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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
MYY MYY '(2R)-3-(PHOSPHONOOXY)-2-(TETRADECANO' non-polymer 105 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MYY
#
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
MYY O9 O O -0.500 0.000 0.000 0.000
MYY C7 C C 0.000 -1.213 0.305 -0.041
MYY C8 C CH2 0.000 -1.666 1.658 0.445
MYY H8C1 H H 0.000 -2.374 1.530 1.266
MYY H8C2 H H 0.000 -2.152 2.193 -0.373
MYY C9 C CH2 0.000 -0.456 2.457 0.932
MYY H9C1 H H 0.000 0.252 2.583 0.110
MYY H9C2 H H 0.000 0.030 1.920 1.749
MYY C10 C CH2 0.000 -0.917 3.831 1.426
MYY H101 H H 0.000 -1.625 3.703 2.248
MYY H102 H H 0.000 -1.404 4.366 0.608
MYY C11 C CH2 0.000 0.293 4.630 1.912
MYY H111 H H 0.000 1.000 4.756 1.089
MYY H112 H H 0.000 0.780 4.093 2.728
MYY C12 C CH2 0.000 -0.168 6.003 2.405
MYY H121 H H 0.000 -0.875 5.875 3.227
MYY H122 H H 0.000 -0.655 6.538 1.587
MYY C13 C CH2 0.000 1.043 6.803 2.891
MYY H131 H H 0.000 1.749 6.929 2.068
MYY H132 H H 0.000 1.529 6.265 3.708
MYY C14 C CH2 0.000 0.582 8.175 3.385
MYY H141 H H 0.000 -0.126 8.047 4.206
MYY H142 H H 0.000 0.095 8.711 2.567
MYY C15 C CH2 0.000 1.792 8.975 3.872
MYY H151 H H 0.000 2.499 9.100 3.049
MYY H152 H H 0.000 2.277 8.437 4.689
MYY C16 C CH2 0.000 1.332 10.348 4.365
MYY H161 H H 0.000 0.624 10.221 5.186
MYY H162 H H 0.000 0.846 10.884 3.546
MYY C17 C CH2 0.000 2.542 11.148 4.852
MYY H171 H H 0.000 3.250 11.273 4.030
MYY H172 H H 0.000 3.028 10.611 5.669
MYY C18 C CH2 0.000 2.081 12.521 5.344
MYY H181 H H 0.000 1.373 12.394 6.166
MYY H182 H H 0.000 1.595 13.057 4.526
MYY C19 C CH2 0.000 3.291 13.321 5.831
MYY H191 H H 0.000 3.999 13.446 5.009
MYY H192 H H 0.000 3.777 12.784 6.649
MYY C20 C CH3 0.000 2.830 14.694 6.324
MYY H203 H H 0.000 2.359 15.217 5.532
MYY H202 H H 0.000 2.143 14.574 7.123
MYY H201 H H 0.000 3.667 15.251 6.662
MYY O7 O O2 -0.500 -2.049 -0.513 -0.485
MYY C5 C CH1 0.000 -1.672 -1.877 -0.984
MYY H5 H H 0.000 -0.650 -1.833 -1.385
MYY C4 C CH2 0.000 -1.698 -2.870 0.178
MYY H4C1 H H 0.000 -1.098 -2.480 1.003
MYY H4C2 H H 0.000 -1.284 -3.826 -0.152
MYY O6 O O2 0.000 -3.046 -3.058 0.615
MYY P P P 0.000 -2.999 -4.110 1.833
MYY O5 O OP -0.666 -2.047 -3.607 2.897
MYY O3 O OP -0.666 -2.520 -5.451 1.322
MYY O4 O OP -0.666 -4.383 -4.260 2.424
MYY C6 C CH2 0.000 -2.610 -2.361 -2.092
MYY H6C1 H H 0.000 -2.199 -3.288 -2.498
MYY H6C2 H H 0.000 -2.628 -1.599 -2.874
MYY O8 O O2 -0.500 -4.005 -2.605 -1.596
