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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
SM8 SM8 'SIMOCYCLINONE D8 ' non-polymer 108 66 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SM8
#
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
SM8 O1C O O 0.000 0.000 0.000 0.000
SM8 C1M C C 0.000 -0.463 0.736 0.846
SM8 C1L C C1 0.000 0.047 2.100 1.020
SM8 H1L H H 0.000 0.716 2.519 0.287
SM8 C1I C C 0.000 -0.310 2.821 2.075
SM8 C1K C CH3 0.000 0.254 4.212 2.214
SM8 H1K3 H H 0.000 0.437 4.618 1.253
SM8 H1K2 H H 0.000 -0.439 4.826 2.729
SM8 H1K1 H H 0.000 1.162 4.173 2.759
SM8 C1J C CH2 0.000 -1.244 2.323 3.136
SM8 H1J1 H H 0.000 -2.241 2.717 2.930
SM8 H1J2 H H 0.000 -0.898 2.697 4.102
SM8 C1H C CT 0.000 -1.294 0.795 3.166
SM8 C1G C CH2 0.000 -2.457 0.360 4.070
SM8 H1G1 H H 0.000 -2.184 0.490 5.119
SM8 H1G2 H H 0.000 -2.702 -0.688 3.886
SM8 C1F C CH1 0.000 -3.669 1.232 3.746
SM8 H1F H H 0.000 -3.457 2.271 4.036
SM8 O4E O OH1 0.000 -4.801 0.759 4.480
SM8 H4E H H 0.000 -4.606 0.790 5.427
SM8 C1E C CT 0.000 -3.982 1.181 2.255
SM8 C1D C CH1 0.000 -5.442 0.914 1.879
SM8 HA H H 0.000 -5.789 1.697 1.190
SM8 O1B O OH1 0.000 -6.247 0.936 3.060
SM8 H1B H H 0.000 -6.251 1.829 3.430
SM8 O1D O OH1 0.000 -0.061 0.270 3.661
SM8 H1D H H 0.000 0.093 0.602 4.556
SM8 C1N C CT 0.000 -1.570 0.255 1.756
SM8 O1F O OH1 0.000 -1.590 -1.172 1.797
SM8 HB H H 0.000 -0.738 -1.496 2.121
SM8 C1O C CT 0.000 -2.908 0.764 1.247
SM8 O1H O O2 0.000 -3.275 2.123 1.428
SM8 C1P C C 0.000 -3.454 0.037 0.026
SM8 O1G O O 0.000 -2.978 0.175 -1.081
SM8 C1Q C CR6 0.000 -4.608 -0.851 0.289
SM8 C1R C CR16 0.000 -4.732 -2.083 -0.349
SM8 H1R H H 0.000 -3.986 -2.403 -1.066
SM8 C1S C CR16 0.000 -5.811 -2.894 -0.060
SM8 H1S H H 0.000 -5.915 -3.852 -0.555
SM8 C1C C CR6 0.000 -5.573 -0.430 1.211
SM8 C1B C CR6 0.000 -6.646 -1.257 1.496
SM8 O1A O OH1 0.000 -7.585 -0.866 2.397
SM8 H1A H H 0.000 -7.327 -1.165 3.280
SM8 C1A C CR6 0.000 -6.761 -2.486 0.860
SM8 C2A C CH1 0.000 -7.931 -3.382 1.174
SM8 H2A H H 0.000 -8.197 -3.277 2.236
SM8 O2A O O2 0.000 -7.578 -4.741 0.904
SM8 C2E C CH1 0.000 -8.614 -5.682 1.196
SM8 H2E H H 0.000 -8.890 -5.606 2.257
SM8 C2F C CH3 0.000 -8.117 -7.097 0.896
SM8 H2F3 H H 0.000 -7.271 -7.310 1.497
SM8 H2F2 H H 0.000 -8.885 -7.795 1.110
SM8 H2F1 H H 0.000 -7.850 -7.170 -0.126
SM8 C2D C CH1 0.000 -9.837 -5.376 0.327
SM8 H2D H H 0.000 -9.549 -5.467 -0.730
SM8 O2B O O2 -0.500 -10.915 -6.371 0.616
SM8 C2G C C 0.000 -10.970 -7.442 -0.029
SM8 O2C O O -0.500 -10.122 -7.682 -0.916
SM8 C2H C CH3 0.000 -12.058 -8.443 0.265
SM8 H2H3 H H 0.000 -11.704 -9.421 0.062
SM8 H2H2 H H 0.000 -12.337 -8.374 1.285
SM8 H2H1 H H 0.000 -12.900 -8.241 -0.345
SM8 C2B C CH2 0.000 -9.128 -2.983 0.306
