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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
CIS CIS '(15Z)-N-((1S,2R,3E)-2-HYDROXY-1-{[(3' non-polymer 152 61 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CIS
#
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
CIS O2 O O 0.000 0.000 0.000 0.000
CIS C18 C C 0.000 -0.384 -0.314 -1.106
CIS N N NH1 0.000 0.455 -0.239 -2.159
CIS HN H H 0.000 0.135 -0.502 -3.080
CIS C1 C CH1 0.000 1.832 0.223 -1.965
CIS H1 H H 0.000 1.853 0.998 -1.186
CIS C C CH2 0.000 2.710 -0.954 -1.536
CIS H1A H H 0.000 2.284 -1.418 -0.643
CIS H2A H H 0.000 3.717 -0.595 -1.313
CIS O O O2 0.000 2.768 -1.915 -2.592
CIS C43 C CH1 0.000 3.597 -2.984 -2.132
CIS H43 H H 0.000 3.207 -3.366 -1.179
CIS O6 O O2 0.000 4.927 -2.504 -1.942
CIS C47 C CH1 0.000 5.677 -3.544 -1.317
CIS H47 H H 0.000 5.145 -3.887 -0.418
CIS C48 C CH2 0.000 7.054 -3.011 -0.921
CIS H481 H H 0.000 7.546 -2.588 -1.799
CIS H482 H H 0.000 7.660 -3.828 -0.524
CIS O7 O OH1 0.000 6.905 -1.999 0.077
CIS HO7 H H 0.000 7.776 -1.662 0.327
CIS C46 C CH1 0.000 5.845 -4.716 -2.287
CIS H46 H H 0.000 6.440 -5.507 -1.808
CIS O5 O OH1 0.000 6.510 -4.267 -3.468
CIS HO5 H H 0.000 7.379 -3.915 -3.234
CIS C45 C CH1 0.000 4.461 -5.265 -2.652
CIS H45 H H 0.000 3.992 -5.706 -1.761
CIS O4 O O2 0.000 4.593 -6.262 -3.668
CIS S S ST 0.000 4.570 -7.612 -2.965
CIS O9 O OS 0.000 4.813 -8.579 -3.978
CIS O8 O OS 0.000 5.344 -7.446 -1.785
CIS O10 O OH1 0.000 3.144 -7.856 -2.494
CIS H10 H H 0.000 2.956 -8.665 -2.031
CIS C44 C CH1 0.000 3.597 -4.110 -3.169
CIS H44 H H 0.000 4.010 -3.737 -4.117
CIS O3 O OH1 0.000 2.259 -4.568 -3.376
CIS HO3 H H 0.000 1.716 -3.839 -3.703
CIS C2 C CH1 0.000 2.364 0.804 -3.277
CIS H2 H H 0.000 2.276 0.052 -4.073
CIS O1 O OH1 0.000 3.736 1.169 -3.115
CIS HO1 H H 0.000 3.806 1.877 -2.460
CIS C3 C C1 0.000 1.560 2.024 -3.648
CIS H3 H H 0.000 0.488 1.957 -3.732
CIS C4 C C1 0.000 2.165 3.165 -3.868
CIS H4 H H 0.000 3.237 3.232 -3.783
CIS C5 C CH2 0.000 1.362 4.385 -4.239
CIS H51 H H 0.000 0.297 4.147 -4.190
CIS H52 H H 0.000 1.618 4.693 -5.254
CIS C6 C CH2 0.000 1.678 5.520 -3.263
CIS H61 H H 0.000 2.743 5.755 -3.313
CIS H62 H H 0.000 1.422 5.209 -2.249
CIS C7 C CH2 0.000 0.862 6.759 -3.640
CIS H71 H H 0.000 -0.202 6.521 -3.591
CIS H72 H H 0.000 1.119 7.067 -4.656
CIS C8 C CH2 0.000 1.178 7.894 -2.665
CIS H81 H H 0.000 2.243 8.130 -2.714
CIS H82 H H 0.000 0.922 7.583 -1.650
CIS C9 C CH2 0.000 0.363 9.132 -3.041
CIS H91 H H 0.000 -0.702 8.894 -2.992
CIS H92 H H 0.000 0.619 9.441 -4.057
CIS C10 C CH2 0.000 0.679 10.268 -2.066
CIS H101 H H 0.000 1.744 10.503 -2.116
CIS H102 H H 0.000 0.423 9.956 -1.051
CIS C11 C CH2 0.000 -0.137 11.506 -2.443
CIS H111 H H 0.000 -1.202 11.269 -2.394
CIS H112 H H 0.000 0.120 11.816 -3.458
CIS C12 C CH2 0.000 0.180 12.641 -1.467
CIS H121 H H 0.000 1.245 12.877 -1.516
CIS H122 H H 0.000 -0.077 12.330 -0.452
CIS C13 C CH2 0.000 -0.636 13.880 -1.844
CIS H131 H H 0.000 -1.701 13.642 -1.795
CIS H132 H H 0.000 -0.379 14.189 -2.859
CIS C14 C CH2 0.000 -0.320 15.015 -0.868
CIS H141 H H 0.000 0.745 15.251 -0.917
CIS H142 H H 0.000 -0.576 14.705 0.147
CIS C15 C CH2 0.000 -1.136 16.253 -1.245