MYY C23 C C 0.000 -4.931 -3.005 -2.336
MYY O10 O O -0.500 -4.713 -3.221 -3.549
MYY C24 C CH2 0.000 -6.308 -3.228 -1.766
MYY H241 H H 0.000 -6.686 -2.291 -1.352
MYY H242 H H 0.000 -6.256 -3.979 -0.975
MYY C25 C CH2 0.000 -7.246 -3.714 -2.873
MYY H251 H H 0.000 -6.866 -4.651 -3.285
MYY H252 H H 0.000 -7.294 -2.963 -3.664
MYY C26 C CH2 0.000 -8.644 -3.939 -2.294
MYY H261 H H 0.000 -9.022 -3.002 -1.881
MYY H262 H H 0.000 -8.594 -4.690 -1.503
MYY C27 C CH2 0.000 -9.581 -4.425 -3.402
MYY H271 H H 0.000 -9.201 -5.362 -3.815
MYY H272 H H 0.000 -9.630 -3.673 -4.192
MYY C28 C CH2 0.000 -10.980 -4.651 -2.823
MYY H281 H H 0.000 -11.358 -3.713 -2.410
MYY H282 H H 0.000 -10.929 -5.402 -2.032
MYY C29 C CH2 0.000 -11.917 -5.136 -3.930
MYY H291 H H 0.000 -11.538 -6.073 -4.343
MYY H292 H H 0.000 -11.966 -4.385 -4.721
MYY C30 C CH2 0.000 -13.316 -5.362 -3.351
MYY H301 H H 0.000 -13.694 -4.424 -2.938
MYY H302 H H 0.000 -13.266 -6.112 -2.560
MYY C31 C CH2 0.000 -14.254 -5.848 -4.459
MYY H311 H H 0.000 -13.873 -6.784 -4.872
MYY H312 H H 0.000 -14.303 -5.096 -5.250
MYY C32 C CH2 0.000 -15.651 -6.074 -3.880
MYY H321 H H 0.000 -16.029 -5.136 -3.466
MYY H322 H H 0.000 -15.600 -6.825 -3.090
MYY C33 C CH2 0.000 -16.590 -6.559 -4.987
MYY H331 H H 0.000 -16.210 -7.496 -5.401
MYY H332 H H 0.000 -16.639 -5.807 -5.778
MYY C34 C CH2 0.000 -17.988 -6.785 -4.409
MYY H341 H H 0.000 -18.366 -5.848 -3.994
MYY H342 H H 0.000 -17.937 -7.537 -3.618
MYY C35 C CH2 0.000 -18.926 -7.270 -5.515
MYY H351 H H 0.000 -18.545 -8.206 -5.929
MYY H352 H H 0.000 -18.975 -6.518 -6.305
MYY C36 C CH2 0.000 -20.324 -7.497 -4.937
MYY H361 H H 0.000 -20.702 -6.560 -4.522
MYY H362 H H 0.000 -20.273 -8.249 -4.147
MYY C37 C CH2 0.000 -21.262 -7.981 -6.044
MYY H371 H H 0.000 -20.882 -8.918 -6.458
MYY H372 H H 0.000 -21.311 -7.229 -6.834
MYY C38 C CH3 0.000 -22.660 -8.207 -5.466
MYY H383 H H 0.000 -22.614 -8.937 -4.698
MYY H382 H H 0.000 -23.031 -7.299 -5.064
MYY H381 H H 0.000 -23.312 -8.544 -6.230
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
MYY O9 n/a C7 START
MYY C7 O9 O7 .
MYY C8 C7 C9 .
MYY H8C1 C8 . .
MYY H8C2 C8 . .
MYY C9 C8 C10 .
MYY H9C1 C9 . .
MYY H9C2 C9 . .
MYY C10 C9 C11 .
MYY H101 C10 . .
MYY H102 C10 . .
MYY C11 C10 C12 .
MYY H111 C11 . .
MYY H112 C11 . .
MYY C12 C11 C13 .
MYY H121 C12 . .
MYY H122 C12 . .
MYY C13 C12 C14 .
MYY H131 C13 . .
MYY H132 C13 . .
MYY C14 C13 C15 .
MYY H141 C14 . .
MYY H142 C14 . .
MYY C15 C14 C16 .
MYY H151 C15 . .
MYY H152 C15 . .
