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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
LOP LOP '"(1R)-2-{[(R)-(2-AMINOETHOXY)(HYDROX' non-polymer 112 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LOP
#
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
LOP O8 O O -0.500 0.000 0.000 0.000
LOP C24 C C 0.000 -0.885 0.198 0.862
LOP C25 C CH2 0.000 -0.883 -0.600 2.141
LOP H251 H H 0.000 -1.819 -1.158 2.222
LOP H252 H H 0.000 -0.790 0.078 2.992
LOP C26 C CH2 0.000 0.295 -1.575 2.132
LOP H261 H H 0.000 1.229 -1.015 2.051
LOP H262 H H 0.000 0.201 -2.251 1.279
LOP C27 C CH2 0.000 0.296 -2.386 3.430
LOP H271 H H 0.000 -0.639 -2.944 3.510
LOP H272 H H 0.000 0.389 -1.709 4.281
LOP C28 C CH2 0.000 1.475 -3.361 3.421
LOP H281 H H 0.000 2.409 -2.802 3.340
LOP H282 H H 0.000 1.381 -4.037 2.568
LOP C29 C CH2 0.000 1.475 -4.172 4.718
LOP H291 H H 0.000 0.539 -4.730 4.798
LOP H292 H H 0.000 1.567 -3.496 5.570
LOP C30 C CH2 0.000 2.653 -5.148 4.709
LOP H301 H H 0.000 3.587 -4.588 4.628
LOP H302 H H 0.000 2.559 -5.823 3.857
LOP C31 C CH2 0.000 2.653 -5.959 6.008
LOP H311 H H 0.000 1.718 -6.517 6.088
LOP H312 H H 0.000 2.746 -5.282 6.859
LOP C32 C CH2 0.000 3.832 -6.934 5.998
LOP H321 H H 0.000 4.767 -6.375 5.916
LOP H322 H H 0.000 3.739 -7.610 5.146
LOP C33 C CH2 0.000 3.833 -7.744 7.296
LOP H331 H H 0.000 2.897 -8.301 7.377
LOP H332 H H 0.000 3.926 -7.066 8.148
LOP C34 C CH2 0.000 5.011 -8.720 7.288
LOP H341 H H 0.000 5.946 -8.161 7.206
LOP H342 H H 0.000 4.917 -9.396 6.435
LOP C35 C CH3 0.000 5.012 -9.530 8.585
LOP H353 H H 0.000 4.106 -10.075 8.667
LOP H352 H H 0.000 5.828 -10.207 8.583
LOP H351 H H 0.000 5.103 -8.876 9.415
LOP O6 O O2 -0.500 -1.770 1.060 0.663
LOP C5 C CH2 0.000 -1.834 1.891 -0.583
LOP H51 H H 0.000 -1.927 1.214 -1.434
LOP H52 H H 0.000 -0.899 2.449 -0.663
LOP C4 C CH1 0.000 -3.013 2.867 -0.574
LOP H4 H H 0.000 -2.932 3.522 -1.454
LOP C3 C CH2 0.000 -2.949 3.733 0.686
LOP H31 H H 0.000 -3.836 4.369 0.735
LOP H32 H H 0.000 -2.055 4.360 0.651
LOP O2 O O2 0.000 -2.898 2.892 1.839
LOP P1 P P 0.000 -2.832 3.863 3.121
LOP O3 O OP -0.500 -1.561 4.628 3.098
LOP O4 O OP -0.500 -3.976 4.807 3.085
LOP O1 O O2 0.000 -2.904 2.983 4.466
LOP C2 C CH2 0.000 -2.960 3.901 5.560
LOP H21 H H 0.000 -3.847 4.531 5.459
LOP H22 H H 0.000 -2.067 4.529 5.553
LOP C1 C CH2 0.000 -3.031 3.126 6.876
LOP H11 H H 0.000 -3.875 2.434 6.845
