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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
PDJ PDJ '(2R)-3-{[(2R)-2-AMINO-3-HYDROXYPROPY' non-polymer 120 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PDJ
#
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
PDJ O47 O O -0.500 0.000 0.000 0.000
PDJ C46 C C 0.000 -1.166 -0.442 -0.105
PDJ C45 C CH2 0.000 -1.417 -1.744 -0.820
PDJ H451 H H 0.000 -2.082 -1.569 -1.670
PDJ H452 H H 0.000 -1.886 -2.452 -0.134
PDJ C44 C CH2 0.000 -0.089 -2.316 -1.319
PDJ H441 H H 0.000 0.574 -2.488 -0.469
PDJ H442 H H 0.000 0.378 -1.607 -2.005
PDJ C43 C CH2 0.000 -0.344 -3.639 -2.046
PDJ H431 H H 0.000 -1.007 -3.465 -2.895
PDJ H432 H H 0.000 -0.812 -4.347 -1.358
PDJ C42 C CH2 0.000 0.985 -4.212 -2.543
PDJ H421 H H 0.000 1.648 -4.384 -1.693
PDJ H422 H H 0.000 1.453 -3.502 -3.229
PDJ C41 C CH2 0.000 0.730 -5.534 -3.269
PDJ H411 H H 0.000 0.066 -5.360 -4.118
PDJ H412 H H 0.000 0.262 -6.242 -2.582
PDJ C40 C CH2 0.000 2.058 -6.106 -3.768
PDJ H401 H H 0.000 2.722 -6.279 -2.918
PDJ H402 H H 0.000 2.525 -5.397 -4.455
PDJ C39 C CH2 0.000 1.802 -7.429 -4.494
PDJ H391 H H 0.000 1.138 -7.255 -5.343
PDJ H392 H H 0.000 1.335 -8.137 -3.807
PDJ C38 C CH2 0.000 3.131 -8.002 -4.993
PDJ H381 H H 0.000 3.794 -8.174 -4.142
PDJ H382 H H 0.000 3.597 -7.292 -5.679
PDJ C37 C CH2 0.000 2.876 -9.324 -5.719
PDJ H371 H H 0.000 2.212 -9.150 -6.568
PDJ H372 H H 0.000 2.408 -10.032 -5.032
PDJ C36 C CH2 0.000 4.205 -9.897 -6.218
PDJ H361 H H 0.000 4.868 -10.069 -5.368
PDJ H362 H H 0.000 4.671 -9.187 -6.904
PDJ C35 C CH2 0.000 3.949 -11.219 -6.944
PDJ H351 H H 0.000 3.285 -11.045 -7.793
PDJ H352 H H 0.000 3.482 -11.927 -6.257
PDJ C34 C CH2 0.000 5.278 -11.791 -7.442
PDJ H341 H H 0.000 5.941 -11.964 -6.592
PDJ H342 H H 0.000 5.744 -11.082 -8.129
PDJ C33 C CH2 0.000 5.022 -13.113 -8.169
PDJ H331 H H 0.000 4.359 -12.939 -9.018
PDJ H332 H H 0.000 4.554 -13.821 -7.481
PDJ C32 C CH2 0.000 6.351 -13.686 -8.666
PDJ H321 H H 0.000 7.014 -13.859 -7.816
PDJ H322 H H 0.000 6.819 -12.977 -9.352
PDJ C31 C CH3 0.000 6.095 -15.008 -9.393
PDJ H313 H H 0.000 7.014 -15.408 -9.740
PDJ H312 H H 0.000 5.641 -15.699 -8.729
PDJ H311 H H 0.000 5.452 -14.842 -10.220
PDJ O2 O O2 -0.500 -2.123 0.198 0.384
PDJ C2 C CH1 0.000 -1.877 1.491 1.095
PDJ H2 H H 0.000 -0.874 1.459 1.543
PDJ C1 C CH2 0.000 -1.924 2.642 0.088
PDJ H11 H H 0.000 -1.688 3.579 0.597
PDJ H12 H H 0.000 -2.925 2.706 -0.343
PDJ SG S S2 0.000 -0.714 2.344 -1.229
PDJ CB C CH2 0.000 -0.917 3.790 -2.305
PDJ HB1 H H 0.000 -0.705 4.699 -1.737
