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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
MFS MFS '(1S)-2,3,6-tri-O-acetyl-1,5-anhydro-' non-polymer 84 47 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MFS
#
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
MFS O21 O O -0.500 0.000 0.000 0.000
MFS C19 C C 0.000 0.146 -0.497 1.139
MFS C20 C CH3 0.000 1.509 -0.952 1.592
MFS H20B H H 0.000 2.216 -0.775 0.823
MFS H20A H H 0.000 1.791 -0.415 2.461
MFS H20 H H 0.000 1.481 -1.988 1.813
MFS O6 O O2 -0.500 -0.839 -0.618 1.900
MFS C6 C CH2 0.000 -2.193 -0.167 1.451
MFS H6 H H 0.000 -2.450 -0.724 0.548
MFS H6A H H 0.000 -2.131 0.898 1.216
MFS C5 C CH1 0.000 -3.270 -0.393 2.515
MFS H5 H H 0.000 -3.268 -1.449 2.819
MFS O5 O O2 0.000 -2.998 0.430 3.651
MFS C1 C CH1 0.000 -3.934 0.277 4.720
MFS H1 H H 0.000 -3.942 -0.770 5.054
MFS SAI S ST 0.000 -3.453 1.348 6.103
MFS OAE O OS 0.000 -4.172 0.998 7.278
MFS NAJ N NH2 0.000 -1.890 0.917 6.437
MFS HNAA H H 0.000 -1.562 -0.033 6.268
MFS HNAJ H H 0.000 -1.230 1.594 6.816
MFS OAM O OS 0.000 -3.360 2.701 5.677
MFS C2 C CH1 0.000 -5.331 0.668 4.233
MFS H2 H H 0.000 -5.310 1.719 3.914
MFS O2 O O2 -0.500 -6.309 0.529 5.357
MFS C14 C C 0.000 -6.517 1.490 6.130
MFS O15 O O -0.500 -5.907 2.570 5.964
MFS C13 C CH3 0.000 -7.502 1.347 7.261
MFS H13B H H 0.000 -7.940 2.289 7.471
MFS H13A H H 0.000 -8.260 0.660 6.986
MFS H13 H H 0.000 -7.002 0.992 8.125
MFS C4 C CH1 0.000 -4.640 -0.029 1.939
MFS H4 H H 0.000 -4.630 1.016 1.597
MFS C3 C CH1 0.000 -5.705 -0.200 3.027
MFS H3 H H 0.000 -5.718 -1.253 3.343
MFS O3 O O2 -0.500 -7.072 0.173 2.548
MFS C16 C C 0.000 -8.081 -0.391 3.025
MFS O18 O O -0.500 -7.947 -1.269 3.907
MFS C17 C CH3 0.000 -9.456 -0.013 2.540
MFS H17B H H 0.000 -9.932 -0.864 2.125
MFS H17A H H 0.000 -10.031 0.351 3.351
MFS H17 H H 0.000 -9.376 0.741 1.799
MFS O4 O O2 0.000 -4.941 -0.890 0.839
MFS C7 C CH1 0.000 -4.717 -0.295 -0.442
MFS H7 H H 0.000 -3.715 0.156 -0.467
MFS O11 O O2 0.000 -5.700 0.716 -0.676
MFS C11 C CH1 0.000 -5.553 1.395 -1.925
MFS H11 H H 0.000 -4.562 1.869 -1.970
MFS C12 C CH2 0.000 -6.637 2.467 -2.053
MFS H12 H H 0.000 -7.606 1.979 -1.932
MFS H12A H H 0.000 -6.568 2.894 -3.055
MFS O12 O O2 -0.500 -6.494 3.554 -1.035
MFS C31 C C 0.000 -7.307 4.504 -1.013
MFS O33 O O -0.500 -8.243 4.547 -1.843
MFS C32 C CH3 0.000 -7.160 5.597 0.013
MFS H32B H H 0.000 -7.024 6.527 -0.476
MFS H32A H H 0.000 -8.032 5.639 0.614
