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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
CS8 CS8 '3-THIAOCTANOYL-COENZYME A ' non-polymer 101 57 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CS8
#
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
CS8 O9A O OP -0.666 0.000 0.000 0.000
CS8 P3B P P 0.000 -1.445 -0.254 -0.368
CS8 O7A O OP -0.666 -1.659 -0.843 -1.745
CS8 O8A O OP -0.666 -1.956 -1.094 0.781
CS8 O3B O O2 0.000 -2.129 1.188 -0.126
CS8 C3B C CH1 0.000 -1.969 1.797 1.137
CS8 "H3'" H H 0.000 -2.440 1.172 1.909
CS8 C2B C CH1 0.000 -0.519 2.053 1.506
CS8 "H2'" H H 0.000 -0.075 1.177 1.999
CS8 O2B O OH1 0.000 0.243 2.441 0.364
CS8 H3 H H 0.000 0.213 1.736 -0.297
CS8 C1B C CH1 0.000 -0.618 3.236 2.471
CS8 "H1'" H H 0.000 0.159 3.968 2.212
CS8 N9A N NR5 0.000 -0.459 2.861 3.876
CS8 C4A C CR56 0.000 0.698 2.873 4.603
CS8 N3A N NRD6 0.000 1.923 3.227 4.185
CS8 C2A C CR16 0.000 2.818 3.108 5.189
CS8 H2 H H 0.000 3.838 3.374 4.940
CS8 N1A N NRD6 0.000 2.615 2.701 6.465
CS8 C6A C CR6 0.000 1.353 2.360 6.819
CS8 N6A N NH2 0.000 1.077 1.932 8.128
CS8 HN62 H H 0.000 1.462 1.058 8.486
CS8 HN61 H H 0.000 0.485 2.486 8.747
CS8 C5A C CR56 0.000 0.339 2.440 5.869
CS8 N7A N NRD5 0.000 -1.005 2.168 5.926
CS8 C8A C CR15 0.000 -1.454 2.431 4.715
CS8 H8 H H 0.000 -2.489 2.319 4.418
CS8 O4B O O2 0.000 -1.912 3.848 2.280
CS8 C4B C CH1 0.000 -2.565 3.193 1.179
CS8 "H4'" H H 0.000 -2.326 3.721 0.246
CS8 C5B C CH2 0.000 -4.068 3.203 1.394
CS8 H11 H H 0.000 -4.307 2.713 2.340
CS8 H12 H H 0.000 -4.560 2.673 0.576
CS8 O5B O O2 0.000 -4.520 4.546 1.428
CS8 P1A P P 0.000 -6.091 4.865 1.645
CS8 O1A O OP -0.500 -6.444 6.306 1.664
CS8 O2A O OP -0.500 -6.785 4.079 0.597
CS8 O3A O O2 0.000 -6.437 4.069 3.010
CS8 P2A P P 0.000 -5.924 4.291 4.526
CS8 O4A O OP -0.500 -4.458 4.174 4.718
CS8 O5A O OP -0.500 -6.500 5.607 4.896
CS8 O6A O O2 0.000 -6.836 3.219 5.318
CS8 CCP C CH2 0.000 -8.250 3.292 5.165
CS8 H121 H H 0.000 -8.493 3.167 4.108
CS8 H122 H H 0.000 -8.586 4.275 5.501
CS8 CBP C CT 0.000 -8.956 2.191 5.994
CS8 CDP C CH3 0.000 -8.477 0.807 5.493
CS8 H133 H H 0.000 -8.672 0.713 4.455
CS8 H132 H H 0.000 -7.435 0.705 5.663
CS8 H131 H H 0.000 -8.992 0.039 6.015
CS8 CEP C CH3 0.000 -8.552 2.313 7.475
CS8 H143 H H 0.000 -8.758 3.294 7.822
CS8 H142 H H 0.000 -9.101 1.615 8.054
CS8 H141 H H 0.000 -7.515 2.116 7.580
CS8 CAP C CH1 0.000 -10.503 2.270 5.828
