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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
SFP SFP '5,10,15,20-TETRAKIS(4-SULPFONATOPHEN' non-polymer 98 64 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SFP
#
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
SFP O12 O O -1.000 0.000 0.000 0.000
SFP S4 S ST 0.000 -0.412 -0.924 1.027
SFP O11 O OH1 0.000 0.524 -2.249 1.072
SFP H11 H H 0.000 0.440 -2.871 1.806
SFP O13 O OH1 0.000 -0.320 -0.273 2.511
SFP H13 H H 0.000 -0.429 -0.835 3.288
SFP C31 C CR6 0.000 -2.060 -1.438 0.766
SFP C32 C CR16 0.000 -3.112 -0.720 1.333
SFP H32 H H 0.000 -2.907 0.157 1.935
SFP C27 C CR16 0.000 -4.430 -1.131 1.126
SFP H27 H H 0.000 -5.249 -0.576 1.566
SFP C30 C CR16 0.000 -2.324 -2.568 -0.010
SFP H30 H H 0.000 -1.507 -3.125 -0.451
SFP C29 C CR16 0.000 -3.640 -2.978 -0.217
SFP H29 H H 0.000 -3.849 -3.854 -0.819
SFP C28 C CR6 0.000 -4.684 -2.258 0.353
SFP CA C C 0.000 -6.083 -2.695 0.132
SFP C2A C CR5 0.000 -6.828 -2.202 -0.982
SFP C2 C CR15 0.000 -7.072 -0.930 -1.461
SFP H2 H H 0.000 -6.765 -0.002 -0.994
SFP C4C C CR5 0.000 -6.665 -3.545 1.009
SFP N4B N NRD5 0.000 -7.976 -3.983 0.959
SFP C4A C CR5 0.000 -8.134 -4.750 2.001
SFP C4 C CR15 0.000 -6.929 -4.902 2.832
SFP H4 H H 0.000 -6.790 -5.479 3.738
SFP C3 C CR15 0.000 -6.055 -4.141 2.177
SFP H3 H H 0.000 -5.026 -3.989 2.478
SFP CB C C 0.000 -9.389 -5.440 2.428
SFP C20 C CR6 0.000 -9.579 -5.800 3.849
SFP C19 C CR16 0.000 -10.170 -4.889 4.721
SFP H19 H H 0.000 -10.491 -3.921 4.358
SFP C18 C CR16 0.000 -10.348 -5.228 6.062
SFP H18 H H 0.000 -10.807 -4.523 6.743
SFP C17 C CR6 0.000 -9.934 -6.477 6.526
SFP S2 S ST 0.000 -10.156 -6.902 8.205
SFP O6 O OH1 0.000 -9.999 -5.549 9.087
SFP HO6 H H 0.000 -9.138 -5.115 9.153
SFP O7 O OH1 0.000 -8.921 -7.858 8.645
SFP HO7 H H 0.000 -8.028 -7.495 8.698
SFP O5 O O -1.000 -11.435 -7.536 8.402
SFP C16 C CR16 0.000 -9.342 -7.386 5.649
SFP H16 H H 0.000 -9.020 -8.355 6.010
SFP C15 C CR16 0.000 -9.164 -7.047 4.308
SFP H17 H H 0.000 -8.705 -7.752 3.626
SFP C6C C CR5 0.000 -10.341 -5.708 1.510
SFP N6B N NR15 0.000 -10.357 -5.479 0.150
SFP H6B H H 0.000 -9.576 -5.022 -0.364
SFP C6A C CR5 0.000 -11.513 -5.917 -0.459
SFP C6 C CR15 0.000 -12.313 -6.466 0.635
SFP H6 H H 0.000 -13.299 -6.901 0.535
SFP C5 C CR15 0.000 -11.629 -6.343 1.784
SFP H5 H H 0.000 -11.976 -6.664 2.758
SFP CC C C 0.000 -11.884 -5.884 -1.757
SFP C12 C CR6 0.000 -13.180 -6.444 -2.194