SM8 H2B1 H H 0.000 -8.852 -3.046 -0.748
SM8 H2B2 H H 0.000 -9.427 -1.960 0.543
SM8 C2C C CH1 0.000 -10.293 -3.936 0.588
SM8 H2C H H 0.000 -10.571 -3.845 1.647
SM8 O2D O O2 -0.500 -11.454 -3.553 -0.238
SM8 C3A C C 0.000 -12.287 -2.721 0.186
SM8 O3A O O -0.500 -12.137 -2.208 1.318
SM8 C3B C C1 0.000 -13.398 -2.359 -0.613
SM8 H3B H H 0.000 -13.527 -2.800 -1.588
SM8 C3C C C1 0.000 -14.302 -1.456 -0.153
SM8 H3C H H 0.000 -14.173 -1.015 0.821
SM8 C3D C C1 0.000 -15.409 -1.096 -0.948
SM8 H3D H H 0.000 -15.538 -1.537 -1.922
SM8 C3E C C1 0.000 -16.313 -0.191 -0.486
SM8 H3E H H 0.000 -16.184 0.251 0.488
SM8 C3F C C1 0.000 -17.419 0.168 -1.283
SM8 H3F H H 0.000 -17.548 -0.273 -2.256
SM8 C3G C C1 0.000 -18.324 1.074 -0.820
SM8 H3G H H 0.000 -18.196 1.515 0.154
SM8 C3H C C1 0.000 -19.431 1.434 -1.617
SM8 H3H H H 0.000 -19.560 0.993 -2.591
SM8 C3I C C1 0.000 -20.334 2.336 -1.156
SM8 H3I H H 0.000 -20.205 2.778 -0.183
SM8 C3J C C 0.000 -21.481 2.709 -1.982
SM8 O3B O O 0.000 -21.626 2.210 -3.083
SM8 N4 N NH1 0.000 -22.378 3.605 -1.525
SM8 H4 H H 0.000 -22.223 4.069 -0.641
SM8 C4A C CR6 0.000 -23.527 3.896 -2.277
SM8 C4I C CR6 0.000 -23.409 4.417 -3.580
SM8 O4D O O -0.500 -22.269 4.616 -4.056
SM8 O4C O O2 -0.500 -24.414 4.685 -4.275
SM8 C4H C CR66 0.000 -25.743 4.511 -3.867
SM8 C4G C CR6 0.000 -26.840 4.817 -4.660
SM8 CL4 CL CL 0.000 -26.608 5.457 -6.257
SM8 C4B C CR6 0.000 -24.783 3.684 -1.739
SM8 O4A O OH1 0.000 -24.932 3.185 -0.490
SM8 H4A H H 0.000 -24.061 3.041 -0.096
SM8 C4C C CR66 0.000 -25.949 4.000 -2.574
SM8 C4D C CR16 0.000 -27.248 3.793 -2.100
SM8 H4D H H 0.000 -27.407 3.396 -1.105
SM8 C4E C CR16 0.000 -28.317 4.093 -2.896
SM8 HC H H 0.000 -29.323 3.932 -2.529
SM8 C4F C CR6 0.000 -28.121 4.606 -4.175
SM8 O4B O OH1 0.000 -29.194 4.901 -4.955
SM8 H4B H H 0.000 -29.436 4.124 -5.477
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
SM8 O1C n/a C1M START
SM8 C1M O1C C1N .
SM8 C1L C1M C1I .
SM8 H1L C1L . .
SM8 C1I C1L C1J .
SM8 C1K C1I H1K1 .
SM8 H1K3 C1K . .
SM8 H1K2 C1K . .
SM8 H1K1 C1K . .
SM8 C1J C1I C1H .
SM8 H1J1 C1J . .
SM8 H1J2 C1J . .
SM8 C1H C1J O1D .
SM8 C1G C1H C1F .
SM8 H1G1 C1G . .
SM8 H1G2 C1G . .
SM8 C1F C1G C1E .
SM8 H1F C1F . .
SM8 O4E C1F H4E .
SM8 H4E O4E . .
SM8 C1E C1F C1D .
SM8 C1D C1E O1B .
SM8 HA C1D . .
SM8 O1B C1D H1B .
SM8 H1B O1B . .
SM8 O1D C1H H1D .
SM8 H1D O1D . .
SM8 C1N C1M C1O .
SM8 O1F C1N HB .
SM8 HB O1F . .
SM8 C1O C1N C1P .
SM8 O1H C1O . .
SM8 C1P C1O C1Q .
SM8 O1G C1P . .
SM8 C1Q C1P C1C .
SM8 C1R C1Q C1S .
SM8 H1R C1R . .
SM8 C1S C1R H1S .
SM8 H1S C1S . .
SM8 C1C C1Q C1B .
SM8 C1B C1C C1A .
SM8 O1A C1B H1A .
SM8 H1A O1A . .
SM8 C1A C1B C2A .
SM8 C2A C1A C2B .
SM8 H2A C2A . .
SM8 O2A C2A C2E .
SM8 C2E O2A C2D .
SM8 H2E C2E . .
SM8 C2F C2E H2F1 .
SM8 H2F3 C2F . .