PDJ HB2 H H 0.000 -1.943 3.826 -2.677
PDJ CA C CH1 0.000 0.051 3.688 -3.485
PDJ HA H H 0.000 -0.162 2.774 -4.056
PDJ N N NH2 0.000 1.431 3.641 -2.984
PDJ HN2 H H 0.000 1.619 3.738 -1.993
PDJ HN1 H H 0.000 2.204 3.512 -3.626
PDJ C C CH2 0.000 -0.120 4.908 -4.393
PDJ H1 H H 0.000 0.177 5.808 -3.851
PDJ H2A H H 0.000 -1.166 4.994 -4.692
PDJ O O OH1 0.000 0.699 4.757 -5.554
PDJ HO H H 0.000 0.590 5.528 -6.126
PDJ C3 C CH2 0.000 -2.898 1.742 2.206
PDJ H31 H H 0.000 -2.576 2.624 2.764
PDJ H32 H H 0.000 -2.893 0.873 2.868
PDJ O3 O O2 -0.500 -4.280 1.961 1.678
PDJ C26 C C 0.000 -5.226 2.180 2.466
PDJ O28 O O -0.500 -5.017 2.216 3.699
PDJ C25 C CH2 0.000 -6.618 2.400 1.932
PDJ H251 H H 0.000 -6.936 1.517 1.374
PDJ H252 H H 0.000 -6.619 3.268 1.269
PDJ C24 C CH2 0.000 -7.579 2.644 3.096
PDJ H241 H H 0.000 -7.259 3.527 3.653
PDJ H242 H H 0.000 -7.575 1.776 3.758
PDJ C23 C CH2 0.000 -8.992 2.867 2.553
PDJ H231 H H 0.000 -9.310 1.984 1.995
PDJ H232 H H 0.000 -8.994 3.735 1.891
PDJ C22 C CH2 0.000 -9.953 3.111 3.718
PDJ H221 H H 0.000 -9.632 3.993 4.275
PDJ H222 H H 0.000 -9.950 2.242 4.379
PDJ C21 C CH2 0.000 -11.366 3.335 3.174
PDJ H211 H H 0.000 -11.685 2.452 2.616
PDJ H212 H H 0.000 -11.367 4.203 2.512
PDJ C20 C CH2 0.000 -12.328 3.579 4.339
PDJ H201 H H 0.000 -12.007 4.462 4.896
PDJ H202 H H 0.000 -12.324 2.711 5.001
PDJ C19 C CH2 0.000 -13.741 3.802 3.796
PDJ H191 H H 0.000 -14.059 2.919 3.238
PDJ H192 H H 0.000 -13.742 4.670 3.133
PDJ C18 C CH2 0.000 -14.703 4.046 4.961
PDJ H181 H H 0.000 -14.382 4.928 5.518
PDJ H182 H H 0.000 -14.699 3.177 5.623
PDJ C17 C CH2 0.000 -16.115 4.270 4.417
PDJ H171 H H 0.000 -16.434 3.387 3.859
PDJ H172 H H 0.000 -16.116 5.138 3.755
PDJ C16 C CH2 0.000 -17.077 4.514 5.582
PDJ H161 H H 0.000 -16.756 5.397 6.139
PDJ H162 H H 0.000 -17.073 3.646 6.244
PDJ C15 C CH2 0.000 -18.489 4.737 5.039
PDJ H151 H H 0.000 -18.808 3.854 4.481
PDJ H152 H H 0.000 -18.491 5.605 4.376
PDJ C14 C CH2 0.000 -19.451 4.981 6.203
PDJ H141 H H 0.000 -19.131 5.864 6.761
PDJ H142 H H 0.000 -19.448 4.113 6.866
PDJ C13 C CH2 0.000 -20.864 5.204 5.660
PDJ H131 H H 0.000 -21.182 4.321 5.102
PDJ H132 H H 0.000 -20.866 6.072 4.997
PDJ C12 C CH2 0.000 -21.826 5.448 6.824
PDJ H121 H H 0.000 -21.505 6.330 7.382
PDJ H122 H H 0.000 -21.823 4.580 7.486
PDJ C11 C CH3 0.000 -23.238 5.672 6.281
PDJ H113 H H 0.000 -23.244 6.515 5.638
PDJ H112 H H 0.000 -23.552 4.817 5.738
PDJ H111 H H 0.000 -23.908 5.841 7.085
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
PDJ O47 n/a C46 START
PDJ C46 O47 O2 .