CIS H151 H H 0.000 -2.200 16.016 -1.197
CIS H152 H H 0.000 -0.879 16.562 -2.261
CIS C16 C CH2 0.000 -0.819 17.389 -0.269
CIS H161 H H 0.000 0.246 17.624 -0.318
CIS H162 H H 0.000 -1.076 17.078 0.746
CIS C17 C CH3 0.000 -1.635 18.627 -0.647
CIS H173 H H 0.000 -1.419 19.417 0.027
CIS H172 H H 0.000 -1.388 18.931 -1.632
CIS H171 H H 0.000 -2.670 18.401 -0.600
CIS C19 C CH2 0.000 -1.800 -0.790 -1.305
CIS H191 H H 0.000 -1.789 -1.804 -1.709
CIS H192 H H 0.000 -2.311 -0.126 -2.006
CIS C20 C CH2 0.000 -2.535 -0.782 0.037
CIS H201 H H 0.000 -2.544 0.233 0.439
CIS H202 H H 0.000 -2.021 -1.445 0.736
CIS C21 C CH2 0.000 -3.972 -1.265 -0.165
CIS H211 H H 0.000 -3.960 -2.279 -0.569
CIS H212 H H 0.000 -4.483 -0.601 -0.866
CIS C22 C CH2 0.000 -4.706 -1.256 1.177
CIS H221 H H 0.000 -4.716 -0.241 1.580
CIS H222 H H 0.000 -4.193 -1.919 1.876
CIS C23 C CH2 0.000 -6.143 -1.739 0.975
CIS H231 H H 0.000 -6.132 -2.754 0.572
CIS H232 H H 0.000 -6.655 -1.076 0.275
CIS C24 C CH2 0.000 -6.878 -1.731 2.317
CIS H241 H H 0.000 -6.887 -0.716 2.720
CIS H242 H H 0.000 -6.365 -2.395 3.017
CIS C25 C CH2 0.000 -8.315 -2.213 2.116
CIS H251 H H 0.000 -8.305 -3.228 1.712
CIS H252 H H 0.000 -8.826 -1.549 1.415
CIS C26 C CH2 0.000 -9.050 -2.205 3.458
CIS H261 H H 0.000 -9.059 -1.190 3.860
CIS H262 H H 0.000 -8.537 -2.868 4.157
CIS C27 C CH2 0.000 -10.487 -2.688 3.256
CIS H271 H H 0.000 -10.476 -3.703 2.852
CIS H272 H H 0.000 -10.999 -2.024 2.556
CIS C28 C CH2 0.000 -11.221 -2.679 4.599
CIS H281 H H 0.000 -11.230 -1.665 5.002
CIS H282 H H 0.000 -10.708 -3.343 5.298
CIS C29 C CH2 0.000 -12.659 -3.163 4.396
CIS H291 H H 0.000 -12.649 -4.178 3.993
CIS H292 H H 0.000 -13.171 -2.499 3.696
CIS C30 C CH2 0.000 -13.393 -3.153 5.739
CIS H301 H H 0.000 -13.402 -2.138 6.142
CIS H302 H H 0.000 -12.880 -3.816 6.439
CIS C31 C CH2 0.000 -14.831 -3.637 5.537
CIS H311 H H 0.000 -14.820 -4.651 5.133
CIS H312 H H 0.000 -15.343 -2.973 4.837
CIS C32 C C1 0.000 -15.554 -3.628 6.860
CIS H32 H H 0.000 -15.131 -4.139 7.708
CIS C33 C C1 0.000 -16.698 -3.000 6.976
CIS H33 H H 0.000 -17.158 -2.894 7.944
CIS C34 C CH2 0.000 -17.370 -2.425 5.757
CIS H341 H H 0.000 -16.824 -2.733 4.862
CIS H342 H H 0.000 -17.371 -1.335 5.823
CIS C35 C CH2 0.000 -18.810 -2.935 5.680
CIS H351 H H 0.000 -19.353 -2.626 6.575
CIS H352 H H 0.000 -18.806 -4.025 5.615
CIS C36 C CH2 0.000 -19.492 -2.351 4.441
CIS H361 H H 0.000 -18.947 -2.659 3.546
CIS H362 H H 0.000 -19.494 -1.261 4.507
CIS C37 C CH2 0.000 -20.932 -2.862 4.364
CIS H371 H H 0.000 -21.475 -2.554 5.260
CIS H372 H H 0.000 -20.927 -3.952 4.299
CIS C38 C CH2 0.000 -21.615 -2.279 3.125
CIS H381 H H 0.000 -21.070 -2.587 2.231
CIS H382 H H 0.000 -21.617 -1.189 3.191
CIS C39 C CH2 0.000 -23.055 -2.789 3.048
CIS H391 H H 0.000 -23.598 -2.480 3.944
CIS H392 H H 0.000 -23.051 -3.879 2.984
CIS C40 C CH2 0.000 -23.737 -2.205 1.809
CIS H401 H H 0.000 -23.192 -2.514 0.915
CIS H402 H H 0.000 -23.740 -1.115 1.875
CIS C41 C CH3 0.000 -25.177 -2.716 1.732
CIS H413 H H 0.000 -25.709 -2.418 2.600
CIS H412 H H 0.000 -25.653 -2.314 0.874
CIS H411 H H 0.000 -25.177 -3.775 1.668
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
CIS O2 n/a C18 START
CIS C18 O2 C19 .