SFP C11 C CR16 0.000 -14.309 -5.631 -2.223
SFP H15 H H 0.000 -14.238 -4.592 -1.926
SFP C10 C CR16 0.000 -15.532 -6.158 -2.636
SFP H12 H H 0.000 -16.413 -5.529 -2.658
SFP C13 C CR16 0.000 -13.263 -7.779 -2.576
SFP H9 H H 0.000 -12.381 -8.407 -2.553
SFP C14 C CR16 0.000 -14.486 -8.307 -2.990
SFP H14 H H 0.000 -14.555 -9.345 -3.289
SFP C9 C CR6 0.000 -15.621 -7.496 -3.020
SFP S1 S ST 0.000 -17.152 -8.156 -3.539
SFP O3 O OH1 0.000 -16.854 -9.277 -4.673
SFP HO3 H H 0.000 -16.504 -9.010 -5.532
SFP O4 O OH1 0.000 -17.972 -6.977 -4.295
SFP HO4 H H 0.000 -17.657 -6.641 -5.143
SFP O2 O O -1.000 -17.879 -8.694 -2.416
SFP C8C C CR5 0.000 -10.973 -5.253 -2.762
SFP N8B N NRD5 0.000 -10.057 -4.354 -2.535
SFP C8A C CR5 0.000 -9.515 -4.048 -3.769
SFP C8 C CR15 0.000 -10.187 -4.870 -4.751
SFP H8 H H 0.000 -9.970 -4.861 -5.812
SFP C7 C CR15 0.000 -11.109 -5.640 -4.175
SFP H7 H H 0.000 -11.780 -6.360 -4.626
SFP CD C C 0.000 -8.550 -3.130 -4.002
SFP C2C C CR5 0.000 -7.979 -2.405 -2.912
SFP N2B N NR15 0.000 -7.385 -3.088 -1.875
SFP H2B H H 0.000 -7.361 -4.124 -1.780
SFP C1 C CR15 0.000 -7.795 -1.058 -2.671
SFP H1 H H 0.000 -8.141 -0.244 -3.297
SFP C24 C CR6 0.000 -8.114 -2.858 -5.392
SFP C23 C CR16 0.000 -7.050 -3.574 -5.930
SFP H23 H H 0.000 -6.543 -4.324 -5.337
SFP C22 C CR16 0.000 -6.640 -3.319 -7.239
SFP H22 H H 0.000 -5.811 -3.872 -7.664
SFP C25 C CR16 0.000 -8.774 -1.895 -6.144
SFP H25 H H 0.000 -9.603 -1.344 -5.717
SFP C26 C CR16 0.000 -8.364 -1.640 -7.453
SFP H26 H H 0.000 -8.873 -0.889 -8.044
SFP C21 C CR6 0.000 -7.297 -2.353 -8.001
SFP S3 S ST 0.000 -6.785 -2.037 -9.640
SFP O8 O O -1.000 -5.777 -1.006 -9.665
SFP O10 O OH1 0.000 -6.253 -3.432 -10.275
SFP H10 H H 0.000 -6.876 -4.149 -10.448
SFP O9 O OH1 0.000 -8.097 -1.634 -10.505
SFP HO9 H H 0.000 -8.777 -2.296 -10.683
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
SFP O12 n/a S4 START
SFP S4 O12 C31 .
SFP O11 S4 H11 .
SFP H11 O11 . .
SFP O13 S4 H13 .
SFP H13 O13 . .
SFP C31 S4 C30 .
SFP C32 C31 C27 .
SFP H32 C32 . .
SFP C27 C32 H27 .
SFP H27 C27 . .
SFP C30 C31 C29 .
SFP H30 C30 . .
SFP C29 C30 C28 .
SFP H29 C29 . .
SFP C28 C29 CA .
SFP CA C28 C4C .
SFP C2A CA C2 .
SFP C2 C2A H2 .
SFP H2 C2 . .
SFP C4C CA N4B .
SFP N4B C4C C4A .
SFP C4A N4B CB .
SFP C4 C4A C3 .
SFP H4 C4 . .
SFP C3 C4 H3 .
SFP H3 C3 . .
SFP CB C4A C6C .
SFP C20 CB C15 .
SFP C19 C20 C18 .
SFP H19 C19 . .
SFP C18 C19 C17 .
SFP H18 C18 . .
SFP C17 C18 C16 .
SFP S2 C17 O5 .
