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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
PEW PEW '"(1R)-2-{[(2-AMINOETHOXY)(HYDROXY)PH' non-polymer 126 51 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PEW
#
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
PEW O11 O O -0.500 0.000 0.000 0.000
PEW C11 C C 0.000 -0.899 -0.097 -0.865
PEW C12 C CH2 0.000 -0.831 0.738 -2.119
PEW H121 H H 0.000 -1.716 1.375 -2.180
PEW H122 H H 0.000 -0.796 0.082 -2.991
PEW C13 C CH2 0.000 0.426 1.610 -2.083
PEW H131 H H 0.000 1.310 0.972 -2.021
PEW H132 H H 0.000 0.389 2.266 -1.210
PEW C14 C CH2 0.000 0.494 2.457 -3.356
PEW H141 H H 0.000 -0.391 3.094 -3.417
PEW H142 H H 0.000 0.530 1.801 -4.228
PEW C15 C CH2 0.000 1.750 3.329 -3.319
PEW H151 H H 0.000 2.634 2.691 -3.257
PEW H152 H H 0.000 1.713 3.984 -2.446
PEW C16 C CH2 0.000 1.819 4.177 -4.593
PEW H161 H H 0.000 0.934 4.814 -4.654
PEW H162 H H 0.000 1.855 3.521 -5.465
PEW C17 C CH2 0.000 3.075 5.049 -4.557
PEW H171 H H 0.000 3.959 4.411 -4.495
PEW H172 H H 0.000 3.038 5.704 -3.684
PEW C18 C CH2 0.000 3.144 5.896 -5.829
PEW H181 H H 0.000 2.258 6.532 -5.890
PEW H182 H H 0.000 3.179 5.239 -6.701
PEW C19 C CH2 0.000 4.400 6.769 -5.794
PEW H191 H H 0.000 5.284 6.131 -5.732
PEW H192 H H 0.000 4.363 7.424 -4.921
PEW C20 C CH2 0.000 4.469 7.616 -7.066
PEW H201 H H 0.000 3.584 8.253 -7.127
PEW H202 H H 0.000 4.504 6.959 -7.938
PEW C21 C CH2 0.000 5.725 8.488 -7.031
PEW H211 H H 0.000 6.609 7.850 -6.969
PEW H212 H H 0.000 5.689 9.143 -6.157
PEW C22 C CH2 0.000 5.794 9.336 -8.302
PEW H221 H H 0.000 4.909 9.973 -8.363
PEW H222 H H 0.000 5.829 8.680 -9.175
PEW C23 C CH2 0.000 7.050 10.208 -8.268
PEW H231 H H 0.000 7.934 9.570 -8.205
PEW H232 H H 0.000 7.014 10.863 -7.394
PEW C24 C CH2 0.000 7.119 11.055 -9.539
PEW H241 H H 0.000 6.234 11.692 -9.600
PEW H242 H H 0.000 7.155 10.399 -10.411
PEW C25 C CH2 0.000 8.375 11.927 -9.504
PEW H251 H H 0.000 9.259 11.289 -9.442
PEW H252 H H 0.000 8.338 12.582 -8.631
PEW C26 C CH3 0.000 8.444 12.775 -10.777
PEW H263 H H 0.000 8.480 12.141 -11.627
PEW H262 H H 0.000 7.586 13.396 -10.840
PEW H261 H H 0.000 9.314 13.381 -10.756
PEW O3 O O2 -0.500 -1.853 -0.886 -0.690
PEW C3 C CH2 0.000 -1.988 -1.747 0.530
PEW H31 H H 0.000 -2.024 -1.091 1.402
PEW H32 H H 0.000 -1.102 -2.384 0.591
PEW C2 C CH1 0.000 -3.245 -2.621 0.494
PEW H2 H H 0.000 -3.220 -3.306 1.353
PEW C1 C CH2 0.000 -3.253 -3.449 -0.791
PEW H11 H H 0.000 -4.191 -4.005 -0.859
PEW H12 H H 0.000 -2.416 -4.150 -0.778
PEW O3P O O2 0.000 -3.131 -2.580 -1.919
PEW P P P 0.000 -3.148 -3.514 -3.231
PEW O2P O OP -0.500 -4.469 -4.177 -3.349
PEW O4P O O2 0.000 -2.882 -2.611 -4.536
