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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
PGK PGK '"(1R)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL' non-polymer 129 53 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PGK
#
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
PGK O11 O O -0.500 0.000 0.000 0.000
PGK C11 C C 0.000 -0.928 -0.175 -0.820
PGK C12 C CH2 0.000 -0.894 0.517 -2.158
PGK H121 H H 0.000 -1.772 1.158 -2.259
PGK H122 H H 0.000 -0.897 -0.231 -2.954
PGK C13 C CH2 0.000 0.375 1.367 -2.260
PGK H131 H H 0.000 1.252 0.724 -2.157
PGK H132 H H 0.000 0.378 2.113 -1.463
PGK C14 C CH2 0.000 0.412 2.069 -3.618
PGK H141 H H 0.000 -0.467 2.710 -3.719
PGK H142 H H 0.000 0.408 1.321 -4.414
PGK C15 C CH2 0.000 1.679 2.919 -3.720
PGK H151 H H 0.000 2.556 2.276 -3.618
PGK H152 H H 0.000 1.681 3.665 -2.923
PGK C16 C CH2 0.000 1.715 3.621 -5.079
PGK H161 H H 0.000 0.837 4.262 -5.180
PGK H162 H H 0.000 1.712 2.874 -5.875
PGK C17 C CH2 0.000 2.983 4.471 -5.180
PGK H171 H H 0.000 3.860 3.828 -5.078
PGK H172 H H 0.000 2.985 5.217 -4.383
PGK C18 C CH2 0.000 3.020 5.173 -6.539
PGK H181 H H 0.000 2.141 5.814 -6.639
PGK H182 H H 0.000 3.016 4.425 -7.334
PGK C19 C CH2 0.000 4.288 6.023 -6.641
PGK H191 H H 0.000 5.165 5.380 -6.539
PGK H192 H H 0.000 4.291 6.769 -5.844
PGK C20 C CH2 0.000 4.323 6.725 -7.999
PGK H201 H H 0.000 3.445 7.367 -8.100
PGK H202 H H 0.000 4.320 5.978 -8.795
PGK C21 C CH2 0.000 5.592 7.575 -8.101
PGK H211 H H 0.000 6.469 6.933 -7.998
PGK H212 H H 0.000 5.595 8.322 -7.303
PGK C22 C CH2 0.000 5.628 8.278 -9.459
PGK H221 H H 0.000 4.750 8.919 -9.560
PGK H222 H H 0.000 5.624 7.530 -10.255
PGK C23 C CH2 0.000 6.896 9.126 -9.561
PGK H231 H H 0.000 7.773 8.483 -9.460
PGK H232 H H 0.000 6.899 9.872 -8.764
PGK C24 C CH2 0.000 6.932 9.830 -10.920
PGK H241 H H 0.000 6.054 10.471 -11.020
PGK H242 H H 0.000 6.928 9.083 -11.716
PGK C25 C CH2 0.000 8.201 10.678 -11.021
PGK H251 H H 0.000 9.077 10.035 -10.919
PGK H252 H H 0.000 8.203 11.425 -10.224
PGK C26 C CH3 0.000 8.237 11.381 -12.379
PGK H263 H H 0.000 8.235 10.658 -13.155
PGK H262 H H 0.000 7.386 12.005 -12.481
PGK H261 H H 0.000 9.114 11.971 -12.453
PGK O3 O O2 -0.500 -1.887 -0.924 -0.529
PGK C3 C CH2 0.000 -1.991 -1.646 0.782
PGK H31 H H 0.000 -1.987 -0.899 1.579
PGK H32 H H 0.000 -1.113 -2.287 0.883
PGK C2 C CH1 0.000 -3.260 -2.496 0.884
PGK H2 H H 0.000 -3.214 -3.085 1.811
PGK C1 C CH2 0.000 -3.324 -3.459 -0.303
PGK H11 H H 0.000 -4.271 -4.003 -0.278
PGK H12 H H 0.000 -2.496 -4.168 -0.241
PGK O3P O O2 0.000 -3.230 -2.720 -1.522
PGK P P P 0.000 -3.304 -3.790 -2.723
PGK O2P O OP -0.500 -4.638 -4.439 -2.724
PGK O4P O O2 0.000 -3.071 -3.039 -4.127
PGK C4 C CH2 0.000 -3.031 -4.050 -5.135