SFP O6 S2 HO6 .
SFP HO6 O6 . .
SFP O7 S2 HO7 .
SFP HO7 O7 . .
SFP O5 S2 . .
SFP C16 C17 H16 .
SFP H16 C16 . .
SFP C15 C20 H17 .
SFP H17 C15 . .
SFP C6C CB N6B .
SFP N6B C6C C6A .
SFP H6B N6B . .
SFP C6A N6B CC .
SFP C6 C6A C5 .
SFP H6 C6 . .
SFP C5 C6 H5 .
SFP H5 C5 . .
SFP CC C6A C8C .
SFP C12 CC C13 .
SFP C11 C12 C10 .
SFP H15 C11 . .
SFP C10 C11 H12 .
SFP H12 C10 . .
SFP C13 C12 C14 .
SFP H9 C13 . .
SFP C14 C13 C9 .
SFP H14 C14 . .
SFP C9 C14 S1 .
SFP S1 C9 O2 .
SFP O3 S1 HO3 .
SFP HO3 O3 . .
SFP O4 S1 HO4 .
SFP HO4 O4 . .
SFP O2 S1 . .
SFP C8C CC N8B .
SFP N8B C8C C8A .
SFP C8A N8B CD .
SFP C8 C8A C7 .
SFP H8 C8 . .
SFP C7 C8 H7 .
SFP H7 C7 . .
SFP CD C8A C24 .
SFP C2C CD C1 .
SFP N2B C2C H2B .
SFP H2B N2B . .
SFP C1 C2C H1 .
SFP H1 C1 . .
SFP C24 CD C25 .
SFP C23 C24 C22 .
SFP H23 C23 . .
SFP C22 C23 H22 .
SFP H22 C22 . .
SFP C25 C24 C26 .
SFP H25 C25 . .
SFP C26 C25 C21 .
SFP H26 C26 . .
SFP C21 C26 S3 .
SFP S3 C21 O9 .
SFP O8 S3 . .
SFP O10 S3 H10 .
SFP H10 O10 . .
SFP O9 S3 HO9 .
SFP HO9 O9 . END
SFP C1 C2 . ADD
SFP C2A N2B . ADD
SFP C4C C3 . ADD
SFP C6C C5 . ADD
SFP C8C C7 . ADD
SFP C9 C10 . ADD
SFP C15 C16 . ADD
SFP C21 C22 . ADD
SFP C27 C28 . 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
SFP C1 C2 single 1.380 0.020
SFP C1 C2C double 1.387 0.020
SFP H1 C1 single 1.083 0.020
SFP C2 C2A double 1.387 0.020
SFP H2 C2 single 1.083 0.020
SFP C2A N2B single 1.340 0.020
SFP C2A CA single 1.490 0.020
SFP N2B C2C single 1.340 0.020
SFP H2B N2B single 1.040 0.020
SFP C2C CD single 1.490 0.020
SFP C4C CA double 1.490 0.020
SFP CA C28 single 1.500 0.020
SFP C4C C3 single 1.387 0.020
SFP N4B C4C single 1.350 0.020
SFP C3 C4 double 1.380 0.020
SFP H3 C3 single 1.083 0.020
SFP C4 C4A single 1.387 0.020
SFP H4 C4 single 1.083 0.020
SFP C4A N4B double 1.350 0.020
SFP CB C4A single 1.490 0.020
SFP C6C CB double 1.490 0.020
SFP C20 CB single 1.500 0.020
SFP C6C C5 single 1.387 0.020
SFP N6B C6C single 1.340 0.020
SFP C5 C6 double 1.380 0.020
SFP H5 C5 single 1.083 0.020
SFP C6 C6A single 1.387 0.020
SFP H6 C6 single 1.083 0.020
SFP C6A N6B single 1.340 0.020
SFP CC C6A double 1.490 0.020
SFP H6B N6B single 1.040 0.020
SFP C8C CC single 1.490 0.020
SFP C12 CC single 1.500 0.020
SFP C8C C7 single 1.387 0.020
SFP N8B C8C double 1.350 0.020
SFP C7 C8 double 1.380 0.020
SFP H7 C7 single 1.083 0.020
SFP C8 C8A single 1.387 0.020
SFP H8 C8 single 1.083 0.020
SFP C8A N8B single 1.350 0.020
SFP CD C8A double 1.490 0.020
