314 C314 . .
POV H31E C314 . .
POV C315 C314 C316 .
POV H315 C315 . .
POV H31F C315 . .
POV C316 C315 H316 .
POV H31H C316 . .
POV H31G C316 . .
POV H316 C316 . .
POV O31 C31 C3 .
POV C3 O31 C2 .
POV H3 C3 . .
POV H3A C3 . .
POV C2 C3 O21 .
POV H2 C2 . .
POV C1 C2 O11 .
POV H1 C1 . .
POV H1A C1 . .
POV O11 C1 P .
POV P O11 O12 .
POV O13 P . .
POV O14 P . .
POV O12 P C11 .
POV C11 O12 C12 .
POV H11 C11 . .
POV H11A C11 . .
POV C12 C11 N .
POV H12 C12 . .
POV H12A C12 . .
POV N C12 C13 .
POV C15 N H15 .
POV H15B C15 . .
POV H15A C15 . .
POV H15 C15 . .
POV C14 N H14 .
POV H14B C14 . .
POV H14A C14 . .
POV H14 C14 . .
POV C13 N H13 .
POV H13B C13 . .
POV H13A C13 . .
POV H13 C13 . .
POV O21 C2 C21 .
POV C21 O21 C22 .
POV O22 C21 . .
POV C22 C21 C23 .
POV H22 C22 . .
POV H22A C22 . .
POV C23 C22 C24 .
POV H23 C23 . .
POV H23A C23 . .
POV C24 C23 C25 .
POV H24 C24 . .
POV H24A C24 . .
POV C25 C24 C26 .
POV H25 C25 . .
POV H25A C25 . .
POV C26 C25 C27 .
POV H26 C26 . .
POV H26A C26 . .
POV C27 C26 C28 .
POV H27 C27 . .
POV H27A C27 . .
POV C28 C27 C29 .
POV H28 C28 . .
POV H28A C28 . .
POV C29 C28 C210 .
POV H29 C29 . .
POV C210 C29 C211 .
POV H210 C210 . .
POV C211 C210 C212 .
POV H211 C211 . .
POV H21A C211 . .
POV C212 C211 C213 .
POV H212 C212 . .
POV H21B C212 . .
POV C213 C212 C214 .
POV H213 C213 . .
POV H21C C213 . .
POV C214 C213 C215 .
POV H214 C214 . .
POV H21D C214 . .
POV C215 C214 C216 .
POV H215 C215 . .
POV H21E C215 . .
POV C216 C215 C217 .
POV H216 C216 . .
POV H21F C216 . .
POV C217 C216 C218 .
POV H217 C217 . .
POV H21G C217 . .
POV C218 C217 H218 .
POV H21J C218 . .
POV H21H C218 . .
POV H218 C218 . END
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
POV N C12 single 1.469 0.020
POV C13 N single 1.469 0.020
POV C14 N single 1.469 0.020
POV C15 N single 1.469 0.020
POV P O11 single 1.610 0.020
POV O12 P single 1.610 0.020
POV O13 P deloc 1.510 0.020
POV O14 P deloc 1.510 0.020
POV C1 C2 single 1.524 0.020
POV O11 C1 single 1.426 0.020
POV H1 C1 single 1.092 0.020
POV H1A C1 single 1.092 0.020
POV C2 C3 single 1.524 0.020
POV O21 C2 single 1.426 0.020
POV H2 C2 single 1.099 0.020
POV C3 O31 single 1.426 0.020
POV H3 C3 single 1.092 0.020
POV H3A C3 single 1.092 0.020
POV C211 C210 single 1.510 0.020
POV C210 C29 double 1.330 0.020
POV H210 C210 single 1.077 0.020
POV C311 C310 single 1.524 0.020
POV C310 C39 single 1.524 0.020
POV H310 C310 single 1.092 0.020
POV H31A C310 single 1.092 0.020
POV C12 C11 single 1.524 0.020
POV C11 O12 single 1.426 0.020
POV H11 C11 single 1.092 0.020
POV H11A C11 single 1.092 0.020
POV C212 C211 single 1.524 0.020
POV H211 C211 single 1.092 0.020
POV H21A C211 single 1.092 0.020
POV C312 C311 single 1.524 0.020
POV H311 C311 single 1.092 0.020
POV H31B C311 single 1.092 0.020