SM8 H2F2 C2F . .
SM8 H2F1 C2F . .
SM8 C2D C2E O2B .
SM8 H2D C2D . .
SM8 O2B C2D C2G .
SM8 C2G O2B C2H .
SM8 O2C C2G . .
SM8 C2H C2G H2H1 .
SM8 H2H3 C2H . .
SM8 H2H2 C2H . .
SM8 H2H1 C2H . .
SM8 C2B C2A C2C .
SM8 H2B1 C2B . .
SM8 H2B2 C2B . .
SM8 C2C C2B O2D .
SM8 H2C C2C . .
SM8 O2D C2C C3A .
SM8 C3A O2D C3B .
SM8 O3A C3A . .
SM8 C3B C3A C3C .
SM8 H3B C3B . .
SM8 C3C C3B C3D .
SM8 H3C C3C . .
SM8 C3D C3C C3E .
SM8 H3D C3D . .
SM8 C3E C3D C3F .
SM8 H3E C3E . .
SM8 C3F C3E C3G .
SM8 H3F C3F . .
SM8 C3G C3F C3H .
SM8 H3G C3G . .
SM8 C3H C3G C3I .
SM8 H3H C3H . .
SM8 C3I C3H C3J .
SM8 H3I C3I . .
SM8 C3J C3I N4 .
SM8 O3B C3J . .
SM8 N4 C3J C4A .
SM8 H4 N4 . .
SM8 C4A N4 C4B .
SM8 C4I C4A O4C .
SM8 O4D C4I . .
SM8 O4C C4I C4H .
SM8 C4H O4C C4G .
SM8 C4G C4H CL4 .
SM8 CL4 C4G . .
SM8 C4B C4A C4C .
SM8 O4A C4B H4A .
SM8 H4A O4A . .
SM8 C4C C4B C4D .
SM8 C4D C4C C4E .
SM8 H4D C4D . .
SM8 C4E C4D C4F .
SM8 HC C4E . .
SM8 C4F C4E O4B .
SM8 O4B C4F H4B .
SM8 H4B O4B . END
SM8 C4G C4F . ADD
SM8 C4C C4H . ADD
SM8 C1D C1C . ADD
SM8 C1N C1H . ADD
SM8 C2C C2D . ADD
SM8 C1A C1S . ADD
SM8 C1E O1H . ADD
SM8 C1E C1O . 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
SM8 N4 C3J single 1.330 0.020
SM8 C4A N4 single 1.350 0.020
SM8 C1M O1C double 1.220 0.020
SM8 C1L C1M single 1.475 0.020
SM8 C1N C1M single 1.507 0.020
SM8 C1I C1L double 1.340 0.020
SM8 C1K C1I single 1.500 0.020
SM8 C1J C1I single 1.510 0.020
SM8 C1H C1J single 1.524 0.020
SM8 O1D C1H single 1.432 0.020
SM8 C1G C1H single 1.524 0.020
SM8 C1N C1H single 1.524 0.020
SM8 C1F C1G single 1.524 0.020
SM8 O4E C1F single 1.432 0.020
SM8 C1E C1F single 1.524 0.020
SM8 C1E O1H single 1.426 0.020
SM8 C1D C1E single 1.524 0.020
SM8 C1E C1O single 1.524 0.020
SM8 O1H C1O single 1.426 0.020
SM8 O1B C1D single 1.432 0.020
SM8 C1D C1C single 1.480 0.020
SM8 C1B C1C single 1.487 0.020
SM8 C1C C1Q double 1.487 0.020
SM8 O1A C1B single 1.362 0.020
SM8 C1A C1B double 1.487 0.020
SM8 O1F C1N single 1.432 0.020
SM8 C1O C1N single 1.524 0.020
SM8 C1P C1O single 1.507 0.020
SM8 O1G C1P double 1.220 0.020
SM8 C1Q C1P single 1.500 0.020
SM8 C1R C1Q single 1.390 0.020
SM8 C1S C1R double 1.390 0.020
SM8 C1A C1S single 1.390 0.020
SM8 C2A C1A single 1.480 0.020
SM8 C2B C2A single 1.524 0.020
SM8 O2A C2A single 1.426 0.020
SM8 C2C C2B single 1.524 0.020
SM8 C2E O2A single 1.426 0.020
SM8 C2F C2E single 1.524 0.020
SM8 C2D C2E single 1.524 0.020
SM8 O2B C2D single 1.426 0.020
SM8 C2C C2D single 1.524 0.020
SM8 C2G O2B deloc 1.454 0.020
SM8 C2H C2G single 1.500 0.020
SM8 O2C C2G deloc 1.220 0.020
SM8 O2D C2C single 1.426 0.020
SM8 C3A O2D deloc 1.454 0.020
SM8 O3A C3A deloc 1.220 0.020
SM8 C3B C3A single 1.475 0.020
SM8 C3C C3B double 1.330 0.020