PEW C4 C CH2 0.000 -2.791 -3.506 -5.646
PEW H41 H H 0.000 -3.725 -4.062 -5.742
PEW H42 H H 0.000 -1.968 -4.205 -5.483
PEW C5 C CH2 0.000 -2.537 -2.708 -6.926
PEW H51 H H 0.000 -3.315 -1.950 -7.042
PEW H52 H H 0.000 -2.557 -3.382 -7.785
PEW N6 N NH2 0.000 -1.224 -2.055 -6.845
PEW HN62 H H 0.000 -1.156 -1.045 -6.802
PEW HN61 H H 0.000 -0.377 -2.611 -6.830
PEW O1P O OP -0.500 -2.087 -4.544 -3.117
PEW O2 O O2 -0.500 -4.500 -1.804 0.571
PEW C31 C C 0.000 -5.554 -2.224 1.096
PEW O31 O O -0.500 -5.593 -3.373 1.590
PEW C32 C CH2 0.000 -6.778 -1.345 1.137
PEW H321 H H 0.000 -7.074 -1.087 0.118
PEW H322 H H 0.000 -6.551 -0.432 1.690
PEW C33 C CH2 0.000 -7.921 -2.092 1.828
PEW H331 H H 0.000 -7.623 -2.349 2.847
PEW H332 H H 0.000 -8.146 -3.006 1.274
PEW C34 C CH2 0.000 -9.163 -1.199 1.868
PEW H341 H H 0.000 -9.460 -0.942 0.849
PEW H342 H H 0.000 -8.937 -0.285 2.421
PEW C35 C CH2 0.000 -10.305 -1.946 2.560
PEW H351 H H 0.000 -10.007 -2.203 3.579
PEW H352 H H 0.000 -10.530 -2.860 2.007
PEW C36 C CH2 0.000 -11.547 -1.053 2.600
PEW H361 H H 0.000 -11.843 -0.796 1.581
PEW H362 H H 0.000 -11.320 -0.140 3.154
PEW C37 C CH2 0.000 -12.690 -1.800 3.292
PEW H371 H H 0.000 -12.391 -2.058 4.310
PEW H372 H H 0.000 -12.915 -2.714 2.737
PEW C38 C CH2 0.000 -13.931 -0.908 3.333
PEW H381 H H 0.000 -14.227 -0.650 2.314
PEW H382 H H 0.000 -13.704 0.006 3.886
PEW C39 C CH1 0.000 -15.074 -1.655 4.024
PEW H39 H H 0.000 -14.744 -1.991 5.017
PEW BR1 BR BR 0.000 -15.587 -3.214 2.942
PEW C40 C CH1 0.000 -16.276 -0.720 4.176
PEW H40 H H 0.000 -15.988 0.151 4.781
PEW BR2 BR BR 0.000 -16.867 -0.119 2.400
PEW C41 C CH2 0.000 -17.418 -1.467 4.867
PEW H411 H H 0.000 -17.063 -1.878 5.814
PEW H412 H H 0.000 -17.762 -2.280 4.225
PEW C42 C CH2 0.000 -18.574 -0.500 5.131
PEW H421 H H 0.000 -18.928 -0.089 4.183
PEW H422 H H 0.000 -18.228 0.313 5.772
PEW C43 C CH2 0.000 -19.716 -1.247 5.823
PEW H431 H H 0.000 -19.360 -1.658 6.770
PEW H432 H H 0.000 -20.060 -2.060 5.181
PEW C44 C CH2 0.000 -20.872 -0.279 6.087
PEW H441 H H 0.000 -21.225 0.131 5.139
PEW H442 H H 0.000 -20.525 0.534 6.728
PEW C45 C CH2 0.000 -22.014 -1.026 6.779
PEW H451 H H 0.000 -21.658 -1.437 7.726
PEW H452 H H 0.000 -22.358 -1.840 6.137
PEW C46 C CH2 0.000 -23.169 -0.058 7.043
PEW H461 H H 0.000 -23.523 0.353 6.095
PEW H462 H H 0.000 -22.823 0.754 7.685
PEW C47 C CH2 0.000 -24.312 -0.805 7.734
PEW H471 H H 0.000 -23.956 -1.217 8.681
PEW H472 H H 0.000 -24.656 -1.618 7.091
PEW C48 C CH3 0.000 -25.467 0.162 7.999
PEW H483 H H 0.000 -25.814 0.564 7.081
PEW H482 H H 0.000 -26.261 -0.352 8.479
PEW H481 H H 0.000 -25.135 0.953 8.623
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
PEW O11 n/a C11 START
PEW C11 O11 O3 .