MYY C16 C15 C17 .
MYY H161 C16 . .
MYY H162 C16 . .
MYY C17 C16 C18 .
MYY H171 C17 . .
MYY H172 C17 . .
MYY C18 C17 C19 .
MYY H181 C18 . .
MYY H182 C18 . .
MYY C19 C18 C20 .
MYY H191 C19 . .
MYY H192 C19 . .
MYY C20 C19 H201 .
MYY H203 C20 . .
MYY H202 C20 . .
MYY H201 C20 . .
MYY O7 C7 C5 .
MYY C5 O7 C6 .
MYY H5 C5 . .
MYY C4 C5 O6 .
MYY H4C1 C4 . .
MYY H4C2 C4 . .
MYY O6 C4 P .
MYY P O6 O4 .
MYY O5 P . .
MYY O3 P . .
MYY O4 P . .
MYY C6 C5 O8 .
MYY H6C1 C6 . .
MYY H6C2 C6 . .
MYY O8 C6 C23 .
MYY C23 O8 C24 .
MYY O10 C23 . .
MYY C24 C23 C25 .
MYY H241 C24 . .
MYY H242 C24 . .
MYY C25 C24 C26 .
MYY H251 C25 . .
MYY H252 C25 . .
MYY C26 C25 C27 .
MYY H261 C26 . .
MYY H262 C26 . .
MYY C27 C26 C28 .
MYY H271 C27 . .
MYY H272 C27 . .
MYY C28 C27 C29 .
MYY H281 C28 . .
MYY H282 C28 . .
MYY C29 C28 C30 .
MYY H291 C29 . .
MYY H292 C29 . .
MYY C30 C29 C31 .
MYY H301 C30 . .
MYY H302 C30 . .
MYY C31 C30 C32 .
MYY H311 C31 . .
MYY H312 C31 . .
MYY C32 C31 C33 .
MYY H321 C32 . .
MYY H322 C32 . .
MYY C33 C32 C34 .
MYY H331 C33 . .
MYY H332 C33 . .
MYY C34 C33 C35 .
MYY H341 C34 . .
MYY H342 C34 . .
MYY C35 C34 C36 .
MYY H351 C35 . .
MYY H352 C35 . .
MYY C36 C35 C37 .
MYY H361 C36 . .
MYY H362 C36 . .
MYY C37 C36 C38 .
MYY H371 C37 . .
MYY H372 C37 . .
MYY C38 C37 H381 .
MYY H383 C38 . .
MYY H382 C38 . .
MYY H381 C38 . 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
MYY C38 C37 single 1.513 0.020
MYY H381 C38 single 1.059 0.020
MYY H382 C38 single 1.059 0.020
MYY H383 C38 single 1.059 0.020
MYY C37 C36 single 1.524 0.020
MYY H371 C37 single 1.092 0.020
MYY H372 C37 single 1.092 0.020
MYY C36 C35 single 1.524 0.020
MYY H361 C36 single 1.092 0.020
MYY H362 C36 single 1.092 0.020
MYY C35 C34 single 1.524 0.020
MYY H351 C35 single 1.092 0.020
MYY H352 C35 single 1.092 0.020
MYY C34 C33 single 1.524 0.020
MYY H341 C34 single 1.092 0.020
MYY H342 C34 single 1.092 0.020
MYY C33 C32 single 1.524 0.020
MYY H331 C33 single 1.092 0.020
MYY H332 C33 single 1.092 0.020
MYY C32 C31 single 1.524 0.020
MYY H321 C32 single 1.092 0.020
MYY H322 C32 single 1.092 0.020
MYY C31 C30 single 1.524 0.020
MYY H311 C31 single 1.092 0.020
MYY H312 C31 single 1.092 0.020
MYY C30 C29 single 1.524 0.020
MYY H301 C30 single 1.092 0.020
MYY H302 C30 single 1.092 0.020
MYY C29 C28 single 1.524 0.020
MYY H291 C29 single 1.092 0.020
MYY H292 C29 single 1.092 0.020
MYY C28 C27 single 1.524 0.020
MYY H281 C28 single 1.092 0.020
MYY H282 C28 single 1.092 0.020
MYY C27 C26 single 1.524 0.020
MYY H271 C27 single 1.092 0.020
MYY H272 C27 single 1.092 0.020
