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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
PS2 PS2 'O-[{[(2R)-2-{[(9S,10S)-9,10-DIBROMOO' non-polymer 128 54 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PS2
#
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
PS2 O11 O O -0.500 0.000 0.000 0.000
PS2 C11 C C 0.000 -0.940 -0.198 -0.801
PS2 C12 C CH2 0.000 -0.912 0.436 -2.168
PS2 H121 H H 0.000 -1.784 1.082 -2.286
PS2 H122 H H 0.000 -0.932 -0.344 -2.931
PS2 C13 C CH2 0.000 0.363 1.267 -2.318
PS2 H131 H H 0.000 1.234 0.619 -2.198
PS2 H132 H H 0.000 0.382 2.046 -1.553
PS2 C14 C CH2 0.000 0.392 1.911 -3.705
PS2 H141 H H 0.000 -0.480 2.557 -3.824
PS2 H142 H H 0.000 0.372 1.130 -4.468
PS2 C15 C CH2 0.000 1.669 2.741 -3.856
PS2 H151 H H 0.000 2.540 2.093 -3.737
PS2 H152 H H 0.000 1.688 3.520 -3.091
PS2 C16 C CH2 0.000 1.696 3.386 -5.244
PS2 H161 H H 0.000 0.824 4.033 -5.361
PS2 H162 H H 0.000 1.675 2.606 -6.007
PS2 C17 C CH2 0.000 2.973 4.215 -5.395
PS2 H171 H H 0.000 3.843 3.567 -5.275
PS2 H172 H H 0.000 2.993 4.994 -4.630
PS2 C18 C CH2 0.000 3.001 4.860 -6.782
PS2 H181 H H 0.000 2.129 5.507 -6.901
PS2 H182 H H 0.000 2.981 4.080 -7.546
PS2 C19 C CH2 0.000 4.278 5.691 -6.933
PS2 H191 H H 0.000 5.149 5.043 -6.813
PS2 H192 H H 0.000 4.297 6.470 -6.168
PS2 C20 C CH2 0.000 4.305 6.335 -8.320
PS2 H201 H H 0.000 3.433 6.981 -8.438
PS2 H202 H H 0.000 4.285 5.554 -9.083
PS2 C21 C CH2 0.000 5.582 7.165 -8.471
PS2 H211 H H 0.000 6.453 6.517 -8.352
PS2 H212 H H 0.000 5.601 7.944 -7.706
PS2 C22 C CH2 0.000 5.610 7.810 -9.859
PS2 H221 H H 0.000 4.738 8.456 -9.977
PS2 H222 H H 0.000 5.589 7.030 -10.622
PS2 C23 C CH2 0.000 6.886 8.640 -10.010
PS2 H231 H H 0.000 7.757 7.992 -9.890
PS2 H232 H H 0.000 6.906 9.419 -9.245
PS2 C24 C CH2 0.000 6.914 9.284 -11.396
PS2 H241 H H 0.000 6.042 9.930 -11.514
PS2 H242 H H 0.000 6.894 8.504 -12.160
PS2 C25 C CH2 0.000 8.191 10.114 -11.548
PS2 H251 H H 0.000 9.062 9.467 -11.428
PS2 H252 H H 0.000 8.210 10.894 -10.783
PS2 C26 C CH3 0.000 8.219 10.758 -12.935
PS2 H263 H H 0.000 8.201 10.003 -13.680
PS2 H262 H H 0.000 7.374 11.387 -13.054
PS2 H261 H H 0.000 9.102 11.335 -13.043
PS2 O3 O O2 -0.500 -1.903 -0.924 -0.468
PS2 C3 C CH2 0.000 -2.000 -1.588 0.873
PS2 H31 H H 0.000 -1.980 -0.808 1.637
PS2 H32 H H 0.000 -1.128 -2.235 0.992
PS2 C2 C CH1 0.000 -3.277 -2.419 1.025
PS2 H2 H H 0.000 -3.227 -2.969 1.975
PS2 C1 C CH2 0.000 -3.365 -3.430 -0.121
PS2 H11 H H 0.000 -4.317 -3.962 -0.063
PS2 H12 H H 0.000 -2.544 -4.145 -0.038
PS2 O3P O O2 0.000 -3.276 -2.744 -1.370
PS2 P P P 0.000 -3.376 -3.864 -2.524
PS2 O2P O OP -0.500 -4.717 -4.497 -2.483
PS2 O4P O O2 0.000 -3.151 -3.174 -3.962
PS2 C4 C CH2 0.000 -3.133 -4.228 -4.926