PGK H41 H H 0.000 -3.976 -4.597 -5.138
PGK H42 H H 0.000 -2.213 -4.742 -4.923
PGK C5 C CH1 0.000 -2.811 -3.400 -6.502
PGK H5 H H 0.000 -1.906 -2.777 -6.470
PGK C6 C CH2 0.000 -2.643 -4.489 -7.564
PGK H61 H H 0.000 -3.574 -5.052 -7.656
PGK H62 H H 0.000 -1.838 -5.164 -7.268
PGK O6 O OH1 0.000 -2.323 -3.885 -8.819
PGK HO6 H H 0.000 -2.217 -4.574 -9.489
PGK O5 O OH1 0.000 -3.939 -2.586 -6.830
PGK HO5 H H 0.000 -4.735 -3.135 -6.857
PGK O1P O OP -0.500 -2.254 -4.820 -2.532
PGK O2 O O2 -0.500 -4.501 -1.655 0.913
PGK C31 C C 0.000 -5.542 -1.996 1.516
PGK O31 O O -0.500 -5.579 -3.084 2.132
PGK C32 C CH2 0.000 -6.751 -1.096 1.499
PGK H321 H H 0.000 -7.079 -0.947 0.468
PGK H322 H H 0.000 -6.493 -0.132 1.942
PGK C33 C CH2 0.000 -7.879 -1.744 2.306
PGK H331 H H 0.000 -7.550 -1.894 3.336
PGK H332 H H 0.000 -8.136 -2.709 1.863
PGK C34 C CH2 0.000 -9.106 -0.831 2.290
PGK H341 H H 0.000 -9.434 -0.681 1.259
PGK H342 H H 0.000 -8.848 0.133 2.732
PGK C35 C CH2 0.000 -10.234 -1.479 3.096
PGK H351 H H 0.000 -9.904 -1.629 4.126
PGK H352 H H 0.000 -10.490 -2.443 2.652
PGK C36 C CH2 0.000 -11.462 -0.567 3.080
PGK H361 H H 0.000 -11.789 -0.417 2.049
PGK H362 H H 0.000 -11.203 0.398 3.522
PGK C37 C CH2 0.000 -12.589 -1.214 3.886
PGK H371 H H 0.000 -12.259 -1.365 4.916
PGK H372 H H 0.000 -12.845 -2.179 3.443
PGK C38 C CH2 0.000 -13.817 -0.301 3.870
PGK H381 H H 0.000 -14.145 -0.151 2.839
PGK H382 H H 0.000 -13.559 0.663 4.313
PGK C39 C CH1 0.000 -14.945 -0.949 4.676
PGK H39 H H 0.000 -14.585 -1.181 5.688
PGK BR1 BR BR 0.000 -15.518 -2.606 3.788
PGK C40 C CH1 0.000 -16.128 0.017 4.765
PGK H40 H H 0.000 -15.809 0.944 5.262
PGK BR2 BR BR 0.000 -16.773 0.432 2.954
PGK C41 C CH2 0.000 -17.256 -0.631 5.571
PGK H411 H H 0.000 -16.874 -0.943 6.545
PGK H412 H H 0.000 -17.633 -1.502 5.033
PGK C42 C CH2 0.000 -18.388 0.380 5.766
PGK H421 H H 0.000 -18.769 0.693 4.792
PGK H422 H H 0.000 -18.009 1.252 6.304
PGK C43 C CH2 0.000 -19.516 -0.267 6.573
PGK H431 H H 0.000 -19.133 -0.580 7.546
PGK H432 H H 0.000 -19.893 -1.139 6.034
PGK C44 C CH2 0.000 -20.649 0.743 6.768
PGK H441 H H 0.000 -21.029 1.055 5.793
PGK H442 H H 0.000 -20.270 1.614 7.305
PGK C45 C CH2 0.000 -21.776 0.095 7.574
PGK H451 H H 0.000 -21.394 -0.217 8.548
PGK H452 H H 0.000 -22.154 -0.777 7.036
PGK C46 C CH2 0.000 -22.908 1.105 7.769
PGK H461 H H 0.000 -23.289 1.417 6.795
PGK H462 H H 0.000 -22.529 1.977 8.307
PGK C47 C CH2 0.000 -24.036 0.458 8.576
PGK H471 H H 0.000 -23.653 0.145 9.549
PGK H472 H H 0.000 -24.413 -0.415 8.037
PGK C48 C CH3 0.000 -25.169 1.467 8.771
PGK H483 H H 0.000 -24.805 2.315 9.294
PGK H482 H H 0.000 -25.542 1.772 7.827
PGK H481 H H 0.000 -25.952 1.021 9.329
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
PGK O11 n/a C11 START
PGK C11 O11 O3 .