SM8 C3D C3C single 1.460 0.020
SM8 C3E C3D double 1.330 0.020
SM8 C3F C3E single 1.460 0.020
SM8 C3G C3F double 1.330 0.020
SM8 C3H C3G single 1.460 0.020
SM8 C3I C3H double 1.330 0.020
SM8 C3J C3I single 1.475 0.020
SM8 O3B C3J double 1.220 0.020
SM8 C4I C4A single 1.487 0.020
SM8 C4B C4A double 1.487 0.020
SM8 O4D C4I deloc 1.250 0.020
SM8 O4C C4I deloc 1.370 0.020
SM8 C4H O4C single 1.370 0.020
SM8 C4G C4H single 1.490 0.020
SM8 C4C C4H double 1.490 0.020
SM8 CL4 C4G single 1.795 0.020
SM8 C4G C4F double 1.487 0.020
SM8 O4A C4B single 1.362 0.020
SM8 C4C C4B single 1.490 0.020
SM8 C4D C4C single 1.390 0.020
SM8 C4E C4D double 1.390 0.020
SM8 C4F C4E single 1.390 0.020
SM8 O4B C4F single 1.362 0.020
SM8 H4 N4 single 1.010 0.020
SM8 H1L C1L single 1.077 0.020
SM8 H1K1 C1K single 1.059 0.020
SM8 H1K2 C1K single 1.059 0.020
SM8 H1K3 C1K single 1.059 0.020
SM8 H1J1 C1J single 1.092 0.020
SM8 H1J2 C1J single 1.092 0.020
SM8 H1D O1D single 0.967 0.020
SM8 H1G1 C1G single 1.092 0.020
SM8 H1G2 C1G single 1.092 0.020
SM8 H1F C1F single 1.099 0.020
SM8 H4E O4E single 0.967 0.020
SM8 HA C1D single 1.099 0.020
SM8 H1B O1B single 0.967 0.020
SM8 H1A O1A single 0.967 0.020
SM8 HB O1F single 0.967 0.020
SM8 H1R C1R single 1.083 0.020
SM8 H1S C1S single 1.083 0.020
SM8 H2A C2A single 1.099 0.020
SM8 H2B1 C2B single 1.092 0.020
SM8 H2B2 C2B single 1.092 0.020
SM8 H2C C2C single 1.099 0.020
SM8 H2E C2E single 1.099 0.020
SM8 H2F1 C2F single 1.059 0.020
SM8 H2F2 C2F single 1.059 0.020
SM8 H2F3 C2F single 1.059 0.020
SM8 H2D C2D single 1.099 0.020
SM8 H2H1 C2H single 1.059 0.020
SM8 H2H2 C2H single 1.059 0.020
SM8 H2H3 C2H single 1.059 0.020
SM8 H3I C3I single 1.077 0.020
SM8 H4A O4A single 0.967 0.020
SM8 H4D C4D single 1.083 0.020
SM8 HC C4E single 1.083 0.020
SM8 H4B O4B single 0.967 0.020
SM8 H3B C3B single 1.077 0.020
SM8 H3C C3C single 1.077 0.020
SM8 H3D C3D single 1.077 0.020
SM8 H3E C3E single 1.077 0.020
SM8 H3F C3F single 1.077 0.020
SM8 H3G C3G single 1.077 0.020
SM8 H3H C3H single 1.077 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
SM8 O1C C1M C1L 120.500 3.000
SM8 O1C C1M C1N 120.500 3.000
SM8 C1L C1M C1N 120.000 3.000
SM8 C1M C1L H1L 120.000 3.000
SM8 C1M C1L C1I 120.000 3.000
SM8 H1L C1L C1I 120.000 3.000
SM8 C1L C1I C1K 120.000 3.000
SM8 C1L C1I C1J 120.000 3.000
SM8 C1K C1I C1J 120.000 3.000
SM8 C1I C1K H1K3 109.470 3.000
SM8 C1I C1K H1K2 109.470 3.000
SM8 C1I C1K H1K1 109.470 3.000
SM8 H1K3 C1K H1K2 109.470 3.000
SM8 H1K3 C1K H1K1 109.470 3.000
SM8 H1K2 C1K H1K1 109.470 3.000
SM8 C1I C1J H1J1 109.470 3.000
SM8 C1I C1J H1J2 109.470 3.000
SM8 C1I C1J C1H 109.470 3.000
SM8 H1J1 C1J H1J2 107.900 3.000
SM8 H1J1 C1J C1H 109.470 3.000
SM8 H1J2 C1J C1H 109.470 3.000
SM8 C1J C1H C1G 111.000 3.000