MYY C26 C25 single 1.524 0.020
MYY H261 C26 single 1.092 0.020
MYY H262 C26 single 1.092 0.020
MYY C25 C24 single 1.524 0.020
MYY H251 C25 single 1.092 0.020
MYY H252 C25 single 1.092 0.020
MYY C24 C23 single 1.510 0.020
MYY H241 C24 single 1.092 0.020
MYY H242 C24 single 1.092 0.020
MYY O10 C23 deloc 1.220 0.020
MYY C23 O8 deloc 1.454 0.020
MYY O8 C6 single 1.426 0.020
MYY C6 C5 single 1.524 0.020
MYY H6C1 C6 single 1.092 0.020
MYY H6C2 C6 single 1.092 0.020
MYY C4 C5 single 1.524 0.020
MYY C5 O7 single 1.426 0.020
MYY H5 C5 single 1.099 0.020
MYY O6 C4 single 1.426 0.020
MYY H4C1 C4 single 1.092 0.020
MYY H4C2 C4 single 1.092 0.020
MYY P O6 single 1.610 0.020
MYY O4 P deloc 1.510 0.020
MYY O3 P deloc 1.510 0.020
MYY O5 P deloc 1.510 0.020
MYY O7 C7 deloc 1.454 0.020
MYY C7 O9 deloc 1.220 0.020
MYY C8 C7 single 1.510 0.020
MYY C9 C8 single 1.524 0.020
MYY H8C1 C8 single 1.092 0.020
MYY H8C2 C8 single 1.092 0.020
MYY C10 C9 single 1.524 0.020
MYY H9C1 C9 single 1.092 0.020
MYY H9C2 C9 single 1.092 0.020
MYY C11 C10 single 1.524 0.020
MYY H101 C10 single 1.092 0.020
MYY H102 C10 single 1.092 0.020
MYY C12 C11 single 1.524 0.020
MYY H111 C11 single 1.092 0.020
MYY H112 C11 single 1.092 0.020
MYY C13 C12 single 1.524 0.020
MYY H121 C12 single 1.092 0.020
MYY H122 C12 single 1.092 0.020
MYY C14 C13 single 1.524 0.020
MYY H131 C13 single 1.092 0.020
MYY H132 C13 single 1.092 0.020
MYY C15 C14 single 1.524 0.020
MYY H141 C14 single 1.092 0.020
MYY H142 C14 single 1.092 0.020
MYY C16 C15 single 1.524 0.020
MYY H151 C15 single 1.092 0.020
MYY H152 C15 single 1.092 0.020
MYY C17 C16 single 1.524 0.020
MYY H161 C16 single 1.092 0.020
MYY H162 C16 single 1.092 0.020
MYY C18 C17 single 1.524 0.020
MYY H171 C17 single 1.092 0.020
MYY H172 C17 single 1.092 0.020
MYY C19 C18 single 1.524 0.020
MYY H181 C18 single 1.092 0.020
MYY H182 C18 single 1.092 0.020
MYY C20 C19 single 1.513 0.020
MYY H191 C19 single 1.092 0.020
MYY H192 C19 single 1.092 0.020
MYY H201 C20 single 1.059 0.020
MYY H202 C20 single 1.059 0.020
MYY H203 C20 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
MYY O9 C7 C8 120.500 3.000
MYY O9 C7 O7 119.000 3.000
MYY C8 C7 O7 120.000 3.000
MYY C7 C8 H8C1 109.470 3.000
MYY C7 C8 H8C2 109.470 3.000
MYY C7 C8 C9 109.470 3.000
MYY H8C1 C8 H8C2 107.900 3.000
MYY H8C1 C8 C9 109.470 3.000
MYY H8C2 C8 C9 109.470 3.000
MYY C8 C9 H9C1 109.470 3.000
MYY C8 C9 H9C2 109.470 3.000
MYY C8 C9 C10 111.000 3.000
MYY H9C1 C9 H9C2 107.900 3.000
MYY H9C1 C9 C10 109.470 3.000
MYY H9C2 C9 C10 109.470 3.000