CS8 H1 H H 0.000 -10.965 1.489 6.449
CS8 OAP O OH1 0.000 -10.968 3.543 6.269
CS8 H10 H H 0.000 -10.819 4.197 5.574
CS8 C9P C C 0.000 -10.990 2.106 4.390
CS8 O9P O O 0.000 -11.073 3.056 3.613
CS8 N8P N NH1 0.000 -11.292 0.792 4.072
CS8 HN8 H H 0.000 -11.189 0.087 4.788
CS8 C7P C CH2 0.000 -11.748 0.383 2.764
CS8 H71 H H 0.000 -12.303 1.203 2.303
CS8 H72 H H 0.000 -12.402 -0.486 2.865
CS8 C6P C CH2 0.000 -10.554 0.024 1.891
CS8 H61 H H 0.000 -9.922 0.910 1.804
CS8 H62 H H 0.000 -10.930 -0.252 0.904
CS8 C5P C C 0.000 -9.742 -1.124 2.464
CS8 O5P O O 0.000 -10.026 -1.690 3.516
CS8 N4P N NH1 0.000 -8.659 -1.436 1.654
CS8 HN4 H H 0.000 -8.520 -0.904 0.808
CS8 C3P C CH2 0.000 -7.722 -2.490 1.969
CS8 H31 H H 0.000 -7.357 -2.900 1.026
CS8 H32 H H 0.000 -8.266 -3.263 2.515
CS8 C2P C CH2 0.000 -6.544 -2.008 2.805
CS8 H21 H H 0.000 -6.938 -1.565 3.722
CS8 H22 H H 0.000 -6.012 -1.245 2.233
CS8 S1P S S2 0.000 -5.402 -3.359 3.225
CS8 "C1'" C C 0.000 -4.243 -2.484 4.237
CS8 "O1'" O O 0.000 -4.350 -1.288 4.475
CS8 "C2'" C CH2 0.000 -3.141 -3.384 4.747
CS8 "H2'1" H H 0.000 -2.620 -3.813 3.889
CS8 "H2'2" H H 0.000 -3.593 -4.185 5.335
CS8 "S3'" S S2 0.000 -1.965 -2.469 5.774
CS8 "C4'" C CH2 0.000 -0.845 -3.831 6.178
CS8 "H4'1" H H 0.000 -0.458 -4.255 5.249
CS8 "H4'2" H H 0.000 -1.403 -4.596 6.721
CS8 "C5'" C CH2 0.000 0.315 -3.338 7.037
CS8 "H5'1" H H 0.000 -0.087 -2.914 7.959
CS8 "H5'2" H H 0.000 0.855 -2.564 6.487
CS8 "C6'" C CH2 0.000 1.270 -4.486 7.376
CS8 "H6'1" H H 0.000 1.673 -4.887 6.444
CS8 "H6'2" H H 0.000 0.706 -5.265 7.893
CS8 "C7'" C CH2 0.000 2.418 -4.010 8.267
CS8 "H7'1" H H 0.000 1.994 -3.579 9.176
CS8 "H7'2" H H 0.000 2.977 -3.242 7.728
CS8 "C8'" C CH3 0.000 3.350 -5.153 8.634
CS8 "H8'3" H H 0.000 3.760 -5.574 7.752
CS8 "H8'2" H H 0.000 4.134 -4.789 9.247
CS8 "H8'1" H H 0.000 2.809 -5.897 9.160
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
CS8 O9A n/a P3B START
CS8 P3B O9A O3B .
CS8 O7A P3B . .
CS8 O8A P3B . .
CS8 O3B P3B C3B .
CS8 C3B O3B C4B .
CS8 "H3'" C3B . .
CS8 C2B C3B C1B .
CS8 "H2'" C2B . .
CS8 O2B C2B H3 .
CS8 H3 O2B . .
CS8 C1B C2B O4B .
CS8 "H1'" C1B . .
CS8 N9A C1B C4A .
CS8 C4A N9A C5A .
CS8 N3A C4A C2A .
CS8 C2A N3A N1A .
CS8 H2 C2A . .
CS8 N1A C2A C6A .
CS8 C6A N1A N6A .
CS8 N6A C6A HN61 .
CS8 HN62 N6A . .
CS8 HN61 N6A . .
CS8 C5A C4A N7A .
CS8 N7A C5A C8A .
CS8 C8A N7A H8 .
CS8 H8 C8A . .
CS8 O4B C1B . .
CS8 C4B C3B C5B .
CS8 "H4'" C4B . .