MFS H32 H H 0.000 -6.320 5.396 0.627
MFS C10 C CH1 0.000 -5.690 0.389 -3.070
MFS H10 H H 0.000 -5.502 0.910 -4.019
MFS O10 O O2 -0.500 -7.084 -0.155 -3.092
MFS C29 C C 0.000 -7.973 0.424 -3.755
MFS O30 O O -0.500 -7.698 1.460 -4.400
MFS C28 C CH3 0.000 -9.376 -0.126 -3.776
MFS H28B H H 0.000 -9.989 0.489 -4.383
MFS H28A H H 0.000 -9.365 -1.110 -4.169
MFS H28 H H 0.000 -9.764 -0.146 -2.790
MFS C9 C CH1 0.000 -4.641 -0.714 -2.901
MFS H9 H H 0.000 -3.642 -0.258 -2.944
MFS O9 O O2 -0.500 -4.738 -1.756 -3.969
MFS C25 C C 0.000 -3.714 -2.372 -4.339
MFS O27 O O -0.500 -2.606 -2.115 -3.817
MFS C26 C CH3 0.000 -3.813 -3.422 -5.415
MFS H26B H H 0.000 -3.069 -4.160 -5.261
MFS H26A H H 0.000 -4.770 -3.875 -5.381
MFS H26 H H 0.000 -3.671 -2.972 -6.364
MFS C8 C CH1 0.000 -4.821 -1.369 -1.528
MFS H8 H H 0.000 -5.823 -1.818 -1.483
MFS O8 O O2 -0.500 -3.806 -2.437 -1.273
MFS C23 C C 0.000 -4.092 -3.415 -0.547
MFS O24 O O -0.500 -5.230 -3.500 -0.032
MFS C22 C CH3 0.000 -3.068 -4.489 -0.292
MFS H22B H H 0.000 -2.781 -4.931 -1.211
MFS H22A H H 0.000 -2.218 -4.065 0.176
MFS H22 H H 0.000 -3.483 -5.232 0.340
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
MFS O21 n/a C19 START
MFS C19 O21 O6 .
MFS C20 C19 H20 .
MFS H20B C20 . .
MFS H20A C20 . .
MFS H20 C20 . .
MFS O6 C19 C6 .
MFS C6 O6 C5 .
MFS H6 C6 . .
MFS H6A C6 . .
MFS C5 C6 C4 .
MFS H5 C5 . .
MFS O5 C5 C1 .
MFS C1 O5 C2 .
MFS H1 C1 . .
MFS SAI C1 OAM .
MFS OAE SAI . .
MFS NAJ SAI HNAJ .
MFS HNAA NAJ . .
MFS HNAJ NAJ . .
MFS OAM SAI . .
MFS C2 C1 O2 .
MFS H2 C2 . .
MFS O2 C2 C14 .
MFS C14 O2 C13 .
MFS O15 C14 . .
MFS C13 C14 H13 .
MFS H13B C13 . .
MFS H13A C13 . .
MFS H13 C13 . .
MFS C4 C5 O4 .
MFS H4 C4 . .
MFS C3 C4 O3 .
MFS H3 C3 . .
MFS O3 C3 C16 .
MFS C16 O3 C17 .
MFS O18 C16 . .
MFS C17 C16 H17 .
MFS H17B C17 . .
MFS H17A C17 . .
MFS H17 C17 . .
MFS O4 C4 C7 .
MFS C7 O4 O11 .
MFS H7 C7 . .
MFS O11 C7 C11 .
MFS C11 O11 C10 .
MFS H11 C11 . .
MFS C12 C11 O12 .
MFS H12 C12 . .
MFS H12A C12 . .
MFS O12 C12 C31 .
MFS C31 O12 C32 .
MFS O33 C31 . .
MFS C32 C31 H32 .
MFS H32B C32 . .
MFS H32A C32 . .
MFS H32 C32 . .
MFS C10 C11 C9 .
MFS H10 C10 . .
MFS O10 C10 C29 .
MFS C29 O10 C28 .
MFS O30 C29 . .
MFS C28 C29 H28 .
MFS H28B C28 . .
MFS H28A C28 . .
MFS H28 C28 . .
MFS C9 C10 C8 .
MFS H9 C9 . .
MFS O9 C9 C25 .
MFS C25 O9 C26 .
MFS O27 C25 . .
MFS C26 C25 H26 .
MFS H26B C26 . .
MFS H26A C26 . .
MFS H26 C26 . .
MFS C8 C9 O8 .
MFS H8 C8 . .