SFP C24 CD single 1.500 0.020
SFP C9 C10 double 1.390 0.020
SFP C9 C14 single 1.390 0.020
SFP S1 C9 single 1.595 0.020
SFP C10 C11 single 1.390 0.020
SFP H12 C10 single 1.083 0.020
SFP C11 C12 double 1.390 0.020
SFP H15 C11 single 1.083 0.020
SFP C13 C12 single 1.390 0.020
SFP C14 C13 double 1.390 0.020
SFP H9 C13 single 1.083 0.020
SFP H14 C14 single 1.083 0.020
SFP C15 C16 double 1.390 0.020
SFP C15 C20 single 1.390 0.020
SFP H17 C15 single 1.083 0.020
SFP C16 C17 single 1.390 0.020
SFP H16 C16 single 1.083 0.020
SFP C17 C18 double 1.390 0.020
SFP S2 C17 single 1.595 0.020
SFP C18 C19 single 1.390 0.020
SFP H18 C18 single 1.083 0.020
SFP C19 C20 double 1.390 0.020
SFP H19 C19 single 1.083 0.020
SFP C21 C22 double 1.390 0.020
SFP C21 C26 single 1.390 0.020
SFP S3 C21 single 1.595 0.020
SFP C22 C23 single 1.390 0.020
SFP H22 C22 single 1.083 0.020
SFP C23 C24 double 1.390 0.020
SFP H23 C23 single 1.083 0.020
SFP C25 C24 single 1.390 0.020
SFP C26 C25 double 1.390 0.020
SFP H25 C25 single 1.083 0.020
SFP H26 C26 single 1.083 0.020
SFP C27 C28 double 1.390 0.020
SFP C27 C32 single 1.390 0.020
SFP H27 C27 single 1.083 0.020
SFP C28 C29 single 1.390 0.020
SFP C29 C30 double 1.390 0.020
SFP H29 C29 single 1.083 0.020
SFP C30 C31 single 1.390 0.020
SFP H30 C30 single 1.083 0.020
SFP C32 C31 double 1.390 0.020
SFP C31 S4 single 1.595 0.020
SFP H32 C32 single 1.083 0.020
SFP O2 S1 single 1.575 0.020
SFP O3 S1 single 1.635 0.020
SFP O4 S1 single 1.635 0.020
SFP HO3 O3 single 0.967 0.020
SFP HO4 O4 single 0.967 0.020
SFP O5 S2 single 1.575 0.020
SFP O6 S2 single 1.635 0.020
SFP O7 S2 single 1.635 0.020
SFP HO6 O6 single 0.967 0.020
SFP HO7 O7 single 0.967 0.020
SFP O8 S3 single 1.575 0.020
SFP O9 S3 single 1.635 0.020
SFP O10 S3 single 1.635 0.020
SFP HO9 O9 single 0.967 0.020
SFP H10 O10 single 0.967 0.020
SFP O11 S4 single 1.635 0.020
SFP S4 O12 single 1.575 0.020
SFP O13 S4 single 1.635 0.020
SFP H11 O11 single 0.967 0.020
SFP H13 O13 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
SFP O12 S4 O11 109.500 3.000
SFP O12 S4 O13 109.500 3.000
SFP O12 S4 C31 109.500 3.000
SFP O11 S4 O13 109.500 3.000
SFP O11 S4 C31 109.500 3.000
SFP O13 S4 C31 109.500 3.000
SFP S4 O11 H11 120.000 3.000
SFP S4 O13 H13 120.000 3.000
SFP S4 C31 C32 120.000 3.000
SFP S4 C31 C30 120.000 3.000
SFP C32 C31 C30 120.000 3.000
SFP C31 C32 H32 120.000 3.000
SFP C31 C32 C27 120.000 3.000
SFP H32 C32 C27 120.000 3.000