CS8 C5B C4B O5B .
CS8 H11 C5B . .
CS8 H12 C5B . .
CS8 O5B C5B P1A .
CS8 P1A O5B O3A .
CS8 O1A P1A . .
CS8 O2A P1A . .
CS8 O3A P1A P2A .
CS8 P2A O3A O6A .
CS8 O4A P2A . .
CS8 O5A P2A . .
CS8 O6A P2A CCP .
CS8 CCP O6A CBP .
CS8 H121 CCP . .
CS8 H122 CCP . .
CS8 CBP CCP CAP .
CS8 CDP CBP H131 .
CS8 H133 CDP . .
CS8 H132 CDP . .
CS8 H131 CDP . .
CS8 CEP CBP H141 .
CS8 H143 CEP . .
CS8 H142 CEP . .
CS8 H141 CEP . .
CS8 CAP CBP C9P .
CS8 H1 CAP . .
CS8 OAP CAP H10 .
CS8 H10 OAP . .
CS8 C9P CAP N8P .
CS8 O9P C9P . .
CS8 N8P C9P C7P .
CS8 HN8 N8P . .
CS8 C7P N8P C6P .
CS8 H71 C7P . .
CS8 H72 C7P . .
CS8 C6P C7P C5P .
CS8 H61 C6P . .
CS8 H62 C6P . .
CS8 C5P C6P N4P .
CS8 O5P C5P . .
CS8 N4P C5P C3P .
CS8 HN4 N4P . .
CS8 C3P N4P C2P .
CS8 H31 C3P . .
CS8 H32 C3P . .
CS8 C2P C3P S1P .
CS8 H21 C2P . .
CS8 H22 C2P . .
CS8 S1P C2P "C1'" .
CS8 "C1'" S1P "C2'" .
CS8 "O1'" "C1'" . .
CS8 "C2'" "C1'" "S3'" .
CS8 "H2'1" "C2'" . .
CS8 "H2'2" "C2'" . .
CS8 "S3'" "C2'" "C4'" .
CS8 "C4'" "S3'" "C5'" .
CS8 "H4'1" "C4'" . .
CS8 "H4'2" "C4'" . .
CS8 "C5'" "C4'" "C6'" .
CS8 "H5'1" "C5'" . .
CS8 "H5'2" "C5'" . .
CS8 "C6'" "C5'" "C7'" .
CS8 "H6'1" "C6'" . .
CS8 "H6'2" "C6'" . .
CS8 "C7'" "C6'" "C8'" .
CS8 "H7'1" "C7'" . .
CS8 "H7'2" "C7'" . .
CS8 "C8'" "C7'" "H8'1" .
CS8 "H8'3" "C8'" . .
CS8 "H8'2" "C8'" . .
CS8 "H8'1" "C8'" . END
CS8 C4B O4B . ADD
CS8 N9A C8A . ADD
CS8 C5A C6A . 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
CS8 OAP CAP single 1.432 0.020
CS8 H10 OAP single 0.967 0.020
CS8 C9P CAP single 1.500 0.020
CS8 CAP CBP single 1.524 0.020
CS8 H1 CAP single 1.099 0.020
CS8 O9P C9P double 1.220 0.020
CS8 N8P C9P single 1.330 0.020
CS8 C7P N8P single 1.450 0.020
CS8 HN8 N8P single 1.010 0.020
CS8 C6P C7P single 1.524 0.020
CS8 H71 C7P single 1.092 0.020
CS8 H72 C7P single 1.092 0.020
CS8 C5P C6P single 1.510 0.020
CS8 H61 C6P single 1.092 0.020
CS8 H62 C6P single 1.092 0.020
CS8 O5P C5P double 1.220 0.020
CS8 N4P C5P single 1.330 0.020
CS8 C3P N4P single 1.450 0.020
CS8 HN4 N4P single 1.010 0.020
CS8 C2P C3P single 1.524 0.020
CS8 H31 C3P single 1.092 0.020
CS8 H32 C3P single 1.092 0.020
CS8 S1P C2P single 1.762 0.020
CS8 H21 C2P single 1.092 0.020
CS8 H22 C2P single 1.092 0.020
CS8 "C1'" S1P single 1.665 0.020
CS8 "O1'" "C1'" double 1.220 0.020
CS8 "C2'" "C1'" single 1.510 0.020
CS8 "S3'" "C2'" single 1.762 0.020
CS8 "H2'1" "C2'" single 1.092 0.020