PDJ C45 C46 C44 .
PDJ H451 C45 . .
PDJ H452 C45 . .
PDJ C44 C45 C43 .
PDJ H441 C44 . .
PDJ H442 C44 . .
PDJ C43 C44 C42 .
PDJ H431 C43 . .
PDJ H432 C43 . .
PDJ C42 C43 C41 .
PDJ H421 C42 . .
PDJ H422 C42 . .
PDJ C41 C42 C40 .
PDJ H411 C41 . .
PDJ H412 C41 . .
PDJ C40 C41 C39 .
PDJ H401 C40 . .
PDJ H402 C40 . .
PDJ C39 C40 C38 .
PDJ H391 C39 . .
PDJ H392 C39 . .
PDJ C38 C39 C37 .
PDJ H381 C38 . .
PDJ H382 C38 . .
PDJ C37 C38 C36 .
PDJ H371 C37 . .
PDJ H372 C37 . .
PDJ C36 C37 C35 .
PDJ H361 C36 . .
PDJ H362 C36 . .
PDJ C35 C36 C34 .
PDJ H351 C35 . .
PDJ H352 C35 . .
PDJ C34 C35 C33 .
PDJ H341 C34 . .
PDJ H342 C34 . .
PDJ C33 C34 C32 .
PDJ H331 C33 . .
PDJ H332 C33 . .
PDJ C32 C33 C31 .
PDJ H321 C32 . .
PDJ H322 C32 . .
PDJ C31 C32 H311 .
PDJ H313 C31 . .
PDJ H312 C31 . .
PDJ H311 C31 . .
PDJ O2 C46 C2 .
PDJ C2 O2 C3 .
PDJ H2 C2 . .
PDJ C1 C2 SG .
PDJ H11 C1 . .
PDJ H12 C1 . .
PDJ SG C1 CB .
PDJ CB SG CA .
PDJ HB1 CB . .
PDJ HB2 CB . .
PDJ CA CB C .
PDJ HA CA . .
PDJ N CA HN1 .
PDJ HN2 N . .
PDJ HN1 N . .
PDJ C CA O .
PDJ H1 C . .
PDJ H2A C . .
PDJ O C HO .
PDJ HO O . .
PDJ C3 C2 O3 .
PDJ H31 C3 . .
PDJ H32 C3 . .
PDJ O3 C3 C26 .
PDJ C26 O3 C25 .
PDJ O28 C26 . .
PDJ C25 C26 C24 .
PDJ H251 C25 . .
PDJ H252 C25 . .
PDJ C24 C25 C23 .
PDJ H241 C24 . .
PDJ H242 C24 . .
PDJ C23 C24 C22 .
PDJ H231 C23 . .
PDJ H232 C23 . .
PDJ C22 C23 C21 .
PDJ H221 C22 . .
PDJ H222 C22 . .
PDJ C21 C22 C20 .
PDJ H211 C21 . .
PDJ H212 C21 . .
PDJ C20 C21 C19 .
PDJ H201 C20 . .
PDJ H202 C20 . .
PDJ C19 C20 C18 .
PDJ H191 C19 . .
PDJ H192 C19 . .
PDJ C18 C19 C17 .
PDJ H181 C18 . .
PDJ H182 C18 . .
PDJ C17 C18 C16 .
PDJ H171 C17 . .
PDJ H172 C17 . .
PDJ C16 C17 C15 .
PDJ H161 C16 . .
PDJ H162 C16 . .
PDJ C15 C16 C14 .
PDJ H151 C15 . .
PDJ H152 C15 . .
PDJ C14 C15 C13 .
PDJ H141 C14 . .
PDJ H142 C14 . .
PDJ C13 C14 C12 .
PDJ H131 C13 . .
PDJ H132 C13 . .
PDJ C12 C13 C11 .
PDJ H121 C12 . .
PDJ H122 C12 . .
PDJ C11 C12 H111 .
PDJ H113 C11 . .
PDJ H112 C11 . .