LOP H12 H H 0.000 -3.165 3.825 7.704
LOP N1 N NH2 0.000 -1.785 2.372 7.067
LOP HN12 H H 0.000 -1.792 1.358 7.053
LOP HN11 H H 0.000 -0.909 2.860 7.214
LOP O5 O O2 -0.500 -4.333 2.158 -0.626
LOP C6 C C 0.000 -5.350 2.647 -1.165
LOP O7 O O -0.500 -5.294 3.780 -1.693
LOP C7 C CH2 0.000 -6.643 1.874 -1.177
LOP H71 H H 0.000 -6.957 1.675 -0.150
LOP H72 H H 0.000 -6.496 0.928 -1.701
LOP C8 C CH2 0.000 -7.721 2.693 -1.891
LOP H81 H H 0.000 -7.404 2.893 -2.917
LOP H82 H H 0.000 -7.866 3.639 -1.365
LOP C9 C CH2 0.000 -9.034 1.907 -1.904
LOP H91 H H 0.000 -9.348 1.706 -0.878
LOP H92 H H 0.000 -8.885 0.961 -2.430
LOP C10 C CH2 0.000 -10.111 2.725 -2.618
LOP H101 H H 0.000 -9.795 2.925 -3.644
LOP H102 H H 0.000 -10.256 3.671 -2.093
LOP C11 C CH2 0.000 -11.424 1.940 -2.630
LOP H111 H H 0.000 -11.737 1.741 -1.604
LOP H112 H H 0.000 -11.276 0.993 -3.154
LOP C12 C CH2 0.000 -12.501 2.758 -3.346
LOP H121 H H 0.000 -12.185 2.958 -4.372
LOP H122 H H 0.000 -12.647 3.705 -2.821
LOP C13 C CH2 0.000 -13.814 1.972 -3.358
LOP H131 H H 0.000 -14.127 1.772 -2.331
LOP H132 H H 0.000 -13.666 1.026 -3.883
LOP C14 C C1 0.000 -14.875 2.779 -4.061
LOP H14 H H 0.000 -15.070 3.794 -3.758
LOP C15 C C1 0.000 -15.561 2.244 -5.041
LOP H15 H H 0.000 -16.233 2.853 -5.623
LOP C16 C CH2 0.000 -15.412 0.778 -5.354
LOP H161 H H 0.000 -14.782 0.308 -4.597
LOP H162 H H 0.000 -14.948 0.662 -6.336
LOP C17 C CH2 0.000 -16.791 0.114 -5.357
LOP H171 H H 0.000 -17.420 0.587 -6.114
LOP H172 H H 0.000 -17.253 0.233 -4.375
LOP C18 C CH2 0.000 -16.640 -1.375 -5.675
LOP H181 H H 0.000 -16.010 -1.846 -4.918
LOP H182 H H 0.000 -16.176 -1.492 -6.656
LOP C19 C CH2 0.000 -18.018 -2.038 -5.678
LOP H191 H H 0.000 -18.647 -1.565 -6.435
LOP H192 H H 0.000 -18.481 -1.919 -4.696
LOP C20 C CH2 0.000 -17.866 -3.527 -5.995
LOP H201 H H 0.000 -17.236 -3.998 -5.238
LOP H202 H H 0.000 -17.403 -3.644 -6.977
LOP C21 C CH2 0.000 -19.245 -4.190 -5.998
LOP H211 H H 0.000 -19.874 -3.717 -6.755
LOP H212 H H 0.000 -19.707 -4.071 -5.016
LOP C22 C CH2 0.000 -19.094 -5.679 -6.316
LOP H221 H H 0.000 -18.464 -6.150 -5.559
LOP H222 H H 0.000 -18.630 -5.796 -7.298
LOP C23 C CH3 0.000 -20.473 -6.343 -6.319
LOP H233 H H 0.000 -21.086 -5.889 -7.055
LOP H232 H H 0.000 -20.371 -7.376 -6.538
LOP H231 H H 0.000 -20.925 -6.231 -5.367
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
LOP O8 n/a C24 START
LOP C24 O8 O6 .