CIS N C18 C1 .
CIS HN N . .
CIS C1 N C2 .
CIS H1 C1 . .
CIS C C1 O .
CIS H1A C . .
CIS H2A C . .
CIS O C C43 .
CIS C43 O O6 .
CIS H43 C43 . .
CIS O6 C43 C47 .
CIS C47 O6 C46 .
CIS H47 C47 . .
CIS C48 C47 O7 .
CIS H481 C48 . .
CIS H482 C48 . .
CIS O7 C48 HO7 .
CIS HO7 O7 . .
CIS C46 C47 C45 .
CIS H46 C46 . .
CIS O5 C46 HO5 .
CIS HO5 O5 . .
CIS C45 C46 C44 .
CIS H45 C45 . .
CIS O4 C45 S .
CIS S O4 O10 .
CIS O9 S . .
CIS O8 S . .
CIS O10 S H10 .
CIS H10 O10 . .
CIS C44 C45 O3 .
CIS H44 C44 . .
CIS O3 C44 HO3 .
CIS HO3 O3 . .
CIS C2 C1 C3 .
CIS H2 C2 . .
CIS O1 C2 HO1 .
CIS HO1 O1 . .
CIS C3 C2 C4 .
CIS H3 C3 . .
CIS C4 C3 C5 .
CIS H4 C4 . .
CIS C5 C4 C6 .
CIS H51 C5 . .
CIS H52 C5 . .
CIS C6 C5 C7 .
CIS H61 C6 . .
CIS H62 C6 . .
CIS C7 C6 C8 .
CIS H71 C7 . .
CIS H72 C7 . .
CIS C8 C7 C9 .
CIS H81 C8 . .
CIS H82 C8 . .
CIS C9 C8 C10 .
CIS H91 C9 . .
CIS H92 C9 . .
CIS C10 C9 C11 .
CIS H101 C10 . .
CIS H102 C10 . .
CIS C11 C10 C12 .
CIS H111 C11 . .
CIS H112 C11 . .
CIS C12 C11 C13 .
CIS H121 C12 . .
CIS H122 C12 . .
CIS C13 C12 C14 .
CIS H131 C13 . .
CIS H132 C13 . .
CIS C14 C13 C15 .
CIS H141 C14 . .
CIS H142 C14 . .
CIS C15 C14 C16 .
CIS H151 C15 . .
CIS H152 C15 . .
CIS C16 C15 C17 .
CIS H161 C16 . .
CIS H162 C16 . .
CIS C17 C16 H171 .
CIS H173 C17 . .
CIS H172 C17 . .
CIS H171 C17 . .
CIS C19 C18 C20 .
CIS H191 C19 . .
CIS H192 C19 . .
CIS C20 C19 C21 .
CIS H201 C20 . .
CIS H202 C20 . .
CIS C21 C20 C22 .
CIS H211 C21 . .
CIS H212 C21 . .
CIS C22 C21 C23 .
CIS H221 C22 . .
CIS H222 C22 . .
CIS C23 C22 C24 .
CIS H231 C23 . .
CIS H232 C23 . .
CIS C24 C23 C25 .
CIS H241 C24 . .
CIS H242 C24 . .
CIS C25 C24 C26 .
CIS H251 C25 . .
CIS H252 C25 . .
CIS C26 C25 C27 .
CIS H261 C26 . .
CIS H262 C26 . .
CIS C27 C26 C28 .
CIS H271 C27 . .
CIS H272 C27 . .
CIS C28 C27 C29 .
CIS H281 C28 . .
CIS H282 C28 . .
CIS C29 C28 C30 .
CIS H291 C29 . .
CIS H292 C29 . .
CIS C30 C29 C31 .
CIS H301 C30 . .
CIS H302 C30 . .
CIS C31 C30 C32 .
CIS H311 C31 . .
CIS H312 C31 . .
CIS C32 C31 C33 .
CIS H32 C32 . .
CIS C33 C32 C34 .
CIS H33 C33 . .
CIS C34 C33 C35 .
CIS H341 C34 . .
CIS H342 C34 . .
CIS C35 C34 C36 .
CIS H351 C35 . .
CIS H352 C35 . .
CIS C36 C35 C37 .
CIS H361 C36 . .
CIS H362 C36 . .
CIS C37 C36 C38 .
CIS H371 C37 . .
CIS H372 C37 . .
CIS C38 C37 C39 .
CIS H381 C38 . .
CIS H382 C38 . .
CIS C39 C38 C40 .
CIS H391 C39 . .
CIS H392 C39 . .
CIS C40 C39 C41 .
CIS H401 C40 . .
CIS H402 C40 . .
CIS C41 C40 H411 .
CIS H413 C41 . .
CIS H412 C41 . .