PDJ H111 C11 . 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
PDJ CB SG single 1.762 0.020
PDJ CA CB single 1.524 0.020
PDJ HB1 CB single 1.092 0.020
PDJ HB2 CB single 1.092 0.020
PDJ SG C1 single 1.762 0.020
PDJ C CA single 1.524 0.020
PDJ O C single 1.432 0.020
PDJ H1 C single 1.092 0.020
PDJ H2A C single 1.092 0.020
PDJ HO O single 0.967 0.020
PDJ N CA single 1.450 0.020
PDJ HN1 N single 1.010 0.020
PDJ HN2 N single 1.010 0.020
PDJ HA CA single 1.099 0.020
PDJ C1 C2 single 1.524 0.020
PDJ H11 C1 single 1.092 0.020
PDJ H12 C1 single 1.092 0.020
PDJ C3 C2 single 1.524 0.020
PDJ C2 O2 single 1.426 0.020
PDJ H2 C2 single 1.099 0.020
PDJ O2 C46 deloc 1.454 0.020
PDJ O3 C3 single 1.426 0.020
PDJ H31 C3 single 1.092 0.020
PDJ H32 C3 single 1.092 0.020
PDJ C26 O3 deloc 1.454 0.020
PDJ C11 C12 single 1.513 0.020
PDJ H111 C11 single 1.059 0.020
PDJ H112 C11 single 1.059 0.020
PDJ H113 C11 single 1.059 0.020
PDJ C12 C13 single 1.524 0.020
PDJ H121 C12 single 1.092 0.020
PDJ H122 C12 single 1.092 0.020
PDJ C13 C14 single 1.524 0.020
PDJ H131 C13 single 1.092 0.020
PDJ H132 C13 single 1.092 0.020
PDJ C14 C15 single 1.524 0.020
PDJ H141 C14 single 1.092 0.020
PDJ H142 C14 single 1.092 0.020
PDJ C15 C16 single 1.524 0.020
PDJ H151 C15 single 1.092 0.020
PDJ H152 C15 single 1.092 0.020
PDJ C16 C17 single 1.524 0.020
PDJ H161 C16 single 1.092 0.020
PDJ H162 C16 single 1.092 0.020
PDJ C17 C18 single 1.524 0.020
PDJ H171 C17 single 1.092 0.020
PDJ H172 C17 single 1.092 0.020
PDJ C18 C19 single 1.524 0.020
PDJ H181 C18 single 1.092 0.020
PDJ H182 C18 single 1.092 0.020
PDJ C19 C20 single 1.524 0.020
PDJ H191 C19 single 1.092 0.020
PDJ H192 C19 single 1.092 0.020
PDJ C20 C21 single 1.524 0.020
PDJ H201 C20 single 1.092 0.020
PDJ H202 C20 single 1.092 0.020
PDJ C21 C22 single 1.524 0.020
PDJ H211 C21 single 1.092 0.020
PDJ H212 C21 single 1.092 0.020
PDJ C22 C23 single 1.524 0.020
PDJ H221 C22 single 1.092 0.020
PDJ H222 C22 single 1.092 0.020
PDJ C23 C24 single 1.524 0.020
PDJ H231 C23 single 1.092 0.020
PDJ H232 C23 single 1.092 0.020
PDJ C24 C25 single 1.524 0.020
PDJ H241 C24 single 1.092 0.020
PDJ H242 C24 single 1.092 0.020
PDJ C25 C26 single 1.510 0.020
PDJ H251 C25 single 1.092 0.020
PDJ H252 C25 single 1.092 0.020
PDJ O28 C26 deloc 1.220 0.020
PDJ C31 C32 single 1.513 0.020
PDJ H311 C31 single 1.059 0.020
PDJ H312 C31 single 1.059 0.020
PDJ H313 C31 single 1.059 0.020
PDJ C32 C33 single 1.524 0.020
PDJ H321 C32 single 1.092 0.020
PDJ H322 C32 single 1.092 0.020
PDJ C33 C34 single 1.524 0.020
PDJ H331 C33 single 1.092 0.020
PDJ H332 C33 single 1.092 0.020
PDJ C34 C35 single 1.524 0.020