CS8 "H2'2" "C2'" single 1.092 0.020
CS8 "C4'" "S3'" single 1.762 0.020
CS8 "C5'" "C4'" single 1.524 0.020
CS8 "H4'1" "C4'" single 1.092 0.020
CS8 "H4'2" "C4'" single 1.092 0.020
CS8 "C6'" "C5'" single 1.524 0.020
CS8 "H5'1" "C5'" single 1.092 0.020
CS8 "H5'2" "C5'" single 1.092 0.020
CS8 "C7'" "C6'" single 1.524 0.020
CS8 "H6'1" "C6'" single 1.092 0.020
CS8 "H6'2" "C6'" single 1.092 0.020
CS8 "C8'" "C7'" single 1.513 0.020
CS8 "H7'1" "C7'" single 1.092 0.020
CS8 "H7'2" "C7'" single 1.092 0.020
CS8 "H8'1" "C8'" single 1.059 0.020
CS8 "H8'2" "C8'" single 1.059 0.020
CS8 "H8'3" "C8'" single 1.059 0.020
CS8 CDP CBP single 1.524 0.020
CS8 CEP CBP single 1.524 0.020
CS8 CBP CCP single 1.524 0.020
CS8 H131 CDP single 1.059 0.020
CS8 H132 CDP single 1.059 0.020
CS8 H133 CDP single 1.059 0.020
CS8 H141 CEP single 1.059 0.020
CS8 H142 CEP single 1.059 0.020
CS8 H143 CEP single 1.059 0.020
CS8 CCP O6A single 1.426 0.020
CS8 H121 CCP single 1.092 0.020
CS8 H122 CCP single 1.092 0.020
CS8 O6A P2A single 1.610 0.020
CS8 O4A P2A deloc 1.510 0.020
CS8 O5A P2A deloc 1.510 0.020
CS8 P2A O3A single 1.610 0.020
CS8 O3A P1A single 1.610 0.020
CS8 O1A P1A deloc 1.510 0.020
CS8 O2A P1A deloc 1.510 0.020
CS8 P1A O5B single 1.610 0.020
CS8 O5B C5B single 1.426 0.020
CS8 C5B C4B single 1.524 0.020
CS8 H11 C5B single 1.092 0.020
CS8 H12 C5B single 1.092 0.020
CS8 C4B O4B single 1.426 0.020
CS8 C4B C3B single 1.524 0.020
CS8 "H4'" C4B single 1.099 0.020
CS8 O4B C1B single 1.426 0.020
CS8 N9A C1B single 1.485 0.020
CS8 C1B C2B single 1.524 0.020
CS8 "H1'" C1B single 1.099 0.020
CS8 N9A C8A single 1.337 0.020
CS8 C4A N9A single 1.337 0.020
CS8 C8A N7A double 1.350 0.020
CS8 H8 C8A single 1.083 0.020
CS8 N7A C5A single 1.350 0.020
CS8 C5A C6A double 1.490 0.020
CS8 C5A C4A single 1.490 0.020
CS8 C6A N1A single 1.350 0.020
CS8 N6A C6A single 1.355 0.020
CS8 N1A C2A double 1.337 0.020
CS8 C2A N3A single 1.337 0.020
CS8 H2 C2A single 1.083 0.020
CS8 N3A C4A double 1.355 0.020
CS8 HN61 N6A single 1.010 0.020
CS8 HN62 N6A single 1.010 0.020
CS8 O2B C2B single 1.432 0.020
CS8 C2B C3B single 1.524 0.020
CS8 "H2'" C2B single 1.099 0.020
CS8 H3 O2B single 0.967 0.020
CS8 C3B O3B single 1.426 0.020
CS8 "H3'" C3B single 1.099 0.020
CS8 O3B P3B single 1.610 0.020
CS8 O7A P3B deloc 1.510 0.020
CS8 O8A P3B deloc 1.510 0.020