PS2 H41 H H 0.000 -4.083 -4.764 -4.897
PS2 H42 H H 0.000 -2.319 -4.918 -4.695
PS2 C5 C CH1 0.000 -2.922 -3.637 -6.322
PS2 H5 H H 0.000 -2.010 -3.024 -6.326
PS2 N5 N NH2 0.000 -4.076 -2.802 -6.680
PS2 HN52 H H 0.000 -4.804 -2.617 -6.001
PS2 HN51 H H 0.000 -4.151 -2.406 -7.610
PS2 C6 C C 0.000 -2.780 -4.755 -7.324
PS2 O6 O OC -0.500 -1.687 -5.351 -7.445
PS2 O7 O OC -0.500 -3.755 -5.086 -8.034
PS2 O1P O OP -0.500 -2.334 -4.895 -2.303
PS2 O2 O O2 -0.500 -4.508 -1.563 1.031
PS2 C31 C C 0.000 -5.547 -1.867 1.659
PS2 O31 O O -0.500 -5.588 -2.928 2.320
PS2 C32 C CH2 0.000 -6.745 -0.957 1.618
PS2 H321 H H 0.000 -7.083 -0.847 0.585
PS2 H322 H H 0.000 -6.472 0.022 2.017
PS2 C33 C CH2 0.000 -7.871 -1.557 2.463
PS2 H331 H H 0.000 -7.531 -1.667 3.495
PS2 H332 H H 0.000 -8.142 -2.536 2.064
PS2 C34 C CH2 0.000 -9.089 -0.632 2.422
PS2 H341 H H 0.000 -9.427 -0.521 1.389
PS2 H342 H H 0.000 -8.815 0.348 2.820
PS2 C35 C CH2 0.000 -10.215 -1.232 3.267
PS2 H351 H H 0.000 -9.875 -1.343 4.299
PS2 H352 H H 0.000 -10.486 -2.211 2.867
PS2 C36 C CH2 0.000 -11.432 -0.306 3.226
PS2 H361 H H 0.000 -11.770 -0.195 2.194
PS2 H362 H H 0.000 -11.159 0.672 3.625
PS2 C37 C CH2 0.000 -12.558 -0.908 4.071
PS2 H371 H H 0.000 -12.218 -1.018 5.103
PS2 H372 H H 0.000 -12.829 -1.887 3.672
PS2 C38 C CH2 0.000 -13.776 0.018 4.030
PS2 H381 H H 0.000 -14.114 0.128 2.997
PS2 H382 H H 0.000 -13.502 0.997 4.428
PS2 C39 C CH1 0.000 -14.901 -0.582 4.874
PS2 H39 H H 0.000 -14.532 -0.776 5.891
PS2 BR1 BR BR 0.000 -15.501 -2.269 4.063
PS2 C40 C CH1 0.000 -16.073 0.400 4.936
PS2 H40 H H 0.000 -15.737 1.343 5.390
PS2 BR2 BR BR 0.000 -16.732 0.746 3.116
PS2 C41 C CH2 0.000 -17.197 -0.200 5.780
PS2 H411 H H 0.000 -16.807 -0.475 6.763
PS2 H412 H H 0.000 -17.589 -1.090 5.284
PS2 C42 C CH2 0.000 -18.317 0.829 5.945
PS2 H421 H H 0.000 -18.705 1.104 4.962
PS2 H422 H H 0.000 -17.923 1.718 6.441
PS2 C43 C CH2 0.000 -19.443 0.229 6.790
PS2 H431 H H 0.000 -19.052 -0.047 7.772
PS2 H432 H H 0.000 -19.835 -0.661 6.293
PS2 C44 C CH2 0.000 -20.562 1.259 6.955
PS2 H441 H H 0.000 -20.950 1.534 5.973
PS2 H442 H H 0.000 -20.167 2.148 7.451
PS2 C45 C CH2 0.000 -21.687 0.659 7.800
PS2 H451 H H 0.000 -21.296 0.384 8.782
PS2 H452 H H 0.000 -22.079 -0.231 7.303
PS2 C46 C CH2 0.000 -22.806 1.689 7.964
PS2 H461 H H 0.000 -23.195 1.964 6.981
PS2 H462 H H 0.000 -22.412 2.578 8.460
PS2 C47 C CH2 0.000 -23.932 1.088 8.809
PS2 H471 H H 0.000 -23.541 0.812 9.791
PS2 H472 H H 0.000 -24.325 0.199 8.312
PS2 C48 C CH3 0.000 -25.051 2.118 8.975
PS2 H483 H H 0.000 -25.432 2.387 8.022
PS2 H482 H H 0.000 -25.833 1.705 9.560
PS2 H481 H H 0.000 -24.672 2.983 9.457
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
PS2 O11 n/a C11 START
PS2 C11 O11 O3 .