CIS H411 C41 . END
CIS C43 C44 . 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
CIS C17 C16 single 1.513 0.020
CIS H171 C17 single 1.059 0.020
CIS H172 C17 single 1.059 0.020
CIS H173 C17 single 1.059 0.020
CIS C16 C15 single 1.524 0.020
CIS H161 C16 single 1.092 0.020
CIS H162 C16 single 1.092 0.020
CIS C15 C14 single 1.524 0.020
CIS H151 C15 single 1.092 0.020
CIS H152 C15 single 1.092 0.020
CIS C14 C13 single 1.524 0.020
CIS H141 C14 single 1.092 0.020
CIS H142 C14 single 1.092 0.020
CIS C13 C12 single 1.524 0.020
CIS H131 C13 single 1.092 0.020
CIS H132 C13 single 1.092 0.020
CIS C12 C11 single 1.524 0.020
CIS H121 C12 single 1.092 0.020
CIS H122 C12 single 1.092 0.020
CIS C11 C10 single 1.524 0.020
CIS H111 C11 single 1.092 0.020
CIS H112 C11 single 1.092 0.020
CIS C10 C9 single 1.524 0.020
CIS H101 C10 single 1.092 0.020
CIS H102 C10 single 1.092 0.020
CIS C9 C8 single 1.524 0.020
CIS H91 C9 single 1.092 0.020
CIS H92 C9 single 1.092 0.020
CIS C8 C7 single 1.524 0.020
CIS H81 C8 single 1.092 0.020
CIS H82 C8 single 1.092 0.020
CIS C7 C6 single 1.524 0.020
CIS H71 C7 single 1.092 0.020
CIS H72 C7 single 1.092 0.020
CIS C6 C5 single 1.524 0.020
CIS H61 C6 single 1.092 0.020
CIS H62 C6 single 1.092 0.020
CIS C5 C4 single 1.510 0.020
CIS H51 C5 single 1.092 0.020
CIS H52 C5 single 1.092 0.020
CIS C4 C3 double 1.330 0.020
CIS H4 C4 single 1.077 0.020
CIS C3 C2 single 1.510 0.020
CIS H3 C3 single 1.077 0.020
CIS O1 C2 single 1.432 0.020
CIS C2 C1 single 1.524 0.020
CIS H2 C2 single 1.099 0.020
CIS HO1 O1 single 0.967 0.020
CIS C C1 single 1.524 0.020
CIS C1 N single 1.450 0.020
CIS H1 C1 single 1.099 0.020
CIS O C single 1.426 0.020
CIS H1A C single 1.092 0.020
CIS H2A C single 1.092 0.020
CIS C43 O single 1.426 0.020
CIS C43 C44 single 1.524 0.020
CIS O6 C43 single 1.426 0.020
CIS H43 C43 single 1.099 0.020
CIS O3 C44 single 1.432 0.020
CIS C44 C45 single 1.524 0.020
CIS H44 C44 single 1.099 0.020
CIS HO3 O3 single 0.967 0.020
CIS C47 O6 single 1.426 0.020
CIS C48 C47 single 1.524 0.020
CIS C46 C47 single 1.524 0.020
CIS H47 C47 single 1.099 0.020
CIS O7 C48 single 1.432 0.020
CIS H481 C48 single 1.092 0.020
CIS H482 C48 single 1.092 0.020
CIS HO7 O7 single 0.967 0.020
CIS O5 C46 single 1.432 0.020
CIS C45 C46 single 1.524 0.020
CIS H46 C46 single 1.099 0.020
CIS HO5 O5 single 0.967 0.020
CIS O4 C45 single 1.426 0.020
CIS H45 C45 single 1.099 0.020
CIS S O4 single 1.535 0.020
CIS O10 S single 1.635 0.020
CIS O9 S double 1.436 0.020
CIS O8 S double 1.436 0.020
CIS H10 O10 single 0.967 0.020
CIS N C18 single 1.330 0.020
CIS HN N single 1.010 0.020
CIS C18 O2 double 1.220 0.020
CIS C19 C18 single 1.510 0.020
CIS C20 C19 single 1.524 0.020
CIS H191 C19 single 1.092 0.020
CIS H192 C19 single 1.092 0.020
CIS C21 C20 single 1.524 0.020
CIS H201 C20 single 1.092 0.020
CIS H202 C20 single 1.092 0.020
CIS C22 C21 single 1.524 0.020
CIS H211 C21 single 1.092 0.020
CIS H212 C21 single 1.092 0.020
CIS C23 C22 single 1.524 0.020
CIS H221 C22 single 1.092 0.020
CIS H222 C22 single 1.092 0.020
CIS C24 C23 single 1.524 0.020
CIS H231 C23 single 1.092 0.020
CIS H232 C23 single 1.092 0.020
CIS C25 C24 single 1.524 0.020
CIS H241 C24 single 1.092 0.020
CIS H242 C24 single 1.092 0.020
CIS C26 C25 single 1.524 0.020
CIS H251 C25 single 1.092 0.020
CIS H252 C25 single 1.092 0.020
CIS C27 C26 single 1.524 0.020
CIS H261 C26 single 1.092 0.020
