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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
SFM SFM '. ' non-polymer 109 53 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SFM
#
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
SFM O69 O O 0.000 0.000 0.000 0.000
SFM C10 C C 0.000 -0.540 0.915 -0.583
SFM C11 C CH1 0.000 -1.092 0.702 -1.967
SFM H11 H H 0.000 -0.278 0.754 -2.703
SFM C55 C CH1 0.000 -2.140 1.773 -2.277
SFM H55 H H 0.000 -2.638 1.534 -3.227
SFM C57 C CH3 0.000 -1.456 3.138 -2.387
SFM H573 H H 0.000 -1.386 3.418 -3.407
SFM H572 H H 0.000 -2.023 3.862 -1.862
SFM H571 H H 0.000 -0.484 3.082 -1.970
SFM C56 C CH3 0.000 -3.176 1.812 -1.153
SFM H563 H H 0.000 -3.572 0.841 -1.002
SFM H562 H H 0.000 -2.718 2.148 -0.259
SFM H561 H H 0.000 -3.960 2.475 -1.417
SFM N12 N NH1 0.000 -1.720 -0.641 -2.009
SFM H12 H H 0.000 -1.271 -1.450 -1.606
SFM C13 C C 0.000 -2.931 -0.726 -2.620
SFM O70 O O 0.000 -3.452 0.265 -3.088
SFM N9 N NH1 0.000 -0.650 2.134 0.016
SFM HN9 H H 0.000 -0.937 2.964 -0.482
SFM C8 C CH1 0.000 -0.309 2.141 1.470
SFM H8 H H 0.000 0.528 1.455 1.665
SFM C58 C CH2 0.000 0.057 3.557 1.920
SFM H581 H H 0.000 0.171 3.576 3.006
SFM H582 H H 0.000 -0.735 4.249 1.626
SFM C59 C CR6 0.000 1.354 3.971 1.271
SFM C60 C CR16 0.000 2.555 3.715 1.902
SFM H60 H H 0.000 2.566 3.220 2.866
SFM C61 C CR6 0.000 3.747 4.090 1.301
SFM O68 O OH1 0.000 4.931 3.835 1.919
SFM H68 H H 0.000 5.165 4.581 2.487
SFM C62 C CR16 0.000 3.729 4.733 0.072
SFM H62 H H 0.000 4.659 5.032 -0.397
SFM C63 C CR16 0.000 2.525 4.992 -0.553
SFM H63 H H 0.000 2.511 5.494 -1.513
SFM C64 C CR16 0.000 1.339 4.612 0.045
SFM H64 H H 0.000 0.395 4.815 -0.447
SFM C7 C C 0.000 -1.537 1.673 2.192
SFM O67 O O 0.000 -2.329 0.998 1.572
SFM N6 N N 0.000 -1.823 1.947 3.468
SFM N65 N NH1 0.000 -3.128 1.813 3.882
SFM H65 H H 0.000 -3.930 2.313 3.525
SFM C2 C CH1 0.000 -3.124 0.801 4.943
SFM H2 H H 0.000 -2.696 -0.131 4.550
SFM C3 C CH2 0.000 -2.276 1.286 6.118
SFM H31 H H 0.000 -2.310 0.555 6.929
SFM H32 H H 0.000 -2.652 2.245 6.479
SFM C4 C CH2 0.000 -0.826 1.450 5.635
SFM H41 H H 0.000 -0.423 0.481 5.335
SFM H42 H H 0.000 -0.213 1.865 6.437
SFM C5 C CH2 0.000 -0.815 2.407 4.432
SFM H52 H H 0.000 0.170 2.403 3.960
SFM H51 H H 0.000 -1.057 3.421 4.758
SFM C1 C C 0.000 -4.548 0.547 5.379
SFM O66 O O -0.500 -4.889 0.703 6.572
SFM O65 O O2 -0.500 -5.378 0.178 4.519
SFM C23 C CH1 0.000 -6.826 -0.087 4.802
SFM H23 H H 0.000 -7.437 0.732 4.398