PGK C12 C11 C13 .
PGK H121 C12 . .
PGK H122 C12 . .
PGK C13 C12 C14 .
PGK H131 C13 . .
PGK H132 C13 . .
PGK C14 C13 C15 .
PGK H141 C14 . .
PGK H142 C14 . .
PGK C15 C14 C16 .
PGK H151 C15 . .
PGK H152 C15 . .
PGK C16 C15 C17 .
PGK H161 C16 . .
PGK H162 C16 . .
PGK C17 C16 C18 .
PGK H171 C17 . .
PGK H172 C17 . .
PGK C18 C17 C19 .
PGK H181 C18 . .
PGK H182 C18 . .
PGK C19 C18 C20 .
PGK H191 C19 . .
PGK H192 C19 . .
PGK C20 C19 C21 .
PGK H201 C20 . .
PGK H202 C20 . .
PGK C21 C20 C22 .
PGK H211 C21 . .
PGK H212 C21 . .
PGK C22 C21 C23 .
PGK H221 C22 . .
PGK H222 C22 . .
PGK C23 C22 C24 .
PGK H231 C23 . .
PGK H232 C23 . .
PGK C24 C23 C25 .
PGK H241 C24 . .
PGK H242 C24 . .
PGK C25 C24 C26 .
PGK H251 C25 . .
PGK H252 C25 . .
PGK C26 C25 H261 .
PGK H263 C26 . .
PGK H262 C26 . .
PGK H261 C26 . .
PGK O3 C11 C3 .
PGK C3 O3 C2 .
PGK H31 C3 . .
PGK H32 C3 . .
PGK C2 C3 O2 .
PGK H2 C2 . .
PGK C1 C2 O3P .
PGK H11 C1 . .
PGK H12 C1 . .
PGK O3P C1 P .
PGK P O3P O1P .
PGK O2P P . .
PGK O4P P C4 .
PGK C4 O4P C5 .
PGK H41 C4 . .
PGK H42 C4 . .
PGK C5 C4 O5 .
PGK H5 C5 . .
PGK C6 C5 O6 .
PGK H61 C6 . .
PGK H62 C6 . .
PGK O6 C6 HO6 .
PGK HO6 O6 . .
PGK O5 C5 HO5 .
PGK HO5 O5 . .
PGK O1P P . .
PGK O2 C2 C31 .
PGK C31 O2 C32 .
PGK O31 C31 . .
PGK C32 C31 C33 .
PGK H321 C32 . .
PGK H322 C32 . .
PGK C33 C32 C34 .
PGK H331 C33 . .
PGK H332 C33 . .
PGK C34 C33 C35 .
PGK H341 C34 . .
PGK H342 C34 . .
PGK C35 C34 C36 .
PGK H351 C35 . .
PGK H352 C35 . .
PGK C36 C35 C37 .
PGK H361 C36 . .
PGK H362 C36 . .
PGK C37 C36 C38 .
PGK H371 C37 . .
PGK H372 C37 . .
PGK C38 C37 C39 .
PGK H381 C38 . .
PGK H382 C38 . .
PGK C39 C38 C40 .
PGK H39 C39 . .
PGK BR1 C39 . .
PGK C40 C39 C41 .
PGK H40 C40 . .
PGK BR2 C40 . .
PGK C41 C40 C42 .
PGK H411 C41 . .
PGK H412 C41 . .
PGK C42 C41 C43 .
PGK H421 C42 . .
PGK H422 C42 . .
PGK C43 C42 C44 .
PGK H431 C43 . .
PGK H432 C43 . .
PGK C44 C43 C45 .
PGK H441 C44 . .
PGK H442 C44 . .
PGK C45 C44 C46 .
PGK H451 C45 . .
PGK H452 C45 . .
PGK C46 C45 C47 .
PGK H461 C46 . .
PGK H462 C46 . .
PGK C47 C46 C48 .
PGK H471 C47 . .
PGK H472 C47 . .
PGK C48 C47 H481 .
PGK H483 C48 . .
PGK H482 C48 . .