PS2 C12 C11 C13 .
PS2 H121 C12 . .
PS2 H122 C12 . .
PS2 C13 C12 C14 .
PS2 H131 C13 . .
PS2 H132 C13 . .
PS2 C14 C13 C15 .
PS2 H141 C14 . .
PS2 H142 C14 . .
PS2 C15 C14 C16 .
PS2 H151 C15 . .
PS2 H152 C15 . .
PS2 C16 C15 C17 .
PS2 H161 C16 . .
PS2 H162 C16 . .
PS2 C17 C16 C18 .
PS2 H171 C17 . .
PS2 H172 C17 . .
PS2 C18 C17 C19 .
PS2 H181 C18 . .
PS2 H182 C18 . .
PS2 C19 C18 C20 .
PS2 H191 C19 . .
PS2 H192 C19 . .
PS2 C20 C19 C21 .
PS2 H201 C20 . .
PS2 H202 C20 . .
PS2 C21 C20 C22 .
PS2 H211 C21 . .
PS2 H212 C21 . .
PS2 C22 C21 C23 .
PS2 H221 C22 . .
PS2 H222 C22 . .
PS2 C23 C22 C24 .
PS2 H231 C23 . .
PS2 H232 C23 . .
PS2 C24 C23 C25 .
PS2 H241 C24 . .
PS2 H242 C24 . .
PS2 C25 C24 C26 .
PS2 H251 C25 . .
PS2 H252 C25 . .
PS2 C26 C25 H261 .
PS2 H263 C26 . .
PS2 H262 C26 . .
PS2 H261 C26 . .
PS2 O3 C11 C3 .
PS2 C3 O3 C2 .
PS2 H31 C3 . .
PS2 H32 C3 . .
PS2 C2 C3 O2 .
PS2 H2 C2 . .
PS2 C1 C2 O3P .
PS2 H11 C1 . .
PS2 H12 C1 . .
PS2 O3P C1 P .
PS2 P O3P O1P .
PS2 O2P P . .
PS2 O4P P C4 .
PS2 C4 O4P C5 .
PS2 H41 C4 . .
PS2 H42 C4 . .
PS2 C5 C4 C6 .
PS2 H5 C5 . .
PS2 N5 C5 HN51 .
PS2 HN52 N5 . .
PS2 HN51 N5 . .
PS2 C6 C5 O7 .
PS2 O6 C6 . .
PS2 O7 C6 . .
PS2 O1P P . .
PS2 O2 C2 C31 .
PS2 C31 O2 C32 .
PS2 O31 C31 . .
PS2 C32 C31 C33 .
PS2 H321 C32 . .
PS2 H322 C32 . .
PS2 C33 C32 C34 .
PS2 H331 C33 . .
PS2 H332 C33 . .
PS2 C34 C33 C35 .
PS2 H341 C34 . .
PS2 H342 C34 . .
PS2 C35 C34 C36 .
PS2 H351 C35 . .
PS2 H352 C35 . .
PS2 C36 C35 C37 .
PS2 H361 C36 . .
PS2 H362 C36 . .
PS2 C37 C36 C38 .
PS2 H371 C37 . .
PS2 H372 C37 . .
PS2 C38 C37 C39 .
PS2 H381 C38 . .
PS2 H382 C38 . .
PS2 C39 C38 C40 .
PS2 H39 C39 . .
PS2 BR1 C39 . .
PS2 C40 C39 C41 .
PS2 H40 C40 . .
PS2 BR2 C40 . .
PS2 C41 C40 C42 .
PS2 H411 C41 . .
PS2 H412 C41 . .
PS2 C42 C41 C43 .
PS2 H421 C42 . .
PS2 H422 C42 . .
PS2 C43 C42 C44 .
PS2 H431 C43 . .
PS2 H432 C43 . .
PS2 C44 C43 C45 .
PS2 H441 C44 . .
PS2 H442 C44 . .
PS2 C45 C44 C46 .
PS2 H451 C45 . .
PS2 H452 C45 . .
PS2 C46 C45 C47 .
PS2 H461 C46 . .
PS2 H462 C46 . .
PS2 C47 C46 C48 .
PS2 H471 C47 . .
PS2 H472 C47 . .
PS2 C48 C47 H481 .
PS2 H483 C48 . .
PS2 H482 C48 . .