LOP C25 C24 C26 .
LOP H251 C25 . .
LOP H252 C25 . .
LOP C26 C25 C27 .
LOP H261 C26 . .
LOP H262 C26 . .
LOP C27 C26 C28 .
LOP H271 C27 . .
LOP H272 C27 . .
LOP C28 C27 C29 .
LOP H281 C28 . .
LOP H282 C28 . .
LOP C29 C28 C30 .
LOP H291 C29 . .
LOP H292 C29 . .
LOP C30 C29 C31 .
LOP H301 C30 . .
LOP H302 C30 . .
LOP C31 C30 C32 .
LOP H311 C31 . .
LOP H312 C31 . .
LOP C32 C31 C33 .
LOP H321 C32 . .
LOP H322 C32 . .
LOP C33 C32 C34 .
LOP H331 C33 . .
LOP H332 C33 . .
LOP C34 C33 C35 .
LOP H341 C34 . .
LOP H342 C34 . .
LOP C35 C34 H351 .
LOP H353 C35 . .
LOP H352 C35 . .
LOP H351 C35 . .
LOP O6 C24 C5 .
LOP C5 O6 C4 .
LOP H51 C5 . .
LOP H52 C5 . .
LOP C4 C5 O5 .
LOP H4 C4 . .
LOP C3 C4 O2 .
LOP H31 C3 . .
LOP H32 C3 . .
LOP O2 C3 P1 .
LOP P1 O2 O1 .
LOP O3 P1 . .
LOP O4 P1 . .
LOP O1 P1 C2 .
LOP C2 O1 C1 .
LOP H21 C2 . .
LOP H22 C2 . .
LOP C1 C2 N1 .
LOP H11 C1 . .
LOP H12 C1 . .
LOP N1 C1 HN11 .
LOP HN12 N1 . .
LOP HN11 N1 . .
LOP O5 C4 C6 .
LOP C6 O5 C7 .
LOP O7 C6 . .
LOP C7 C6 C8 .
LOP H71 C7 . .
LOP H72 C7 . .
LOP C8 C7 C9 .
LOP H81 C8 . .
LOP H82 C8 . .
LOP C9 C8 C10 .
LOP H91 C9 . .
LOP H92 C9 . .
LOP C10 C9 C11 .
LOP H101 C10 . .
LOP H102 C10 . .
LOP C11 C10 C12 .
LOP H111 C11 . .
LOP H112 C11 . .
LOP C12 C11 C13 .
LOP H121 C12 . .
LOP H122 C12 . .
LOP C13 C12 C14 .
LOP H131 C13 . .
LOP H132 C13 . .
LOP C14 C13 C15 .
LOP H14 C14 . .
LOP C15 C14 C16 .
LOP H15 C15 . .
LOP C16 C15 C17 .
LOP H161 C16 . .
LOP H162 C16 . .
LOP C17 C16 C18 .
LOP H171 C17 . .
LOP H172 C17 . .
LOP C18 C17 C19 .
LOP H181 C18 . .
LOP H182 C18 . .
LOP C19 C18 C20 .
LOP H191 C19 . .
LOP H192 C19 . .
LOP C20 C19 C21 .
LOP H201 C20 . .
LOP H202 C20 . .
LOP C21 C20 C22 .
LOP H211 C21 . .
LOP H212 C21 . .
LOP C22 C21 C23 .
LOP H221 C22 . .
LOP H222 C22 . .
LOP C23 C22 H231 .
LOP H233 C23 . .
LOP H232 C23 . .