PEW C12 C11 C13 .
PEW H121 C12 . .
PEW H122 C12 . .
PEW C13 C12 C14 .
PEW H131 C13 . .
PEW H132 C13 . .
PEW C14 C13 C15 .
PEW H141 C14 . .
PEW H142 C14 . .
PEW C15 C14 C16 .
PEW H151 C15 . .
PEW H152 C15 . .
PEW C16 C15 C17 .
PEW H161 C16 . .
PEW H162 C16 . .
PEW C17 C16 C18 .
PEW H171 C17 . .
PEW H172 C17 . .
PEW C18 C17 C19 .
PEW H181 C18 . .
PEW H182 C18 . .
PEW C19 C18 C20 .
PEW H191 C19 . .
PEW H192 C19 . .
PEW C20 C19 C21 .
PEW H201 C20 . .
PEW H202 C20 . .
PEW C21 C20 C22 .
PEW H211 C21 . .
PEW H212 C21 . .
PEW C22 C21 C23 .
PEW H221 C22 . .
PEW H222 C22 . .
PEW C23 C22 C24 .
PEW H231 C23 . .
PEW H232 C23 . .
PEW C24 C23 C25 .
PEW H241 C24 . .
PEW H242 C24 . .
PEW C25 C24 C26 .
PEW H251 C25 . .
PEW H252 C25 . .
PEW C26 C25 H261 .
PEW H263 C26 . .
PEW H262 C26 . .
PEW H261 C26 . .
PEW O3 C11 C3 .
PEW C3 O3 C2 .
PEW H31 C3 . .
PEW H32 C3 . .
PEW C2 C3 O2 .
PEW H2 C2 . .
PEW C1 C2 O3P .
PEW H11 C1 . .
PEW H12 C1 . .
PEW O3P C1 P .
PEW P O3P O1P .
PEW O2P P . .
PEW O4P P C4 .
PEW C4 O4P C5 .
PEW H41 C4 . .
PEW H42 C4 . .
PEW C5 C4 N6 .
PEW H51 C5 . .
PEW H52 C5 . .
PEW N6 C5 HN61 .
PEW HN62 N6 . .
PEW HN61 N6 . .
PEW O1P P . .
PEW O2 C2 C31 .
PEW C31 O2 C32 .
PEW O31 C31 . .
PEW C32 C31 C33 .
PEW H321 C32 . .
PEW H322 C32 . .
PEW C33 C32 C34 .
PEW H331 C33 . .
PEW H332 C33 . .
PEW C34 C33 C35 .
PEW H341 C34 . .
PEW H342 C34 . .
PEW C35 C34 C36 .
PEW H351 C35 . .
PEW H352 C35 . .
PEW C36 C35 C37 .
PEW H361 C36 . .
PEW H362 C36 . .
PEW C37 C36 C38 .
PEW H371 C37 . .
PEW H372 C37 . .
PEW C38 C37 C39 .
PEW H381 C38 . .
PEW H382 C38 . .
PEW C39 C38 C40 .
PEW H39 C39 . .
PEW BR1 C39 . .
PEW C40 C39 C41 .
PEW H40 C40 . .
PEW BR2 C40 . .
PEW C41 C40 C42 .
PEW H411 C41 . .
PEW H412 C41 . .
PEW C42 C41 C43 .
PEW H421 C42 . .
PEW H422 C42 . .
PEW C43 C42 C44 .
PEW H431 C43 . .
PEW H432 C43 . .
PEW C44 C43 C45 .
PEW H441 C44 . .
PEW H442 C44 . .
PEW C45 C44 C46 .
PEW H451 C45 . .
PEW H452 C45 . .
PEW C46 C45 C47 .
PEW H461 C46 . .
PEW H462 C46 . .
PEW C47 C46 C48 .
PEW H471 C47 . .
PEW H472 C47 . .
PEW C48 C47 H481 .
PEW H483 C48 . .
PEW H482 C48 . .