CIS H262 C26 single 1.092 0.020
CIS C28 C27 single 1.524 0.020
CIS H271 C27 single 1.092 0.020
CIS H272 C27 single 1.092 0.020
CIS C29 C28 single 1.524 0.020
CIS H281 C28 single 1.092 0.020
CIS H282 C28 single 1.092 0.020
CIS C30 C29 single 1.524 0.020
CIS H291 C29 single 1.092 0.020
CIS H292 C29 single 1.092 0.020
CIS C31 C30 single 1.524 0.020
CIS H301 C30 single 1.092 0.020
CIS H302 C30 single 1.092 0.020
CIS C32 C31 single 1.510 0.020
CIS H311 C31 single 1.092 0.020
CIS H312 C31 single 1.092 0.020
CIS C33 C32 double 1.330 0.020
CIS H32 C32 single 1.077 0.020
CIS C34 C33 single 1.510 0.020
CIS H33 C33 single 1.077 0.020
CIS C35 C34 single 1.524 0.020
CIS H341 C34 single 1.092 0.020
CIS H342 C34 single 1.092 0.020
CIS C36 C35 single 1.524 0.020
CIS H351 C35 single 1.092 0.020
CIS H352 C35 single 1.092 0.020
CIS C37 C36 single 1.524 0.020
CIS H361 C36 single 1.092 0.020
CIS H362 C36 single 1.092 0.020
CIS C38 C37 single 1.524 0.020
CIS H371 C37 single 1.092 0.020
CIS H372 C37 single 1.092 0.020
CIS C39 C38 single 1.524 0.020
CIS H381 C38 single 1.092 0.020
CIS H382 C38 single 1.092 0.020
CIS C40 C39 single 1.524 0.020
CIS H391 C39 single 1.092 0.020
CIS H392 C39 single 1.092 0.020
CIS C41 C40 single 1.513 0.020
CIS H401 C40 single 1.092 0.020
CIS H402 C40 single 1.092 0.020
CIS H411 C41 single 1.059 0.020
CIS H412 C41 single 1.059 0.020
CIS H413 C41 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
CIS O2 C18 N 123.000 3.000
CIS O2 C18 C19 120.500 3.000
CIS N C18 C19 116.500 3.000
CIS C18 N HN 120.000 3.000
CIS C18 N C1 121.500 3.000
CIS HN N C1 118.500 3.000
CIS N C1 H1 108.550 3.000
CIS N C1 C 110.000 3.000
CIS N C1 C2 110.000 3.000
CIS H1 C1 C 108.340 3.000
CIS H1 C1 C2 108.340 3.000
CIS C C1 C2 111.000 3.000
CIS C1 C H1A 109.470 3.000
CIS C1 C H2A 109.470 3.000
CIS C1 C O 109.470 3.000
CIS H1A C H2A 107.900 3.000
CIS H1A C O 109.470 3.000
CIS H2A C O 109.470 3.000
CIS C O C43 111.800 3.000
CIS O C43 H43 109.470 3.000
CIS O C43 O6 109.470 3.000
CIS O C43 C44 109.470 3.000
CIS H43 C43 O6 109.470 3.000
CIS H43 C43 C44 108.340 3.000
CIS O6 C43 C44 109.470 3.000
CIS C43 O6 C47 111.800 3.000
CIS O6 C47 H47 109.470 3.000
CIS O6 C47 C48 109.470 3.000
CIS O6 C47 C46 109.470 3.000
CIS H47 C47 C48 108.340 3.000
CIS H47 C47 C46 108.340 3.000
CIS C48 C47 C46 111.000 3.000
CIS C47 C48 H481 109.470 3.000
CIS C47 C48 H482 109.470 3.000
CIS C47 C48 O7 109.470 3.000
CIS H481 C48 H482 107.900 3.000
CIS H481 C48 O7 109.470 3.000
CIS H482 C48 O7 109.470 3.000
CIS C48 O7 HO7 109.470 3.000
CIS C47 C46 H46 108.340 3.000
CIS C47 C46 O5 109.470 3.000
CIS C47 C46 C45 111.000 3.000
CIS H46 C46 O5 109.470 3.000
CIS H46 C46 C45 108.340 3.000
CIS O5 C46 C45 109.470 3.000
CIS C46 O5 HO5 109.470 3.000
CIS C46 C45 H45 108.340 3.000
CIS C46 C45 O4 109.470 3.000
CIS C46 C45 C44 111.000 3.000
CIS H45 C45 O4 109.470 3.000
CIS H45 C45 C44 108.340 3.000
CIS O4 C45 C44 109.470 3.000
CIS C45 O4 S 120.000 3.000
CIS O4 S O9 109.500 3.000
CIS O4 S O8 109.500 3.000
CIS O4 S O10 109.500 3.000
CIS O9 S O8 109.500 3.000
CIS O9 S O10 109.500 3.000
CIS O8 S O10 109.500 3.000
CIS S O10 H10 120.000 3.000
CIS C45 C44 H44 108.340 3.000
CIS C45 C44 O3 109.470 3.000
CIS C45 C44 C43 111.000 3.000
CIS H44 C44 O3 109.470 3.000
CIS H44 C44 C43 108.340 3.000
CIS O3 C44 C43 109.470 3.000
CIS C44 O3 HO3 109.470 3.000
CIS C1 C2 H2 108.340 3.000