SFM C24 C C 0.000 -6.959 -0.124 6.303
SFM C25 C C1 0.000 -7.405 0.926 6.946
SFM H25 H H 0.000 -7.747 1.788 6.398
SFM C26 C CH2 0.000 -7.439 0.929 8.453
SFM H261 H H 0.000 -7.079 -0.032 8.826
SFM H262 H H 0.000 -8.464 1.089 8.793
SFM O78 O OH1 0.000 -6.602 1.977 8.947
SFM H78 H H 0.000 -6.624 1.978 9.913
SFM C49 C CH3 0.000 -6.580 -1.369 7.062
SFM H493 H H 0.000 -5.836 -1.134 7.780
SFM H492 H H 0.000 -7.434 -1.757 7.555
SFM H491 H H 0.000 -6.202 -2.094 6.389
SFM C22 C CH2 0.000 -7.303 -1.414 4.221
SFM H221 H H 0.000 -8.241 -1.691 4.706
SFM H222 H H 0.000 -6.549 -2.176 4.428
SFM C21 C C1 0.000 -7.516 -1.309 2.736
SFM H21 H H 0.000 -7.928 -0.410 2.310
SFM C20 C C1 0.000 -7.194 -2.336 1.951
SFM H20 H H 0.000 -6.780 -3.235 2.376
SFM C19 C C1 0.000 -7.408 -2.232 0.497
SFM H19 H H 0.000 -7.896 -1.369 0.077
SFM C18 C C1 0.000 -6.989 -3.220 -0.288
SFM H18 H H 0.000 -6.500 -4.078 0.141
SFM C17 C CH1 0.000 -7.198 -3.141 -1.776
SFM H17 H H 0.000 -7.728 -2.210 -2.021
SFM O73 O OH1 0.000 -7.978 -4.259 -2.204
SFM H73 H H 0.000 -8.832 -4.247 -1.751
SFM C16 C CH1 0.000 -5.849 -3.159 -2.492
SFM H16 H H 0.000 -6.010 -3.066 -3.575
SFM C50 C CH3 0.000 -5.140 -4.483 -2.197
SFM H503 H H 0.000 -5.741 -5.289 -2.531
SFM H502 H H 0.000 -4.208 -4.506 -2.700
SFM H501 H H 0.000 -4.979 -4.574 -1.153
SFM C15 C CH1 0.000 -4.977 -2.000 -2.008
SFM H15 H H 0.000 -5.471 -1.046 -2.244
SFM O72 O OH1 0.000 -4.787 -2.101 -0.595
SFM H72 H H 0.000 -4.181 -1.407 -0.302
SFM C14 C CH1 0.000 -3.619 -2.061 -2.713
SFM H14 H H 0.000 -2.994 -2.827 -2.234
SFM C51 C CH2 0.000 -3.830 -2.424 -4.185
SFM H511 H H 0.000 -4.373 -1.618 -4.684
SFM H512 H H 0.000 -4.408 -3.347 -4.252
SFM C52 C CH2 0.000 -2.471 -2.620 -4.860
SFM H521 H H 0.000 -1.930 -3.425 -4.359
SFM H522 H H 0.000 -1.894 -1.696 -4.790
SFM C53 C C 0.000 -2.678 -2.977 -6.310
SFM O71 O O 0.000 -3.796 -3.064 -6.756
SFM C54 C CH3 0.000 -1.489 -3.224 -7.202
SFM H543 H H 0.000 -1.823 -3.460 -8.179
SFM H542 H H 0.000 -0.885 -2.354 -7.237
SFM H541 H H 0.000 -0.921 -4.032 -6.819
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
SFM O69 n/a C10 START
SFM C10 O69 N9 .
SFM C11 C10 N12 .
SFM H11 C11 . .
SFM C55 C11 C56 .
SFM H55 C55 . .
SFM C57 C55 H571 .
SFM H573 C57 . .
SFM H572 C57 . .
SFM H571 C57 . .
SFM C56 C55 H561 .
SFM H563 C56 . .
SFM H562 C56 . .
SFM H561 C56 . .
SFM N12 C11 C13 .
SFM H12 N12 . .
SFM C13 N12 O70 .
SFM O70 C13 . .
SFM N9 C10 C8 .
SFM HN9 N9 . .
SFM C8 N9 C7 .
SFM H8 C8 . .
SFM C58 C8 C59 .
SFM H581 C58 . .