PEW 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
PEW C48 C47 single 1.513 0.020
PEW H481 C48 single 1.059 0.020
PEW H482 C48 single 1.059 0.020
PEW H483 C48 single 1.059 0.020
PEW C47 C46 single 1.524 0.020
PEW H471 C47 single 1.092 0.020
PEW H472 C47 single 1.092 0.020
PEW C46 C45 single 1.524 0.020
PEW H461 C46 single 1.092 0.020
PEW H462 C46 single 1.092 0.020
PEW C45 C44 single 1.524 0.020
PEW H451 C45 single 1.092 0.020
PEW H452 C45 single 1.092 0.020
PEW C44 C43 single 1.524 0.020
PEW H441 C44 single 1.092 0.020
PEW H442 C44 single 1.092 0.020
PEW C43 C42 single 1.524 0.020
PEW H431 C43 single 1.092 0.020
PEW H432 C43 single 1.092 0.020
PEW C42 C41 single 1.524 0.020
PEW H421 C42 single 1.092 0.020
PEW H422 C42 single 1.092 0.020
PEW C41 C40 single 1.524 0.020
PEW H411 C41 single 1.092 0.020
PEW H412 C41 single 1.092 0.020
PEW BR2 C40 single 2.015 0.020
PEW C40 C39 single 1.524 0.020
PEW H40 C40 single 1.099 0.020
PEW BR1 C39 single 2.015 0.020
PEW C39 C38 single 1.524 0.020
PEW H39 C39 single 1.099 0.020
PEW C38 C37 single 1.524 0.020
PEW H381 C38 single 1.092 0.020
PEW H382 C38 single 1.092 0.020
PEW C37 C36 single 1.524 0.020
PEW H371 C37 single 1.092 0.020
PEW H372 C37 single 1.092 0.020
PEW C36 C35 single 1.524 0.020
PEW H361 C36 single 1.092 0.020
PEW H362 C36 single 1.092 0.020
PEW C35 C34 single 1.524 0.020
PEW H351 C35 single 1.092 0.020
PEW H352 C35 single 1.092 0.020
PEW C34 C33 single 1.524 0.020
PEW H341 C34 single 1.092 0.020
PEW H342 C34 single 1.092 0.020
PEW C33 C32 single 1.524 0.020
PEW H331 C33 single 1.092 0.020
PEW H332 C33 single 1.092 0.020
PEW C32 C31 single 1.510 0.020
PEW H321 C32 single 1.092 0.020
PEW H322 C32 single 1.092 0.020
PEW O31 C31 deloc 1.220 0.020
PEW C31 O2 deloc 1.454 0.020
PEW O2 C2 single 1.426 0.020
PEW C1 C2 single 1.524 0.020
PEW C2 C3 single 1.524 0.020
PEW H2 C2 single 1.099 0.020
PEW O3P C1 single 1.426 0.020
PEW H11 C1 single 1.092 0.020
PEW H12 C1 single 1.092 0.020
PEW P O3P single 1.610 0.020
PEW O1P P deloc 1.510 0.020
PEW O2P P deloc 1.510 0.020
PEW O4P P single 1.610 0.020
PEW C4 O4P single 1.426 0.020
PEW C5 C4 single 1.524 0.020
PEW H41 C4 single 1.092 0.020
PEW H42 C4 single 1.092 0.020
PEW N6 C5 single 1.450 0.020
PEW H51 C5 single 1.092 0.020
PEW H52 C5 single 1.092 0.020
PEW HN61 N6 single 1.010 0.020
PEW HN62 N6 single 1.010 0.020
PEW C3 O3 single 1.426 0.020
PEW H31 C3 single 1.092 0.020
PEW H32 C3 single 1.092 0.020
PEW O3 C11 deloc 1.454 0.020
PEW C11 O11 deloc 1.220 0.020
PEW C12 C11 single 1.510 0.020
PEW C13 C12 single 1.524 0.020
PEW H121 C12 single 1.092 0.020
PEW H122 C12 single 1.092 0.020
PEW C14 C13 single 1.524 0.020
PEW H131 C13 single 1.092 0.020
PEW H132 C13 single 1.092 0.020
PEW C15 C14 single 1.524 0.020