PGK 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
PGK C48 C47 single 1.513 0.020
PGK H481 C48 single 1.059 0.020
PGK H482 C48 single 1.059 0.020
PGK H483 C48 single 1.059 0.020
PGK C47 C46 single 1.524 0.020
PGK H471 C47 single 1.092 0.020
PGK H472 C47 single 1.092 0.020
PGK C46 C45 single 1.524 0.020
PGK H461 C46 single 1.092 0.020
PGK H462 C46 single 1.092 0.020
PGK C45 C44 single 1.524 0.020
PGK H451 C45 single 1.092 0.020
PGK H452 C45 single 1.092 0.020
PGK C44 C43 single 1.524 0.020
PGK H441 C44 single 1.092 0.020
PGK H442 C44 single 1.092 0.020
PGK C43 C42 single 1.524 0.020
PGK H431 C43 single 1.092 0.020
PGK H432 C43 single 1.092 0.020
PGK C42 C41 single 1.524 0.020
PGK H421 C42 single 1.092 0.020
PGK H422 C42 single 1.092 0.020
PGK C41 C40 single 1.524 0.020
PGK H411 C41 single 1.092 0.020
PGK H412 C41 single 1.092 0.020
PGK BR2 C40 single 2.015 0.020
PGK C40 C39 single 1.524 0.020
PGK H40 C40 single 1.099 0.020
PGK BR1 C39 single 2.015 0.020
PGK C39 C38 single 1.524 0.020
PGK H39 C39 single 1.099 0.020
PGK C38 C37 single 1.524 0.020
PGK H381 C38 single 1.092 0.020
PGK H382 C38 single 1.092 0.020
PGK C37 C36 single 1.524 0.020
PGK H371 C37 single 1.092 0.020
PGK H372 C37 single 1.092 0.020
PGK C36 C35 single 1.524 0.020
PGK H361 C36 single 1.092 0.020
PGK H362 C36 single 1.092 0.020
PGK C35 C34 single 1.524 0.020
PGK H351 C35 single 1.092 0.020
PGK H352 C35 single 1.092 0.020
PGK C34 C33 single 1.524 0.020
PGK H341 C34 single 1.092 0.020
PGK H342 C34 single 1.092 0.020
PGK C33 C32 single 1.524 0.020
PGK H331 C33 single 1.092 0.020
PGK H332 C33 single 1.092 0.020
PGK C32 C31 single 1.510 0.020
PGK H321 C32 single 1.092 0.020
PGK H322 C32 single 1.092 0.020
PGK O31 C31 deloc 1.220 0.020
PGK C31 O2 deloc 1.454 0.020
PGK O2 C2 single 1.426 0.020
PGK C1 C2 single 1.524 0.020
PGK C2 C3 single 1.524 0.020
PGK H2 C2 single 1.099 0.020
PGK O3P C1 single 1.426 0.020
PGK H11 C1 single 1.092 0.020
PGK H12 C1 single 1.092 0.020
PGK P O3P single 1.610 0.020
PGK O1P P deloc 1.510 0.020
PGK O2P P deloc 1.510 0.020
PGK O4P P single 1.610 0.020
PGK C4 O4P single 1.426 0.020
PGK C5 C4 single 1.524 0.020
PGK H41 C4 single 1.092 0.020
PGK H42 C4 single 1.092 0.020
PGK O5 C5 single 1.432 0.020
PGK C6 C5 single 1.524 0.020
PGK H5 C5 single 1.099 0.020
PGK HO5 O5 single 0.967 0.020
PGK O6 C6 single 1.432 0.020
PGK H61 C6 single 1.092 0.020
PGK H62 C6 single 1.092 0.020
PGK HO6 O6 single 0.967 0.020
PGK C3 O3 single 1.426 0.020
PGK H31 C3 single 1.092 0.020
PGK H32 C3 single 1.092 0.020
PGK O3 C11 deloc 1.454 0.020
PGK C11 O11 deloc 1.220 0.020
PGK C12 C11 single 1.510 0.020
PGK C13 C12 single 1.524 0.020
PGK H121 C12 single 1.092 0.020
PGK H122 C12 single 1.092 0.020
PGK C14 C13 single 1.524 0.020
PGK H131 C13 single 1.092 0.020
PGK H132 C13 single 1.092 0.020