POV H12 C12 single 1.092 0.020
POV H12A C12 single 1.092 0.020
POV C213 C212 single 1.524 0.020
POV H212 C212 single 1.092 0.020
POV H21B C212 single 1.092 0.020
POV C313 C312 single 1.524 0.020
POV H312 C312 single 1.092 0.020
POV H31C C312 single 1.092 0.020
POV H13 C13 single 1.059 0.020
POV H13A C13 single 1.059 0.020
POV H13B C13 single 1.059 0.020
POV C214 C213 single 1.524 0.020
POV H213 C213 single 1.092 0.020
POV H21C C213 single 1.092 0.020
POV C314 C313 single 1.524 0.020
POV H313 C313 single 1.092 0.020
POV H31D C313 single 1.092 0.020
POV H14 C14 single 1.059 0.020
POV H14A C14 single 1.059 0.020
POV H14B C14 single 1.059 0.020
POV C215 C214 single 1.524 0.020
POV H214 C214 single 1.092 0.020
POV H21D C214 single 1.092 0.020
POV C315 C314 single 1.524 0.020
POV H314 C314 single 1.092 0.020
POV H31E C314 single 1.092 0.020
POV H15 C15 single 1.059 0.020
POV H15A C15 single 1.059 0.020
POV H15B C15 single 1.059 0.020
POV C216 C215 single 1.524 0.020
POV H215 C215 single 1.092 0.020
POV H21E C215 single 1.092 0.020
POV C316 C315 single 1.513 0.020
POV H315 C315 single 1.092 0.020
POV H31F C315 single 1.092 0.020
POV C217 C216 single 1.524 0.020
POV H216 C216 single 1.092 0.020
POV H21F C216 single 1.092 0.020
POV H316 C316 single 1.059 0.020
POV H31G C316 single 1.059 0.020
POV H31H C316 single 1.059 0.020
POV C218 C217 single 1.513 0.020
POV H217 C217 single 1.092 0.020
POV H21G C217 single 1.092 0.020
POV H218 C218 single 1.059 0.020
POV H21H C218 single 1.059 0.020
POV H21J C218 single 1.059 0.020
POV C21 O21 deloc 1.454 0.020
POV C22 C21 single 1.510 0.020
POV O22 C21 deloc 1.220 0.020
POV C23 C22 single 1.524 0.020
POV H22 C22 single 1.092 0.020
POV H22A C22 single 1.092 0.020
POV C24 C23 single 1.524 0.020
POV H23 C23 single 1.092 0.020
POV H23A C23 single 1.092 0.020
POV C25 C24 single 1.524 0.020
POV H24 C24 single 1.092 0.020
POV H24A C24 single 1.092 0.020
POV C26 C25 single 1.524 0.020
POV H25 C25 single 1.092 0.020
POV H25A C25 single 1.092 0.020
POV C27 C26 single 1.524 0.020
POV H26 C26 single 1.092 0.020
POV H26A C26 single 1.092 0.020
POV C28 C27 single 1.524 0.020
POV H27 C27 single 1.092 0.020
POV H27A C27 single 1.092 0.020
POV C29 C28 single 1.510 0.020
POV H28 C28 single 1.092 0.020
POV H28A C28 single 1.092 0.020
POV H29 C29 single 1.077 0.020
POV O31 C31 deloc 1.454 0.020
POV C32 C31 single 1.510 0.020
POV C31 O32 deloc 1.220 0.020
POV C33 C32 single 1.524 0.020
POV H32 C32 single 1.092 0.020
POV H32A C32 single 1.092 0.020
POV C34 C33 single 1.524 0.020
POV H33 C33 single 1.092 0.020
POV H33A C33 single 1.092 0.020
POV C35 C34 single 1.524 0.020
POV H34 C34 single 1.092 0.020
POV H34A C34 single 1.092 0.020
POV C36 C35 single 1.524 0.020
POV H35 C35 single 1.092 0.020