SFP C32 C27 H27 120.000 3.000
SFP C32 C27 C28 120.000 3.000
SFP H27 C27 C28 120.000 3.000
SFP C31 C30 H30 120.000 3.000
SFP C31 C30 C29 120.000 3.000
SFP H30 C30 C29 120.000 3.000
SFP C30 C29 H29 120.000 3.000
SFP C30 C29 C28 120.000 3.000
SFP H29 C29 C28 120.000 3.000
SFP C29 C28 CA 120.000 3.000
SFP C29 C28 C27 120.000 3.000
SFP CA C28 C27 120.000 3.000
SFP C28 CA C2A 120.000 3.000
SFP C28 CA C4C 120.000 3.000
SFP C2A CA C4C 120.000 3.000
SFP CA C2A C2 126.000 3.000
SFP CA C2A N2B 126.000 3.000
SFP C2 C2A N2B 108.000 3.000
SFP C2A C2 H2 126.000 3.000
SFP C2A C2 C1 108.000 3.000
SFP H2 C2 C1 126.000 3.000
SFP CA C4C N4B 126.000 3.000
SFP CA C4C C3 126.000 3.000
SFP N4B C4C C3 108.000 3.000
SFP C4C N4B C4A 108.000 3.000
SFP N4B C4A C4 108.000 3.000
SFP N4B C4A CB 126.000 3.000
SFP C4 C4A CB 126.000 3.000
SFP C4A C4 H4 126.000 3.000
SFP C4A C4 C3 108.000 3.000
SFP H4 C4 C3 126.000 3.000
SFP C4 C3 H3 126.000 3.000
SFP C4 C3 C4C 108.000 3.000
SFP H3 C3 C4C 126.000 3.000
SFP C4A CB C20 120.000 3.000
SFP C4A CB C6C 120.000 3.000
SFP C20 CB C6C 120.000 3.000
SFP CB C20 C19 120.000 3.000
SFP CB C20 C15 120.000 3.000
SFP C19 C20 C15 120.000 3.000
SFP C20 C19 H19 120.000 3.000
SFP C20 C19 C18 120.000 3.000
SFP H19 C19 C18 120.000 3.000
SFP C19 C18 H18 120.000 3.000
SFP C19 C18 C17 120.000 3.000
SFP H18 C18 C17 120.000 3.000
SFP C18 C17 S2 120.000 3.000
SFP C18 C17 C16 120.000 3.000
SFP S2 C17 C16 120.000 3.000
SFP C17 S2 O7 109.500 3.000
SFP C17 S2 O6 109.500 3.000
SFP C17 S2 O5 109.500 3.000
SFP O7 S2 O6 109.500 3.000
SFP O7 S2 O5 109.500 3.000
SFP O6 S2 O5 109.500 3.000
SFP S2 O7 HO7 120.000 3.000
SFP S2 O6 HO6 120.000 3.000
SFP C17 C16 H16 120.000 3.000
SFP C17 C16 C15 120.000 3.000
SFP H16 C16 C15 120.000 3.000
SFP C20 C15 H17 120.000 3.000
SFP C20 C15 C16 120.000 3.000
SFP H17 C15 C16 120.000 3.000
SFP CB C6C N6B 126.000 3.000
SFP CB C6C C5 126.000 3.000
SFP N6B C6C C5 108.000 3.000
SFP C6C N6B H6B 126.000 3.000
SFP C6C N6B C6A 108.000 3.000
SFP H6B N6B C6A 126.000 3.000
SFP N6B C6A C6 108.000 3.000
SFP N6B C6A CC 126.000 3.000
SFP C6 C6A CC 126.000 3.000
SFP C6A C6 H6 126.000 3.000
SFP C6A C6 C5 108.000 3.000
SFP H6 C6 C5 126.000 3.000
SFP C6 C5 H5 126.000 3.000
SFP C6 C5 C6C 108.000 3.000
SFP H5 C5 C6C 126.000 3.000
SFP C6A CC C12 120.000 3.000
SFP C6A CC C8C 120.000 3.000
SFP C12 CC C8C 120.000 3.000
SFP CC C12 C11 120.000 3.000
SFP CC C12 C13 120.000 3.000
SFP C11 C12 C13 120.000 3.000