PGK C15 C14 single 1.524 0.020
PGK H141 C14 single 1.092 0.020
PGK H142 C14 single 1.092 0.020
PGK C16 C15 single 1.524 0.020
PGK H151 C15 single 1.092 0.020
PGK H152 C15 single 1.092 0.020
PGK C17 C16 single 1.524 0.020
PGK H161 C16 single 1.092 0.020
PGK H162 C16 single 1.092 0.020
PGK C18 C17 single 1.524 0.020
PGK H171 C17 single 1.092 0.020
PGK H172 C17 single 1.092 0.020
PGK C19 C18 single 1.524 0.020
PGK H181 C18 single 1.092 0.020
PGK H182 C18 single 1.092 0.020
PGK C20 C19 single 1.524 0.020
PGK H191 C19 single 1.092 0.020
PGK H192 C19 single 1.092 0.020
PGK C21 C20 single 1.524 0.020
PGK H201 C20 single 1.092 0.020
PGK H202 C20 single 1.092 0.020
PGK C22 C21 single 1.524 0.020
PGK H211 C21 single 1.092 0.020
PGK H212 C21 single 1.092 0.020
PGK C23 C22 single 1.524 0.020
PGK H221 C22 single 1.092 0.020
PGK H222 C22 single 1.092 0.020
PGK C24 C23 single 1.524 0.020
PGK H231 C23 single 1.092 0.020
PGK H232 C23 single 1.092 0.020
PGK C25 C24 single 1.524 0.020
PGK H241 C24 single 1.092 0.020
PGK H242 C24 single 1.092 0.020
PGK C26 C25 single 1.513 0.020
PGK H251 C25 single 1.092 0.020
PGK H252 C25 single 1.092 0.020
PGK H261 C26 single 1.059 0.020
PGK H262 C26 single 1.059 0.020
PGK 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
PGK O11 C11 C12 120.500 3.000
PGK O11 C11 O3 119.000 3.000
PGK C12 C11 O3 120.000 3.000
PGK C11 C12 H121 109.470 3.000
PGK C11 C12 H122 109.470 3.000
PGK C11 C12 C13 109.470 3.000
PGK H121 C12 H122 107.900 3.000
PGK H121 C12 C13 109.470 3.000
PGK H122 C12 C13 109.470 3.000
PGK C12 C13 H131 109.470 3.000
PGK C12 C13 H132 109.470 3.000
PGK C12 C13 C14 111.000 3.000
PGK H131 C13 H132 107.900 3.000
PGK H131 C13 C14 109.470 3.000
PGK H132 C13 C14 109.470 3.000
PGK C13 C14 H141 109.470 3.000
PGK C13 C14 H142 109.470 3.000
PGK C13 C14 C15 111.000 3.000
PGK H141 C14 H142 107.900 3.000
PGK H141 C14 C15 109.470 3.000
PGK H142 C14 C15 109.470 3.000
PGK C14 C15 H151 109.470 3.000
PGK C14 C15 H152 109.470 3.000
PGK C14 C15 C16 111.000 3.000
PGK H151 C15 H152 107.900 3.000
PGK H151 C15 C16 109.470 3.000
PGK H152 C15 C16 109.470 3.000
PGK C15 C16 H161 109.470 3.000
PGK C15 C16 H162 109.470 3.000
PGK C15 C16 C17 111.000 3.000
PGK H161 C16 H162 107.900 3.000
PGK H161 C16 C17 109.470 3.000
PGK H162 C16 C17 109.470 3.000
PGK C16 C17 H171 109.470 3.000
PGK C16 C17 H172 109.470 3.000
PGK C16 C17 C18 111.000 3.000
PGK H171 C17 H172 107.900 3.000
PGK H171 C17 C18 109.470 3.000
PGK H172 C17 C18 109.470 3.000
PGK C17 C18 H181 109.470 3.000
PGK C17 C18 H182 109.470 3.000
PGK C17 C18 C19 111.000 3.000
PGK H181 C18 H182 107.900 3.000
PGK H181 C18 C19 109.470 3.000
PGK H182 C18 C19 109.470 3.000
PGK C18 C19 H191 109.470 3.000
PGK C18 C19 H192 109.470 3.000
PGK C18 C19 C20 111.000 3.000
PGK H191 C19 H192 107.900 3.000
PGK H191 C19 C20 109.470 3.000