PS2 H481 C48 . END
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
PS2 C48 C47 single 1.513 0.020
PS2 H481 C48 single 1.059 0.020
PS2 H482 C48 single 1.059 0.020
PS2 H483 C48 single 1.059 0.020
PS2 C47 C46 single 1.524 0.020
PS2 H471 C47 single 1.092 0.020
PS2 H472 C47 single 1.092 0.020
PS2 C46 C45 single 1.524 0.020
PS2 H461 C46 single 1.092 0.020
PS2 H462 C46 single 1.092 0.020
PS2 C45 C44 single 1.524 0.020
PS2 H451 C45 single 1.092 0.020
PS2 H452 C45 single 1.092 0.020
PS2 C44 C43 single 1.524 0.020
PS2 H441 C44 single 1.092 0.020
PS2 H442 C44 single 1.092 0.020
PS2 C43 C42 single 1.524 0.020
PS2 H431 C43 single 1.092 0.020
PS2 H432 C43 single 1.092 0.020
PS2 C42 C41 single 1.524 0.020
PS2 H421 C42 single 1.092 0.020
PS2 H422 C42 single 1.092 0.020
PS2 C41 C40 single 1.524 0.020
PS2 H411 C41 single 1.092 0.020
PS2 H412 C41 single 1.092 0.020
PS2 BR2 C40 single 2.015 0.020
PS2 C40 C39 single 1.524 0.020
PS2 H40 C40 single 1.099 0.020
PS2 BR1 C39 single 2.015 0.020
PS2 C39 C38 single 1.524 0.020
PS2 H39 C39 single 1.099 0.020
PS2 C38 C37 single 1.524 0.020
PS2 H381 C38 single 1.092 0.020
PS2 H382 C38 single 1.092 0.020
PS2 C37 C36 single 1.524 0.020
PS2 H371 C37 single 1.092 0.020
PS2 H372 C37 single 1.092 0.020
PS2 C36 C35 single 1.524 0.020
PS2 H361 C36 single 1.092 0.020
PS2 H362 C36 single 1.092 0.020
PS2 C35 C34 single 1.524 0.020
PS2 H351 C35 single 1.092 0.020
PS2 H352 C35 single 1.092 0.020
PS2 C34 C33 single 1.524 0.020
PS2 H341 C34 single 1.092 0.020
PS2 H342 C34 single 1.092 0.020
PS2 C33 C32 single 1.524 0.020
PS2 H331 C33 single 1.092 0.020
PS2 H332 C33 single 1.092 0.020
PS2 C32 C31 single 1.510 0.020
PS2 H321 C32 single 1.092 0.020
PS2 H322 C32 single 1.092 0.020
PS2 O31 C31 deloc 1.220 0.020
PS2 C31 O2 deloc 1.454 0.020
PS2 O2 C2 single 1.426 0.020
PS2 C1 C2 single 1.524 0.020
PS2 C2 C3 single 1.524 0.020
PS2 H2 C2 single 1.099 0.020
PS2 O3P C1 single 1.426 0.020
PS2 H11 C1 single 1.092 0.020
PS2 H12 C1 single 1.092 0.020
PS2 P O3P single 1.610 0.020
PS2 O1P P deloc 1.510 0.020
PS2 O2P P deloc 1.510 0.020
PS2 O4P P single 1.610 0.020
PS2 C4 O4P single 1.426 0.020
PS2 C5 C4 single 1.524 0.020
PS2 H41 C4 single 1.092 0.020
PS2 H42 C4 single 1.092 0.020
PS2 C6 C5 single 1.500 0.020
PS2 N5 C5 single 1.450 0.020
PS2 H5 C5 single 1.099 0.020
PS2 O7 C6 deloc 1.250 0.020
PS2 O6 C6 deloc 1.250 0.020
PS2 HN51 N5 single 1.010 0.020
PS2 HN52 N5 single 1.010 0.020
PS2 C3 O3 single 1.426 0.020
PS2 H31 C3 single 1.092 0.020
PS2 H32 C3 single 1.092 0.020
PS2 O3 C11 deloc 1.454 0.020
PS2 C11 O11 deloc 1.220 0.020
PS2 C12 C11 single 1.510 0.020
PS2 C13 C12 single 1.524 0.020
PS2 H121 C12 single 1.092 0.020
PS2 H122 C12 single 1.092 0.020
PS2 C14 C13 single 1.524 0.020
PS2 H131 C13 single 1.092 0.020
PS2 H132 C13 single 1.092 0.020
PS2 C15 C14 single 1.524 0.020