MYY C9 C10 H101 109.470 3.000
MYY C9 C10 H102 109.470 3.000
MYY C9 C10 C11 111.000 3.000
MYY H101 C10 H102 107.900 3.000
MYY H101 C10 C11 109.470 3.000
MYY H102 C10 C11 109.470 3.000
MYY C10 C11 H111 109.470 3.000
MYY C10 C11 H112 109.470 3.000
MYY C10 C11 C12 111.000 3.000
MYY H111 C11 H112 107.900 3.000
MYY H111 C11 C12 109.470 3.000
MYY H112 C11 C12 109.470 3.000
MYY C11 C12 H121 109.470 3.000
MYY C11 C12 H122 109.470 3.000
MYY C11 C12 C13 111.000 3.000
MYY H121 C12 H122 107.900 3.000
MYY H121 C12 C13 109.470 3.000
MYY H122 C12 C13 109.470 3.000
MYY C12 C13 H131 109.470 3.000
MYY C12 C13 H132 109.470 3.000
MYY C12 C13 C14 111.000 3.000
MYY H131 C13 H132 107.900 3.000
MYY H131 C13 C14 109.470 3.000
MYY H132 C13 C14 109.470 3.000
MYY C13 C14 H141 109.470 3.000
MYY C13 C14 H142 109.470 3.000
MYY C13 C14 C15 111.000 3.000
MYY H141 C14 H142 107.900 3.000
MYY H141 C14 C15 109.470 3.000
MYY H142 C14 C15 109.470 3.000
MYY C14 C15 H151 109.470 3.000
MYY C14 C15 H152 109.470 3.000
MYY C14 C15 C16 111.000 3.000
MYY H151 C15 H152 107.900 3.000
MYY H151 C15 C16 109.470 3.000
MYY H152 C15 C16 109.470 3.000
MYY C15 C16 H161 109.470 3.000
MYY C15 C16 H162 109.470 3.000
MYY C15 C16 C17 111.000 3.000
MYY H161 C16 H162 107.900 3.000
MYY H161 C16 C17 109.470 3.000
MYY H162 C16 C17 109.470 3.000
MYY C16 C17 H171 109.470 3.000
MYY C16 C17 H172 109.470 3.000
MYY C16 C17 C18 111.000 3.000
MYY H171 C17 H172 107.900 3.000
MYY H171 C17 C18 109.470 3.000
MYY H172 C17 C18 109.470 3.000
MYY C17 C18 H181 109.470 3.000
MYY C17 C18 H182 109.470 3.000
MYY C17 C18 C19 111.000 3.000
MYY H181 C18 H182 107.900 3.000
MYY H181 C18 C19 109.470 3.000
MYY H182 C18 C19 109.470 3.000
MYY C18 C19 H191 109.470 3.000
MYY C18 C19 H192 109.470 3.000
MYY C18 C19 C20 111.000 3.000
MYY H191 C19 H192 107.900 3.000
MYY H191 C19 C20 109.470 3.000
MYY H192 C19 C20 109.470 3.000
MYY C19 C20 H203 109.470 3.000
MYY C19 C20 H202 109.470 3.000
MYY C19 C20 H201 109.470 3.000
MYY H203 C20 H202 109.470 3.000
MYY H203 C20 H201 109.470 3.000
MYY H202 C20 H201 109.470 3.000
MYY C7 O7 C5 111.800 3.000
MYY O7 C5 H5 109.470 3.000
MYY O7 C5 C4 109.470 3.000
MYY O7 C5 C6 109.470 3.000
MYY H5 C5 C4 108.340 3.000
MYY H5 C5 C6 108.340 3.000
MYY C4 C5 C6 109.470 3.000
MYY C5 C4 H4C1 109.470 3.000
MYY C5 C4 H4C2 109.470 3.000
MYY C5 C4 O6 109.470 3.000
MYY H4C1 C4 H4C2 107.900 3.000
MYY H4C1 C4 O6 109.470 3.000
MYY H4C2 C4 O6 109.470 3.000
MYY C4 O6 P 120.500 3.000
MYY O6 P O5 108.200 3.000
MYY O6 P O3 108.200 3.000
MYY O6 P O4 108.200 3.000
MYY O5 P O3 119.900 3.000
MYY O5 P O4 119.900 3.000