PGK H192 C19 C20 109.470 3.000
PGK C19 C20 H201 109.470 3.000
PGK C19 C20 H202 109.470 3.000
PGK C19 C20 C21 111.000 3.000
PGK H201 C20 H202 107.900 3.000
PGK H201 C20 C21 109.470 3.000
PGK H202 C20 C21 109.470 3.000
PGK C20 C21 H211 109.470 3.000
PGK C20 C21 H212 109.470 3.000
PGK C20 C21 C22 111.000 3.000
PGK H211 C21 H212 107.900 3.000
PGK H211 C21 C22 109.470 3.000
PGK H212 C21 C22 109.470 3.000
PGK C21 C22 H221 109.470 3.000
PGK C21 C22 H222 109.470 3.000
PGK C21 C22 C23 111.000 3.000
PGK H221 C22 H222 107.900 3.000
PGK H221 C22 C23 109.470 3.000
PGK H222 C22 C23 109.470 3.000
PGK C22 C23 H231 109.470 3.000
PGK C22 C23 H232 109.470 3.000
PGK C22 C23 C24 111.000 3.000
PGK H231 C23 H232 107.900 3.000
PGK H231 C23 C24 109.470 3.000
PGK H232 C23 C24 109.470 3.000
PGK C23 C24 H241 109.470 3.000
PGK C23 C24 H242 109.470 3.000
PGK C23 C24 C25 111.000 3.000
PGK H241 C24 H242 107.900 3.000
PGK H241 C24 C25 109.470 3.000
PGK H242 C24 C25 109.470 3.000
PGK C24 C25 H251 109.470 3.000
PGK C24 C25 H252 109.470 3.000
PGK C24 C25 C26 111.000 3.000
PGK H251 C25 H252 107.900 3.000
PGK H251 C25 C26 109.470 3.000
PGK H252 C25 C26 109.470 3.000
PGK C25 C26 H263 109.470 3.000
PGK C25 C26 H262 109.470 3.000
PGK C25 C26 H261 109.470 3.000
PGK H263 C26 H262 109.470 3.000
PGK H263 C26 H261 109.470 3.000
PGK H262 C26 H261 109.470 3.000
PGK C11 O3 C3 120.000 3.000
PGK O3 C3 H31 109.470 3.000
PGK O3 C3 H32 109.470 3.000
PGK O3 C3 C2 109.470 3.000
PGK H31 C3 H32 107.900 3.000
PGK H31 C3 C2 109.470 3.000
PGK H32 C3 C2 109.470 3.000
PGK C3 C2 H2 108.340 3.000
PGK C3 C2 C1 109.470 3.000
PGK C3 C2 O2 109.470 3.000
PGK H2 C2 C1 108.340 3.000
PGK H2 C2 O2 109.470 3.000
PGK C1 C2 O2 109.470 3.000
PGK C2 C1 H11 109.470 3.000
PGK C2 C1 H12 109.470 3.000
PGK C2 C1 O3P 109.470 3.000
PGK H11 C1 H12 107.900 3.000
PGK H11 C1 O3P 109.470 3.000
PGK H12 C1 O3P 109.470 3.000
PGK C1 O3P P 120.500 3.000
PGK O3P P O4P 102.600 3.000
PGK O3P P O2P 108.200 3.000
PGK O3P P O1P 108.200 3.000
PGK O4P P O2P 108.200 3.000
PGK O4P P O1P 108.200 3.000
PGK O2P P O1P 119.900 3.000
PGK P O4P C4 120.500 3.000
PGK O4P C4 H41 109.470 3.000
PGK O4P C4 H42 109.470 3.000
PGK O4P C4 C5 109.470 3.000
PGK H41 C4 H42 107.900 3.000
PGK H41 C4 C5 109.470 3.000
PGK H42 C4 C5 109.470 3.000
PGK C4 C5 H5 108.340 3.000
PGK C4 C5 C6 109.470 3.000
PGK C4 C5 O5 109.470 3.000
PGK H5 C5 C6 108.340 3.000
PGK H5 C5 O5 109.470 3.000
PGK C6 C5 O5 109.470 3.000
PGK C5 C6 H61 109.470 3.000
PGK C5 C6 H62 109.470 3.000
PGK C5 C6 O6 109.470 3.000
PGK H61 C6 H62 107.900 3.000
PGK H61 C6 O6 109.470 3.000
PGK H62 C6 O6 109.470 3.000
PGK C6 O6 HO6 109.470 3.000
PGK C5 O5 HO5 109.470 3.000
PGK C2 O2 C31 111.800 3.000
PGK O2 C31 O31 119.000 3.000
PGK O2 C31 C32 120.000 3.000
PGK O31 C31 C32 120.500 3.000
PGK C31 C32 H321 109.470 3.000
PGK C31 C32 H322 109.470 3.000