PDJ H341 C34 single 1.092 0.020
PDJ H342 C34 single 1.092 0.020
PDJ C35 C36 single 1.524 0.020
PDJ H351 C35 single 1.092 0.020
PDJ H352 C35 single 1.092 0.020
PDJ C36 C37 single 1.524 0.020
PDJ H361 C36 single 1.092 0.020
PDJ H362 C36 single 1.092 0.020
PDJ C37 C38 single 1.524 0.020
PDJ H371 C37 single 1.092 0.020
PDJ H372 C37 single 1.092 0.020
PDJ C38 C39 single 1.524 0.020
PDJ H381 C38 single 1.092 0.020
PDJ H382 C38 single 1.092 0.020
PDJ C39 C40 single 1.524 0.020
PDJ H391 C39 single 1.092 0.020
PDJ H392 C39 single 1.092 0.020
PDJ C40 C41 single 1.524 0.020
PDJ H401 C40 single 1.092 0.020
PDJ H402 C40 single 1.092 0.020
PDJ C41 C42 single 1.524 0.020
PDJ H411 C41 single 1.092 0.020
PDJ H412 C41 single 1.092 0.020
PDJ C42 C43 single 1.524 0.020
PDJ H421 C42 single 1.092 0.020
PDJ H422 C42 single 1.092 0.020
PDJ C43 C44 single 1.524 0.020
PDJ H431 C43 single 1.092 0.020
PDJ H432 C43 single 1.092 0.020
PDJ C44 C45 single 1.524 0.020
PDJ H441 C44 single 1.092 0.020
PDJ H442 C44 single 1.092 0.020
PDJ C45 C46 single 1.510 0.020
PDJ H451 C45 single 1.092 0.020
PDJ H452 C45 single 1.092 0.020
PDJ C46 O47 deloc 1.220 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
PDJ O47 C46 C45 120.500 3.000
PDJ O47 C46 O2 119.000 3.000
PDJ C45 C46 O2 120.000 3.000
PDJ C46 C45 H451 109.470 3.000
PDJ C46 C45 H452 109.470 3.000
PDJ C46 C45 C44 109.470 3.000
PDJ H451 C45 H452 107.900 3.000
PDJ H451 C45 C44 109.470 3.000
PDJ H452 C45 C44 109.470 3.000
PDJ C45 C44 H441 109.470 3.000
PDJ C45 C44 H442 109.470 3.000
PDJ C45 C44 C43 111.000 3.000
PDJ H441 C44 H442 107.900 3.000
PDJ H441 C44 C43 109.470 3.000
PDJ H442 C44 C43 109.470 3.000
PDJ C44 C43 H431 109.470 3.000
PDJ C44 C43 H432 109.470 3.000
PDJ C44 C43 C42 111.000 3.000
PDJ H431 C43 H432 107.900 3.000
PDJ H431 C43 C42 109.470 3.000
PDJ H432 C43 C42 109.470 3.000
PDJ C43 C42 H421 109.470 3.000
PDJ C43 C42 H422 109.470 3.000
PDJ C43 C42 C41 111.000 3.000
PDJ H421 C42 H422 107.900 3.000
PDJ H421 C42 C41 109.470 3.000
PDJ H422 C42 C41 109.470 3.000
PDJ C42 C41 H411 109.470 3.000
PDJ C42 C41 H412 109.470 3.000
PDJ C42 C41 C40 111.000 3.000
PDJ H411 C41 H412 107.900 3.000
PDJ H411 C41 C40 109.470 3.000
PDJ H412 C41 C40 109.470 3.000
PDJ C41 C40 H401 109.470 3.000
PDJ C41 C40 H402 109.470 3.000
PDJ C41 C40 C39 111.000 3.000
PDJ H401 C40 H402 107.900 3.000
PDJ H401 C40 C39 109.470 3.000
PDJ H402 C40 C39 109.470 3.000
PDJ C40 C39 H391 109.470 3.000
PDJ C40 C39 H392 109.470 3.000
PDJ C40 C39 C38 111.000 3.000
PDJ H391 C39 H392 107.900 3.000
PDJ H391 C39 C38 109.470 3.000
PDJ H392 C39 C38 109.470 3.000
PDJ C39 C38 H381 109.470 3.000