LOP H231 C23 . 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
LOP N1 C1 single 1.450 0.020
LOP HN11 N1 single 1.010 0.020
LOP HN12 N1 single 1.010 0.020
LOP C1 C2 single 1.524 0.020
LOP H11 C1 single 1.092 0.020
LOP H12 C1 single 1.092 0.020
LOP C2 O1 single 1.426 0.020
LOP H21 C2 single 1.092 0.020
LOP H22 C2 single 1.092 0.020
LOP O1 P1 single 1.610 0.020
LOP P1 O2 single 1.610 0.020
LOP O3 P1 deloc 1.510 0.020
LOP O4 P1 deloc 1.510 0.020
LOP O2 C3 single 1.426 0.020
LOP C3 C4 single 1.524 0.020
LOP H31 C3 single 1.092 0.020
LOP H32 C3 single 1.092 0.020
LOP C4 C5 single 1.524 0.020
LOP O5 C4 single 1.426 0.020
LOP H4 C4 single 1.099 0.020
LOP C5 O6 single 1.426 0.020
LOP H51 C5 single 1.092 0.020
LOP H52 C5 single 1.092 0.020
LOP C6 O5 deloc 1.454 0.020
LOP O6 C24 deloc 1.454 0.020
LOP O7 C6 deloc 1.220 0.020
LOP C7 C6 single 1.510 0.020
LOP C8 C7 single 1.524 0.020
LOP H71 C7 single 1.092 0.020
LOP H72 C7 single 1.092 0.020
LOP C9 C8 single 1.524 0.020
LOP H81 C8 single 1.092 0.020
LOP H82 C8 single 1.092 0.020
LOP C10 C9 single 1.524 0.020
LOP H91 C9 single 1.092 0.020
LOP H92 C9 single 1.092 0.020
LOP C11 C10 single 1.524 0.020
LOP H101 C10 single 1.092 0.020
LOP H102 C10 single 1.092 0.020
LOP C12 C11 single 1.524 0.020
LOP H111 C11 single 1.092 0.020
LOP H112 C11 single 1.092 0.020
LOP C13 C12 single 1.524 0.020
LOP H121 C12 single 1.092 0.020
LOP H122 C12 single 1.092 0.020
LOP C14 C13 single 1.510 0.020
LOP H131 C13 single 1.092 0.020
LOP H132 C13 single 1.092 0.020
LOP C15 C14 double 1.330 0.020
LOP H14 C14 single 1.077 0.020
LOP C16 C15 single 1.510 0.020
LOP H15 C15 single 1.077 0.020
LOP C17 C16 single 1.524 0.020
LOP H161 C16 single 1.092 0.020
LOP H162 C16 single 1.092 0.020
LOP C18 C17 single 1.524 0.020
LOP H171 C17 single 1.092 0.020
LOP H172 C17 single 1.092 0.020
LOP C19 C18 single 1.524 0.020
LOP H181 C18 single 1.092 0.020
LOP H182 C18 single 1.092 0.020
LOP C20 C19 single 1.524 0.020
LOP H191 C19 single 1.092 0.020
LOP H192 C19 single 1.092 0.020
LOP C21 C20 single 1.524 0.020
LOP H201 C20 single 1.092 0.020
LOP H202 C20 single 1.092 0.020
LOP C22 C21 single 1.524 0.020
LOP H211 C21 single 1.092 0.020
LOP H212 C21 single 1.092 0.020
LOP C23 C22 single 1.513 0.020
LOP H221 C22 single 1.092 0.020
LOP H222 C22 single 1.092 0.020
LOP H231 C23 single 1.059 0.020
LOP H232 C23 single 1.059 0.020
LOP H233 C23 single 1.059 0.020
LOP C24 O8 deloc 1.220 0.020
LOP C25 C24 single 1.510 0.020