PGK C31 C32 C33 109.470 3.000
PGK H321 C32 H322 107.900 3.000
PGK H321 C32 C33 109.470 3.000
PGK H322 C32 C33 109.470 3.000
PGK C32 C33 H331 109.470 3.000
PGK C32 C33 H332 109.470 3.000
PGK C32 C33 C34 111.000 3.000
PGK H331 C33 H332 107.900 3.000
PGK H331 C33 C34 109.470 3.000
PGK H332 C33 C34 109.470 3.000
PGK C33 C34 H341 109.470 3.000
PGK C33 C34 H342 109.470 3.000
PGK C33 C34 C35 111.000 3.000
PGK H341 C34 H342 107.900 3.000
PGK H341 C34 C35 109.470 3.000
PGK H342 C34 C35 109.470 3.000
PGK C34 C35 H351 109.470 3.000
PGK C34 C35 H352 109.470 3.000
PGK C34 C35 C36 111.000 3.000
PGK H351 C35 H352 107.900 3.000
PGK H351 C35 C36 109.470 3.000
PGK H352 C35 C36 109.470 3.000
PGK C35 C36 H361 109.470 3.000
PGK C35 C36 H362 109.470 3.000
PGK C35 C36 C37 111.000 3.000
PGK H361 C36 H362 107.900 3.000
PGK H361 C36 C37 109.470 3.000
PGK H362 C36 C37 109.470 3.000
PGK C36 C37 H371 109.470 3.000
PGK C36 C37 H372 109.470 3.000
PGK C36 C37 C38 111.000 3.000
PGK H371 C37 H372 107.900 3.000
PGK H371 C37 C38 109.470 3.000
PGK H372 C37 C38 109.470 3.000
PGK C37 C38 H381 109.470 3.000
PGK C37 C38 H382 109.470 3.000
PGK C37 C38 C39 111.000 3.000
PGK H381 C38 H382 107.900 3.000
PGK H381 C38 C39 109.470 3.000
PGK H382 C38 C39 109.470 3.000
PGK C38 C39 H39 108.340 3.000
PGK C38 C39 BR1 109.500 3.000
PGK C38 C39 C40 111.000 3.000
PGK H39 C39 BR1 109.500 3.000
PGK H39 C39 C40 108.340 3.000
PGK BR1 C39 C40 109.500 3.000
PGK C39 C40 H40 108.340 3.000
PGK C39 C40 BR2 109.500 3.000
PGK C39 C40 C41 111.000 3.000
PGK H40 C40 BR2 109.500 3.000
PGK H40 C40 C41 108.340 3.000
PGK BR2 C40 C41 109.500 3.000
PGK C40 C41 H411 109.470 3.000
PGK C40 C41 H412 109.470 3.000
PGK C40 C41 C42 111.000 3.000
PGK H411 C41 H412 107.900 3.000
PGK H411 C41 C42 109.470 3.000
PGK H412 C41 C42 109.470 3.000
PGK C41 C42 H421 109.470 3.000
PGK C41 C42 H422 109.470 3.000
PGK C41 C42 C43 111.000 3.000
PGK H421 C42 H422 107.900 3.000
PGK H421 C42 C43 109.470 3.000
PGK H422 C42 C43 109.470 3.000
PGK C42 C43 H431 109.470 3.000
PGK C42 C43 H432 109.470 3.000
PGK C42 C43 C44 111.000 3.000
PGK H431 C43 H432 107.900 3.000
PGK H431 C43 C44 109.470 3.000
PGK H432 C43 C44 109.470 3.000
PGK C43 C44 H441 109.470 3.000
PGK C43 C44 H442 109.470 3.000
PGK C43 C44 C45 111.000 3.000
PGK H441 C44 H442 107.900 3.000
PGK H441 C44 C45 109.470 3.000
PGK H442 C44 C45 109.470 3.000
PGK C44 C45 H451 109.470 3.000
PGK C44 C45 H452 109.470 3.000
PGK C44 C45 C46 111.000 3.000
PGK H451 C45 H452 107.900 3.000
PGK H451 C45 C46 109.470 3.000
PGK H452 C45 C46 109.470 3.000
PGK C45 C46 H461 109.470 3.000
PGK C45 C46 H462 109.470 3.000
PGK C45 C46 C47 111.000 3.000
PGK H461 C46 H462 107.900 3.000
PGK H461 C46 C47 109.470 3.000
PGK H462 C46 C47 109.470 3.000
PGK C46 C47 H471 109.470 3.000
PGK C46 C47 H472 109.470 3.000
PGK C46 C47 C48 111.000 3.000