SFP C12 C11 H15 120.000 3.000
SFP C12 C11 C10 120.000 3.000
SFP H15 C11 C10 120.000 3.000
SFP C11 C10 H12 120.000 3.000
SFP C11 C10 C9 120.000 3.000
SFP H12 C10 C9 120.000 3.000
SFP C12 C13 H9 120.000 3.000
SFP C12 C13 C14 120.000 3.000
SFP H9 C13 C14 120.000 3.000
SFP C13 C14 H14 120.000 3.000
SFP C13 C14 C9 120.000 3.000
SFP H14 C14 C9 120.000 3.000
SFP C14 C9 S1 120.000 3.000
SFP C14 C9 C10 120.000 3.000
SFP S1 C9 C10 120.000 3.000
SFP C9 S1 O4 109.500 3.000
SFP C9 S1 O3 109.500 3.000
SFP C9 S1 O2 109.500 3.000
SFP O4 S1 O3 109.500 3.000
SFP O4 S1 O2 109.500 3.000
SFP O3 S1 O2 109.500 3.000
SFP S1 O4 HO4 120.000 3.000
SFP S1 O3 HO3 120.000 3.000
SFP CC C8C N8B 126.000 3.000
SFP CC C8C C7 126.000 3.000
SFP N8B C8C C7 108.000 3.000
SFP C8C N8B C8A 108.000 3.000
SFP N8B C8A C8 108.000 3.000
SFP N8B C8A CD 126.000 3.000
SFP C8 C8A CD 126.000 3.000
SFP C8A C8 H8 126.000 3.000
SFP C8A C8 C7 108.000 3.000
SFP H8 C8 C7 126.000 3.000
SFP C8 C7 H7 126.000 3.000
SFP C8 C7 C8C 108.000 3.000
SFP H7 C7 C8C 126.000 3.000
SFP C8A CD C2C 120.000 3.000
SFP C8A CD C24 120.000 3.000
SFP C2C CD C24 120.000 3.000
SFP CD C2C N2B 126.000 3.000
SFP CD C2C C1 126.000 3.000
SFP N2B C2C C1 108.000 3.000
SFP C2C N2B H2B 126.000 3.000
SFP C2C N2B C2A 108.000 3.000
SFP H2B N2B C2A 126.000 3.000
SFP C2C C1 H1 126.000 3.000
SFP C2C C1 C2 108.000 3.000
SFP H1 C1 C2 126.000 3.000
SFP CD C24 C23 120.000 3.000
SFP CD C24 C25 120.000 3.000
SFP C23 C24 C25 120.000 3.000
SFP C24 C23 H23 120.000 3.000
SFP C24 C23 C22 120.000 3.000
SFP H23 C23 C22 120.000 3.000
SFP C23 C22 H22 120.000 3.000
SFP C23 C22 C21 120.000 3.000
SFP H22 C22 C21 120.000 3.000
SFP C24 C25 H25 120.000 3.000
SFP C24 C25 C26 120.000 3.000
SFP H25 C25 C26 120.000 3.000
SFP C25 C26 H26 120.000 3.000
SFP C25 C26 C21 120.000 3.000
SFP H26 C26 C21 120.000 3.000
SFP C26 C21 S3 120.000 3.000
SFP C26 C21 C22 120.000 3.000
SFP S3 C21 C22 120.000 3.000
SFP C21 S3 O8 109.500 3.000
SFP C21 S3 O10 109.500 3.000
SFP C21 S3 O9 109.500 3.000
SFP O8 S3 O10 109.500 3.000
SFP O8 S3 O9 109.500 3.000
SFP O10 S3 O9 109.500 3.000
SFP S3 O10 H10 120.000 3.000
SFP S3 O9 HO9 120.000 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
SFP var_1 O12 S4 O11 H11 169.941 20.000 1
SFP var_2 O12 S4 O13 H13 -169.917 20.000 1
SFP var_3 O12 S4 C31 C30 90.066 20.000 1
SFP CONST_1 S4 C31 C32 C27 180.000 0.000 0
SFP CONST_2 C31 C32 C27 C28 0.000 0.000 0
SFP CONST_3 C32 C27 C28 C29 0.000 0.000 0
SFP CONST_4 S4 C31 C30 C29 180.000 0.000 0