PS2 H141 C14 single 1.092 0.020
PS2 H142 C14 single 1.092 0.020
PS2 C16 C15 single 1.524 0.020
PS2 H151 C15 single 1.092 0.020
PS2 H152 C15 single 1.092 0.020
PS2 C17 C16 single 1.524 0.020
PS2 H161 C16 single 1.092 0.020
PS2 H162 C16 single 1.092 0.020
PS2 C18 C17 single 1.524 0.020
PS2 H171 C17 single 1.092 0.020
PS2 H172 C17 single 1.092 0.020
PS2 C19 C18 single 1.524 0.020
PS2 H181 C18 single 1.092 0.020
PS2 H182 C18 single 1.092 0.020
PS2 C20 C19 single 1.524 0.020
PS2 H191 C19 single 1.092 0.020
PS2 H192 C19 single 1.092 0.020
PS2 C21 C20 single 1.524 0.020
PS2 H201 C20 single 1.092 0.020
PS2 H202 C20 single 1.092 0.020
PS2 C22 C21 single 1.524 0.020
PS2 H211 C21 single 1.092 0.020
PS2 H212 C21 single 1.092 0.020
PS2 C23 C22 single 1.524 0.020
PS2 H221 C22 single 1.092 0.020
PS2 H222 C22 single 1.092 0.020
PS2 C24 C23 single 1.524 0.020
PS2 H231 C23 single 1.092 0.020
PS2 H232 C23 single 1.092 0.020
PS2 C25 C24 single 1.524 0.020
PS2 H241 C24 single 1.092 0.020
PS2 H242 C24 single 1.092 0.020
PS2 C26 C25 single 1.513 0.020
PS2 H251 C25 single 1.092 0.020
PS2 H252 C25 single 1.092 0.020
PS2 H261 C26 single 1.059 0.020
PS2 H262 C26 single 1.059 0.020
PS2 H263 C26 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
PS2 O11 C11 C12 120.500 3.000
PS2 O11 C11 O3 119.000 3.000
PS2 C12 C11 O3 120.000 3.000
PS2 C11 C12 H121 109.470 3.000
PS2 C11 C12 H122 109.470 3.000
PS2 C11 C12 C13 109.470 3.000
PS2 H121 C12 H122 107.900 3.000
PS2 H121 C12 C13 109.470 3.000
PS2 H122 C12 C13 109.470 3.000
PS2 C12 C13 H131 109.470 3.000
PS2 C12 C13 H132 109.470 3.000
PS2 C12 C13 C14 111.000 3.000
PS2 H131 C13 H132 107.900 3.000
PS2 H131 C13 C14 109.470 3.000
PS2 H132 C13 C14 109.470 3.000
PS2 C13 C14 H141 109.470 3.000
PS2 C13 C14 H142 109.470 3.000
PS2 C13 C14 C15 111.000 3.000
PS2 H141 C14 H142 107.900 3.000
PS2 H141 C14 C15 109.470 3.000
PS2 H142 C14 C15 109.470 3.000
PS2 C14 C15 H151 109.470 3.000
PS2 C14 C15 H152 109.470 3.000
PS2 C14 C15 C16 111.000 3.000
PS2 H151 C15 H152 107.900 3.000
PS2 H151 C15 C16 109.470 3.000
PS2 H152 C15 C16 109.470 3.000
PS2 C15 C16 H161 109.470 3.000
PS2 C15 C16 H162 109.470 3.000
PS2 C15 C16 C17 111.000 3.000
PS2 H161 C16 H162 107.900 3.000
PS2 H161 C16 C17 109.470 3.000
PS2 H162 C16 C17 109.470 3.000
PS2 C16 C17 H171 109.470 3.000
PS2 C16 C17 H172 109.470 3.000
PS2 C16 C17 C18 111.000 3.000
PS2 H171 C17 H172 107.900 3.000
PS2 H171 C17 C18 109.470 3.000
PS2 H172 C17 C18 109.470 3.000
PS2 C17 C18 H181 109.470 3.000
PS2 C17 C18 H182 109.470 3.000
PS2 C17 C18 C19 111.000 3.000
PS2 H181 C18 H182 107.900 3.000
PS2 H181 C18 C19 109.470 3.000
PS2 H182 C18 C19 109.470 3.000
PS2 C18 C19 H191 109.470 3.000
PS2 C18 C19 H192 109.470 3.000
PS2 C18 C19 C20 111.000 3.000
PS2 H191 C19 H192 107.900 3.000
PS2 H191 C19 C20 109.470 3.000
PS2 H192 C19 C20 109.470 3.000