LOP C26 C25 single 1.524 0.020
LOP H251 C25 single 1.092 0.020
LOP H252 C25 single 1.092 0.020
LOP C27 C26 single 1.524 0.020
LOP H261 C26 single 1.092 0.020
LOP H262 C26 single 1.092 0.020
LOP C28 C27 single 1.524 0.020
LOP H271 C27 single 1.092 0.020
LOP H272 C27 single 1.092 0.020
LOP C29 C28 single 1.524 0.020
LOP H281 C28 single 1.092 0.020
LOP H282 C28 single 1.092 0.020
LOP C30 C29 single 1.524 0.020
LOP H291 C29 single 1.092 0.020
LOP H292 C29 single 1.092 0.020
LOP C31 C30 single 1.524 0.020
LOP H301 C30 single 1.092 0.020
LOP H302 C30 single 1.092 0.020
LOP C32 C31 single 1.524 0.020
LOP H311 C31 single 1.092 0.020
LOP H312 C31 single 1.092 0.020
LOP C33 C32 single 1.524 0.020
LOP H321 C32 single 1.092 0.020
LOP H322 C32 single 1.092 0.020
LOP C34 C33 single 1.524 0.020
LOP H331 C33 single 1.092 0.020
LOP H332 C33 single 1.092 0.020
LOP C35 C34 single 1.513 0.020
LOP H341 C34 single 1.092 0.020
LOP H342 C34 single 1.092 0.020
LOP H351 C35 single 1.059 0.020
LOP H352 C35 single 1.059 0.020
LOP H353 C35 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
LOP O8 C24 C25 120.500 3.000
LOP O8 C24 O6 119.000 3.000
LOP C25 C24 O6 120.000 3.000
LOP C24 C25 H251 109.470 3.000
LOP C24 C25 H252 109.470 3.000
LOP C24 C25 C26 109.470 3.000
LOP H251 C25 H252 107.900 3.000
LOP H251 C25 C26 109.470 3.000
LOP H252 C25 C26 109.470 3.000
LOP C25 C26 H261 109.470 3.000
LOP C25 C26 H262 109.470 3.000
LOP C25 C26 C27 111.000 3.000
LOP H261 C26 H262 107.900 3.000
LOP H261 C26 C27 109.470 3.000
LOP H262 C26 C27 109.470 3.000
LOP C26 C27 H271 109.470 3.000
LOP C26 C27 H272 109.470 3.000
LOP C26 C27 C28 111.000 3.000
LOP H271 C27 H272 107.900 3.000
LOP H271 C27 C28 109.470 3.000
LOP H272 C27 C28 109.470 3.000
LOP C27 C28 H281 109.470 3.000
LOP C27 C28 H282 109.470 3.000
LOP C27 C28 C29 111.000 3.000
LOP H281 C28 H282 107.900 3.000
LOP H281 C28 C29 109.470 3.000
LOP H282 C28 C29 109.470 3.000
LOP C28 C29 H291 109.470 3.000
LOP C28 C29 H292 109.470 3.000
LOP C28 C29 C30 111.000 3.000
LOP H291 C29 H292 107.900 3.000
LOP H291 C29 C30 109.470 3.000
LOP H292 C29 C30 109.470 3.000
LOP C29 C30 H301 109.470 3.000
LOP C29 C30 H302 109.470 3.000
LOP C29 C30 C31 111.000 3.000
LOP H301 C30 H302 107.900 3.000
LOP H301 C30 C31 109.470 3.000
LOP H302 C30 C31 109.470 3.000
LOP C30 C31 H311 109.470 3.000
LOP C30 C31 H312 109.470 3.000
LOP C30 C31 C32 111.000 3.000
LOP H311 C31 H312 107.900 3.000
LOP H311 C31 C32 109.470 3.000