SFP CONST_5 C31 C30 C29 C28 0.000 0.000 0
SFP CONST_6 C30 C29 C28 CA 180.000 0.000 0
SFP var_4 C29 C28 CA C4C 91.366 20.000 1
SFP var_5 C28 CA C2A C2 -50.916 20.000 1
SFP CONST_7 CA C2A N2B C2C 180.000 0.000 0
SFP CONST_8 CA C2A C2 C1 180.000 0.000 0
SFP CONST_9 C28 CA C4C N4B 176.866 0.000 0
SFP CONST_10 CA C4C C3 C4 180.000 0.000 0
SFP CONST_11 CA C4C N4B C4A 180.000 0.000 0
SFP CONST_12 C4C N4B C4A CB 180.000 0.000 0
SFP CONST_13 N4B C4A C4 C3 0.000 0.000 0
SFP CONST_14 C4A C4 C3 C4C 0.000 0.000 0
SFP var_6 N4B C4A CB C6C 23.954 20.000 1
SFP var_7 C4A CB C20 C15 -90.888 20.000 1
SFP CONST_15 CB C20 C19 C18 180.000 0.000 0
SFP CONST_16 C20 C19 C18 C17 0.000 0.000 0
SFP CONST_17 C19 C18 C17 C16 0.000 0.000 0
SFP var_8 C18 C17 S2 O5 90.045 20.000 1
SFP var_9 C17 S2 O7 HO7 67.968 20.000 1
SFP var_10 C17 S2 O6 HO6 -67.900 20.000 1
SFP CONST_18 C18 C17 C16 C15 0.000 0.000 0
SFP CONST_19 CB C20 C15 C16 180.000 0.000 0
SFP CONST_20 C20 C15 C16 C17 0.000 0.000 0
SFP CONST_21 C4A CB C6C N6B 2.026 0.000 0
SFP CONST_22 CB C6C C5 C6 180.000 0.000 0
SFP CONST_23 CB C6C N6B C6A 180.000 0.000 0
SFP CONST_24 C6C N6B C6A CC 180.000 0.000 0
SFP CONST_25 N6B C6A C6 C5 0.000 0.000 0
SFP CONST_26 C6A C6 C5 C6C 0.000 0.000 0
SFP CONST_27 N6B C6A CC C8C -2.066 0.000 0
SFP var_11 C6A CC C12 C13 -90.051 20.000 1
SFP CONST_28 CC C12 C11 C10 180.000 0.000 0
SFP CONST_29 C12 C11 C10 C9 0.000 0.000 0
SFP CONST_30 CC C12 C13 C14 180.000 0.000 0
SFP CONST_31 C12 C13 C14 C9 0.000 0.000 0
SFP CONST_32 C13 C14 C9 S1 180.000 0.000 0
SFP CONST_33 C14 C9 C10 C11 0.000 0.000 0
SFP var_12 C14 C9 S1 O2 90.060 20.000 1
SFP var_13 C9 S1 O4 HO4 67.994 20.000 1
SFP var_14 C9 S1 O3 HO3 -67.901 20.000 1
SFP var_15 C6A CC C8C N8B -23.721 20.000 1
SFP CONST_34 CC C8C C7 C8 180.000 0.000 0
SFP CONST_35 CC C8C N8B C8A 180.000 0.000 0
SFP CONST_36 C8C N8B C8A CD 180.000 0.000 0
SFP CONST_37 N8B C8A C8 C7 0.000 0.000 0
SFP CONST_38 C8A C8 C7 C8C 0.000 0.000 0
SFP CONST_39 N8B C8A CD C24 -176.851 0.000 0
SFP var_16 C8A CD C2C C1 -127.723 20.000 1
SFP CONST_40 CD C2C N2B C2A 180.000 0.000 0
SFP CONST_41 CD C2C C1 C2 180.000 0.000 0
SFP CONST_42 C2C C1 C2 C2A 0.000 0.000 0
SFP var_17 C8A CD C24 C25 88.498 20.000 1
SFP CONST_43 CD C24 C23 C22 180.000 0.000 0
SFP CONST_44 C24 C23 C22 C21 0.000 0.000 0
SFP CONST_45 CD C24 C25 C26 180.000 0.000 0
SFP CONST_46 C24 C25 C26 C21 0.000 0.000 0
SFP CONST_47 C25 C26 C21 S3 180.000 0.000 0