SM8 C1J C1H O1D 109.470 3.000
SM8 C1J C1H C1N 111.000 3.000
SM8 C1G C1H O1D 109.470 3.000
SM8 C1G C1H C1N 111.000 3.000
SM8 O1D C1H C1N 109.470 3.000
SM8 C1H C1G H1G1 109.470 3.000
SM8 C1H C1G H1G2 109.470 3.000
SM8 C1H C1G C1F 111.000 3.000
SM8 H1G1 C1G H1G2 107.900 3.000
SM8 H1G1 C1G C1F 109.470 3.000
SM8 H1G2 C1G C1F 109.470 3.000
SM8 C1G C1F H1F 108.340 3.000
SM8 C1G C1F O4E 109.470 3.000
SM8 C1G C1F C1E 111.000 3.000
SM8 H1F C1F O4E 109.470 3.000
SM8 H1F C1F C1E 108.340 3.000
SM8 O4E C1F C1E 109.470 3.000
SM8 C1F O4E H4E 109.470 3.000
SM8 C1F C1E C1D 111.000 3.000
SM8 C1F C1E O1H 109.470 3.000
SM8 C1F C1E C1O 111.000 3.000
SM8 O1H C1E C1O 57.699 3.000
SM8 C1D C1E O1H 109.470 3.000
SM8 C1D C1E C1O 111.000 3.000
SM8 C1E C1D HA 108.340 3.000
SM8 C1E C1D O1B 109.470 3.000
SM8 C1E C1D C1C 109.470 3.000
SM8 HA C1D O1B 109.470 3.000
SM8 HA C1D C1C 109.470 3.000
SM8 O1B C1D C1C 109.470 3.000
SM8 C1D O1B H1B 109.470 3.000
SM8 C1H O1D H1D 109.470 3.000
SM8 C1M C1N O1F 109.470 3.000
SM8 C1M C1N C1O 111.000 3.000
SM8 C1M C1N C1H 111.000 3.000
SM8 O1F C1N C1O 109.470 3.000
SM8 O1F C1N C1H 109.470 3.000
SM8 C1O C1N C1H 111.000 3.000
SM8 C1N O1F HB 109.470 3.000
SM8 C1N C1O O1H 109.470 3.000
SM8 C1N C1O C1P 111.000 3.000
SM8 C1N C1O C1E 111.000 3.000
SM8 O1H C1O C1P 109.470 3.000
SM8 O1H C1O C1E 57.699 3.000
SM8 C1P C1O C1E 111.000 3.000
SM8 C1O O1H C1E 64.601 3.000
SM8 C1O C1P O1G 120.500 3.000
SM8 C1O C1P C1Q 120.000 3.000
SM8 O1G C1P C1Q 120.500 3.000
SM8 C1P C1Q C1R 120.000 3.000
SM8 C1P C1Q C1C 120.000 3.000
SM8 C1R C1Q C1C 120.000 3.000
SM8 C1Q C1R H1R 120.000 3.000
SM8 C1Q C1R C1S 120.000 3.000
SM8 H1R C1R C1S 120.000 3.000
SM8 C1R C1S H1S 120.000 3.000
SM8 C1R C1S C1A 120.000 3.000
SM8 H1S C1S C1A 120.000 3.000
SM8 C1Q C1C C1B 120.000 3.000
SM8 C1Q C1C C1D 120.000 3.000
SM8 C1B C1C C1D 120.000 3.000
SM8 C1C C1B O1A 120.000 3.000
SM8 C1C C1B C1A 120.000 3.000
SM8 O1A C1B C1A 120.000 3.000
SM8 C1B O1A H1A 109.470 3.000
SM8 C1B C1A C2A 120.000 3.000
SM8 C1B C1A C1S 120.000 3.000
SM8 C2A C1A C1S 120.000 3.000
SM8 C1A C2A H2A 109.470 3.000
SM8 C1A C2A O2A 109.470 3.000
SM8 C1A C2A C2B 109.470 3.000
SM8 H2A C2A O2A 109.470 3.000
SM8 H2A C2A C2B 108.340 3.000
SM8 O2A C2A C2B 109.470 3.000
SM8 C2A O2A C2E 111.800 3.000
SM8 O2A C2E H2E 109.470 3.000
SM8 O2A C2E C2F 109.470 3.000
SM8 O2A C2E C2D 109.470 3.000
SM8 H2E C2E C2F 108.340 3.000
SM8 H2E C2E C2D 108.340 3.000
SM8 C2F C2E C2D 111.000 3.000
SM8 C2E C2F H2F3 109.470 3.000
SM8 C2E C2F H2F2 109.470 3.000
SM8 C2E C2F H2F1 109.470 3.000
SM8 H2F3 C2F H2F2 109.470 3.000
SM8 H2F3 C2F H2F1 109.470 3.000
SM8 H2F2 C2F H2F1 109.470 3.000
SM8 C2E C2D H2D 108.340 3.000
SM8 C2E C2D O2B 109.470 3.000
SM8 C2E C2D C2C 111.000 3.000
SM8 H2D C2D O2B 109.470 3.000