MFS O8 C8 C23 .
MFS C23 O8 C22 .
MFS O24 C23 . .
MFS C22 C23 H22 .
MFS H22B C22 . .
MFS H22A C22 . .
MFS H22 C22 . END
MFS C2 C3 . ADD
MFS C7 C8 . 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
MFS C2 C3 single 1.524 0.020
MFS O2 C2 single 1.426 0.020
MFS C2 C1 single 1.524 0.020
MFS H2 C2 single 1.099 0.020
MFS O3 C3 single 1.426 0.020
MFS C3 C4 single 1.524 0.020
MFS H3 C3 single 1.099 0.020
MFS C7 O4 single 1.426 0.020
MFS O4 C4 single 1.426 0.020
MFS C7 C8 single 1.524 0.020
MFS O11 C7 single 1.426 0.020
MFS H7 C7 single 1.099 0.020
MFS O8 C8 single 1.426 0.020
MFS C8 C9 single 1.524 0.020
MFS H8 C8 single 1.099 0.020
MFS O9 C9 single 1.426 0.020
MFS C9 C10 single 1.524 0.020
MFS H9 C9 single 1.099 0.020
MFS O10 C10 single 1.426 0.020
MFS C10 C11 single 1.524 0.020
MFS H10 C10 single 1.099 0.020
MFS C11 O11 single 1.426 0.020
MFS C12 C11 single 1.524 0.020
MFS H11 C11 single 1.099 0.020
MFS O12 C12 single 1.426 0.020
MFS H12 C12 single 1.092 0.020
MFS H12A C12 single 1.092 0.020
MFS C13 C14 single 1.500 0.020
MFS H13 C13 single 1.059 0.020
MFS H13A C13 single 1.059 0.020
MFS H13B C13 single 1.059 0.020
MFS O15 C14 deloc 1.220 0.020
MFS C14 O2 deloc 1.454 0.020
MFS O18 C16 deloc 1.220 0.020
MFS C17 C16 single 1.500 0.020
MFS C16 O3 deloc 1.454 0.020
MFS C4 C5 single 1.524 0.020
MFS C5 C6 single 1.524 0.020
MFS O5 C5 single 1.426 0.020
MFS H5 C5 single 1.099 0.020
MFS C6 O6 single 1.426 0.020
MFS H6 C6 single 1.092 0.020
MFS H6A C6 single 1.092 0.020
MFS C22 C23 single 1.500 0.020
MFS H22 C22 single 1.059 0.020
MFS H22A C22 single 1.059 0.020
MFS H22B C22 single 1.059 0.020
MFS O24 C23 deloc 1.220 0.020
MFS C23 O8 deloc 1.454 0.020
MFS C25 O9 deloc 1.454 0.020
MFS O27 C25 deloc 1.220 0.020
MFS C26 C25 single 1.500 0.020
MFS H26 C26 single 1.059 0.020
MFS H26A C26 single 1.059 0.020
MFS H26B C26 single 1.059 0.020
MFS C29 O10 deloc 1.454 0.020
MFS O30 C29 deloc 1.220 0.020
MFS C28 C29 single 1.500 0.020
MFS H28 C28 single 1.059 0.020
MFS H28A C28 single 1.059 0.020
MFS H28B C28 single 1.059 0.020
MFS C31 O12 deloc 1.454 0.020
MFS O33 C31 deloc 1.220 0.020
MFS C32 C31 single 1.500 0.020
MFS H32 C32 single 1.059 0.020
MFS H32A C32 single 1.059 0.020
MFS H32B C32 single 1.059 0.020
MFS H4 C4 single 1.099 0.020
MFS H17 C17 single 1.059 0.020
MFS H17A C17 single 1.059 0.020
MFS H17B C17 single 1.059 0.020
MFS C1 O5 single 1.426 0.020
MFS SAI C1 single 1.665 0.020
MFS H1 C1 single 1.099 0.020
MFS NAJ SAI single 1.600 0.020
MFS OAE SAI double 1.436 0.020
MFS OAM SAI double 1.436 0.020
MFS HNAJ NAJ single 1.010 0.020