SFP CONST_48 C26 C21 C22 C23 0.000 0.000 0
SFP var_18 C26 C21 S3 O9 -33.097 20.000 1
SFP var_19 C21 S3 O10 H10 68.015 20.000 1
SFP var_20 C21 S3 O9 HO9 -67.845 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
SFP chir_01 S1 C9 O2 O3 positiv
SFP chir_02 S2 C17 O5 O6 positiv
SFP chir_03 S3 C21 O8 O9 positiv
SFP chir_04 S4 C31 O11 O12 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
SFP plan-1 C1 0.020
SFP plan-1 C2 0.020
SFP plan-1 C2C 0.020
SFP plan-1 H1 0.020
SFP plan-1 C2A 0.020
SFP plan-1 N2B 0.020
SFP plan-1 H2 0.020
SFP plan-1 CA 0.020
SFP plan-1 H2B 0.020
SFP plan-1 CD 0.020
SFP plan-2 CA 0.020
SFP plan-2 C2A 0.020
SFP plan-2 C4C 0.020
SFP plan-2 C28 0.020
SFP plan-2 C3 0.020
SFP plan-2 N4B 0.020
SFP plan-2 C4 0.020
SFP plan-2 C4A 0.020
SFP plan-2 H3 0.020
SFP plan-2 H4 0.020
SFP plan-2 CB 0.020
SFP plan-3 CB 0.020
SFP plan-3 C4A 0.020
SFP plan-3 C6C 0.020
SFP plan-3 C20 0.020
SFP plan-3 C5 0.020
SFP plan-3 N6B 0.020
SFP plan-3 C6 0.020
SFP plan-3 C6A 0.020
SFP plan-3 H5 0.020
SFP plan-3 H6 0.020
SFP plan-3 CC 0.020
SFP plan-3 H6B 0.020
SFP plan-3 C8C 0.020
SFP plan-3 C12 0.020
SFP plan-4 C8C 0.020
SFP plan-4 CC 0.020
SFP plan-4 C7 0.020
SFP plan-4 N8B 0.020
SFP plan-4 C8 0.020
SFP plan-4 C8A 0.020
SFP plan-4 H7 0.020
SFP plan-4 H8 0.020
SFP plan-4 CD 0.020
SFP plan-4 C2C 0.020
SFP plan-4 C24 0.020
SFP plan-5 C9 0.020
SFP plan-5 C10 0.020
SFP plan-5 C14 0.020
SFP plan-5 S1 0.020
SFP plan-5 C11 0.020
SFP plan-5 C12 0.020
SFP plan-5 C13 0.020
SFP plan-5 H12 0.020
SFP plan-5 H15 0.020
SFP plan-5 CC 0.020
SFP plan-5 H9 0.020
SFP plan-5 H14 0.020
SFP plan-6 C15 0.020
SFP plan-6 C16 0.020
SFP plan-6 C20 0.020
SFP plan-6 H17 0.020
SFP plan-6 C17 0.020
SFP plan-6 C18 0.020
SFP plan-6 C19 0.020
SFP plan-6 H16 0.020
SFP plan-6 S2 0.020
SFP plan-6 H18 0.020
SFP plan-6 H19 0.020
SFP plan-6 CB 0.020
SFP plan-7 C21 0.020
SFP plan-7 C22 0.020
SFP plan-7 C26 0.020
SFP plan-7 S3 0.020
SFP plan-7 C23 0.020
SFP plan-7 C24 0.020
SFP plan-7 C25 0.020
SFP plan-7 H22 0.020
SFP plan-7 H23 0.020
SFP plan-7 CD 0.020
SFP plan-7 H25 0.020
SFP plan-7 H26 0.020
SFP plan-8 C27 0.020
SFP plan-8 C28 0.020
SFP plan-8 C32 0.020
SFP plan-8 H27 0.020
SFP plan-8 C29 0.020
SFP plan-8 C30 0.020
SFP plan-8 C31 0.020
SFP plan-8 CA 0.020
SFP plan-8 H29 0.020
SFP plan-8 H30 0.020
SFP plan-8 S4 0.020
SFP plan-8 H32 0.020
# ------------------------------------------------------
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