SM8 H2D C2D C2C 108.340 3.000
SM8 O2B C2D C2C 109.470 3.000
SM8 C2D O2B C2G 111.800 3.000
SM8 O2B C2G O2C 119.000 3.000
SM8 O2B C2G C2H 120.000 3.000
SM8 O2C C2G C2H 123.000 3.000
SM8 C2G C2H H2H3 109.470 3.000
SM8 C2G C2H H2H2 109.470 3.000
SM8 C2G C2H H2H1 109.470 3.000
SM8 H2H3 C2H H2H2 109.470 3.000
SM8 H2H3 C2H H2H1 109.470 3.000
SM8 H2H2 C2H H2H1 109.470 3.000
SM8 C2A C2B H2B1 109.470 3.000
SM8 C2A C2B H2B2 109.470 3.000
SM8 C2A C2B C2C 111.000 3.000
SM8 H2B1 C2B H2B2 107.900 3.000
SM8 H2B1 C2B C2C 109.470 3.000
SM8 H2B2 C2B C2C 109.470 3.000
SM8 C2B C2C H2C 108.340 3.000
SM8 C2B C2C O2D 109.470 3.000
SM8 C2B C2C C2D 111.000 3.000
SM8 H2C C2C O2D 109.470 3.000
SM8 H2C C2C C2D 108.340 3.000
SM8 O2D C2C C2D 109.470 3.000
SM8 C2C O2D C3A 111.800 3.000
SM8 O2D C3A O3A 119.000 3.000
SM8 O2D C3A C3B 120.000 3.000
SM8 O3A C3A C3B 120.500 3.000
SM8 C3A C3B H3B 120.000 3.000
SM8 C3A C3B C3C 120.000 3.000
SM8 H3B C3B C3C 120.000 3.000
SM8 C3B C3C H3C 120.000 3.000
SM8 C3B C3C C3D 120.000 3.000
SM8 H3C C3C C3D 120.000 3.000
SM8 C3C C3D H3D 120.000 3.000
SM8 C3C C3D C3E 120.000 3.000
SM8 H3D C3D C3E 120.000 3.000
SM8 C3D C3E H3E 120.000 3.000
SM8 C3D C3E C3F 120.000 3.000
SM8 H3E C3E C3F 120.000 3.000
SM8 C3E C3F H3F 120.000 3.000
SM8 C3E C3F C3G 120.000 3.000
SM8 H3F C3F C3G 120.000 3.000
SM8 C3F C3G H3G 120.000 3.000
SM8 C3F C3G C3H 120.000 3.000
SM8 H3G C3G C3H 120.000 3.000
SM8 C3G C3H H3H 120.000 3.000
SM8 C3G C3H C3I 120.000 3.000
SM8 H3H C3H C3I 120.000 3.000
SM8 C3H C3I H3I 120.000 3.000
SM8 C3H C3I C3J 120.000 3.000
SM8 H3I C3I C3J 120.000 3.000
SM8 C3I C3J O3B 120.500 3.000
SM8 C3I C3J N4 120.000 3.000
SM8 O3B C3J N4 123.000 3.000
SM8 C3J N4 H4 120.000 3.000
SM8 C3J N4 C4A 120.000 3.000
SM8 H4 N4 C4A 120.000 3.000
SM8 N4 C4A C4I 120.000 3.000
SM8 N4 C4A C4B 120.000 3.000
SM8 C4I C4A C4B 120.000 3.000
SM8 C4A C4I O4D 120.000 3.000
SM8 C4A C4I O4C 120.000 3.000
SM8 O4D C4I O4C 120.000 3.000
SM8 C4I O4C C4H 120.000 3.000
SM8 O4C C4H C4G 120.000 3.000
SM8 O4C C4H C4C 120.000 3.000
SM8 C4G C4H C4C 120.000 3.000
SM8 C4H C4G CL4 120.000 3.000
SM8 C4H C4G C4F 120.000 3.000
SM8 CL4 C4G C4F 120.000 3.000
SM8 C4A C4B O4A 120.000 3.000
SM8 C4A C4B C4C 120.000 3.000
SM8 O4A C4B C4C 120.000 3.000
SM8 C4B O4A H4A 109.470 3.000
SM8 C4B C4C C4D 120.000 3.000
SM8 C4B C4C C4H 120.000 3.000
SM8 C4D C4C C4H 120.000 3.000
SM8 C4C C4D H4D 120.000 3.000
SM8 C4C C4D C4E 120.000 3.000
SM8 H4D C4D C4E 120.000 3.000
SM8 C4D C4E HC 120.000 3.000
SM8 C4D C4E C4F 120.000 3.000
SM8 HC C4E C4F 120.000 3.000
SM8 C4E C4F O4B 120.000 3.000
SM8 C4E C4F C4G 120.000 3.000
SM8 O4B C4F C4G 120.000 3.000
SM8 C4F O4B H4B 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
SM8 var_1 O1C C1M C1L C1I 180.000 20.000 1