PDJ C39 C38 H382 109.470 3.000
PDJ C39 C38 C37 111.000 3.000
PDJ H381 C38 H382 107.900 3.000
PDJ H381 C38 C37 109.470 3.000
PDJ H382 C38 C37 109.470 3.000
PDJ C38 C37 H371 109.470 3.000
PDJ C38 C37 H372 109.470 3.000
PDJ C38 C37 C36 111.000 3.000
PDJ H371 C37 H372 107.900 3.000
PDJ H371 C37 C36 109.470 3.000
PDJ H372 C37 C36 109.470 3.000
PDJ C37 C36 H361 109.470 3.000
PDJ C37 C36 H362 109.470 3.000
PDJ C37 C36 C35 111.000 3.000
PDJ H361 C36 H362 107.900 3.000
PDJ H361 C36 C35 109.470 3.000
PDJ H362 C36 C35 109.470 3.000
PDJ C36 C35 H351 109.470 3.000
PDJ C36 C35 H352 109.470 3.000
PDJ C36 C35 C34 111.000 3.000
PDJ H351 C35 H352 107.900 3.000
PDJ H351 C35 C34 109.470 3.000
PDJ H352 C35 C34 109.470 3.000
PDJ C35 C34 H341 109.470 3.000
PDJ C35 C34 H342 109.470 3.000
PDJ C35 C34 C33 111.000 3.000
PDJ H341 C34 H342 107.900 3.000
PDJ H341 C34 C33 109.470 3.000
PDJ H342 C34 C33 109.470 3.000
PDJ C34 C33 H331 109.470 3.000
PDJ C34 C33 H332 109.470 3.000
PDJ C34 C33 C32 111.000 3.000
PDJ H331 C33 H332 107.900 3.000
PDJ H331 C33 C32 109.470 3.000
PDJ H332 C33 C32 109.470 3.000
PDJ C33 C32 H321 109.470 3.000
PDJ C33 C32 H322 109.470 3.000
PDJ C33 C32 C31 111.000 3.000
PDJ H321 C32 H322 107.900 3.000
PDJ H321 C32 C31 109.470 3.000
PDJ H322 C32 C31 109.470 3.000
PDJ C32 C31 H313 109.470 3.000
PDJ C32 C31 H312 109.470 3.000
PDJ C32 C31 H311 109.470 3.000
PDJ H313 C31 H312 109.470 3.000
PDJ H313 C31 H311 109.470 3.000
PDJ H312 C31 H311 109.470 3.000
PDJ C46 O2 C2 111.800 3.000
PDJ O2 C2 H2 109.470 3.000
PDJ O2 C2 C1 109.470 3.000
PDJ O2 C2 C3 109.470 3.000
PDJ H2 C2 C1 108.340 3.000
PDJ H2 C2 C3 108.340 3.000
PDJ C1 C2 C3 109.470 3.000
PDJ C2 C1 H11 109.470 3.000
PDJ C2 C1 H12 109.470 3.000
PDJ C2 C1 SG 109.500 3.000
PDJ H11 C1 H12 107.900 3.000
PDJ H11 C1 SG 109.500 3.000
PDJ H12 C1 SG 109.500 3.000
PDJ C1 SG CB 103.017 3.000
PDJ SG CB HB1 109.500 3.000
PDJ SG CB HB2 109.500 3.000
PDJ SG CB CA 109.500 3.000
PDJ HB1 CB HB2 107.900 3.000
PDJ HB1 CB CA 109.470 3.000
PDJ HB2 CB CA 109.470 3.000
PDJ CB CA HA 108.340 3.000
PDJ CB CA N 109.470 3.000
PDJ CB CA C 109.470 3.000
PDJ HA CA N 109.470 3.000
PDJ HA CA C 108.340 3.000
PDJ N CA C 109.470 3.000
PDJ CA N HN2 120.000 3.000
PDJ CA N HN1 120.000 3.000
PDJ HN2 N HN1 120.000 3.000
PDJ CA C H1 109.470 3.000
PDJ CA C H2A 109.470 3.000
PDJ CA C O 109.470 3.000
PDJ H1 C H2A 107.900 3.000
PDJ H1 C O 109.470 3.000
PDJ H2A C O 109.470 3.000
PDJ C O HO 109.470 3.000
PDJ C2 C3 H31 109.470 3.000
PDJ C2 C3 H32 109.470 3.000
PDJ C2 C3 O3 109.470 3.000
PDJ H31 C3 H32 107.900 3.000
PDJ H31 C3 O3 109.470 3.000
PDJ H32 C3 O3 109.470 3.000
PDJ C3 O3 C26 120.000 3.000