CS8 P3B O9A deloc 1.510 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
CS8 O9A P3B O7A 119.900 3.000
CS8 O9A P3B O8A 119.900 3.000
CS8 O9A P3B O3B 108.200 3.000
CS8 O7A P3B O8A 119.900 3.000
CS8 O7A P3B O3B 108.200 3.000
CS8 O8A P3B O3B 108.200 3.000
CS8 P3B O3B C3B 120.500 3.000
CS8 O3B C3B "H3'" 109.470 3.000
CS8 O3B C3B C2B 109.470 3.000
CS8 O3B C3B C4B 109.470 3.000
CS8 "H3'" C3B C2B 108.340 3.000
CS8 "H3'" C3B C4B 108.340 3.000
CS8 C2B C3B C4B 111.000 3.000
CS8 C3B C2B "H2'" 108.340 3.000
CS8 C3B C2B O2B 109.470 3.000
CS8 C3B C2B C1B 111.000 3.000
CS8 "H2'" C2B O2B 109.470 3.000
CS8 "H2'" C2B C1B 108.340 3.000
CS8 O2B C2B C1B 109.470 3.000
CS8 C2B O2B H3 109.470 3.000
CS8 C2B C1B "H1'" 108.340 3.000
CS8 C2B C1B N9A 109.470 3.000
CS8 C2B C1B O4B 109.470 3.000
CS8 "H1'" C1B N9A 109.470 3.000
CS8 "H1'" C1B O4B 109.470 3.000
CS8 N9A C1B O4B 109.470 3.000
CS8 C1B N9A C4A 126.000 3.000
CS8 C1B N9A C8A 126.000 3.000
CS8 C4A N9A C8A 108.000 3.000
CS8 N9A C4A N3A 132.000 3.000
CS8 N9A C4A C5A 108.000 3.000
CS8 N3A C4A C5A 120.000 3.000
CS8 C4A N3A C2A 120.000 3.000
CS8 N3A C2A H2 120.000 3.000
CS8 N3A C2A N1A 120.000 3.000
CS8 H2 C2A N1A 120.000 3.000
CS8 C2A N1A C6A 120.000 3.000
CS8 N1A C6A N6A 120.000 3.000
CS8 N1A C6A C5A 120.000 3.000
CS8 N6A C6A C5A 120.000 3.000
CS8 C6A N6A HN62 120.000 3.000
CS8 C6A N6A HN61 120.000 3.000
CS8 HN62 N6A HN61 120.000 3.000
CS8 C4A C5A N7A 108.000 3.000
CS8 C4A C5A C6A 120.000 3.000
CS8 N7A C5A C6A 132.000 3.000
CS8 C5A N7A C8A 108.000 3.000
CS8 N7A C8A H8 126.000 3.000
CS8 N7A C8A N9A 108.000 3.000
CS8 H8 C8A N9A 126.000 3.000
CS8 C1B O4B C4B 111.800 3.000
CS8 C3B C4B "H4'" 108.340 3.000
CS8 C3B C4B C5B 111.000 3.000
CS8 C3B C4B O4B 109.470 3.000
CS8 "H4'" C4B C5B 108.340 3.000
CS8 "H4'" C4B O4B 109.470 3.000
CS8 C5B C4B O4B 109.470 3.000
CS8 C4B C5B H11 109.470 3.000
CS8 C4B C5B H12 109.470 3.000
CS8 C4B C5B O5B 109.470 3.000
CS8 H11 C5B H12 107.900 3.000
CS8 H11 C5B O5B 109.470 3.000
CS8 H12 C5B O5B 109.470 3.000
CS8 C5B O5B P1A 120.500 3.000
CS8 O5B P1A O1A 108.200 3.000
CS8 O5B P1A O2A 108.200 3.000
CS8 O5B P1A O3A 102.600 3.000
CS8 O1A P1A O2A 119.900 3.000
CS8 O1A P1A O3A 108.200 3.000
CS8 O2A P1A O3A 108.200 3.000
CS8 P1A O3A P2A 120.500 3.000
CS8 O3A P2A O4A 108.200 3.000
CS8 O3A P2A O5A 108.200 3.000
CS8 O3A P2A O6A 102.600 3.000
CS8 O4A P2A O5A 119.900 3.000
CS8 O4A P2A O6A 108.200 3.000
CS8 O5A P2A O6A 108.200 3.000