SM8 var_2 C1M C1L C1I C1J 0.000 20.000 1
SM8 var_3 C1L C1I C1K H1K1 -89.950 20.000 1
SM8 var_4 C1L C1I C1J C1H 30.000 20.000 3
SM8 var_5 C1I C1J C1H O1D 60.000 20.000 1
SM8 var_6 C1J C1H C1G C1F 30.000 20.000 1
SM8 var_7 C1H C1G C1F C1E 60.000 20.000 3
SM8 var_8 C1G C1F O4E H4E 58.958 20.000 1
SM8 var_9 C1G C1F C1E C1D 120.000 20.000 1
SM8 var_10 C1F C1E O1H C1O 111.006 20.000 1
SM8 var_11 C1F C1E C1O C1N 0.000 20.000 1
SM8 var_12 C1F C1E C1D O1B 0.000 20.000 1
SM8 var_13 C1E C1D C1C C1Q -30.000 20.000 1
SM8 var_14 C1E C1D O1B H1B 66.050 20.000 1
SM8 var_15 C1J C1H O1D H1D 59.846 20.000 1
SM8 var_16 O1C C1M C1N C1O -90.000 20.000 1
SM8 var_17 C1M C1N C1H C1J 60.000 20.000 1
SM8 var_18 C1M C1N O1F HB 59.341 20.000 1
SM8 var_19 C1M C1N C1O C1P 90.000 20.000 1
SM8 var_20 C1N C1O O1H C1E -107.654 20.000 1
SM8 var_21 C1N C1O C1P C1Q 120.000 20.000 1
SM8 var_22 C1O C1P C1Q C1C 30.000 20.000 1
SM8 CONST_1 C1P C1Q C1R C1S 180.000 0.000 0
SM8 CONST_2 C1Q C1R C1S C1A 0.000 0.000 0
SM8 CONST_3 C1P C1Q C1C C1B 180.000 0.000 0
SM8 CONST_4 C1Q C1C C1B C1A 0.000 0.000 0
SM8 var_23 C1C C1B O1A H1A -89.991 20.000 1
SM8 CONST_5 C1C C1B C1A C2A 180.000 0.000 0
SM8 CONST_6 C1B C1A C1S C1R 0.000 0.000 0
SM8 var_24 C1B C1A C2A C2B 84.980 20.000 1
SM8 var_25 C1A C2A O2A C2E 180.000 20.000 1
SM8 var_26 C2A O2A C2E C2D 60.000 20.000 1
SM8 var_27 O2A C2E C2F H2F1 -59.872 20.000 3
SM8 var_28 O2A C2E C2D O2B 180.000 20.000 3
SM8 var_29 C2E C2D O2B C2G -89.279 20.000 1
SM8 var_30 C2D O2B C2G C2H 179.981 20.000 1
SM8 var_31 O2B C2G C2H H2H1 90.069 20.000 1
SM8 var_32 C1A C2A C2B C2C 180.000 20.000 3
SM8 var_33 C2A C2B C2C O2D 180.000 20.000 3
SM8 var_34 C2B C2C C2D C2E 60.000 20.000 3
SM8 var_35 C2B C2C O2D C3A -88.989 20.000 1
SM8 var_36 C2C O2D C3A C3B 179.974 20.000 1
SM8 var_37 O2D C3A C3B C3C 179.990 20.000 1
SM8 CONST_7 C3A C3B C3C C3D -179.971 0.000 0
SM8 var_38 C3B C3C C3D C3E -179.979 20.000 1
SM8 CONST_8 C3C C3D C3E C3F -179.996 0.000 0
SM8 var_39 C3D C3E C3F C3G 179.987 20.000 1
SM8 CONST_9 C3E C3F C3G C3H 179.974 0.000 0
SM8 var_40 C3F C3G C3H C3I -179.994 20.000 1
SM8 CONST_10 C3G C3H C3I C3J -179.967 0.000 0
SM8 var_41 C3H C3I C3J N4 179.995 20.000 1
SM8 CONST_11 C3I C3J N4 C4A 180.000 0.000 0
SM8 var_42 C3J N4 C4A C4B 120.753 20.000 1
SM8 CONST_12 N4 C4A C4I O4C 180.000 0.000 0
SM8 CONST_13 C4A C4I O4C C4H 0.000 0.000 0
SM8 CONST_14 C4I O4C C4H C4G 180.000 0.000 0
SM8 CONST_15 O4C C4H C4G CL4 0.000 0.000 0
SM8 CONST_16 C4H C4G C4F C4E 0.000 0.000 0
SM8 CONST_17 N4 C4A C4B C4C 180.000 0.000 0
SM8 var_43 C4A C4B O4A H4A 0.897 20.000 1
SM8 CONST_18 C4A C4B C4C C4D 180.000 0.000 0
SM8 CONST_19 C4B C4C C4H O4C 0.000 0.000 0
SM8 CONST_20 C4B C4C C4D C4E 180.000 0.000 0
SM8 CONST_21 C4C C4D C4E C4F 0.000 0.000 0