SFM H582 C58 . .
SFM C59 C58 C60 .
SFM C60 C59 C61 .
SFM H60 C60 . .
SFM C61 C60 C62 .
SFM O68 C61 H68 .
SFM H68 O68 . .
SFM C62 C61 C63 .
SFM H62 C62 . .
SFM C63 C62 C64 .
SFM H63 C63 . .
SFM C64 C63 H64 .
SFM H64 C64 . .
SFM C7 C8 N6 .
SFM O67 C7 . .
SFM N6 C7 N65 .
SFM N65 N6 C2 .
SFM H65 N65 . .
SFM C2 N65 C1 .
SFM H2 C2 . .
SFM C3 C2 C4 .
SFM H31 C3 . .
SFM H32 C3 . .
SFM C4 C3 C5 .
SFM H41 C4 . .
SFM H42 C4 . .
SFM C5 C4 H51 .
SFM H52 C5 . .
SFM H51 C5 . .
SFM C1 C2 O65 .
SFM O66 C1 . .
SFM O65 C1 C23 .
SFM C23 O65 C22 .
SFM H23 C23 . .
SFM C24 C23 C49 .
SFM C25 C24 C26 .
SFM H25 C25 . .
SFM C26 C25 O78 .
SFM H261 C26 . .
SFM H262 C26 . .
SFM O78 C26 H78 .
SFM H78 O78 . .
SFM C49 C24 H491 .
SFM H493 C49 . .
SFM H492 C49 . .
SFM H491 C49 . .
SFM C22 C23 C21 .
SFM H221 C22 . .
SFM H222 C22 . .
SFM C21 C22 C20 .
SFM H21 C21 . .
SFM C20 C21 C19 .
SFM H20 C20 . .
SFM C19 C20 C18 .
SFM H19 C19 . .
SFM C18 C19 C17 .
SFM H18 C18 . .
SFM C17 C18 C16 .
SFM H17 C17 . .
SFM O73 C17 H73 .
SFM H73 O73 . .
SFM C16 C17 C15 .
SFM H16 C16 . .
SFM C50 C16 H501 .
SFM H503 C50 . .
SFM H502 C50 . .
SFM H501 C50 . .
SFM C15 C16 C14 .
SFM H15 C15 . .
SFM O72 C15 H72 .
SFM H72 O72 . .
SFM C14 C15 C51 .
SFM H14 C14 . .
SFM C51 C14 C52 .
SFM H511 C51 . .
SFM H512 C51 . .
SFM C52 C51 C53 .
SFM H521 C52 . .
SFM H522 C52 . .
SFM C53 C52 C54 .
SFM O71 C53 . .
SFM C54 C53 H541 .
SFM H543 C54 . .
SFM H542 C54 . .
SFM H541 C54 . END
SFM C14 C13 . ADD
SFM C59 C64 . ADD
SFM N6 C5 . 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
SFM C54 C53 single 1.500 0.020
SFM H541 C54 single 1.059 0.020
SFM H542 C54 single 1.059 0.020
SFM H543 C54 single 1.059 0.020
SFM O71 C53 double 1.220 0.020
SFM C53 C52 single 1.510 0.020
SFM C52 C51 single 1.524 0.020
SFM H521 C52 single 1.092 0.020
SFM H522 C52 single 1.092 0.020
SFM C51 C14 single 1.524 0.020
SFM H511 C51 single 1.092 0.020
SFM H512 C51 single 1.092 0.020
SFM C14 C13 single 1.500 0.020
SFM C14 C15 single 1.524 0.020
SFM H14 C14 single 1.099 0.020
SFM O70 C13 double 1.220 0.020
SFM C13 N12 single 1.330 0.020
SFM N12 C11 single 1.450 0.020
SFM H12 N12 single 1.010 0.020
SFM C55 C11 single 1.524 0.020
SFM C11 C10 single 1.500 0.020
SFM H11 C11 single 1.099 0.020
SFM C56 C55 single 1.524 0.020
SFM C57 C55 single 1.524 0.020
SFM H55 C55 single 1.099 0.020
SFM H561 C56 single 1.059 0.020
SFM H562 C56 single 1.059 0.020
SFM H563 C56 single 1.059 0.020
SFM H571 C57 single 1.059 0.020
SFM H572 C57 single 1.059 0.020
SFM H573 C57 single 1.059 0.020
SFM N9 C10 single 1.330 0.020