PS2 C19 C20 H201 109.470 3.000
PS2 C19 C20 H202 109.470 3.000
PS2 C19 C20 C21 111.000 3.000
PS2 H201 C20 H202 107.900 3.000
PS2 H201 C20 C21 109.470 3.000
PS2 H202 C20 C21 109.470 3.000
PS2 C20 C21 H211 109.470 3.000
PS2 C20 C21 H212 109.470 3.000
PS2 C20 C21 C22 111.000 3.000
PS2 H211 C21 H212 107.900 3.000
PS2 H211 C21 C22 109.470 3.000
PS2 H212 C21 C22 109.470 3.000
PS2 C21 C22 H221 109.470 3.000
PS2 C21 C22 H222 109.470 3.000
PS2 C21 C22 C23 111.000 3.000
PS2 H221 C22 H222 107.900 3.000
PS2 H221 C22 C23 109.470 3.000
PS2 H222 C22 C23 109.470 3.000
PS2 C22 C23 H231 109.470 3.000
PS2 C22 C23 H232 109.470 3.000
PS2 C22 C23 C24 111.000 3.000
PS2 H231 C23 H232 107.900 3.000
PS2 H231 C23 C24 109.470 3.000
PS2 H232 C23 C24 109.470 3.000
PS2 C23 C24 H241 109.470 3.000
PS2 C23 C24 H242 109.470 3.000
PS2 C23 C24 C25 111.000 3.000
PS2 H241 C24 H242 107.900 3.000
PS2 H241 C24 C25 109.470 3.000
PS2 H242 C24 C25 109.470 3.000
PS2 C24 C25 H251 109.470 3.000
PS2 C24 C25 H252 109.470 3.000
PS2 C24 C25 C26 111.000 3.000
PS2 H251 C25 H252 107.900 3.000
PS2 H251 C25 C26 109.470 3.000
PS2 H252 C25 C26 109.470 3.000
PS2 C25 C26 H263 109.470 3.000
PS2 C25 C26 H262 109.470 3.000
PS2 C25 C26 H261 109.470 3.000
PS2 H263 C26 H262 109.470 3.000
PS2 H263 C26 H261 109.470 3.000
PS2 H262 C26 H261 109.470 3.000
PS2 C11 O3 C3 120.000 3.000
PS2 O3 C3 H31 109.470 3.000
PS2 O3 C3 H32 109.470 3.000
PS2 O3 C3 C2 109.470 3.000
PS2 H31 C3 H32 107.900 3.000
PS2 H31 C3 C2 109.470 3.000
PS2 H32 C3 C2 109.470 3.000
PS2 C3 C2 H2 108.340 3.000
PS2 C3 C2 C1 109.470 3.000
PS2 C3 C2 O2 109.470 3.000
PS2 H2 C2 C1 108.340 3.000
PS2 H2 C2 O2 109.470 3.000
PS2 C1 C2 O2 109.470 3.000
PS2 C2 C1 H11 109.470 3.000
PS2 C2 C1 H12 109.470 3.000
PS2 C2 C1 O3P 109.470 3.000
PS2 H11 C1 H12 107.900 3.000
PS2 H11 C1 O3P 109.470 3.000
PS2 H12 C1 O3P 109.470 3.000
PS2 C1 O3P P 120.500 3.000
PS2 O3P P O4P 102.600 3.000
PS2 O3P P O2P 108.200 3.000
PS2 O3P P O1P 108.200 3.000
PS2 O4P P O2P 108.200 3.000
PS2 O4P P O1P 108.200 3.000
PS2 O2P P O1P 119.900 3.000
PS2 P O4P C4 120.500 3.000
PS2 O4P C4 H41 109.470 3.000
PS2 O4P C4 H42 109.470 3.000
PS2 O4P C4 C5 109.470 3.000
PS2 H41 C4 H42 107.900 3.000
PS2 H41 C4 C5 109.470 3.000
PS2 H42 C4 C5 109.470 3.000
PS2 C4 C5 H5 108.340 3.000
PS2 C4 C5 N5 109.470 3.000
PS2 C4 C5 C6 109.470 3.000
PS2 H5 C5 N5 109.470 3.000
PS2 H5 C5 C6 108.810 3.000
PS2 N5 C5 C6 109.470 3.000
PS2 C5 N5 HN52 120.000 3.000
PS2 C5 N5 HN51 120.000 3.000
PS2 HN52 N5 HN51 120.000 3.000
PS2 C5 C6 O6 118.500 3.000
PS2 C5 C6 O7 118.500 3.000
PS2 O6 C6 O7 123.000 3.000
PS2 C2 O2 C31 111.800 3.000
PS2 O2 C31 O31 119.000 3.000
PS2 O2 C31 C32 120.000 3.000
PS2 O31 C31 C32 120.500 3.000
PS2 C31 C32 H321 109.470 3.000
PS2 C31 C32 H322 109.470 3.000
PS2 C31 C32 C33 109.470 3.000
PS2 H321 C32 H322 107.900 3.000
PS2 H321 C32 C33 109.470 3.000