MFS HNAA NAJ single 1.010 0.020
MFS O6 C19 deloc 1.454 0.020
MFS C19 O21 deloc 1.220 0.020
MFS C20 C19 single 1.500 0.020
MFS H20 C20 single 1.059 0.020
MFS H20A C20 single 1.059 0.020
MFS H20B 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
MFS O21 C19 C20 123.000 3.000
MFS O21 C19 O6 119.000 3.000
MFS C20 C19 O6 120.000 3.000
MFS C19 C20 H20B 109.470 3.000
MFS C19 C20 H20A 109.470 3.000
MFS C19 C20 H20 109.470 3.000
MFS H20B C20 H20A 109.470 3.000
MFS H20B C20 H20 109.470 3.000
MFS H20A C20 H20 109.470 3.000
MFS C19 O6 C6 120.000 3.000
MFS O6 C6 H6 109.470 3.000
MFS O6 C6 H6A 109.470 3.000
MFS O6 C6 C5 109.470 3.000
MFS H6 C6 H6A 107.900 3.000
MFS H6 C6 C5 109.470 3.000
MFS H6A C6 C5 109.470 3.000
MFS C6 C5 H5 108.340 3.000
MFS C6 C5 O5 109.470 3.000
MFS C6 C5 C4 111.000 3.000
MFS H5 C5 O5 109.470 3.000
MFS H5 C5 C4 108.340 3.000
MFS O5 C5 C4 109.470 3.000
MFS C5 O5 C1 111.800 3.000
MFS O5 C1 H1 109.470 3.000
MFS O5 C1 SAI 109.500 3.000
MFS O5 C1 C2 109.470 3.000
MFS H1 C1 SAI 109.500 3.000
MFS H1 C1 C2 108.340 3.000
MFS SAI C1 C2 109.500 3.000
MFS C1 SAI NAJ 109.500 3.000
MFS C1 SAI OAE 109.500 3.000
MFS C1 SAI OAM 109.500 3.000
MFS NAJ SAI OAE 109.500 3.000
MFS NAJ SAI OAM 109.500 3.000
MFS OAE SAI OAM 109.500 3.000
MFS SAI NAJ HNAA 120.000 3.000
MFS SAI NAJ HNAJ 120.000 3.000
MFS HNAA NAJ HNAJ 120.000 3.000
MFS C1 C2 H2 108.340 3.000
MFS C1 C2 O2 109.470 3.000
MFS C1 C2 C3 111.000 3.000
MFS H2 C2 O2 109.470 3.000
MFS H2 C2 C3 108.340 3.000
MFS O2 C2 C3 109.470 3.000
MFS C2 O2 C14 111.800 3.000
MFS O2 C14 O15 119.000 3.000
MFS O2 C14 C13 120.000 3.000
MFS O15 C14 C13 123.000 3.000
MFS C14 C13 H13B 109.470 3.000
MFS C14 C13 H13A 109.470 3.000
MFS C14 C13 H13 109.470 3.000
MFS H13B C13 H13A 109.470 3.000
MFS H13B C13 H13 109.470 3.000
MFS H13A C13 H13 109.470 3.000
MFS C5 C4 H4 108.340 3.000
MFS C5 C4 C3 111.000 3.000
MFS C5 C4 O4 109.470 3.000
MFS H4 C4 C3 108.340 3.000
MFS H4 C4 O4 109.470 3.000
MFS C3 C4 O4 109.470 3.000
MFS C4 C3 H3 108.340 3.000
MFS C4 C3 O3 109.470 3.000
MFS C4 C3 C2 111.000 3.000
MFS H3 C3 O3 109.470 3.000
MFS H3 C3 C2 108.340 3.000
MFS O3 C3 C2 109.470 3.000
MFS C3 O3 C16 111.800 3.000
MFS O3 C16 O18 119.000 3.000
MFS O3 C16 C17 120.000 3.000
MFS O18 C16 C17 123.000 3.000
MFS C16 C17 H17B 109.470 3.000
MFS C16 C17 H17A 109.470 3.000
MFS C16 C17 H17 109.470 3.000
MFS H17B C17 H17A 109.470 3.000
MFS H17B C17 H17 109.470 3.000
MFS H17A C17 H17 109.470 3.000
MFS C4 O4 C7 111.800 3.000
MFS O4 C7 H7 109.470 3.000
MFS O4 C7 O11 109.470 3.000
MFS O4 C7 C8 109.470 3.000