SFM C10 O69 double 1.220 0.020
SFM C8 N9 single 1.450 0.020
SFM HN9 N9 single 1.010 0.020
SFM C58 C8 single 1.524 0.020
SFM C7 C8 single 1.500 0.020
SFM H8 C8 single 1.099 0.020
SFM C59 C58 single 1.511 0.020
SFM H581 C58 single 1.092 0.020
SFM H582 C58 single 1.092 0.020
SFM C59 C64 double 1.390 0.020
SFM C60 C59 single 1.390 0.020
SFM C64 C63 single 1.390 0.020
SFM H64 C64 single 1.083 0.020
SFM C63 C62 double 1.390 0.020
SFM H63 C63 single 1.083 0.020
SFM C62 C61 single 1.390 0.020
SFM H62 C62 single 1.083 0.020
SFM O68 C61 single 1.362 0.020
SFM C61 C60 double 1.390 0.020
SFM H68 O68 single 0.967 0.020
SFM H60 C60 single 1.083 0.020
SFM O67 C7 double 1.220 0.020
SFM N6 C7 single 1.330 0.020
SFM N6 C5 single 1.455 0.020
SFM N65 N6 single 1.320 0.020
SFM C5 C4 single 1.524 0.020
SFM H51 C5 single 1.092 0.020
SFM H52 C5 single 1.092 0.020
SFM C4 C3 single 1.524 0.020
SFM H41 C4 single 1.092 0.020
SFM H42 C4 single 1.092 0.020
SFM C3 C2 single 1.524 0.020
SFM H31 C3 single 1.092 0.020
SFM H32 C3 single 1.092 0.020
SFM C2 N65 single 1.450 0.020
SFM C1 C2 single 1.500 0.020
SFM H2 C2 single 1.099 0.020
SFM H65 N65 single 1.010 0.020
SFM O66 C1 deloc 1.220 0.020
SFM O65 C1 deloc 1.454 0.020
SFM C23 O65 single 1.426 0.020
SFM C22 C23 single 1.524 0.020
SFM C24 C23 single 1.500 0.020
SFM H23 C23 single 1.099 0.020
SFM C21 C22 single 1.510 0.020
SFM H221 C22 single 1.092 0.020
SFM H222 C22 single 1.092 0.020
SFM C20 C21 double 1.330 0.020
SFM H21 C21 single 1.077 0.020
SFM C19 C20 single 1.460 0.020
SFM H20 C20 single 1.077 0.020
SFM C18 C19 double 1.330 0.020
SFM H19 C19 single 1.077 0.020
SFM C17 C18 single 1.510 0.020
SFM H18 C18 single 1.077 0.020
SFM O73 C17 single 1.432 0.020
SFM C16 C17 single 1.524 0.020
SFM H17 C17 single 1.099 0.020
SFM H73 O73 single 0.967 0.020
SFM C50 C16 single 1.524 0.020
SFM C15 C16 single 1.524 0.020
SFM H16 C16 single 1.099 0.020
SFM H501 C50 single 1.059 0.020
SFM H502 C50 single 1.059 0.020
SFM H503 C50 single 1.059 0.020
SFM O72 C15 single 1.432 0.020
SFM H15 C15 single 1.099 0.020
SFM H72 O72 single 0.967 0.020
SFM C49 C24 single 1.500 0.020
SFM C25 C24 double 1.340 0.020
SFM H491 C49 single 1.059 0.020
SFM H492 C49 single 1.059 0.020
SFM H493 C49 single 1.059 0.020
SFM C26 C25 single 1.510 0.020
SFM H25 C25 single 1.077 0.020
SFM O78 C26 single 1.432 0.020
SFM H261 C26 single 1.092 0.020
SFM H262 C26 single 1.092 0.020
SFM H78 O78 single 0.967 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
SFM O69 C10 C11 120.500 3.000
SFM O69 C10 N9 123.000 3.000