PDJ O3 C26 O28 119.000 3.000
PDJ O3 C26 C25 120.000 3.000
PDJ O28 C26 C25 120.500 3.000
PDJ C26 C25 H251 109.470 3.000
PDJ C26 C25 H252 109.470 3.000
PDJ C26 C25 C24 109.470 3.000
PDJ H251 C25 H252 107.900 3.000
PDJ H251 C25 C24 109.470 3.000
PDJ H252 C25 C24 109.470 3.000
PDJ C25 C24 H241 109.470 3.000
PDJ C25 C24 H242 109.470 3.000
PDJ C25 C24 C23 111.000 3.000
PDJ H241 C24 H242 107.900 3.000
PDJ H241 C24 C23 109.470 3.000
PDJ H242 C24 C23 109.470 3.000
PDJ C24 C23 H231 109.470 3.000
PDJ C24 C23 H232 109.470 3.000
PDJ C24 C23 C22 111.000 3.000
PDJ H231 C23 H232 107.900 3.000
PDJ H231 C23 C22 109.470 3.000
PDJ H232 C23 C22 109.470 3.000
PDJ C23 C22 H221 109.470 3.000
PDJ C23 C22 H222 109.470 3.000
PDJ C23 C22 C21 111.000 3.000
PDJ H221 C22 H222 107.900 3.000
PDJ H221 C22 C21 109.470 3.000
PDJ H222 C22 C21 109.470 3.000
PDJ C22 C21 H211 109.470 3.000
PDJ C22 C21 H212 109.470 3.000
PDJ C22 C21 C20 111.000 3.000
PDJ H211 C21 H212 107.900 3.000
PDJ H211 C21 C20 109.470 3.000
PDJ H212 C21 C20 109.470 3.000
PDJ C21 C20 H201 109.470 3.000
PDJ C21 C20 H202 109.470 3.000
PDJ C21 C20 C19 111.000 3.000
PDJ H201 C20 H202 107.900 3.000
PDJ H201 C20 C19 109.470 3.000
PDJ H202 C20 C19 109.470 3.000
PDJ C20 C19 H191 109.470 3.000
PDJ C20 C19 H192 109.470 3.000
PDJ C20 C19 C18 111.000 3.000
PDJ H191 C19 H192 107.900 3.000
PDJ H191 C19 C18 109.470 3.000
PDJ H192 C19 C18 109.470 3.000
PDJ C19 C18 H181 109.470 3.000
PDJ C19 C18 H182 109.470 3.000
PDJ C19 C18 C17 111.000 3.000
PDJ H181 C18 H182 107.900 3.000
PDJ H181 C18 C17 109.470 3.000
PDJ H182 C18 C17 109.470 3.000
PDJ C18 C17 H171 109.470 3.000
PDJ C18 C17 H172 109.470 3.000
PDJ C18 C17 C16 111.000 3.000
PDJ H171 C17 H172 107.900 3.000
PDJ H171 C17 C16 109.470 3.000
PDJ H172 C17 C16 109.470 3.000
PDJ C17 C16 H161 109.470 3.000
PDJ C17 C16 H162 109.470 3.000
PDJ C17 C16 C15 111.000 3.000
PDJ H161 C16 H162 107.900 3.000
PDJ H161 C16 C15 109.470 3.000
PDJ H162 C16 C15 109.470 3.000
PDJ C16 C15 H151 109.470 3.000
PDJ C16 C15 H152 109.470 3.000
PDJ C16 C15 C14 111.000 3.000
PDJ H151 C15 H152 107.900 3.000
PDJ H151 C15 C14 109.470 3.000
PDJ H152 C15 C14 109.470 3.000
PDJ C15 C14 H141 109.470 3.000
PDJ C15 C14 H142 109.470 3.000
PDJ C15 C14 C13 111.000 3.000
PDJ H141 C14 H142 107.900 3.000
PDJ H141 C14 C13 109.470 3.000
PDJ H142 C14 C13 109.470 3.000
PDJ C14 C13 H131 109.470 3.000
PDJ C14 C13 H132 109.470 3.000
PDJ C14 C13 C12 111.000 3.000
PDJ H131 C13 H132 107.900 3.000
PDJ H131 C13 C12 109.470 3.000
PDJ H132 C13 C12 109.470 3.000
PDJ C13 C12 H121 109.470 3.000
PDJ C13 C12 H122 109.470 3.000
PDJ C13 C12 C11 111.000 3.000
PDJ H121 C12 H122 107.900 3.000