MFS H7 C7 O11 109.470 3.000
MFS H7 C7 C8 108.340 3.000
MFS O11 C7 C8 109.470 3.000
MFS C7 O11 C11 111.800 3.000
MFS O11 C11 H11 109.470 3.000
MFS O11 C11 C12 109.470 3.000
MFS O11 C11 C10 109.470 3.000
MFS H11 C11 C12 108.340 3.000
MFS H11 C11 C10 108.340 3.000
MFS C12 C11 C10 111.000 3.000
MFS C11 C12 H12 109.470 3.000
MFS C11 C12 H12A 109.470 3.000
MFS C11 C12 O12 109.470 3.000
MFS H12 C12 H12A 107.900 3.000
MFS H12 C12 O12 109.470 3.000
MFS H12A C12 O12 109.470 3.000
MFS C12 O12 C31 120.000 3.000
MFS O12 C31 O33 119.000 3.000
MFS O12 C31 C32 120.000 3.000
MFS O33 C31 C32 123.000 3.000
MFS C31 C32 H32B 109.470 3.000
MFS C31 C32 H32A 109.470 3.000
MFS C31 C32 H32 109.470 3.000
MFS H32B C32 H32A 109.470 3.000
MFS H32B C32 H32 109.470 3.000
MFS H32A C32 H32 109.470 3.000
MFS C11 C10 H10 108.340 3.000
MFS C11 C10 O10 109.470 3.000
MFS C11 C10 C9 111.000 3.000
MFS H10 C10 O10 109.470 3.000
MFS H10 C10 C9 108.340 3.000
MFS O10 C10 C9 109.470 3.000
MFS C10 O10 C29 111.800 3.000
MFS O10 C29 O30 119.000 3.000
MFS O10 C29 C28 120.000 3.000
MFS O30 C29 C28 123.000 3.000
MFS C29 C28 H28B 109.470 3.000
MFS C29 C28 H28A 109.470 3.000
MFS C29 C28 H28 109.470 3.000
MFS H28B C28 H28A 109.470 3.000
MFS H28B C28 H28 109.470 3.000
MFS H28A C28 H28 109.470 3.000
MFS C10 C9 H9 108.340 3.000
MFS C10 C9 O9 109.470 3.000
MFS C10 C9 C8 111.000 3.000
MFS H9 C9 O9 109.470 3.000
MFS H9 C9 C8 108.340 3.000
MFS O9 C9 C8 109.470 3.000
MFS C9 O9 C25 111.800 3.000
MFS O9 C25 O27 119.000 3.000
MFS O9 C25 C26 120.000 3.000
MFS O27 C25 C26 123.000 3.000
MFS C25 C26 H26B 109.470 3.000
MFS C25 C26 H26A 109.470 3.000
MFS C25 C26 H26 109.470 3.000
MFS H26B C26 H26A 109.470 3.000
MFS H26B C26 H26 109.470 3.000
MFS H26A C26 H26 109.470 3.000
MFS C9 C8 H8 108.340 3.000
MFS C9 C8 O8 109.470 3.000
MFS C9 C8 C7 111.000 3.000
MFS H8 C8 O8 109.470 3.000
MFS H8 C8 C7 108.340 3.000
MFS O8 C8 C7 109.470 3.000
MFS C8 O8 C23 111.800 3.000
MFS O8 C23 O24 119.000 3.000
MFS O8 C23 C22 120.000 3.000
MFS O24 C23 C22 123.000 3.000
MFS C23 C22 H22B 109.470 3.000
MFS C23 C22 H22A 109.470 3.000
MFS C23 C22 H22 109.470 3.000
MFS H22B C22 H22A 109.470 3.000
MFS H22B C22 H22 109.470 3.000
MFS H22A C22 H22 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
MFS var_1 O21 C19 C20 H20 -119.986 20.000 1
MFS var_2 O21 C19 O6 C6 -0.062 20.000 1
MFS var_3 C19 O6 C6 C5 -179.958 20.000 1
MFS var_4 O6 C6 C5 C4 -174.855 20.000 3
MFS var_5 C6 C5 O5 C1 180.000 20.000 1
MFS var_6 C5 O5 C1 C2 -60.000 20.000 1
MFS var_7 O5 C1 SAI OAM 56.621 20.000 1
MFS var_8 C1 SAI NAJ HNAJ 149.985 20.000 1