SFM C11 C10 N9 116.500 3.000
SFM C10 C11 H11 108.810 3.000
SFM C10 C11 C55 109.470 3.000
SFM C10 C11 N12 111.600 3.000
SFM H11 C11 C55 108.340 3.000
SFM H11 C11 N12 108.550 3.000
SFM C55 C11 N12 110.000 3.000
SFM C11 C55 H55 108.340 3.000
SFM C11 C55 C57 111.000 3.000
SFM C11 C55 C56 111.000 3.000
SFM H55 C55 C57 108.340 3.000
SFM H55 C55 C56 108.340 3.000
SFM C57 C55 C56 111.000 3.000
SFM C55 C57 H573 109.470 3.000
SFM C55 C57 H572 109.470 3.000
SFM C55 C57 H571 109.470 3.000
SFM H573 C57 H572 109.470 3.000
SFM H573 C57 H571 109.470 3.000
SFM H572 C57 H571 109.470 3.000
SFM C55 C56 H563 109.470 3.000
SFM C55 C56 H562 109.470 3.000
SFM C55 C56 H561 109.470 3.000
SFM H563 C56 H562 109.470 3.000
SFM H563 C56 H561 109.470 3.000
SFM H562 C56 H561 109.470 3.000
SFM C11 N12 H12 118.500 3.000
SFM C11 N12 C13 121.500 3.000
SFM H12 N12 C13 120.000 3.000
SFM N12 C13 O70 123.000 3.000
SFM N12 C13 C14 116.500 3.000
SFM O70 C13 C14 120.500 3.000
SFM C10 N9 HN9 120.000 3.000
SFM C10 N9 C8 121.500 3.000
SFM HN9 N9 C8 118.500 3.000
SFM N9 C8 H8 108.550 3.000
SFM N9 C8 C58 110.000 3.000
SFM N9 C8 C7 111.600 3.000
SFM H8 C8 C58 108.340 3.000
SFM H8 C8 C7 108.810 3.000
SFM C58 C8 C7 109.470 3.000
SFM C8 C58 H581 109.470 3.000
SFM C8 C58 H582 109.470 3.000
SFM C8 C58 C59 109.470 3.000
SFM H581 C58 H582 107.900 3.000
SFM H581 C58 C59 109.470 3.000
SFM H582 C58 C59 109.470 3.000
SFM C58 C59 C60 120.000 3.000
SFM C58 C59 C64 120.000 3.000
SFM C60 C59 C64 120.000 3.000
SFM C59 C60 H60 120.000 3.000
SFM C59 C60 C61 120.000 3.000
SFM H60 C60 C61 120.000 3.000
SFM C60 C61 O68 120.000 3.000
SFM C60 C61 C62 120.000 3.000
SFM O68 C61 C62 120.000 3.000
SFM C61 O68 H68 109.470 3.000
SFM C61 C62 H62 120.000 3.000
SFM C61 C62 C63 120.000 3.000
SFM H62 C62 C63 120.000 3.000
SFM C62 C63 H63 120.000 3.000
SFM C62 C63 C64 120.000 3.000
SFM H63 C63 C64 120.000 3.000
SFM C63 C64 H64 120.000 3.000
SFM C63 C64 C59 120.000 3.000
SFM H64 C64 C59 120.000 3.000
SFM C8 C7 O67 120.500 3.000
SFM C8 C7 N6 116.500 3.000
SFM O67 C7 N6 123.000 3.000
SFM C7 N6 N65 120.000 3.000
SFM C7 N6 C5 127.000 3.000
SFM N65 N6 C5 120.000 3.000
SFM N6 N65 H65 120.000 3.000
SFM N6 N65 C2 120.000 3.000
SFM H65 N65 C2 118.500 3.000
SFM N65 C2 H2 108.550 3.000
SFM N65 C2 C3 110.000 3.000
SFM N65 C2 C1 111.600 3.000
SFM H2 C2 C3 108.340 3.000
SFM H2 C2 C1 108.810 3.000
SFM C3 C2 C1 109.470 3.000
SFM C2 C3 H31 109.470 3.000
SFM C2 C3 H32 109.470 3.000
SFM C2 C3 C4 111.000 3.000
SFM H31 C3 H32 107.900 3.000
SFM H31 C3 C4 109.470 3.000
SFM H32 C3 C4 109.470 3.000