PDJ H121 C12 C11 109.470 3.000
PDJ H122 C12 C11 109.470 3.000
PDJ C12 C11 H113 109.470 3.000
PDJ C12 C11 H112 109.470 3.000
PDJ C12 C11 H111 109.470 3.000
PDJ H113 C11 H112 109.470 3.000
PDJ H113 C11 H111 109.470 3.000
PDJ H112 C11 H111 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
PDJ var_1 O47 C46 C45 C44 0.032 20.000 3
PDJ var_2 C46 C45 C44 C43 179.970 20.000 3
PDJ var_3 C45 C44 C43 C42 -179.963 20.000 3
PDJ var_4 C44 C43 C42 C41 179.999 20.000 3
PDJ var_5 C43 C42 C41 C40 179.963 20.000 3
PDJ var_6 C42 C41 C40 C39 179.986 20.000 3
PDJ var_7 C41 C40 C39 C38 180.000 20.000 3
PDJ var_8 C40 C39 C38 C37 -179.985 20.000 3
PDJ var_9 C39 C38 C37 C36 180.000 20.000 3
PDJ var_10 C38 C37 C36 C35 179.999 20.000 3
PDJ var_11 C37 C36 C35 C34 180.000 20.000 3
PDJ var_12 C36 C35 C34 C33 180.000 20.000 3
PDJ var_13 C35 C34 C33 C32 -179.963 20.000 3
PDJ var_14 C34 C33 C32 C31 -179.963 20.000 3
PDJ var_15 C33 C32 C31 H311 59.979 20.000 3
PDJ var_16 O47 C46 O2 C2 -0.063 20.000 1
PDJ var_17 C46 O2 C2 C3 -149.359 20.000 1
PDJ var_18 O2 C2 C1 SG -56.657 20.000 3
PDJ var_19 C2 C1 SG CB -179.995 20.000 1
PDJ var_20 C1 SG CB CA -179.991 20.000 1
PDJ var_21 SG CB CA C 180.000 20.000 3
PDJ var_22 CB CA N HN1 176.020 20.000 1
PDJ var_23 CB CA C O -174.992 20.000 3
PDJ var_24 CA C O HO -179.985 20.000 1
PDJ var_25 O2 C2 C3 O3 -66.716 20.000 3
PDJ var_26 C2 C3 O3 C26 -179.990 20.000 1
PDJ var_27 C3 O3 C26 C25 -179.974 20.000 1
PDJ var_28 O3 C26 C25 C24 179.998 20.000 3
PDJ var_29 C26 C25 C24 C23 -179.980 20.000 3
PDJ var_30 C25 C24 C23 C22 179.987 20.000 3
PDJ var_31 C24 C23 C22 C21 179.942 20.000 3
PDJ var_32 C23 C22 C21 C20 -179.987 20.000 3
PDJ var_33 C22 C21 C20 C19 -179.942 20.000 3
PDJ var_34 C21 C20 C19 C18 180.000 20.000 3
PDJ var_35 C20 C19 C18 C17 179.955 20.000 3
PDJ var_36 C19 C18 C17 C16 180.000 20.000 3
PDJ var_37 C18 C17 C16 C15 -179.955 20.000 3
PDJ var_38 C17 C16 C15 C14 180.000 20.000 3
PDJ var_39 C16 C15 C14 C13 179.991 20.000 3
PDJ var_40 C15 C14 C13 C12 180.000 20.000 3
PDJ var_41 C14 C13 C12 C11 179.963 20.000 3
PDJ var_42 C13 C12 C11 H111 179.962 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
PDJ chir_01 CA CB C N negativ
PDJ chir_02 C2 C1 O2 C3 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
PDJ plan-1 N 0.020
PDJ plan-1 CA 0.020
PDJ plan-1 HN1 0.020
PDJ plan-1 HN2 0.020
PDJ plan-2 C26 0.020
PDJ plan-2 O3 0.020
PDJ plan-2 C25 0.020
PDJ plan-2 O28 0.020
PDJ plan-3 C46 0.020
PDJ plan-3 O2 0.020
PDJ plan-3 C45 0.020
PDJ plan-3 O47 0.020
# ------------------------------------------------------
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