POV H35A C35 single 1.092 0.020
POV C37 C36 single 1.524 0.020
POV H36 C36 single 1.092 0.020
POV H36A C36 single 1.092 0.020
POV C38 C37 single 1.524 0.020
POV H37 C37 single 1.092 0.020
POV H37A C37 single 1.092 0.020
POV C39 C38 single 1.524 0.020
POV H38 C38 single 1.092 0.020
POV H38A C38 single 1.092 0.020
POV H39 C39 single 1.092 0.020
POV H39A C39 single 1.092 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
POV O32 C31 C32 120.500 3.000
POV O32 C31 O31 119.000 3.000
POV C32 C31 O31 120.000 3.000
POV C31 C32 H32 109.470 3.000
POV C31 C32 H32A 109.470 3.000
POV C31 C32 C33 109.470 3.000
POV H32 C32 H32A 107.900 3.000
POV H32 C32 C33 109.470 3.000
POV H32A C32 C33 109.470 3.000
POV C32 C33 H33 109.470 3.000
POV C32 C33 H33A 109.470 3.000
POV C32 C33 C34 111.000 3.000
POV H33 C33 H33A 107.900 3.000
POV H33 C33 C34 109.470 3.000
POV H33A C33 C34 109.470 3.000
POV C33 C34 H34 109.470 3.000
POV C33 C34 H34A 109.470 3.000
POV C33 C34 C35 111.000 3.000
POV H34 C34 H34A 107.900 3.000
POV H34 C34 C35 109.470 3.000
POV H34A C34 C35 109.470 3.000
POV C34 C35 H35 109.470 3.000
POV C34 C35 H35A 109.470 3.000
POV C34 C35 C36 111.000 3.000
POV H35 C35 H35A 107.900 3.000
POV H35 C35 C36 109.470 3.000
POV H35A C35 C36 109.470 3.000
POV C35 C36 H36 109.470 3.000
POV C35 C36 H36A 109.470 3.000
POV C35 C36 C37 111.000 3.000
POV H36 C36 H36A 107.900 3.000
POV H36 C36 C37 109.470 3.000
POV H36A C36 C37 109.470 3.000
POV C36 C37 H37 109.470 3.000
POV C36 C37 H37A 109.470 3.000
POV C36 C37 C38 111.000 3.000
POV H37 C37 H37A 107.900 3.000
POV H37 C37 C38 109.470 3.000
POV H37A C37 C38 109.470 3.000
POV C37 C38 H38 109.470 3.000
POV C37 C38 H38A 109.470 3.000
POV C37 C38 C39 111.000 3.000
POV H38 C38 H38A 107.900 3.000
POV H38 C38 C39 109.470 3.000
POV H38A C38 C39 109.470 3.000
POV C38 C39 H39 109.470 3.000
POV C38 C39 H39A 109.470 3.000
POV C38 C39 C310 111.000 3.000
POV H39 C39 H39A 107.900 3.000
POV H39 C39 C310 109.470 3.000
POV H39A C39 C310 109.470 3.000
POV C39 C310 H310 109.470 3.000
POV C39 C310 H31A 109.470 3.000
POV C39 C310 C311 111.000 3.000
POV H310 C310 H31A 107.900 3.000
POV H310 C310 C311 109.470 3.000
POV H31A C310 C311 109.470 3.000
POV C310 C311 H311 109.470 3.000
POV C310 C311 H31B 109.470 3.000
POV C310 C311 C312 111.000 3.000
POV H311 C311 H31B 107.900 3.000
POV H311 C311 C312 109.470 3.000
POV H31B C311 C312 109.470 3.000
POV C311 C312 H312 109.470 3.000
POV C311 C312 H31C 109.470 3.000
POV C311 C312 C313 111.000 3.000
POV H312 C312 H31C 107.900 3.000
POV H312 C312 C313 109.470 3.000
POV H31C C312 C313 109.470 3.000
POV C312 C313 H313 109.470 3.000
POV C312 C313 H31D 109.470 3.000
POV C312 C313 C314 111.000 3.000
POV H313 C313 H31D 107.900 3.000
POV H313 C313 C314 109.470 3.000
POV H31D C313 C314 109.470 3.000