PS2 H322 C32 C33 109.470 3.000
PS2 C32 C33 H331 109.470 3.000
PS2 C32 C33 H332 109.470 3.000
PS2 C32 C33 C34 111.000 3.000
PS2 H331 C33 H332 107.900 3.000
PS2 H331 C33 C34 109.470 3.000
PS2 H332 C33 C34 109.470 3.000
PS2 C33 C34 H341 109.470 3.000
PS2 C33 C34 H342 109.470 3.000
PS2 C33 C34 C35 111.000 3.000
PS2 H341 C34 H342 107.900 3.000
PS2 H341 C34 C35 109.470 3.000
PS2 H342 C34 C35 109.470 3.000
PS2 C34 C35 H351 109.470 3.000
PS2 C34 C35 H352 109.470 3.000
PS2 C34 C35 C36 111.000 3.000
PS2 H351 C35 H352 107.900 3.000
PS2 H351 C35 C36 109.470 3.000
PS2 H352 C35 C36 109.470 3.000
PS2 C35 C36 H361 109.470 3.000
PS2 C35 C36 H362 109.470 3.000
PS2 C35 C36 C37 111.000 3.000
PS2 H361 C36 H362 107.900 3.000
PS2 H361 C36 C37 109.470 3.000
PS2 H362 C36 C37 109.470 3.000
PS2 C36 C37 H371 109.470 3.000
PS2 C36 C37 H372 109.470 3.000
PS2 C36 C37 C38 111.000 3.000
PS2 H371 C37 H372 107.900 3.000
PS2 H371 C37 C38 109.470 3.000
PS2 H372 C37 C38 109.470 3.000
PS2 C37 C38 H381 109.470 3.000
PS2 C37 C38 H382 109.470 3.000
PS2 C37 C38 C39 111.000 3.000
PS2 H381 C38 H382 107.900 3.000
PS2 H381 C38 C39 109.470 3.000
PS2 H382 C38 C39 109.470 3.000
PS2 C38 C39 H39 108.340 3.000
PS2 C38 C39 BR1 109.500 3.000
PS2 C38 C39 C40 111.000 3.000
PS2 H39 C39 BR1 109.500 3.000
PS2 H39 C39 C40 108.340 3.000
PS2 BR1 C39 C40 109.500 3.000
PS2 C39 C40 H40 108.340 3.000
PS2 C39 C40 BR2 109.500 3.000
PS2 C39 C40 C41 111.000 3.000
PS2 H40 C40 BR2 109.500 3.000
PS2 H40 C40 C41 108.340 3.000
PS2 BR2 C40 C41 109.500 3.000
PS2 C40 C41 H411 109.470 3.000
PS2 C40 C41 H412 109.470 3.000
PS2 C40 C41 C42 111.000 3.000
PS2 H411 C41 H412 107.900 3.000
PS2 H411 C41 C42 109.470 3.000
PS2 H412 C41 C42 109.470 3.000
PS2 C41 C42 H421 109.470 3.000
PS2 C41 C42 H422 109.470 3.000
PS2 C41 C42 C43 111.000 3.000
PS2 H421 C42 H422 107.900 3.000
PS2 H421 C42 C43 109.470 3.000
PS2 H422 C42 C43 109.470 3.000
PS2 C42 C43 H431 109.470 3.000
PS2 C42 C43 H432 109.470 3.000
PS2 C42 C43 C44 111.000 3.000
PS2 H431 C43 H432 107.900 3.000
PS2 H431 C43 C44 109.470 3.000
PS2 H432 C43 C44 109.470 3.000
PS2 C43 C44 H441 109.470 3.000
PS2 C43 C44 H442 109.470 3.000
PS2 C43 C44 C45 111.000 3.000
PS2 H441 C44 H442 107.900 3.000
PS2 H441 C44 C45 109.470 3.000
PS2 H442 C44 C45 109.470 3.000
PS2 C44 C45 H451 109.470 3.000
PS2 C44 C45 H452 109.470 3.000
PS2 C44 C45 C46 111.000 3.000
PS2 H451 C45 H452 107.900 3.000
PS2 H451 C45 C46 109.470 3.000
PS2 H452 C45 C46 109.470 3.000
PS2 C45 C46 H461 109.470 3.000
PS2 C45 C46 H462 109.470 3.000
PS2 C45 C46 C47 111.000 3.000
PS2 H461 C46 H462 107.900 3.000
PS2 H461 C46 C47 109.470 3.000
PS2 H462 C46 C47 109.470 3.000
PS2 C46 C47 H471 109.470 3.000
PS2 C46 C47 H472 109.470 3.000
PS2 C46 C47 C48 111.000 3.000
PS2 H471 C47 H472 107.900 3.000
PS2 H471 C47 C48 109.470 3.000
PS2 H472 C47 C48 109.470 3.000