MYY O3 P O4 119.900 3.000
MYY C5 C6 H6C1 109.470 3.000
MYY C5 C6 H6C2 109.470 3.000
MYY C5 C6 O8 109.470 3.000
MYY H6C1 C6 H6C2 107.900 3.000
MYY H6C1 C6 O8 109.470 3.000
MYY H6C2 C6 O8 109.470 3.000
MYY C6 O8 C23 120.000 3.000
MYY O8 C23 O10 119.000 3.000
MYY O8 C23 C24 120.000 3.000
MYY O10 C23 C24 120.500 3.000
MYY C23 C24 H241 109.470 3.000
MYY C23 C24 H242 109.470 3.000
MYY C23 C24 C25 109.470 3.000
MYY H241 C24 H242 107.900 3.000
MYY H241 C24 C25 109.470 3.000
MYY H242 C24 C25 109.470 3.000
MYY C24 C25 H251 109.470 3.000
MYY C24 C25 H252 109.470 3.000
MYY C24 C25 C26 111.000 3.000
MYY H251 C25 H252 107.900 3.000
MYY H251 C25 C26 109.470 3.000
MYY H252 C25 C26 109.470 3.000
MYY C25 C26 H261 109.470 3.000
MYY C25 C26 H262 109.470 3.000
MYY C25 C26 C27 111.000 3.000
MYY H261 C26 H262 107.900 3.000
MYY H261 C26 C27 109.470 3.000
MYY H262 C26 C27 109.470 3.000
MYY C26 C27 H271 109.470 3.000
MYY C26 C27 H272 109.470 3.000
MYY C26 C27 C28 111.000 3.000
MYY H271 C27 H272 107.900 3.000
MYY H271 C27 C28 109.470 3.000
MYY H272 C27 C28 109.470 3.000
MYY C27 C28 H281 109.470 3.000
MYY C27 C28 H282 109.470 3.000
MYY C27 C28 C29 111.000 3.000
MYY H281 C28 H282 107.900 3.000
MYY H281 C28 C29 109.470 3.000
MYY H282 C28 C29 109.470 3.000
MYY C28 C29 H291 109.470 3.000
MYY C28 C29 H292 109.470 3.000
MYY C28 C29 C30 111.000 3.000
MYY H291 C29 H292 107.900 3.000
MYY H291 C29 C30 109.470 3.000
MYY H292 C29 C30 109.470 3.000
MYY C29 C30 H301 109.470 3.000
MYY C29 C30 H302 109.470 3.000
MYY C29 C30 C31 111.000 3.000
MYY H301 C30 H302 107.900 3.000
MYY H301 C30 C31 109.470 3.000
MYY H302 C30 C31 109.470 3.000
MYY C30 C31 H311 109.470 3.000
MYY C30 C31 H312 109.470 3.000
MYY C30 C31 C32 111.000 3.000
MYY H311 C31 H312 107.900 3.000
MYY H311 C31 C32 109.470 3.000
MYY H312 C31 C32 109.470 3.000
MYY C31 C32 H321 109.470 3.000
MYY C31 C32 H322 109.470 3.000
MYY C31 C32 C33 111.000 3.000
MYY H321 C32 H322 107.900 3.000
MYY H321 C32 C33 109.470 3.000
MYY H322 C32 C33 109.470 3.000
MYY C32 C33 H331 109.470 3.000
MYY C32 C33 H332 109.470 3.000
MYY C32 C33 C34 111.000 3.000
MYY H331 C33 H332 107.900 3.000
MYY H331 C33 C34 109.470 3.000
MYY H332 C33 C34 109.470 3.000
MYY C33 C34 H341 109.470 3.000
MYY C33 C34 H342 109.470 3.000
MYY C33 C34 C35 111.000 3.000
MYY H341 C34 H342 107.900 3.000
MYY H341 C34 C35 109.470 3.000
MYY H342 C34 C35 109.470 3.000
MYY C34 C35 H351 109.470 3.000
MYY C34 C35 H352 109.470 3.000
MYY C34 C35 C36 111.000 3.000
MYY H351 C35 H352 107.900 3.000
MYY H351 C35 C36 109.470 3.000
MYY H352 C35 C36 109.470 3.000