MFS var_9 O5 C1 C2 O2 180.000 20.000 3
MFS var_10 C1 C2 C3 C4 -60.000 20.000 3
MFS var_11 C1 C2 O2 C14 88.824 20.000 1
MFS var_12 C2 O2 C14 C13 179.987 20.000 1
MFS var_13 O2 C14 C13 H13 90.045 20.000 1
MFS var_14 C6 C5 C4 O4 60.000 20.000 3
MFS var_15 C5 C4 C3 O3 180.000 20.000 3
MFS var_16 C4 C3 O3 C16 149.851 20.000 1
MFS var_17 C3 O3 C16 C17 179.997 20.000 1
MFS var_18 O3 C16 C17 H17 0.004 20.000 1
MFS var_19 C5 C4 O4 C7 -100.729 20.000 1
MFS var_20 C4 O4 C7 O11 -70.280 20.000 1
MFS var_21 O4 C7 C8 C9 180.000 20.000 3
MFS var_22 O4 C7 O11 C11 180.000 20.000 1
MFS var_23 C7 O11 C11 C10 60.000 20.000 1
MFS var_24 O11 C11 C12 O12 65.059 20.000 3
MFS var_25 C11 C12 O12 C31 179.988 20.000 1
MFS var_26 C12 O12 C31 C32 179.997 20.000 1
MFS var_27 O12 C31 C32 H32 -0.012 20.000 1
MFS var_28 O11 C11 C10 C9 -60.000 20.000 3
MFS var_29 C11 C10 O10 C29 89.218 20.000 1
MFS var_30 C10 O10 C29 C28 179.974 20.000 1
MFS var_31 O10 C29 C28 H28 59.948 20.000 1
MFS var_32 C11 C10 C9 C8 60.000 20.000 3
MFS var_33 C10 C9 O9 C25 149.889 20.000 1
MFS var_34 C9 O9 C25 C26 179.994 20.000 1
MFS var_35 O9 C25 C26 H26 89.893 20.000 1
MFS var_36 C10 C9 C8 O8 180.000 20.000 3
MFS var_37 C9 C8 O8 C23 -149.717 20.000 1
MFS var_38 C8 O8 C23 C22 179.975 20.000 1
MFS var_39 O8 C23 C22 H22 179.967 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
MFS chir_01 C2 C3 O2 C1 negativ
MFS chir_02 C3 C2 C4 O3 positiv
MFS chir_03 C7 O4 C8 O11 negativ
MFS chir_04 C8 C7 C9 O8 negativ
MFS chir_05 C9 C8 C10 O9 positiv
MFS chir_06 C10 C9 C11 O10 positiv
MFS chir_07 C11 C10 C12 O11 negativ
MFS chir_08 C5 C6 C4 O5 positiv
MFS chir_09 C4 C3 O4 C5 positiv
MFS chir_10 C1 C2 SAI O5 positiv
MFS chir_11 SAI C1 OAM OAE 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
MFS plan-1 C14 0.020
MFS plan-1 C13 0.020
MFS plan-1 O2 0.020
MFS plan-1 O15 0.020
MFS plan-2 C16 0.020
MFS plan-2 O3 0.020
MFS plan-2 C17 0.020
MFS plan-2 O18 0.020
MFS plan-3 C23 0.020
MFS plan-3 C22 0.020
MFS plan-3 O24 0.020
MFS plan-3 O8 0.020
MFS plan-4 C25 0.020
MFS plan-4 O9 0.020
MFS plan-4 C26 0.020
MFS plan-4 O27 0.020
MFS plan-5 C29 0.020
MFS plan-5 O10 0.020
MFS plan-5 C28 0.020
MFS plan-5 O30 0.020
MFS plan-6 C31 0.020
MFS plan-6 O12 0.020
MFS plan-6 C32 0.020
MFS plan-6 O33 0.020
MFS plan-7 NAJ 0.020
MFS plan-7 SAI 0.020
MFS plan-7 HNAJ 0.020
MFS plan-7 HNAA 0.020
MFS plan-8 C19 0.020
MFS plan-8 O6 0.020
MFS plan-8 C20 0.020
MFS plan-8 O21 0.020
# ------------------------------------------------------
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