POV C313 C314 H314 109.470 3.000
POV C313 C314 H31E 109.470 3.000
POV C313 C314 C315 111.000 3.000
POV H314 C314 H31E 107.900 3.000
POV H314 C314 C315 109.470 3.000
POV H31E C314 C315 109.470 3.000
POV C314 C315 H315 109.470 3.000
POV C314 C315 H31F 109.470 3.000
POV C314 C315 C316 111.000 3.000
POV H315 C315 H31F 107.900 3.000
POV H315 C315 C316 109.470 3.000
POV H31F C315 C316 109.470 3.000
POV C315 C316 H31H 109.470 3.000
POV C315 C316 H31G 109.470 3.000
POV C315 C316 H316 109.470 3.000
POV H31H C316 H31G 109.470 3.000
POV H31H C316 H316 109.470 3.000
POV H31G C316 H316 109.470 3.000
POV C31 O31 C3 120.000 3.000
POV O31 C3 H3 109.470 3.000
POV O31 C3 H3A 109.470 3.000
POV O31 C3 C2 109.470 3.000
POV H3 C3 H3A 107.900 3.000
POV H3 C3 C2 109.470 3.000
POV H3A C3 C2 109.470 3.000
POV C3 C2 H2 108.340 3.000
POV C3 C2 C1 109.470 3.000
POV C3 C2 O21 109.470 3.000
POV H2 C2 C1 108.340 3.000
POV H2 C2 O21 109.470 3.000
POV C1 C2 O21 109.470 3.000
POV C2 C1 H1 109.470 3.000
POV C2 C1 H1A 109.470 3.000
POV C2 C1 O11 109.470 3.000
POV H1 C1 H1A 107.900 3.000
POV H1 C1 O11 109.470 3.000
POV H1A C1 O11 109.470 3.000
POV C1 O11 P 120.500 3.000
POV O11 P O13 108.200 3.000
POV O11 P O14 108.200 3.000
POV O11 P O12 102.600 3.000
POV O13 P O14 119.900 3.000
POV O13 P O12 108.200 3.000
POV O14 P O12 108.200 3.000
POV P O12 C11 120.500 3.000
POV O12 C11 H11 109.470 3.000
POV O12 C11 H11A 109.470 3.000
POV O12 C11 C12 109.470 3.000
POV H11 C11 H11A 107.900 3.000
POV H11 C11 C12 109.470 3.000
POV H11A C11 C12 109.470 3.000
POV C11 C12 H12 109.470 3.000
POV C11 C12 H12A 109.470 3.000
POV C11 C12 N 109.470 3.000
POV H12 C12 H12A 107.900 3.000
POV H12 C12 N 109.470 3.000
POV H12A C12 N 109.470 3.000
POV C12 N C15 109.470 3.000
POV C12 N C14 109.470 3.000
POV C12 N C13 109.470 3.000
POV C15 N C14 109.470 3.000
POV C15 N C13 109.470 3.000
POV C14 N C13 109.470 3.000
POV N C15 H15B 109.470 3.000
POV N C15 H15A 109.470 3.000
POV N C15 H15 109.470 3.000
POV H15B C15 H15A 109.470 3.000
POV H15B C15 H15 109.470 3.000
POV H15A C15 H15 109.470 3.000
POV N C14 H14B 109.470 3.000
POV N C14 H14A 109.470 3.000
POV N C14 H14 109.470 3.000
POV H14B C14 H14A 109.470 3.000
POV H14B C14 H14 109.470 3.000
POV H14A C14 H14 109.470 3.000
POV N C13 H13B 109.470 3.000
POV N C13 H13A 109.470 3.000
POV N C13 H13 109.470 3.000
POV H13B C13 H13A 109.470 3.000
POV H13B C13 H13 109.470 3.000
POV H13A C13 H13 109.470 3.000
POV C2 O21 C21 111.800 3.000
POV O21 C21 O22 119.000 3.000
POV O21 C21 C22 120.000 3.000
POV O22 C21 C22 120.500 3.000
POV C21 C22 H22 109.470 3.000
POV C21 C22 H22A 109.470 3.000
POV C21 C22 C23 109.470 3.000
POV H22 C22 H22A 107.900 3.000
POV H22 C22 C23 109.470 3.000
POV H22A C22 C23 109.470 3.000
POV C22 C23 H23 109.470 3.000