LOP H312 C31 C32 109.470 3.000
LOP C31 C32 H321 109.470 3.000
LOP C31 C32 H322 109.470 3.000
LOP C31 C32 C33 111.000 3.000
LOP H321 C32 H322 107.900 3.000
LOP H321 C32 C33 109.470 3.000
LOP H322 C32 C33 109.470 3.000
LOP C32 C33 H331 109.470 3.000
LOP C32 C33 H332 109.470 3.000
LOP C32 C33 C34 111.000 3.000
LOP H331 C33 H332 107.900 3.000
LOP H331 C33 C34 109.470 3.000
LOP H332 C33 C34 109.470 3.000
LOP C33 C34 H341 109.470 3.000
LOP C33 C34 H342 109.470 3.000
LOP C33 C34 C35 111.000 3.000
LOP H341 C34 H342 107.900 3.000
LOP H341 C34 C35 109.470 3.000
LOP H342 C34 C35 109.470 3.000
LOP C34 C35 H353 109.470 3.000
LOP C34 C35 H352 109.470 3.000
LOP C34 C35 H351 109.470 3.000
LOP H353 C35 H352 109.470 3.000
LOP H353 C35 H351 109.470 3.000
LOP H352 C35 H351 109.470 3.000
LOP C24 O6 C5 120.000 3.000
LOP O6 C5 H51 109.470 3.000
LOP O6 C5 H52 109.470 3.000
LOP O6 C5 C4 109.470 3.000
LOP H51 C5 H52 107.900 3.000
LOP H51 C5 C4 109.470 3.000
LOP H52 C5 C4 109.470 3.000
LOP C5 C4 H4 108.340 3.000
LOP C5 C4 C3 109.470 3.000
LOP C5 C4 O5 109.470 3.000
LOP H4 C4 C3 108.340 3.000
LOP H4 C4 O5 109.470 3.000
LOP C3 C4 O5 109.470 3.000
LOP C4 C3 H31 109.470 3.000
LOP C4 C3 H32 109.470 3.000
LOP C4 C3 O2 109.470 3.000
LOP H31 C3 H32 107.900 3.000
LOP H31 C3 O2 109.470 3.000
LOP H32 C3 O2 109.470 3.000
LOP C3 O2 P1 120.500 3.000
LOP O2 P1 O3 108.200 3.000
LOP O2 P1 O4 108.200 3.000
LOP O2 P1 O1 102.600 3.000
LOP O3 P1 O4 119.900 3.000
LOP O3 P1 O1 108.200 3.000
LOP O4 P1 O1 108.200 3.000
LOP P1 O1 C2 120.500 3.000
LOP O1 C2 H21 109.470 3.000
LOP O1 C2 H22 109.470 3.000
LOP O1 C2 C1 109.470 3.000
LOP H21 C2 H22 107.900 3.000
LOP H21 C2 C1 109.470 3.000
LOP H22 C2 C1 109.470 3.000
LOP C2 C1 H11 109.470 3.000
LOP C2 C1 H12 109.470 3.000
LOP C2 C1 N1 109.470 3.000
LOP H11 C1 H12 107.900 3.000
LOP H11 C1 N1 109.470 3.000
LOP H12 C1 N1 109.470 3.000
LOP C1 N1 HN12 120.000 3.000
LOP C1 N1 HN11 120.000 3.000
LOP HN12 N1 HN11 120.000 3.000
LOP C4 O5 C6 111.800 3.000
LOP O5 C6 O7 119.000 3.000
LOP O5 C6 C7 120.000 3.000
LOP O7 C6 C7 120.500 3.000
LOP C6 C7 H71 109.470 3.000
LOP C6 C7 H72 109.470 3.000
LOP C6 C7 C8 109.470 3.000
LOP H71 C7 H72 107.900 3.000
LOP H71 C7 C8 109.470 3.000
LOP H72 C7 C8 109.470 3.000
LOP C7 C8 H81 109.470 3.000
LOP C7 C8 H82 109.470 3.000
LOP C7 C8 C9 111.000 3.000
LOP H81 C8 H82 107.900 3.000
LOP H81 C8 C9 109.470 3.000
LOP H82 C8 C9 109.470 3.000
LOP C8 C9 H91 109.470 3.000
LOP C8 C9 H92 109.470 3.000