PEW H141 C14 single 1.092 0.020
PEW H142 C14 single 1.092 0.020
PEW C16 C15 single 1.524 0.020
PEW H151 C15 single 1.092 0.020
PEW H152 C15 single 1.092 0.020
PEW C17 C16 single 1.524 0.020
PEW H161 C16 single 1.092 0.020
PEW H162 C16 single 1.092 0.020
PEW C18 C17 single 1.524 0.020
PEW H171 C17 single 1.092 0.020
PEW H172 C17 single 1.092 0.020
PEW C19 C18 single 1.524 0.020
PEW H181 C18 single 1.092 0.020
PEW H182 C18 single 1.092 0.020
PEW C20 C19 single 1.524 0.020
PEW H191 C19 single 1.092 0.020
PEW H192 C19 single 1.092 0.020
PEW C21 C20 single 1.524 0.020
PEW H201 C20 single 1.092 0.020
PEW H202 C20 single 1.092 0.020
PEW C22 C21 single 1.524 0.020
PEW H211 C21 single 1.092 0.020
PEW H212 C21 single 1.092 0.020
PEW C23 C22 single 1.524 0.020
PEW H221 C22 single 1.092 0.020
PEW H222 C22 single 1.092 0.020
PEW C24 C23 single 1.524 0.020
PEW H231 C23 single 1.092 0.020
PEW H232 C23 single 1.092 0.020
PEW C25 C24 single 1.524 0.020
PEW H241 C24 single 1.092 0.020
PEW H242 C24 single 1.092 0.020
PEW C26 C25 single 1.513 0.020
PEW H251 C25 single 1.092 0.020
PEW H252 C25 single 1.092 0.020
PEW H261 C26 single 1.059 0.020
PEW H262 C26 single 1.059 0.020
PEW 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
PEW O11 C11 C12 120.500 3.000
PEW O11 C11 O3 119.000 3.000
PEW C12 C11 O3 120.000 3.000
PEW C11 C12 H121 109.470 3.000
PEW C11 C12 H122 109.470 3.000
PEW C11 C12 C13 109.470 3.000
PEW H121 C12 H122 107.900 3.000
PEW H121 C12 C13 109.470 3.000
PEW H122 C12 C13 109.470 3.000
PEW C12 C13 H131 109.470 3.000
PEW C12 C13 H132 109.470 3.000
PEW C12 C13 C14 111.000 3.000
PEW H131 C13 H132 107.900 3.000
PEW H131 C13 C14 109.470 3.000
PEW H132 C13 C14 109.470 3.000
PEW C13 C14 H141 109.470 3.000
PEW C13 C14 H142 109.470 3.000
PEW C13 C14 C15 111.000 3.000
PEW H141 C14 H142 107.900 3.000
PEW H141 C14 C15 109.470 3.000
PEW H142 C14 C15 109.470 3.000
PEW C14 C15 H151 109.470 3.000
PEW C14 C15 H152 109.470 3.000
PEW C14 C15 C16 111.000 3.000
PEW H151 C15 H152 107.900 3.000
PEW H151 C15 C16 109.470 3.000
PEW H152 C15 C16 109.470 3.000
PEW C15 C16 H161 109.470 3.000
PEW C15 C16 H162 109.470 3.000
PEW C15 C16 C17 111.000 3.000
PEW H161 C16 H162 107.900 3.000
PEW H161 C16 C17 109.470 3.000
PEW H162 C16 C17 109.470 3.000
PEW C16 C17 H171 109.470 3.000
PEW C16 C17 H172 109.470 3.000
PEW C16 C17 C18 111.000 3.000
PEW H171 C17 H172 107.900 3.000
PEW H171 C17 C18 109.470 3.000
PEW H172 C17 C18 109.470 3.000
PEW C17 C18 H181 109.470 3.000
PEW C17 C18 H182 109.470 3.000
PEW C17 C18 C19 111.000 3.000
PEW H181 C18 H182 107.900 3.000
PEW H181 C18 C19 109.470 3.000
PEW H182 C18 C19 109.470 3.000
PEW C18 C19 H191 109.470 3.000
PEW C18 C19 H192 109.470 3.000
PEW C18 C19 C20 111.000 3.000
PEW H191 C19 H192 107.900 3.000
PEW H191 C19 C20 109.470 3.000