MYY C35 C36 H361 109.470 3.000
MYY C35 C36 H362 109.470 3.000
MYY C35 C36 C37 111.000 3.000
MYY H361 C36 H362 107.900 3.000
MYY H361 C36 C37 109.470 3.000
MYY H362 C36 C37 109.470 3.000
MYY C36 C37 H371 109.470 3.000
MYY C36 C37 H372 109.470 3.000
MYY C36 C37 C38 111.000 3.000
MYY H371 C37 H372 107.900 3.000
MYY H371 C37 C38 109.470 3.000
MYY H372 C37 C38 109.470 3.000
MYY C37 C38 H383 109.470 3.000
MYY C37 C38 H382 109.470 3.000
MYY C37 C38 H381 109.470 3.000
MYY H383 C38 H382 109.470 3.000
MYY H383 C38 H381 109.470 3.000
MYY H382 C38 H381 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
MYY var_1 O9 C7 C8 C9 -0.009 20.000 3
MYY var_2 C7 C8 C9 C10 -179.980 20.000 3
MYY var_3 C8 C9 C10 C11 -179.961 20.000 3
MYY var_4 C9 C10 C11 C12 -179.992 20.000 3
MYY var_5 C10 C11 C12 C13 180.000 20.000 3
MYY var_6 C11 C12 C13 C14 180.000 20.000 3
MYY var_7 C12 C13 C14 C15 179.961 20.000 3
MYY var_8 C13 C14 C15 C16 179.961 20.000 3
MYY var_9 C14 C15 C16 C17 180.000 20.000 3
MYY var_10 C15 C16 C17 C18 179.992 20.000 3
MYY var_11 C16 C17 C18 C19 180.000 20.000 3
MYY var_12 C17 C18 C19 C20 -179.992 20.000 3
MYY var_13 C18 C19 C20 H201 -179.991 20.000 3
MYY var_14 O9 C7 O7 C5 0.037 20.000 1
MYY var_15 C7 O7 C5 C6 -149.404 20.000 1
MYY var_16 O7 C5 C4 O6 68.215 20.000 3
MYY var_17 C5 C4 O6 P -179.990 20.000 1
MYY var_18 C4 O6 P O4 175.009 20.000 1
MYY var_19 O7 C5 C6 O8 -66.704 20.000 3
MYY var_20 C5 C6 O8 C23 179.970 20.000 1
MYY var_21 C6 O8 C23 C24 -179.992 20.000 1
MYY var_22 O8 C23 C24 C25 -179.911 20.000 3
MYY var_23 C23 C24 C25 C26 -179.953 20.000 3
MYY var_24 C24 C25 C26 C27 179.973 20.000 3
MYY var_25 C25 C26 C27 C28 179.987 20.000 3
MYY var_26 C26 C27 C28 C29 -179.986 20.000 3
MYY var_27 C27 C28 C29 C30 -179.987 20.000 3
MYY var_28 C28 C29 C30 C31 180.000 20.000 3
MYY var_29 C29 C30 C31 C32 179.965 20.000 3
MYY var_30 C30 C31 C32 C33 179.979 20.000 3
MYY var_31 C31 C32 C33 C34 180.000 20.000 3
MYY var_32 C32 C33 C34 C35 179.987 20.000 3
MYY var_33 C33 C34 C35 C36 179.987 20.000 3
MYY var_34 C34 C35 C36 C37 179.986 20.000 3
MYY var_35 C35 C36 C37 C38 -179.987 20.000 3
MYY var_36 C36 C37 C38 H381 -179.958 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
MYY chir_01 C5 C6 C4 O7 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
MYY plan-1 C23 0.020
MYY plan-1 C24 0.020
MYY plan-1 O10 0.020
MYY plan-1 O8 0.020
MYY plan-2 C7 0.020
MYY plan-2 O7 0.020
MYY plan-2 O9 0.020
MYY plan-2 C8 0.020
# ------------------------------------------------------
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