POV C22 C23 H23A 109.470 3.000
POV C22 C23 C24 111.000 3.000
POV H23 C23 H23A 107.900 3.000
POV H23 C23 C24 109.470 3.000
POV H23A C23 C24 109.470 3.000
POV C23 C24 H24 109.470 3.000
POV C23 C24 H24A 109.470 3.000
POV C23 C24 C25 111.000 3.000
POV H24 C24 H24A 107.900 3.000
POV H24 C24 C25 109.470 3.000
POV H24A C24 C25 109.470 3.000
POV C24 C25 H25 109.470 3.000
POV C24 C25 H25A 109.470 3.000
POV C24 C25 C26 111.000 3.000
POV H25 C25 H25A 107.900 3.000
POV H25 C25 C26 109.470 3.000
POV H25A C25 C26 109.470 3.000
POV C25 C26 H26 109.470 3.000
POV C25 C26 H26A 109.470 3.000
POV C25 C26 C27 111.000 3.000
POV H26 C26 H26A 107.900 3.000
POV H26 C26 C27 109.470 3.000
POV H26A C26 C27 109.470 3.000
POV C26 C27 H27 109.470 3.000
POV C26 C27 H27A 109.470 3.000
POV C26 C27 C28 111.000 3.000
POV H27 C27 H27A 107.900 3.000
POV H27 C27 C28 109.470 3.000
POV H27A C27 C28 109.470 3.000
POV C27 C28 H28 109.470 3.000
POV C27 C28 H28A 109.470 3.000
POV C27 C28 C29 109.470 3.000
POV H28 C28 H28A 107.900 3.000
POV H28 C28 C29 109.470 3.000
POV H28A C28 C29 109.470 3.000
POV C28 C29 H29 120.000 3.000
POV C28 C29 C210 120.000 3.000
POV H29 C29 C210 120.000 3.000
POV C29 C210 H210 120.000 3.000
POV C29 C210 C211 120.000 3.000
POV H210 C210 C211 120.000 3.000
POV C210 C211 H211 109.470 3.000
POV C210 C211 H21A 109.470 3.000
POV C210 C211 C212 109.470 3.000
POV H211 C211 H21A 107.900 3.000
POV H211 C211 C212 109.470 3.000
POV H21A C211 C212 109.470 3.000
POV C211 C212 H212 109.470 3.000
POV C211 C212 H21B 109.470 3.000
POV C211 C212 C213 111.000 3.000
POV H212 C212 H21B 107.900 3.000
POV H212 C212 C213 109.470 3.000
POV H21B C212 C213 109.470 3.000
POV C212 C213 H213 109.470 3.000
POV C212 C213 H21C 109.470 3.000
POV C212 C213 C214 111.000 3.000
POV H213 C213 H21C 107.900 3.000
POV H213 C213 C214 109.470 3.000
POV H21C C213 C214 109.470 3.000
POV C213 C214 H214 109.470 3.000
POV C213 C214 H21D 109.470 3.000
POV C213 C214 C215 111.000 3.000
POV H214 C214 H21D 107.900 3.000
POV H214 C214 C215 109.470 3.000
POV H21D C214 C215 109.470 3.000
POV C214 C215 H215 109.470 3.000
POV C214 C215 H21E 109.470 3.000
POV C214 C215 C216 111.000 3.000
POV H215 C215 H21E 107.900 3.000
POV H215 C215 C216 109.470 3.000
POV H21E C215 C216 109.470 3.000
POV C215 C216 H216 109.470 3.000
POV C215 C216 H21F 109.470 3.000
POV C215 C216 C217 111.000 3.000
POV H216 C216 H21F 107.900 3.000
POV H216 C216 C217 109.470 3.000
POV H21F C216 C217 109.470 3.000
POV C216 C217 H217 109.470 3.000
POV C216 C217 H21G 109.470 3.000
POV C216 C217 C218 111.000 3.000
POV H217 C217 H21G 107.900 3.000
POV H217 C217 C218 109.470 3.000
POV H21G C217 C218 109.470 3.000
POV C217 C218 H21J 109.470 3.000
POV C217 C218 H21H 109.470 3.000
POV C217 C218 H218 109.470 3.000
POV H21J C218 H21H 109.470 3.000