PEW H192 C19 C20 109.470 3.000
PEW C19 C20 H201 109.470 3.000
PEW C19 C20 H202 109.470 3.000
PEW C19 C20 C21 111.000 3.000
PEW H201 C20 H202 107.900 3.000
PEW H201 C20 C21 109.470 3.000
PEW H202 C20 C21 109.470 3.000
PEW C20 C21 H211 109.470 3.000
PEW C20 C21 H212 109.470 3.000
PEW C20 C21 C22 111.000 3.000
PEW H211 C21 H212 107.900 3.000
PEW H211 C21 C22 109.470 3.000
PEW H212 C21 C22 109.470 3.000
PEW C21 C22 H221 109.470 3.000
PEW C21 C22 H222 109.470 3.000
PEW C21 C22 C23 111.000 3.000
PEW H221 C22 H222 107.900 3.000
PEW H221 C22 C23 109.470 3.000
PEW H222 C22 C23 109.470 3.000
PEW C22 C23 H231 109.470 3.000
PEW C22 C23 H232 109.470 3.000
PEW C22 C23 C24 111.000 3.000
PEW H231 C23 H232 107.900 3.000
PEW H231 C23 C24 109.470 3.000
PEW H232 C23 C24 109.470 3.000
PEW C23 C24 H241 109.470 3.000
PEW C23 C24 H242 109.470 3.000
PEW C23 C24 C25 111.000 3.000
PEW H241 C24 H242 107.900 3.000
PEW H241 C24 C25 109.470 3.000
PEW H242 C24 C25 109.470 3.000
PEW C24 C25 H251 109.470 3.000
PEW C24 C25 H252 109.470 3.000
PEW C24 C25 C26 111.000 3.000
PEW H251 C25 H252 107.900 3.000
PEW H251 C25 C26 109.470 3.000
PEW H252 C25 C26 109.470 3.000
PEW C25 C26 H263 109.470 3.000
PEW C25 C26 H262 109.470 3.000
PEW C25 C26 H261 109.470 3.000
PEW H263 C26 H262 109.470 3.000
PEW H263 C26 H261 109.470 3.000
PEW H262 C26 H261 109.470 3.000
PEW C11 O3 C3 120.000 3.000
PEW O3 C3 H31 109.470 3.000
PEW O3 C3 H32 109.470 3.000
PEW O3 C3 C2 109.470 3.000
PEW H31 C3 H32 107.900 3.000
PEW H31 C3 C2 109.470 3.000
PEW H32 C3 C2 109.470 3.000
PEW C3 C2 H2 108.340 3.000
PEW C3 C2 C1 109.470 3.000
PEW C3 C2 O2 109.470 3.000
PEW H2 C2 C1 108.340 3.000
PEW H2 C2 O2 109.470 3.000
PEW C1 C2 O2 109.470 3.000
PEW C2 C1 H11 109.470 3.000
PEW C2 C1 H12 109.470 3.000
PEW C2 C1 O3P 109.470 3.000
PEW H11 C1 H12 107.900 3.000
PEW H11 C1 O3P 109.470 3.000
PEW H12 C1 O3P 109.470 3.000
PEW C1 O3P P 120.500 3.000
PEW O3P P O4P 102.600 3.000
PEW O3P P O2P 108.200 3.000
PEW O3P P O1P 108.200 3.000
PEW O4P P O2P 108.200 3.000
PEW O4P P O1P 108.200 3.000
PEW O2P P O1P 119.900 3.000
PEW P O4P C4 120.500 3.000
PEW O4P C4 H41 109.470 3.000
PEW O4P C4 H42 109.470 3.000
PEW O4P C4 C5 109.470 3.000
PEW H41 C4 H42 107.900 3.000
PEW H41 C4 C5 109.470 3.000
PEW H42 C4 C5 109.470 3.000
PEW C4 C5 H51 109.470 3.000
PEW C4 C5 H52 109.470 3.000
PEW C4 C5 N6 109.470 3.000
PEW H51 C5 H52 107.900 3.000
PEW H51 C5 N6 109.470 3.000
PEW H52 C5 N6 109.470 3.000
PEW C5 N6 HN62 120.000 3.000
PEW C5 N6 HN61 120.000 3.000
PEW HN62 N6 HN61 120.000 3.000
PEW C2 O2 C31 111.800 3.000
PEW O2 C31 O31 119.000 3.000
PEW O2 C31 C32 120.000 3.000
PEW O31 C31 C32 120.500 3.000
PEW C31 C32 H321 109.470 3.000
PEW C31 C32 H322 109.470 3.000
PEW C31 C32 C33 109.470 3.000
PEW H321 C32 H322 107.900 3.000