LOP C8 C9 C10 111.000 3.000
LOP H91 C9 H92 107.900 3.000
LOP H91 C9 C10 109.470 3.000
LOP H92 C9 C10 109.470 3.000
LOP C9 C10 H101 109.470 3.000
LOP C9 C10 H102 109.470 3.000
LOP C9 C10 C11 111.000 3.000
LOP H101 C10 H102 107.900 3.000
LOP H101 C10 C11 109.470 3.000
LOP H102 C10 C11 109.470 3.000
LOP C10 C11 H111 109.470 3.000
LOP C10 C11 H112 109.470 3.000
LOP C10 C11 C12 111.000 3.000
LOP H111 C11 H112 107.900 3.000
LOP H111 C11 C12 109.470 3.000
LOP H112 C11 C12 109.470 3.000
LOP C11 C12 H121 109.470 3.000
LOP C11 C12 H122 109.470 3.000
LOP C11 C12 C13 111.000 3.000
LOP H121 C12 H122 107.900 3.000
LOP H121 C12 C13 109.470 3.000
LOP H122 C12 C13 109.470 3.000
LOP C12 C13 H131 109.470 3.000
LOP C12 C13 H132 109.470 3.000
LOP C12 C13 C14 109.470 3.000
LOP H131 C13 H132 107.900 3.000
LOP H131 C13 C14 109.470 3.000
LOP H132 C13 C14 109.470 3.000
LOP C13 C14 H14 120.000 3.000
LOP C13 C14 C15 120.000 3.000
LOP H14 C14 C15 120.000 3.000
LOP C14 C15 H15 120.000 3.000
LOP C14 C15 C16 120.000 3.000
LOP H15 C15 C16 120.000 3.000
LOP C15 C16 H161 109.470 3.000
LOP C15 C16 H162 109.470 3.000
LOP C15 C16 C17 109.470 3.000
LOP H161 C16 H162 107.900 3.000
LOP H161 C16 C17 109.470 3.000
LOP H162 C16 C17 109.470 3.000
LOP C16 C17 H171 109.470 3.000
LOP C16 C17 H172 109.470 3.000
LOP C16 C17 C18 111.000 3.000
LOP H171 C17 H172 107.900 3.000
LOP H171 C17 C18 109.470 3.000
LOP H172 C17 C18 109.470 3.000
LOP C17 C18 H181 109.470 3.000
LOP C17 C18 H182 109.470 3.000
LOP C17 C18 C19 111.000 3.000
LOP H181 C18 H182 107.900 3.000
LOP H181 C18 C19 109.470 3.000
LOP H182 C18 C19 109.470 3.000
LOP C18 C19 H191 109.470 3.000
LOP C18 C19 H192 109.470 3.000
LOP C18 C19 C20 111.000 3.000
LOP H191 C19 H192 107.900 3.000
LOP H191 C19 C20 109.470 3.000
LOP H192 C19 C20 109.470 3.000
LOP C19 C20 H201 109.470 3.000
LOP C19 C20 H202 109.470 3.000
LOP C19 C20 C21 111.000 3.000
LOP H201 C20 H202 107.900 3.000
LOP H201 C20 C21 109.470 3.000
LOP H202 C20 C21 109.470 3.000
LOP C20 C21 H211 109.470 3.000
LOP C20 C21 H212 109.470 3.000
LOP C20 C21 C22 111.000 3.000
LOP H211 C21 H212 107.900 3.000
LOP H211 C21 C22 109.470 3.000
LOP H212 C21 C22 109.470 3.000
LOP C21 C22 H221 109.470 3.000
LOP C21 C22 H222 109.470 3.000
LOP C21 C22 C23 111.000 3.000
LOP H221 C22 H222 107.900 3.000
LOP H221 C22 C23 109.470 3.000
LOP H222 C22 C23 109.470 3.000
LOP C22 C23 H233 109.470 3.000
LOP C22 C23 H232 109.470 3.000
LOP C22 C23 H231 109.470 3.000