CIS C1 C2 O1 109.470 3.000
CIS C1 C2 C3 109.470 3.000
CIS H2 C2 O1 109.470 3.000
CIS H2 C2 C3 108.810 3.000
CIS O1 C2 C3 109.470 3.000
CIS C2 O1 HO1 109.470 3.000
CIS C2 C3 H3 120.000 3.000
CIS C2 C3 C4 120.000 3.000
CIS H3 C3 C4 120.000 3.000
CIS C3 C4 H4 120.000 3.000
CIS C3 C4 C5 120.000 3.000
CIS H4 C4 C5 120.000 3.000
CIS C4 C5 H51 109.470 3.000
CIS C4 C5 H52 109.470 3.000
CIS C4 C5 C6 109.470 3.000
CIS H51 C5 H52 107.900 3.000
CIS H51 C5 C6 109.470 3.000
CIS H52 C5 C6 109.470 3.000
CIS C5 C6 H61 109.470 3.000
CIS C5 C6 H62 109.470 3.000
CIS C5 C6 C7 111.000 3.000
CIS H61 C6 H62 107.900 3.000
CIS H61 C6 C7 109.470 3.000
CIS H62 C6 C7 109.470 3.000
CIS C6 C7 H71 109.470 3.000
CIS C6 C7 H72 109.470 3.000
CIS C6 C7 C8 111.000 3.000
CIS H71 C7 H72 107.900 3.000
CIS H71 C7 C8 109.470 3.000
CIS H72 C7 C8 109.470 3.000
CIS C7 C8 H81 109.470 3.000
CIS C7 C8 H82 109.470 3.000
CIS C7 C8 C9 111.000 3.000
CIS H81 C8 H82 107.900 3.000
CIS H81 C8 C9 109.470 3.000
CIS H82 C8 C9 109.470 3.000
CIS C8 C9 H91 109.470 3.000
CIS C8 C9 H92 109.470 3.000
CIS C8 C9 C10 111.000 3.000
CIS H91 C9 H92 107.900 3.000
CIS H91 C9 C10 109.470 3.000
CIS H92 C9 C10 109.470 3.000
CIS C9 C10 H101 109.470 3.000
CIS C9 C10 H102 109.470 3.000
CIS C9 C10 C11 111.000 3.000
CIS H101 C10 H102 107.900 3.000
CIS H101 C10 C11 109.470 3.000
CIS H102 C10 C11 109.470 3.000
CIS C10 C11 H111 109.470 3.000
CIS C10 C11 H112 109.470 3.000
CIS C10 C11 C12 111.000 3.000
CIS H111 C11 H112 107.900 3.000
CIS H111 C11 C12 109.470 3.000
CIS H112 C11 C12 109.470 3.000
CIS C11 C12 H121 109.470 3.000
CIS C11 C12 H122 109.470 3.000
CIS C11 C12 C13 111.000 3.000
CIS H121 C12 H122 107.900 3.000
CIS H121 C12 C13 109.470 3.000
CIS H122 C12 C13 109.470 3.000
CIS C12 C13 H131 109.470 3.000
CIS C12 C13 H132 109.470 3.000
CIS C12 C13 C14 111.000 3.000
CIS H131 C13 H132 107.900 3.000
CIS H131 C13 C14 109.470 3.000
CIS H132 C13 C14 109.470 3.000
CIS C13 C14 H141 109.470 3.000
CIS C13 C14 H142 109.470 3.000
CIS C13 C14 C15 111.000 3.000
CIS H141 C14 H142 107.900 3.000
CIS H141 C14 C15 109.470 3.000
CIS H142 C14 C15 109.470 3.000
CIS C14 C15 H151 109.470 3.000
CIS C14 C15 H152 109.470 3.000
CIS C14 C15 C16 111.000 3.000
CIS H151 C15 H152 107.900 3.000
CIS H151 C15 C16 109.470 3.000
CIS H152 C15 C16 109.470 3.000
CIS C15 C16 H161 109.470 3.000
CIS C15 C16 H162 109.470 3.000
CIS C15 C16 C17 111.000 3.000
CIS H161 C16 H162 107.900 3.000
CIS H161 C16 C17 109.470 3.000
CIS H162 C16 C17 109.470 3.000
CIS C16 C17 H173 109.470 3.000
CIS C16 C17 H172 109.470 3.000
CIS C16 C17 H171 109.470 3.000
CIS H173 C17 H172 109.470 3.000
CIS H173 C17 H171 109.470 3.000
CIS H172 C17 H171 109.470 3.000
CIS C18 C19 H191 109.470 3.000
CIS C18 C19 H192 109.470 3.000
CIS C18 C19 C20 109.470 3.000
CIS H191 C19 H192 107.900 3.000
CIS H191 C19 C20 109.470 3.000
CIS H192 C19 C20 109.470 3.000
CIS C19 C20 H201 109.470 3.000
CIS C19 C20 H202 109.470 3.000
CIS C19 C20 C21 111.000 3.000
CIS H201 C20 H202 107.900 3.000
CIS H201 C20 C21 109.470 3.000
CIS H202 C20 C21 109.470 3.000
CIS C20 C21 H211 109.470 3.000
CIS C20 C21 H212 109.470 3.000
CIS C20 C21 C22 111.000 3.000
CIS H211 C21 H212 107.900 3.000
CIS H211 C21 C22 109.470 3.000
CIS H212 C21 C22 109.470 3.000
CIS C21 C22 H221 109.470 3.000
CIS C21 C22 H222 109.470 3.000
CIS C21 C22 C23 111.000 3.000
CIS H221 C22 H222 107.900 3.000
CIS H221 C22 C23 109.470 3.000
CIS H222 C22 C23 109.470 3.000