PEW H321 C32 C33 109.470 3.000
PEW H322 C32 C33 109.470 3.000
PEW C32 C33 H331 109.470 3.000
PEW C32 C33 H332 109.470 3.000
PEW C32 C33 C34 111.000 3.000
PEW H331 C33 H332 107.900 3.000
PEW H331 C33 C34 109.470 3.000
PEW H332 C33 C34 109.470 3.000
PEW C33 C34 H341 109.470 3.000
PEW C33 C34 H342 109.470 3.000
PEW C33 C34 C35 111.000 3.000
PEW H341 C34 H342 107.900 3.000
PEW H341 C34 C35 109.470 3.000
PEW H342 C34 C35 109.470 3.000
PEW C34 C35 H351 109.470 3.000
PEW C34 C35 H352 109.470 3.000
PEW C34 C35 C36 111.000 3.000
PEW H351 C35 H352 107.900 3.000
PEW H351 C35 C36 109.470 3.000
PEW H352 C35 C36 109.470 3.000
PEW C35 C36 H361 109.470 3.000
PEW C35 C36 H362 109.470 3.000
PEW C35 C36 C37 111.000 3.000
PEW H361 C36 H362 107.900 3.000
PEW H361 C36 C37 109.470 3.000
PEW H362 C36 C37 109.470 3.000
PEW C36 C37 H371 109.470 3.000
PEW C36 C37 H372 109.470 3.000
PEW C36 C37 C38 111.000 3.000
PEW H371 C37 H372 107.900 3.000
PEW H371 C37 C38 109.470 3.000
PEW H372 C37 C38 109.470 3.000
PEW C37 C38 H381 109.470 3.000
PEW C37 C38 H382 109.470 3.000
PEW C37 C38 C39 111.000 3.000
PEW H381 C38 H382 107.900 3.000
PEW H381 C38 C39 109.470 3.000
PEW H382 C38 C39 109.470 3.000
PEW C38 C39 H39 108.340 3.000
PEW C38 C39 BR1 109.500 3.000
PEW C38 C39 C40 111.000 3.000
PEW H39 C39 BR1 109.500 3.000
PEW H39 C39 C40 108.340 3.000
PEW BR1 C39 C40 109.500 3.000
PEW C39 C40 H40 108.340 3.000
PEW C39 C40 BR2 109.500 3.000
PEW C39 C40 C41 111.000 3.000
PEW H40 C40 BR2 109.500 3.000
PEW H40 C40 C41 108.340 3.000
PEW BR2 C40 C41 109.500 3.000
PEW C40 C41 H411 109.470 3.000
PEW C40 C41 H412 109.470 3.000
PEW C40 C41 C42 111.000 3.000
PEW H411 C41 H412 107.900 3.000
PEW H411 C41 C42 109.470 3.000
PEW H412 C41 C42 109.470 3.000
PEW C41 C42 H421 109.470 3.000
PEW C41 C42 H422 109.470 3.000
PEW C41 C42 C43 111.000 3.000
PEW H421 C42 H422 107.900 3.000
PEW H421 C42 C43 109.470 3.000
PEW H422 C42 C43 109.470 3.000
PEW C42 C43 H431 109.470 3.000
PEW C42 C43 H432 109.470 3.000
PEW C42 C43 C44 111.000 3.000
PEW H431 C43 H432 107.900 3.000
PEW H431 C43 C44 109.470 3.000
PEW H432 C43 C44 109.470 3.000
PEW C43 C44 H441 109.470 3.000
PEW C43 C44 H442 109.470 3.000
PEW C43 C44 C45 111.000 3.000
PEW H441 C44 H442 107.900 3.000
PEW H441 C44 C45 109.470 3.000
PEW H442 C44 C45 109.470 3.000
PEW C44 C45 H451 109.470 3.000
PEW C44 C45 H452 109.470 3.000
PEW C44 C45 C46 111.000 3.000
PEW H451 C45 H452 107.900 3.000
PEW H451 C45 C46 109.470 3.000
PEW H452 C45 C46 109.470 3.000
PEW C45 C46 H461 109.470 3.000
PEW C45 C46 H462 109.470 3.000
PEW C45 C46 C47 111.000 3.000
PEW H461 C46 H462 107.900 3.000
PEW H461 C46 C47 109.470 3.000
PEW H462 C46 C47 109.470 3.000
PEW C46 C47 H471 109.470 3.000
PEW C46 C47 H472 109.470 3.000
PEW C46 C47 C48 111.000 3.000