SFM C3 C4 H41 109.470 3.000
SFM C3 C4 H42 109.470 3.000
SFM C3 C4 C5 111.000 3.000
SFM H41 C4 H42 107.900 3.000
SFM H41 C4 C5 109.470 3.000
SFM H42 C4 C5 109.470 3.000
SFM C4 C5 H52 109.470 3.000
SFM C4 C5 H51 109.470 3.000
SFM C4 C5 N6 105.000 3.000
SFM H52 C5 H51 107.900 3.000
SFM H52 C5 N6 109.470 3.000
SFM H51 C5 N6 109.470 3.000
SFM C2 C1 O66 120.500 3.000
SFM C2 C1 O65 120.000 3.000
SFM O66 C1 O65 119.000 3.000
SFM C1 O65 C23 111.800 3.000
SFM O65 C23 H23 109.470 3.000
SFM O65 C23 C24 109.470 3.000
SFM O65 C23 C22 109.470 3.000
SFM H23 C23 C24 108.810 3.000
SFM H23 C23 C22 108.340 3.000
SFM C24 C23 C22 109.470 3.000
SFM C23 C24 C25 120.000 3.000
SFM C23 C24 C49 120.000 3.000
SFM C25 C24 C49 120.000 3.000
SFM C24 C25 H25 120.000 3.000
SFM C24 C25 C26 120.500 3.000
SFM H25 C25 C26 120.000 3.000
SFM C25 C26 H261 109.470 3.000
SFM C25 C26 H262 109.470 3.000
SFM C25 C26 O78 109.500 3.000
SFM H261 C26 H262 107.900 3.000
SFM H261 C26 O78 109.470 3.000
SFM H262 C26 O78 109.470 3.000
SFM C26 O78 H78 109.470 3.000
SFM C24 C49 H493 109.470 3.000
SFM C24 C49 H492 109.470 3.000
SFM C24 C49 H491 109.470 3.000
SFM H493 C49 H492 109.470 3.000
SFM H493 C49 H491 109.470 3.000
SFM H492 C49 H491 109.470 3.000
SFM C23 C22 H221 109.470 3.000
SFM C23 C22 H222 109.470 3.000
SFM C23 C22 C21 109.470 3.000
SFM H221 C22 H222 107.900 3.000
SFM H221 C22 C21 109.470 3.000
SFM H222 C22 C21 109.470 3.000
SFM C22 C21 H21 120.000 3.000
SFM C22 C21 C20 120.000 3.000
SFM H21 C21 C20 120.000 3.000
SFM C21 C20 H20 120.000 3.000
SFM C21 C20 C19 120.000 3.000
SFM H20 C20 C19 120.000 3.000
SFM C20 C19 H19 120.000 3.000
SFM C20 C19 C18 120.000 3.000
SFM H19 C19 C18 120.000 3.000
SFM C19 C18 H18 120.000 3.000
SFM C19 C18 C17 120.000 3.000
SFM H18 C18 C17 120.000 3.000
SFM C18 C17 H17 108.810 3.000
SFM C18 C17 O73 109.470 3.000
SFM C18 C17 C16 109.470 3.000
SFM H17 C17 O73 109.470 3.000
SFM H17 C17 C16 108.340 3.000
SFM O73 C17 C16 109.470 3.000
SFM C17 O73 H73 109.470 3.000
SFM C17 C16 H16 108.340 3.000
SFM C17 C16 C50 111.000 3.000
SFM C17 C16 C15 111.000 3.000
SFM H16 C16 C50 108.340 3.000
SFM H16 C16 C15 108.340 3.000
SFM C50 C16 C15 111.000 3.000
SFM C16 C50 H503 109.470 3.000
SFM C16 C50 H502 109.470 3.000
SFM C16 C50 H501 109.470 3.000
SFM H503 C50 H502 109.470 3.000
SFM H503 C50 H501 109.470 3.000
SFM H502 C50 H501 109.470 3.000
SFM C16 C15 H15 108.340 3.000
SFM C16 C15 O72 109.470 3.000
SFM C16 C15 C14 111.000 3.000
SFM H15 C15 O72 109.470 3.000
SFM H15 C15 C14 108.340 3.000
SFM O72 C15 C14 109.470 3.000