CS8 P2A O6A CCP 120.500 3.000
CS8 O6A CCP H121 109.470 3.000
CS8 O6A CCP H122 109.470 3.000
CS8 O6A CCP CBP 109.500 3.000
CS8 H121 CCP H122 107.900 3.000
CS8 H121 CCP CBP 109.470 3.000
CS8 H122 CCP CBP 109.470 3.000
CS8 CCP CBP CDP 111.000 3.000
CS8 CCP CBP CEP 111.000 3.000
CS8 CCP CBP CAP 111.000 3.000
CS8 CDP CBP CEP 111.000 3.000
CS8 CDP CBP CAP 111.000 3.000
CS8 CEP CBP CAP 111.000 3.000
CS8 CBP CDP H133 109.470 3.000
CS8 CBP CDP H132 109.470 3.000
CS8 CBP CDP H131 109.470 3.000
CS8 H133 CDP H132 109.470 3.000
CS8 H133 CDP H131 109.470 3.000
CS8 H132 CDP H131 109.470 3.000
CS8 CBP CEP H143 109.470 3.000
CS8 CBP CEP H142 109.470 3.000
CS8 CBP CEP H141 109.470 3.000
CS8 H143 CEP H142 109.470 3.000
CS8 H143 CEP H141 109.470 3.000
CS8 H142 CEP H141 109.470 3.000
CS8 CBP CAP H1 108.340 3.000
CS8 CBP CAP OAP 109.470 3.000
CS8 CBP CAP C9P 109.470 3.000
CS8 H1 CAP OAP 109.470 3.000
CS8 H1 CAP C9P 108.810 3.000
CS8 OAP CAP C9P 109.470 3.000
CS8 CAP OAP H10 109.470 3.000
CS8 CAP C9P O9P 120.500 3.000
CS8 CAP C9P N8P 116.500 3.000
CS8 O9P C9P N8P 123.000 3.000
CS8 C9P N8P HN8 120.000 3.000
CS8 C9P N8P C7P 121.500 3.000
CS8 HN8 N8P C7P 118.500 3.000
CS8 N8P C7P H71 109.470 3.000
CS8 N8P C7P H72 109.470 3.000
CS8 N8P C7P C6P 112.000 3.000
CS8 H71 C7P H72 107.900 3.000
CS8 H71 C7P C6P 109.470 3.000
CS8 H72 C7P C6P 109.470 3.000
CS8 C7P C6P H61 109.470 3.000
CS8 C7P C6P H62 109.470 3.000
CS8 C7P C6P C5P 109.470 3.000
CS8 H61 C6P H62 107.900 3.000
CS8 H61 C6P C5P 109.470 3.000
CS8 H62 C6P C5P 109.470 3.000
CS8 C6P C5P O5P 120.500 3.000
CS8 C6P C5P N4P 116.500 3.000
CS8 O5P C5P N4P 123.000 3.000
CS8 C5P N4P HN4 120.000 3.000
CS8 C5P N4P C3P 121.500 3.000
CS8 HN4 N4P C3P 118.500 3.000
CS8 N4P C3P H31 109.470 3.000
CS8 N4P C3P H32 109.470 3.000
CS8 N4P C3P C2P 112.000 3.000
CS8 H31 C3P H32 107.900 3.000
CS8 H31 C3P C2P 109.470 3.000
CS8 H32 C3P C2P 109.470 3.000
CS8 C3P C2P H21 109.470 3.000
CS8 C3P C2P H22 109.470 3.000
CS8 C3P C2P S1P 109.500 3.000
CS8 H21 C2P H22 107.900 3.000
CS8 H21 C2P S1P 109.500 3.000
CS8 H22 C2P S1P 109.500 3.000
CS8 C2P S1P "C1'" 100.115 3.000
CS8 S1P "C1'" "O1'" 120.000 3.000
CS8 S1P "C1'" "C2'" 120.000 3.000
CS8 "O1'" "C1'" "C2'" 120.500 3.000
CS8 "C1'" "C2'" "H2'1" 109.470 3.000
CS8 "C1'" "C2'" "H2'2" 109.470 3.000
CS8 "C1'" "C2'" "S3'" 109.500 3.000
CS8 "H2'1" "C2'" "H2'2" 107.900 3.000