CIS C22 C23 H231 109.470 3.000
CIS C22 C23 H232 109.470 3.000
CIS C22 C23 C24 111.000 3.000
CIS H231 C23 H232 107.900 3.000
CIS H231 C23 C24 109.470 3.000
CIS H232 C23 C24 109.470 3.000
CIS C23 C24 H241 109.470 3.000
CIS C23 C24 H242 109.470 3.000
CIS C23 C24 C25 111.000 3.000
CIS H241 C24 H242 107.900 3.000
CIS H241 C24 C25 109.470 3.000
CIS H242 C24 C25 109.470 3.000
CIS C24 C25 H251 109.470 3.000
CIS C24 C25 H252 109.470 3.000
CIS C24 C25 C26 111.000 3.000
CIS H251 C25 H252 107.900 3.000
CIS H251 C25 C26 109.470 3.000
CIS H252 C25 C26 109.470 3.000
CIS C25 C26 H261 109.470 3.000
CIS C25 C26 H262 109.470 3.000
CIS C25 C26 C27 111.000 3.000
CIS H261 C26 H262 107.900 3.000
CIS H261 C26 C27 109.470 3.000
CIS H262 C26 C27 109.470 3.000
CIS C26 C27 H271 109.470 3.000
CIS C26 C27 H272 109.470 3.000
CIS C26 C27 C28 111.000 3.000
CIS H271 C27 H272 107.900 3.000
CIS H271 C27 C28 109.470 3.000
CIS H272 C27 C28 109.470 3.000
CIS C27 C28 H281 109.470 3.000
CIS C27 C28 H282 109.470 3.000
CIS C27 C28 C29 111.000 3.000
CIS H281 C28 H282 107.900 3.000
CIS H281 C28 C29 109.470 3.000
CIS H282 C28 C29 109.470 3.000
CIS C28 C29 H291 109.470 3.000
CIS C28 C29 H292 109.470 3.000
CIS C28 C29 C30 111.000 3.000
CIS H291 C29 H292 107.900 3.000
CIS H291 C29 C30 109.470 3.000
CIS H292 C29 C30 109.470 3.000
CIS C29 C30 H301 109.470 3.000
CIS C29 C30 H302 109.470 3.000
CIS C29 C30 C31 111.000 3.000
CIS H301 C30 H302 107.900 3.000
CIS H301 C30 C31 109.470 3.000
CIS H302 C30 C31 109.470 3.000
CIS C30 C31 H311 109.470 3.000
CIS C30 C31 H312 109.470 3.000
CIS C30 C31 C32 109.470 3.000
CIS H311 C31 H312 107.900 3.000
CIS H311 C31 C32 109.470 3.000
CIS H312 C31 C32 109.470 3.000
CIS C31 C32 H32 120.000 3.000
CIS C31 C32 C33 120.000 3.000
CIS H32 C32 C33 120.000 3.000
CIS C32 C33 H33 120.000 3.000
CIS C32 C33 C34 120.000 3.000
CIS H33 C33 C34 120.000 3.000
CIS C33 C34 H341 109.470 3.000
CIS C33 C34 H342 109.470 3.000
CIS C33 C34 C35 109.470 3.000
CIS H341 C34 H342 107.900 3.000
CIS H341 C34 C35 109.470 3.000
CIS H342 C34 C35 109.470 3.000
CIS C34 C35 H351 109.470 3.000
CIS C34 C35 H352 109.470 3.000
CIS C34 C35 C36 111.000 3.000
CIS H351 C35 H352 107.900 3.000
CIS H351 C35 C36 109.470 3.000
CIS H352 C35 C36 109.470 3.000
CIS C35 C36 H361 109.470 3.000
CIS C35 C36 H362 109.470 3.000
CIS C35 C36 C37 111.000 3.000
CIS H361 C36 H362 107.900 3.000
CIS H361 C36 C37 109.470 3.000
CIS H362 C36 C37 109.470 3.000
CIS C36 C37 H371 109.470 3.000
CIS C36 C37 H372 109.470 3.000
CIS C36 C37 C38 111.000 3.000
CIS H371 C37 H372 107.900 3.000
CIS H371 C37 C38 109.470 3.000
CIS H372 C37 C38 109.470 3.000
CIS C37 C38 H381 109.470 3.000
CIS C37 C38 H382 109.470 3.000
CIS C37 C38 C39 111.000 3.000
CIS H381 C38 H382 107.900 3.000
CIS H381 C38 C39 109.470 3.000
CIS H382 C38 C39 109.470 3.000
CIS C38 C39 H391 109.470 3.000
CIS C38 C39 H392 109.470 3.000
CIS C38 C39 C40 111.000 3.000
CIS H391 C39 H392 107.900 3.000
CIS H391 C39 C40 109.470 3.000
CIS H392 C39 C40 109.470 3.000
CIS C39 C40 H401 109.470 3.000
CIS C39 C40 H402 109.470 3.000
CIS C39 C40 C41 111.000 3.000
CIS H401 C40 H402 107.900 3.000
CIS H401 C40 C41 109.470 3.000
CIS H402 C40 C41 109.470 3.000
CIS C40 C41 H413 109.470 3.000
CIS C40 C41 H412 109.470 3.000
CIS C40 C41 H411 109.470 3.000
CIS H413 C41 H412 109.470 3.000
CIS H413 C41 H411 109.470 3.000
CIS H412 C41 H411 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