PEW H471 C47 H472 107.900 3.000
PEW H471 C47 C48 109.470 3.000
PEW H472 C47 C48 109.470 3.000
PEW C47 C48 H483 109.470 3.000
PEW C47 C48 H482 109.470 3.000
PEW C47 C48 H481 109.470 3.000
PEW H483 C48 H482 109.470 3.000
PEW H483 C48 H481 109.470 3.000
PEW 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
PEW var_1 O11 C11 C12 C13 -0.013 20.000 3
PEW var_2 C11 C12 C13 C14 179.981 20.000 3
PEW var_3 C12 C13 C14 C15 179.982 20.000 3
PEW var_4 C13 C14 C15 C16 -179.984 20.000 3
PEW var_5 C14 C15 C16 C17 -179.988 20.000 3
PEW var_6 C15 C16 C17 C18 179.996 20.000 3
PEW var_7 C16 C17 C18 C19 179.984 20.000 3
PEW var_8 C17 C18 C19 C20 180.000 20.000 3
PEW var_9 C18 C19 C20 C21 -179.966 20.000 3
PEW var_10 C19 C20 C21 C22 -179.966 20.000 3
PEW var_11 C20 C21 C22 C23 180.000 20.000 3
PEW var_12 C21 C22 C23 C24 179.966 20.000 3
PEW var_13 C22 C23 C24 C25 179.982 20.000 3
PEW var_14 C23 C24 C25 C26 -179.996 20.000 3
PEW var_15 C24 C25 C26 H261 179.997 20.000 3
PEW var_16 O11 C11 O3 C3 0.024 20.000 1
PEW var_17 C11 O3 C3 C2 -179.968 20.000 1
PEW var_18 O3 C3 C2 O2 -66.655 20.000 3
PEW var_19 C3 C2 C1 O3P -54.981 20.000 3
PEW var_20 C2 C1 O3P P -179.969 20.000 1
PEW var_21 C1 O3P P O1P -55.023 20.000 1
PEW var_22 O3P P O4P C4 174.983 20.000 1
PEW var_23 P O4P C4 C5 -179.994 20.000 1
PEW var_24 O4P C4 C5 N6 64.983 20.000 3
PEW var_25 C4 C5 N6 HN61 66.238 20.000 1
PEW var_26 C3 C2 O2 C31 -149.454 20.000 1
PEW var_27 C2 O2 C31 C32 -179.987 20.000 1
PEW var_28 O2 C31 C32 C33 -179.983 20.000 3
PEW var_29 C31 C32 C33 C34 -179.984 20.000 3
PEW var_30 C32 C33 C34 C35 -179.972 20.000 3
PEW var_31 C33 C34 C35 C36 180.000 20.000 3
PEW var_32 C34 C35 C36 C37 179.972 20.000 3
PEW var_33 C35 C36 C37 C38 179.972 20.000 3
PEW var_34 C36 C37 C38 C39 180.000 20.000 3
PEW var_35 C37 C38 C39 C40 175.016 20.000 3
PEW var_36 C38 C39 C40 C41 180.000 20.000 3
PEW var_37 C39 C40 C41 C42 175.026 20.000 3
PEW var_38 C40 C41 C42 C43 -179.960 20.000 3
PEW var_39 C41 C42 C43 C44 179.996 20.000 3
PEW var_40 C42 C43 C44 C45 180.000 20.000 3
PEW var_41 C43 C44 C45 C46 180.000 20.000 3
PEW var_42 C44 C45 C46 C47 179.960 20.000 3
PEW var_43 C45 C46 C47 C48 179.960 20.000 3
PEW var_44 C46 C47 C48 H481 -59.976 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
PEW chir_01 C40 C41 BR2 C39 positiv
PEW chir_02 C39 C40 BR1 C38 negativ
PEW chir_03 C2 O2 C1 C3 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
PEW plan-1 C31 0.020
PEW plan-1 C32 0.020
PEW plan-1 O31 0.020
PEW plan-1 O2 0.020
PEW plan-2 N6 0.020
PEW plan-2 C5 0.020
PEW plan-2 HN61 0.020
PEW plan-2 HN62 0.020
PEW plan-3 C11 0.020
PEW plan-3 O3 0.020
PEW plan-3 O11 0.020
PEW plan-3 C12 0.020
# ------------------------------------------------------
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