SFM C15 O72 H72 109.470 3.000
SFM C15 C14 H14 108.340 3.000
SFM C15 C14 C51 111.000 3.000
SFM C15 C14 C13 109.470 3.000
SFM H14 C14 C51 108.340 3.000
SFM H14 C14 C13 108.810 3.000
SFM C51 C14 C13 109.470 3.000
SFM C14 C51 H511 109.470 3.000
SFM C14 C51 H512 109.470 3.000
SFM C14 C51 C52 111.000 3.000
SFM H511 C51 H512 107.900 3.000
SFM H511 C51 C52 109.470 3.000
SFM H512 C51 C52 109.470 3.000
SFM C51 C52 H521 109.470 3.000
SFM C51 C52 H522 109.470 3.000
SFM C51 C52 C53 109.470 3.000
SFM H521 C52 H522 107.900 3.000
SFM H521 C52 C53 109.470 3.000
SFM H522 C52 C53 109.470 3.000
SFM C52 C53 O71 120.500 3.000
SFM C52 C53 C54 120.000 3.000
SFM O71 C53 C54 123.000 3.000
SFM C53 C54 H543 109.470 3.000
SFM C53 C54 H542 109.470 3.000
SFM C53 C54 H541 109.470 3.000
SFM H543 C54 H542 109.470 3.000
SFM H543 C54 H541 109.470 3.000
SFM H542 C54 H541 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
SFM var_1 O69 C10 C11 N12 39.537 20.000 3
SFM var_2 C10 C11 C55 C56 -52.228 20.000 3
SFM var_3 C11 C55 C57 H571 -15.436 20.000 3
SFM var_4 C11 C55 C56 H561 -173.682 20.000 3
SFM var_5 C10 C11 N12 C13 135.849 20.000 3
SFM CONST_1 C11 N12 C13 O70 0.000 0.000 0
SFM CONST_2 O69 C10 N9 C8 0.000 0.000 0
SFM var_6 C10 N9 C8 C7 -82.265 20.000 3
SFM var_7 N9 C8 C58 C59 -67.645 20.000 3
SFM var_8 C8 C58 C59 C60 -90.280 20.000 2
SFM CONST_3 C58 C59 C64 C63 180.000 0.000 0
SFM CONST_4 C58 C59 C60 C61 180.000 0.000 0
SFM CONST_5 C59 C60 C61 C62 0.000 0.000 0
SFM var_9 C60 C61 O68 H68 -89.719 20.000 1
SFM CONST_6 C60 C61 C62 C63 0.000 0.000 0
SFM CONST_7 C61 C62 C63 C64 0.000 0.000 0
SFM CONST_8 C62 C63 C64 C59 0.000 0.000 0
SFM var_10 N9 C8 C7 N6 -156.371 20.000 3
SFM CONST_9 C8 C7 N6 N65 180.000 0.000 0
SFM var_11 C7 N6 C5 C4 -120.000 20.000 1
SFM var_12 C7 N6 N65 C2 120.000 20.000 1
SFM var_13 N6 N65 C2 C1 180.000 20.000 3
SFM var_14 N65 C2 C3 C4 -60.000 20.000 3
SFM var_15 C2 C3 C4 C5 60.000 20.000 3
SFM var_16 C3 C4 C5 N6 -60.000 20.000 3
SFM var_17 N65 C2 C1 O65 57.339 20.000 3
SFM var_18 C2 C1 O65 C23 -178.879 20.000 1
SFM var_19 C1 O65 C23 C22 -131.976 20.000 1
SFM var_20 O65 C23 C24 C49 -80.290 20.000 3
SFM CONST_10 C23 C24 C25 C26 -175.356 0.000 0
SFM var_21 C24 C25 C26 O78 118.665 20.000 1
SFM var_22 C25 C26 O78 H78 -179.932 20.000 1
SFM var_23 C23 C24 C49 H491 2.594 20.000 1
SFM var_24 O65 C23 C22 C21 -76.583 20.000 3
SFM var_25 C23 C22 C21 C20 142.283 20.000 1
SFM CONST_11 C22 C21 C20 C19 179.817 0.000 0
SFM var_26 C21 C20 C19 C18 174.930 20.000 1
SFM CONST_12 C20 C19 C18 C17 179.879 0.000 0