PS2 C47 C48 H483 109.470 3.000
PS2 C47 C48 H482 109.470 3.000
PS2 C47 C48 H481 109.470 3.000
PS2 H483 C48 H482 109.470 3.000
PS2 H483 C48 H481 109.470 3.000
PS2 H482 C48 H481 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
PS2 var_1 O11 C11 C12 C13 -0.065 20.000 3
PS2 var_2 C11 C12 C13 C14 179.998 20.000 3
PS2 var_3 C12 C13 C14 C15 -179.981 20.000 3
PS2 var_4 C13 C14 C15 C16 -179.952 20.000 3
PS2 var_5 C14 C15 C16 C17 -179.965 20.000 3
PS2 var_6 C15 C16 C17 C18 179.981 20.000 3
PS2 var_7 C16 C17 C18 C19 179.960 20.000 3
PS2 var_8 C17 C18 C19 C20 179.984 20.000 3
PS2 var_9 C18 C19 C20 C21 -179.994 20.000 3
PS2 var_10 C19 C20 C21 C22 -179.984 20.000 3
PS2 var_11 C20 C21 C22 C23 180.000 20.000 3
PS2 var_12 C21 C22 C23 C24 179.990 20.000 3
PS2 var_13 C22 C23 C24 C25 -180.000 20.000 3
PS2 var_14 C23 C24 C25 C26 179.976 20.000 3
PS2 var_15 C24 C25 C26 H261 179.969 20.000 3
PS2 var_16 O11 C11 O3 C3 0.093 20.000 1
PS2 var_17 C11 O3 C3 C2 179.964 20.000 1
PS2 var_18 O3 C3 C2 O2 -66.647 20.000 3
PS2 var_19 C3 C2 C1 O3P -54.979 20.000 3
PS2 var_20 C2 C1 O3P P -179.979 20.000 1
PS2 var_21 C1 O3P P O1P -55.065 20.000 1
PS2 var_22 O3P P O4P C4 174.979 20.000 1
PS2 var_23 P O4P C4 C5 179.953 20.000 1
PS2 var_24 O4P C4 C5 C6 174.989 20.000 3
PS2 var_25 C4 C5 N5 HN51 -173.811 20.000 1
PS2 var_26 C4 C5 C6 O7 100.030 20.000 3
PS2 var_27 C3 C2 O2 C31 -149.428 20.000 1
PS2 var_28 C2 O2 C31 C32 179.994 20.000 1
PS2 var_29 O2 C31 C32 C33 179.995 20.000 3
PS2 var_30 C31 C32 C33 C34 179.998 20.000 3
PS2 var_31 C32 C33 C34 C35 180.000 20.000 3
PS2 var_32 C33 C34 C35 C36 179.964 20.000 3
PS2 var_33 C34 C35 C36 C37 179.983 20.000 3
PS2 var_34 C35 C36 C37 C38 -179.964 20.000 3
PS2 var_35 C36 C37 C38 C39 -179.985 20.000 3
PS2 var_36 C37 C38 C39 C40 174.972 20.000 3
PS2 var_37 C38 C39 C40 C41 180.000 20.000 3
PS2 var_38 C39 C40 C41 C42 175.048 20.000 3
PS2 var_39 C40 C41 C42 C43 180.000 20.000 3
PS2 var_40 C41 C42 C43 C44 179.951 20.000 3
PS2 var_41 C42 C43 C44 C45 180.000 20.000 3
PS2 var_42 C43 C44 C45 C46 -179.962 20.000 3
PS2 var_43 C44 C45 C46 C47 179.990 20.000 3
PS2 var_44 C45 C46 C47 C48 179.962 20.000 3
PS2 var_45 C46 C47 C48 H481 -59.958 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
PS2 chir_01 C40 C41 BR2 C39 positiv
PS2 chir_02 C39 C40 BR1 C38 negativ
PS2 chir_03 C2 O2 C1 C3 negativ
PS2 chir_04 C5 C4 C6 N5 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
PS2 plan-1 C31 0.020
PS2 plan-1 C32 0.020
PS2 plan-1 O31 0.020
PS2 plan-1 O2 0.020
PS2 plan-2 C6 0.020
PS2 plan-2 C5 0.020
PS2 plan-2 O7 0.020
PS2 plan-2 O6 0.020
PS2 plan-3 N5 0.020
PS2 plan-3 C5 0.020
PS2 plan-3 HN51 0.020
PS2 plan-3 HN52 0.020
PS2 plan-4 C11 0.020
PS2 plan-4 O3 0.020
PS2 plan-4 O11 0.020
PS2 plan-4 C12 0.020
# ------------------------------------------------------
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