CS8 "H2'1" "C2'" "S3'" 109.500 3.000
CS8 "H2'2" "C2'" "S3'" 109.500 3.000
CS8 "C2'" "S3'" "C4'" 98.533 3.000
CS8 "S3'" "C4'" "H4'1" 109.500 3.000
CS8 "S3'" "C4'" "H4'2" 109.500 3.000
CS8 "S3'" "C4'" "C5'" 109.500 3.000
CS8 "H4'1" "C4'" "H4'2" 107.900 3.000
CS8 "H4'1" "C4'" "C5'" 109.470 3.000
CS8 "H4'2" "C4'" "C5'" 109.470 3.000
CS8 "C4'" "C5'" "H5'1" 109.470 3.000
CS8 "C4'" "C5'" "H5'2" 109.470 3.000
CS8 "C4'" "C5'" "C6'" 111.000 3.000
CS8 "H5'1" "C5'" "H5'2" 107.900 3.000
CS8 "H5'1" "C5'" "C6'" 109.470 3.000
CS8 "H5'2" "C5'" "C6'" 109.470 3.000
CS8 "C5'" "C6'" "H6'1" 109.470 3.000
CS8 "C5'" "C6'" "H6'2" 109.470 3.000
CS8 "C5'" "C6'" "C7'" 111.000 3.000
CS8 "H6'1" "C6'" "H6'2" 107.900 3.000
CS8 "H6'1" "C6'" "C7'" 109.470 3.000
CS8 "H6'2" "C6'" "C7'" 109.470 3.000
CS8 "C6'" "C7'" "H7'1" 109.470 3.000
CS8 "C6'" "C7'" "H7'2" 109.470 3.000
CS8 "C6'" "C7'" "C8'" 111.000 3.000
CS8 "H7'1" "C7'" "H7'2" 107.900 3.000
CS8 "H7'1" "C7'" "C8'" 109.470 3.000
CS8 "H7'2" "C7'" "C8'" 109.470 3.000
CS8 "C7'" "C8'" "H8'3" 109.470 3.000
CS8 "C7'" "C8'" "H8'2" 109.470 3.000
CS8 "C7'" "C8'" "H8'1" 109.470 3.000
CS8 "H8'3" "C8'" "H8'2" 109.470 3.000
CS8 "H8'3" "C8'" "H8'1" 109.470 3.000
CS8 "H8'2" "C8'" "H8'1" 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
CS8 var_1 O9A P3B O3B C3B -54.358 20.000 1
CS8 var_2 P3B O3B C3B C4B 175.231 20.000 1
CS8 var_3 O3B C3B C2B C1B 150.000 20.000 3
CS8 var_4 C3B C2B O2B H3 -60.074 20.000 1
CS8 var_5 C3B C2B C1B O4B -30.000 20.000 3
CS8 var_6 C2B C1B N9A C4A 93.611 20.000 1
CS8 CONST_1 C1B N9A C8A N7A 180.000 0.000 0
CS8 CONST_2 C1B N9A C4A C5A 180.000 0.000 0
CS8 CONST_3 N9A C4A N3A C2A 180.000 0.000 0
CS8 CONST_4 C4A N3A C2A N1A 0.000 0.000 0
CS8 CONST_5 N3A C2A N1A C6A 0.000 0.000 0
CS8 CONST_6 C2A N1A C6A N6A 180.000 0.000 0
CS8 CONST_7 N1A C6A N6A HN61 114.160 0.000 0
CS8 CONST_8 N9A C4A C5A N7A 0.000 0.000 0
CS8 CONST_9 C4A C5A C6A N1A 0.000 0.000 0
CS8 CONST_10 C4A C5A N7A C8A 0.000 0.000 0
CS8 CONST_11 C5A N7A C8A N9A 0.000 0.000 0
CS8 var_7 C2B C1B O4B C4B 0.000 20.000 1
CS8 var_8 O3B C3B C4B C5B 90.000 20.000 3
CS8 var_9 C3B C4B O4B C1B 30.000 20.000 1
CS8 var_10 C3B C4B C5B O5B 179.532 20.000 3
CS8 var_11 C4B C5B O5B P1A 179.966 20.000 1
CS8 var_12 C5B O5B P1A O3A 54.555 20.000 1
CS8 var_13 O5B P1A O3A P2A 65.750 20.000 1
CS8 var_14 P1A O3A P2A O6A 174.019 20.000 1
CS8 var_15 O3A P2A O6A CCP -54.802 20.000 1