SFM var_27 C19 C18 C17 C16 118.901 20.000 1
SFM var_28 C18 C17 O73 H73 59.622 20.000 1
SFM var_29 C18 C17 C16 C15 -57.821 20.000 3
SFM var_30 C17 C16 C50 H501 -60.636 20.000 3
SFM var_31 C17 C16 C15 C14 178.562 20.000 3
SFM var_32 C16 C15 O72 H72 175.735 20.000 1
SFM var_33 C16 C15 C14 C51 41.116 20.000 3
SFM var_34 C15 C14 C13 N12 120.298 20.000 3
SFM var_35 C15 C14 C51 C52 -174.494 20.000 3
SFM var_36 C14 C51 C52 C53 -179.965 20.000 3
SFM var_37 C51 C52 C53 C54 -179.983 20.000 3
SFM var_38 C52 C53 C54 H541 59.987 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
SFM chir_01 C14 C51 C13 C15 negativ
SFM chir_02 C11 N12 C55 C10 negativ
SFM chir_03 C55 C11 C56 C57 negativ
SFM chir_04 C8 N9 C58 C7 negativ
SFM chir_05 C2 C3 N65 C1 positiv
SFM chir_06 C23 O65 C22 C24 negativ
SFM chir_07 C17 C18 O73 C16 positiv
SFM chir_08 C16 C17 C50 C15 positiv
SFM chir_09 C15 C14 C16 O72 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
SFM plan-1 C53 0.020
SFM plan-1 C54 0.020
SFM plan-1 O71 0.020
SFM plan-1 C52 0.020
SFM plan-2 C13 0.020
SFM plan-2 C14 0.020
SFM plan-2 O70 0.020
SFM plan-2 N12 0.020
SFM plan-2 H12 0.020
SFM plan-3 N12 0.020
SFM plan-3 C13 0.020
SFM plan-3 C11 0.020
SFM plan-3 H12 0.020
SFM plan-4 C10 0.020
SFM plan-4 C11 0.020
SFM plan-4 N9 0.020
SFM plan-4 O69 0.020
SFM plan-4 HN9 0.020
SFM plan-5 N9 0.020
SFM plan-5 C10 0.020
SFM plan-5 C8 0.020
SFM plan-5 HN9 0.020
SFM plan-6 C59 0.020
SFM plan-6 C58 0.020
SFM plan-6 C64 0.020
SFM plan-6 C60 0.020
SFM plan-6 C63 0.020
SFM plan-6 C62 0.020
SFM plan-6 C61 0.020
SFM plan-6 H64 0.020
SFM plan-6 H63 0.020
SFM plan-6 H62 0.020
SFM plan-6 O68 0.020
SFM plan-6 H60 0.020
SFM plan-7 C7 0.020
SFM plan-7 C8 0.020
SFM plan-7 O67 0.020
SFM plan-7 N6 0.020
SFM plan-8 N6 0.020
SFM plan-8 C7 0.020
SFM plan-8 C5 0.020
SFM plan-8 N65 0.020
SFM plan-8 H65 0.020
SFM plan-9 N65 0.020
SFM plan-9 N6 0.020
SFM plan-9 C2 0.020
SFM plan-9 H65 0.020
SFM plan-10 C1 0.020
SFM plan-10 C2 0.020
SFM plan-10 O66 0.020
SFM plan-10 O65 0.020
SFM plan-11 C21 0.020
SFM plan-11 C22 0.020
SFM plan-11 C20 0.020
SFM plan-11 H21 0.020
SFM plan-11 C19 0.020
SFM plan-11 H20 0.020
SFM plan-11 H19 0.020
SFM plan-12 C19 0.020
SFM plan-12 C20 0.020
SFM plan-12 C18 0.020
SFM plan-12 H19 0.020
SFM plan-12 C17 0.020
SFM plan-12 H18 0.020
SFM plan-12 H20 0.020
SFM plan-13 C24 0.020
SFM plan-13 C23 0.020
SFM plan-13 C49 0.020
SFM plan-13 C25 0.020
SFM plan-13 C26 0.020
SFM plan-13 H25 0.020
# ------------------------------------------------------
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