LOP H233 C23 H232 109.470 3.000
LOP H233 C23 H231 109.470 3.000
LOP H232 C23 H231 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
LOP var_1 O8 C24 C25 C26 -0.030 20.000 3
LOP var_2 C24 C25 C26 C27 -179.954 20.000 3
LOP var_3 C25 C26 C27 C28 180.000 20.000 3
LOP var_4 C26 C27 C28 C29 -179.974 20.000 3
LOP var_5 C27 C28 C29 C30 180.000 20.000 3
LOP var_6 C28 C29 C30 C31 179.969 20.000 3
LOP var_7 C29 C30 C31 C32 179.995 20.000 3
LOP var_8 C30 C31 C32 C33 179.970 20.000 3
LOP var_9 C31 C32 C33 C34 179.975 20.000 3
LOP var_10 C32 C33 C34 C35 -179.995 20.000 3
LOP var_11 C33 C34 C35 H351 -59.953 20.000 3
LOP var_12 O8 C24 O6 C5 0.024 20.000 1
LOP var_13 C24 O6 C5 C4 -179.999 20.000 1
LOP var_14 O6 C5 C4 O5 -66.636 20.000 3
LOP var_15 C5 C4 C3 O2 -55.024 20.000 3
LOP var_16 C4 C3 O2 P1 179.994 20.000 1
LOP var_17 C3 O2 P1 O1 175.042 20.000 1
LOP var_18 O2 P1 O1 C2 -175.006 20.000 1
LOP var_19 P1 O1 C2 C1 179.961 20.000 1
LOP var_20 O1 C2 C1 N1 65.024 20.000 3
LOP var_21 C2 C1 N1 HN11 66.261 20.000 1
LOP var_22 C5 C4 O5 C6 -149.404 20.000 1
LOP var_23 C4 O5 C6 C7 -179.956 20.000 1
LOP var_24 O5 C6 C7 C8 179.965 20.000 3
LOP var_25 C6 C7 C8 C9 179.940 20.000 3
LOP var_26 C7 C8 C9 C10 180.000 20.000 3
LOP var_27 C8 C9 C10 C11 -179.942 20.000 3
LOP var_28 C9 C10 C11 C12 -179.957 20.000 3
LOP var_29 C10 C11 C12 C13 179.984 20.000 3
LOP var_30 C11 C12 C13 C14 179.942 20.000 3
LOP var_31 C12 C13 C14 C15 127.619 20.000 1
LOP CONST_1 C13 C14 C15 C16 7.517 0.000 0
LOP var_32 C14 C15 C16 C17 126.333 20.000 1
LOP var_33 C15 C16 C17 C18 -179.994 20.000 3
LOP var_34 C16 C17 C18 C19 -179.992 20.000 3
LOP var_35 C17 C18 C19 C20 -179.977 20.000 3
LOP var_36 C18 C19 C20 C21 180.000 20.000 3
LOP var_37 C19 C20 C21 C22 179.977 20.000 3
LOP var_38 C20 C21 C22 C23 179.993 20.000 3
LOP var_39 C21 C22 C23 H231 -59.937 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
LOP chir_01 C4 C3 C5 O5 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
LOP plan-1 N1 0.020
LOP plan-1 C1 0.020
LOP plan-1 HN11 0.020
LOP plan-1 HN12 0.020
LOP plan-2 C6 0.020
LOP plan-2 O5 0.020
LOP plan-2 O7 0.020
LOP plan-2 C7 0.020
LOP plan-3 C14 0.020
LOP plan-3 C13 0.020
LOP plan-3 C15 0.020
LOP plan-3 H14 0.020
LOP plan-3 C16 0.020
LOP plan-3 H15 0.020
LOP plan-4 C24 0.020
LOP plan-4 O6 0.020
LOP plan-4 O8 0.020
LOP plan-4 C25 0.020
# ------------------------------------------------------
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