SM8 CONST_22 C4D C4E C4F O4B 180.000 0.000 0
SM8 var_44 C4E C4F O4B H4B -89.998 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
SM8 chir_01 C1D C1C O1B C1E negativ
SM8 chir_02 C1N C1O O1F C1H positiv
SM8 chir_03 C2C O2D C2D C2B negativ
SM8 chir_04 C2D C2C O2B C2E positiv
SM8 chir_05 C2E C2D C2F O2A negativ
SM8 chir_06 C2A O2A C2B C1A positiv
SM8 chir_07 C1E C1D O1H C1O positiv
SM8 chir_08 C1O C1N C1P C1E negativ
SM8 chir_09 C1F C1E O4E C1G negativ
SM8 chir_10 C1H O1D C1N C1G 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
SM8 plan-1 C4G 0.020
SM8 plan-1 CL4 0.020
SM8 plan-1 C4F 0.020
SM8 plan-1 C4H 0.020
SM8 plan-1 C4E 0.020
SM8 plan-1 C4D 0.020
SM8 plan-1 O4B 0.020
SM8 plan-1 HC 0.020
SM8 plan-1 C4C 0.020
SM8 plan-1 H4D 0.020
SM8 plan-1 C4B 0.020
SM8 plan-1 O4C 0.020
SM8 plan-1 C4I 0.020
SM8 plan-1 C4A 0.020
SM8 plan-1 O4D 0.020
SM8 plan-1 O4A 0.020
SM8 plan-1 N4 0.020
SM8 plan-1 H4 0.020
SM8 plan-2 N4 0.020
SM8 plan-2 C4A 0.020
SM8 plan-2 C3J 0.020
SM8 plan-2 H4 0.020
SM8 plan-3 C3J 0.020
SM8 plan-3 N4 0.020
SM8 plan-3 O3B 0.020
SM8 plan-3 C3I 0.020
SM8 plan-3 H4 0.020
SM8 plan-3 H3I 0.020
SM8 plan-4 C3I 0.020
SM8 plan-4 C3J 0.020
SM8 plan-4 C3H 0.020
SM8 plan-4 H3I 0.020
SM8 plan-4 C3G 0.020
SM8 plan-4 H3H 0.020
SM8 plan-4 H3G 0.020
SM8 plan-5 C3G 0.020
SM8 plan-5 C3H 0.020
SM8 plan-5 C3F 0.020
SM8 plan-5 H3G 0.020
SM8 plan-5 C3E 0.020
SM8 plan-5 H3F 0.020
SM8 plan-5 H3H 0.020
SM8 plan-5 H3E 0.020
SM8 plan-6 C3E 0.020
SM8 plan-6 C3F 0.020
SM8 plan-6 C3D 0.020
SM8 plan-6 H3E 0.020
SM8 plan-6 C3C 0.020
SM8 plan-6 H3D 0.020
SM8 plan-6 H3F 0.020
SM8 plan-6 H3C 0.020
SM8 plan-7 C3C 0.020
SM8 plan-7 C3D 0.020
SM8 plan-7 C3B 0.020
SM8 plan-7 H3C 0.020
SM8 plan-7 C3A 0.020
SM8 plan-7 H3B 0.020
SM8 plan-7 H3D 0.020
SM8 plan-8 C3A 0.020
SM8 plan-8 C3B 0.020
SM8 plan-8 O3A 0.020
SM8 plan-8 O2D 0.020
SM8 plan-8 H3B 0.020
SM8 plan-9 C2G 0.020
SM8 plan-9 O2B 0.020
SM8 plan-9 C2H 0.020
SM8 plan-9 O2C 0.020
SM8 plan-10 C1A 0.020
SM8 plan-10 C2A 0.020
SM8 plan-10 C1S 0.020
SM8 plan-10 C1B 0.020
SM8 plan-10 C1R 0.020
SM8 plan-10 C1Q 0.020
SM8 plan-10 C1C 0.020
SM8 plan-10 H1S 0.020
SM8 plan-10 H1R 0.020
SM8 plan-10 C1P 0.020
SM8 plan-10 O1A 0.020
SM8 plan-10 C1D 0.020
SM8 plan-11 C1P 0.020
SM8 plan-11 C1Q 0.020
SM8 plan-11 O1G 0.020
SM8 plan-11 C1O 0.020
SM8 plan-12 C1I 0.020
SM8 plan-12 C1J 0.020
SM8 plan-12 C1K 0.020
SM8 plan-12 C1L 0.020
SM8 plan-12 H1L 0.020
SM8 plan-13 C1L 0.020
SM8 plan-13 C1I 0.020
SM8 plan-13 C1M 0.020
SM8 plan-13 H1L 0.020
SM8 plan-14 C1M 0.020
SM8 plan-14 C1N 0.020
SM8 plan-14 C1L 0.020
SM8 plan-14 O1C 0.020
SM8 plan-14 H1L 0.020
# ------------------------------------------------------
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