PGK H471 C47 H472 107.900 3.000
PGK H471 C47 C48 109.470 3.000
PGK H472 C47 C48 109.470 3.000
PGK C47 C48 H483 109.470 3.000
PGK C47 C48 H482 109.470 3.000
PGK C47 C48 H481 109.470 3.000
PGK H483 C48 H482 109.470 3.000
PGK H483 C48 H481 109.470 3.000
PGK 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
PGK var_1 O11 C11 C12 C13 0.042 20.000 3
PGK var_2 C11 C12 C13 C14 179.987 20.000 3
PGK var_3 C12 C13 C14 C15 179.989 20.000 3
PGK var_4 C13 C14 C15 C16 180.000 20.000 3
PGK var_5 C14 C15 C16 C17 179.993 20.000 3
PGK var_6 C15 C16 C17 C18 180.000 20.000 3
PGK var_7 C16 C17 C18 C19 -179.974 20.000 3
PGK var_8 C17 C18 C19 C20 -179.982 20.000 3
PGK var_9 C18 C19 C20 C21 179.993 20.000 3
PGK var_10 C19 C20 C21 C22 179.982 20.000 3
PGK var_11 C20 C21 C22 C23 -179.976 20.000 3
PGK var_12 C21 C22 C23 C24 -179.966 20.000 3
PGK var_13 C22 C23 C24 C25 179.993 20.000 3
PGK var_14 C23 C24 C25 C26 179.966 20.000 3
PGK var_15 C24 C25 C26 H261 179.950 20.000 3
PGK var_16 O11 C11 O3 C3 -0.077 20.000 1
PGK var_17 C11 O3 C3 C2 -179.976 20.000 1
PGK var_18 O3 C3 C2 O2 -66.627 20.000 3
PGK var_19 C3 C2 C1 O3P -55.011 20.000 3
PGK var_20 C2 C1 O3P P -179.996 20.000 1
PGK var_21 C1 O3P P O1P -54.963 20.000 1
PGK var_22 O3P P O4P C4 175.015 20.000 1
PGK var_23 P O4P C4 C5 179.998 20.000 1
PGK var_24 O4P C4 C5 O5 -65.042 20.000 3
PGK var_25 C4 C5 C6 O6 -175.033 20.000 3
PGK var_26 C5 C6 O6 HO6 179.959 20.000 1
PGK var_27 C4 C5 O5 HO5 -59.963 20.000 1
PGK var_28 C3 C2 O2 C31 -149.435 20.000 1
PGK var_29 C2 O2 C31 C32 -179.973 20.000 1
PGK var_30 O2 C31 C32 C33 -179.998 20.000 3
PGK var_31 C31 C32 C33 C34 179.983 20.000 3
PGK var_32 C32 C33 C34 C35 179.998 20.000 3
PGK var_33 C33 C34 C35 C36 -179.987 20.000 3
PGK var_34 C34 C35 C36 C37 180.000 20.000 3
PGK var_35 C35 C36 C37 C38 179.985 20.000 3
PGK var_36 C36 C37 C38 C39 180.000 20.000 3
PGK var_37 C37 C38 C39 C40 175.021 20.000 3
PGK var_38 C38 C39 C40 C41 180.000 20.000 3
PGK var_39 C39 C40 C41 C42 174.980 20.000 3
PGK var_40 C40 C41 C42 C43 180.000 20.000 3
PGK var_41 C41 C42 C43 C44 -179.991 20.000 3
PGK var_42 C42 C43 C44 C45 180.000 20.000 3
PGK var_43 C43 C44 C45 C46 180.000 20.000 3
PGK var_44 C44 C45 C46 C47 180.000 20.000 3
PGK var_45 C45 C46 C47 C48 -180.000 20.000 3
PGK var_46 C46 C47 C48 H481 179.975 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
PGK chir_01 C40 C41 BR2 C39 positiv
PGK chir_02 C39 C40 BR1 C38 negativ
PGK chir_03 C2 O2 C1 C3 negativ
PGK chir_04 C5 C4 O5 C6 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
PGK plan-1 C31 0.020
PGK plan-1 C32 0.020
PGK plan-1 O31 0.020
PGK plan-1 O2 0.020
PGK plan-2 C11 0.020
PGK plan-2 O3 0.020
PGK plan-2 O11 0.020
PGK plan-2 C12 0.020
# ------------------------------------------------------
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