CS8 var_16 P2A O6A CCP CBP -179.986 20.000 1
CS8 var_17 O6A CCP CBP CAP -179.989 20.000 1
CS8 var_18 CCP CBP CDP H131 -176.938 20.000 1
CS8 var_19 CCP CBP CEP H141 -64.953 20.000 1
CS8 var_20 CCP CBP CAP C9P 59.580 20.000 1
CS8 var_21 CBP CAP OAP H10 79.965 20.000 1
CS8 var_22 CBP CAP C9P N8P 92.306 20.000 3
CS8 CONST_12 CAP C9P N8P C7P 180.000 0.000 0
CS8 var_23 C9P N8P C7P C6P 90.011 20.000 3
CS8 var_24 N8P C7P C6P C5P 60.673 20.000 3
CS8 var_25 C7P C6P C5P N4P 179.991 20.000 3
CS8 CONST_13 C6P C5P N4P C3P 180.000 0.000 0
CS8 var_26 C5P N4P C3P C2P -89.995 20.000 3
CS8 var_27 N4P C3P C2P S1P 178.503 20.000 3
CS8 var_28 C3P C2P S1P "C1'" -177.154 20.000 1
CS8 var_29 C2P S1P "C1'" "C2'" -179.982 20.000 1
CS8 var_30 S1P "C1'" "C2'" "S3'" 179.800 20.000 3
CS8 var_31 "C1'" "C2'" "S3'" "C4'" 179.990 20.000 1
CS8 var_32 "C2'" "S3'" "C4'" "C5'" 178.429 20.000 1
CS8 var_33 "S3'" "C4'" "C5'" "C6'" -179.722 20.000 3
CS8 var_34 "C4'" "C5'" "C6'" "C7'" -178.562 20.000 3
CS8 var_35 "C5'" "C6'" "C7'" "C8'" 178.615 20.000 3
CS8 var_36 "C6'" "C7'" "C8'" "H8'1" -60.215 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
CS8 chir_01 CAP OAP C9P CBP negativ
CS8 chir_02 CBP CAP CDP CEP positiv
CS8 chir_03 C4B C5B O4B C3B negativ
CS8 chir_04 C1B O4B N9A C2B negativ
CS8 chir_05 C2B C1B O2B C3B positiv
CS8 chir_06 C3B C4B C2B O3B 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
CS8 plan-1 C9P 0.020
CS8 plan-1 CAP 0.020
CS8 plan-1 O9P 0.020
CS8 plan-1 N8P 0.020
CS8 plan-1 HN8 0.020
CS8 plan-2 N8P 0.020
CS8 plan-2 C9P 0.020
CS8 plan-2 C7P 0.020
CS8 plan-2 HN8 0.020
CS8 plan-3 C5P 0.020
CS8 plan-3 C6P 0.020
CS8 plan-3 O5P 0.020
CS8 plan-3 N4P 0.020
CS8 plan-3 HN4 0.020
CS8 plan-4 N4P 0.020
CS8 plan-4 C5P 0.020
CS8 plan-4 C3P 0.020
CS8 plan-4 HN4 0.020
CS8 plan-5 "C1'" 0.020
CS8 plan-5 S1P 0.020
CS8 plan-5 "O1'" 0.020
CS8 plan-5 "C2'" 0.020
CS8 plan-6 N9A 0.020
CS8 plan-6 C1B 0.020
CS8 plan-6 C8A 0.020
CS8 plan-6 C4A 0.020
CS8 plan-6 N7A 0.020
CS8 plan-6 H8 0.020
CS8 plan-6 C5A 0.020
CS8 plan-6 C6A 0.020
CS8 plan-6 N1A 0.020
CS8 plan-6 C2A 0.020
CS8 plan-6 N3A 0.020
CS8 plan-6 N6A 0.020
CS8 plan-6 H2 0.020
CS8 plan-6 HN62 0.020
CS8 plan-6 HN61 0.020
CS8 plan-7 N6A 0.020
CS8 plan-7 C6A 0.020
CS8 plan-7 HN61 0.020
CS8 plan-7 HN62 0.020
# ------------------------------------------------------
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