CIS CONST_1 O2 C18 N C1 0.000 0.000 0
CIS var_1 C18 N C1 C2 -154.976 20.000 3
CIS var_2 N C1 C O 64.508 20.000 3
CIS var_3 C1 C O C43 179.998 20.000 1
CIS var_4 C O C43 O6 -64.911 20.000 1
CIS var_5 O C43 C44 C45 180.000 20.000 3
CIS var_6 O C43 O6 C47 180.000 20.000 1
CIS var_7 C43 O6 C47 C46 60.000 20.000 1
CIS var_8 O6 C47 C48 O7 64.975 20.000 3
CIS var_9 C47 C48 O7 HO7 179.979 20.000 1
CIS var_10 O6 C47 C46 C45 -60.000 20.000 3
CIS var_11 C47 C46 O5 HO5 59.998 20.000 1
CIS var_12 C47 C46 C45 C44 60.000 20.000 3
CIS var_13 C46 C45 O4 S 97.915 20.000 1
CIS var_14 C45 O4 S O10 72.101 20.000 1
CIS var_15 O4 S O10 H10 179.991 20.000 1
CIS var_16 C46 C45 C44 O3 180.000 20.000 3
CIS var_17 C45 C44 O3 HO3 -179.945 20.000 1
CIS var_18 N C1 C2 C3 64.039 20.000 3
CIS var_19 C1 C2 O1 HO1 -64.122 20.000 1
CIS var_20 C1 C2 C3 C4 125.013 20.000 1
CIS CONST_2 C2 C3 C4 C5 180.000 0.000 0
CIS var_21 C3 C4 C5 C6 124.986 20.000 1
CIS var_22 C4 C5 C6 C7 179.989 20.000 3
CIS var_23 C5 C6 C7 C8 180.000 20.000 3
CIS var_24 C6 C7 C8 C9 -179.993 20.000 3
CIS var_25 C7 C8 C9 C10 180.000 20.000 3
CIS var_26 C8 C9 C10 C11 179.993 20.000 3
CIS var_27 C9 C10 C11 C12 179.979 20.000 3
CIS var_28 C10 C11 C12 C13 179.986 20.000 3
CIS var_29 C11 C12 C13 C14 -179.993 20.000 3
CIS var_30 C12 C13 C14 C15 -179.993 20.000 3
CIS var_31 C13 C14 C15 C16 180.000 20.000 3
CIS var_32 C14 C15 C16 C17 179.993 20.000 3
CIS var_33 C15 C16 C17 H171 60.004 20.000 3
CIS var_34 O2 C18 C19 C20 0.036 20.000 3
CIS var_35 C18 C19 C20 C21 -179.988 20.000 3
CIS var_36 C19 C20 C21 C22 180.000 20.000 3
CIS var_37 C20 C21 C22 C23 180.000 20.000 3
CIS var_38 C21 C22 C23 C24 180.000 20.000 3
CIS var_39 C22 C23 C24 C25 179.961 20.000 3
CIS var_40 C23 C24 C25 C26 180.000 20.000 3
CIS var_41 C24 C25 C26 C27 -179.961 20.000 3
CIS var_42 C25 C26 C27 C28 179.988 20.000 3
CIS var_43 C26 C27 C28 C29 179.988 20.000 3
CIS var_44 C27 C28 C29 C30 -179.961 20.000 3
CIS var_45 C28 C29 C30 C31 180.000 20.000 3
CIS var_46 C29 C30 C31 C32 179.955 20.000 3
CIS var_47 C30 C31 C32 C33 126.915 20.000 1
CIS CONST_3 C31 C32 C33 C34 7.185 0.000 0
CIS var_48 C32 C33 C34 C35 126.931 20.000 1
CIS var_49 C33 C34 C35 C36 -179.980 20.000 3
CIS var_50 C34 C35 C36 C37 179.967 20.000 3
CIS var_51 C35 C36 C37 C38 179.987 20.000 3
CIS var_52 C36 C37 C38 C39 -179.967 20.000 3
CIS var_53 C37 C38 C39 C40 -179.987 20.000 3
CIS var_54 C38 C39 C40 C41 179.967 20.000 3
CIS var_55 C39 C40 C41 H411 -60.001 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
CIS chir_01 C2 C3 O1 C1 negativ
CIS chir_02 C1 C2 C N positiv
CIS chir_03 C43 O C44 O6 negativ
CIS chir_04 C44 C43 O3 C45 positiv
CIS chir_05 C47 O6 C48 C46 positiv
CIS chir_06 C46 C47 O5 C45 positiv
CIS chir_07 C45 C44 C46 O4 positiv
CIS chir_08 S O4 O10 O9 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
CIS plan-1 C4 0.020
CIS plan-1 C5 0.020
CIS plan-1 C3 0.020
CIS plan-1 H4 0.020
CIS plan-1 C2 0.020
CIS plan-1 H3 0.020
CIS plan-2 N 0.020
CIS plan-2 C1 0.020
CIS plan-2 C18 0.020
CIS plan-2 HN 0.020
CIS plan-3 C18 0.020
CIS plan-3 N 0.020
CIS plan-3 O2 0.020
CIS plan-3 C19 0.020
CIS plan-3 HN 0.020
CIS plan-4 C32 0.020
CIS plan-4 C31 0.020
CIS plan-4 C33 0.020
CIS plan-4 H32 0.020
CIS plan-4 C34 0.020
CIS plan-4 H33 0.020
# ------------------------------------------------------
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