POV H21J C218 H218 109.470 3.000
POV H21H C218 H218 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
POV var_1 O32 C31 C32 C33 0.028 20.000 3
POV var_2 C31 C32 C33 C34 179.973 20.000 3
POV var_3 C32 C33 C34 C35 180.000 20.000 3
POV var_4 C33 C34 C35 C36 -179.961 20.000 3
POV var_5 C34 C35 C36 C37 -179.985 20.000 3
POV var_6 C35 C36 C37 C38 179.976 20.000 3
POV var_7 C36 C37 C38 C39 179.985 20.000 3
POV var_8 C37 C38 C39 C310 -179.964 20.000 3
POV var_9 C38 C39 C310 C311 180.000 20.000 3
POV var_10 C39 C310 C311 C312 179.948 20.000 3
POV var_11 C310 C311 C312 C313 179.985 20.000 3
POV var_12 C311 C312 C313 C314 -179.976 20.000 3
POV var_13 C312 C313 C314 C315 -179.985 20.000 3
POV var_14 C313 C314 C315 C316 179.976 20.000 3
POV var_15 C314 C315 C316 H316 179.992 20.000 3
POV var_16 O32 C31 O31 C3 -0.017 20.000 1
POV var_17 C31 O31 C3 C2 -179.988 20.000 1
POV var_18 O31 C3 C2 O21 66.712 20.000 3
POV var_19 C3 C2 C1 O11 55.079 20.000 3
POV var_20 C2 C1 O11 P 179.996 20.000 1
POV var_21 C1 O11 P O12 174.989 20.000 1
POV var_22 O11 P O12 C11 -174.992 20.000 1
POV var_23 P O12 C11 C12 179.953 20.000 1
POV var_24 O12 C11 C12 N 67.644 20.000 3
POV var_25 C11 C12 N C13 53.114 20.000 1
POV var_26 C12 N C15 H15 76.543 20.000 1
POV var_27 C12 N C14 H14 60.035 20.000 1
POV var_28 C12 N C13 H13 59.999 20.000 1
POV var_29 C3 C2 O21 C21 149.367 20.000 1
POV var_30 C2 O21 C21 C22 179.989 20.000 1
POV var_31 O21 C21 C22 C23 -179.974 20.000 3
POV var_32 C21 C22 C23 C24 -179.965 20.000 3
POV var_33 C22 C23 C24 C25 180.000 20.000 3
POV var_34 C23 C24 C25 C26 179.997 20.000 3
POV var_35 C24 C25 C26 C27 179.995 20.000 3
POV var_36 C25 C26 C27 C28 179.958 20.000 3
POV var_37 C26 C27 C28 C29 179.953 20.000 3
POV var_38 C27 C28 C29 C210 126.374 20.000 1
POV CONST_1 C28 C29 C210 C211 7.121 0.000 0
POV var_39 C29 C210 C211 C212 126.352 20.000 1
POV var_40 C210 C211 C212 C213 180.000 20.000 3
POV var_41 C211 C212 C213 C214 179.972 20.000 3
POV var_42 C212 C213 C214 C215 179.972 20.000 3
POV var_43 C213 C214 C215 C216 180.000 20.000 3
POV var_44 C214 C215 C216 C217 -179.972 20.000 3
POV var_45 C215 C216 C217 C218 -179.972 20.000 3
POV var_46 C216 C217 C218 H218 -59.992 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
POV chir_01 N C12 C13 C14 negativ
POV chir_02 C2 C1 C3 O21 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
POV plan-1 C210 0.020
POV plan-1 C211 0.020
POV plan-1 C29 0.020
POV plan-1 H210 0.020
POV plan-1 C28 0.020
POV plan-1 H29 0.020
POV plan-2 C21 0.020
POV plan-2 O21 0.020
POV plan-2 C22 0.020
POV plan-2 O22 0.020
POV plan-3 C31 0.020
POV plan-3 O31 0.020
POV plan-3 C32 0.020
POV plan-3 O32 0.020
# ------------------------------------------------------
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