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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
DLQ DLQ 'DIHYDROMICROCYSTIN-LA ' non-polymer 134 65 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DLQ
#
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
DLQ O12 O O 0.000 0.000 0.000 0.000
DLQ C44 C C 0.000 -0.971 0.749 -0.085
DLQ N1 N NH1 0.000 -1.801 0.764 -1.137
DLQ HN1 H H 0.000 -2.589 1.395 -1.099
DLQ C43 C CH1 0.000 -1.322 1.748 1.075
DLQ H43 H H 0.000 -0.901 2.721 0.787
DLQ C45 C CH3 0.000 -0.653 1.359 2.413
DLQ H453 H H 0.000 0.010 2.128 2.719
DLQ H452 H H 0.000 -1.395 1.221 3.158
DLQ H451 H H 0.000 -0.108 0.457 2.291
DLQ N7 N N 0.000 -2.791 1.962 1.271
DLQ C46 C CH3 0.000 -3.350 3.344 1.252
DLQ H463 H H 0.000 -2.681 3.997 0.749
DLQ H462 H H 0.000 -4.284 3.349 0.747
DLQ H461 H H 0.000 -3.491 3.691 2.246
DLQ C42 C C 0.000 -3.667 0.941 1.473
DLQ O10 O O 0.000 -3.351 -0.249 1.501
DLQ C41 C CH2 0.000 -5.152 1.317 1.649
DLQ H411 H H 0.000 -5.290 2.326 1.256
DLQ H412 H H 0.000 -5.375 1.310 2.718
DLQ C40 C CH2 0.000 -6.096 0.349 0.922
DLQ H401 H H 0.000 -5.572 -0.607 0.852
DLQ H402 H H 0.000 -6.248 0.752 -0.082
DLQ C38 C C 0.000 -7.462 0.140 1.606
DLQ C39 C C 0.000 -7.507 -0.034 3.145
DLQ O11 O OC -0.500 -7.630 0.993 3.849
DLQ O9 O OC -0.500 -7.422 -1.194 3.605
DLQ N6 N N 0.000 -8.368 -0.522 0.869
DLQ C22 C C 0.000 -9.681 -0.296 0.911
DLQ O7 O O 0.000 -10.227 0.591 1.563
DLQ C23 C CH1 0.000 -10.533 -1.242 0.059
DLQ H23 H H 0.000 -9.920 -2.104 -0.238
DLQ C18 C CH3 0.000 -11.699 -1.733 0.936
DLQ H183 H H 0.000 -12.499 -2.053 0.318
DLQ H182 H H 0.000 -11.375 -2.544 1.538
DLQ H181 H H 0.000 -12.032 -0.945 1.561
DLQ C24 C CH1 0.000 -11.011 -0.499 -1.215
DLQ H24 H H 0.000 -11.377 0.490 -0.905
DLQ C25 C CH2 0.000 -12.176 -1.234 -1.881
DLQ H251 H H 0.000 -12.536 -1.899 -1.094
DLQ H252 H H 0.000 -11.687 -1.824 -2.660
DLQ C26 C CH2 0.000 -13.246 -0.540 -2.429
DLQ H261 H H 0.000 -12.767 0.117 -3.158
DLQ H262 H H 0.000 -13.610 0.055 -1.588
DLQ C27 C CH1 0.000 -14.318 -1.204 -3.031
DLQ H27 H H 0.000 -13.804 -1.163 -4.001
DLQ C28 C CH2 0.000 -15.353 -0.405 -3.538
DLQ H281 H H 0.000 -14.781 0.263 -4.185
DLQ H282 H H 0.000 -15.645 0.130 -2.632
DLQ C29 C CH1 0.000 -16.614 -0.888 -4.281
DLQ H29 H H 0.000 -16.483 -1.948 -4.539
DLQ C30 C CH1 0.000 -17.955 -0.728 -3.513
DLQ H30 H H 0.000 -18.270 0.323 -3.573
DLQ C31 C CH2 0.000 -17.955 -1.153 -2.044
DLQ H311 H H 0.000 -17.065 -0.713 -1.588
DLQ H312 H H 0.000 -17.868 -2.241 -2.030
DLQ C32 C CR6 0.000 -19.205 -0.725 -1.251
DLQ C37 C CR16 0.000 -19.883 -1.667 -0.455
DLQ H37 H H 0.000 -19.523 -2.688 -0.413
DLQ C36 C CR16 0.000 -21.020 -1.304 0.288
DLQ H36 H H 0.000 -21.533 -2.040 0.895
DLQ C35 C CR16 0.000 -21.485 0.013 0.238
DLQ H35 H H 0.000 -22.360 0.302 0.806
DLQ C34 C CR16 0.000 -20.812 0.961 -0.554
DLQ H34 H H 0.000 -21.175 1.980 -0.596
DLQ C33 C CR16 0.000 -19.673 0.594 -1.289
DLQ H33 H H 0.000 -19.155 1.334 -1.887
DLQ O8 O O2 0.000 -18.982 -1.562 -4.160
DLQ C21 C CH3 0.000 -20.153 -0.837 -4.718
DLQ H213 H H 0.000 -19.843 -0.177 -5.493
DLQ H212 H H 0.000 -20.857 -1.527 -5.119
DLQ H211 H H 0.000 -20.630 -0.267 -3.956
DLQ C20 C CH3 0.000 -16.643 -0.066 -5.586
DLQ H203 H H 0.000 -15.661 0.016 -5.977
DLQ H202 H H 0.000 -17.264 -0.548 -6.298
DLQ H201 H H 0.000 -17.023 0.904 -5.389
DLQ C19 C CH3 0.000 -14.332 -2.750 -3.097
DLQ H193 H H 0.000 -14.031 -3.071 -4.062
DLQ H192 H H 0.000 -13.664 -3.146 -2.374
DLQ H191 H H 0.000 -15.311 -3.109 -2.900
DLQ N5 N NH1 0.000 -9.919 -0.286 -2.198
DLQ HN5 H H 0.000 -9.682 -1.025 -2.844
DLQ C16 C C 0.000 -9.243 0.869 -2.242
DLQ O6 O O 0.000 -9.449 1.805 -1.467
DLQ C15 C CH1 0.000 -8.141 1.005 -3.309
DLQ H15 H H 0.000 -7.278 1.517 -2.862
DLQ C17 C CH3 0.000 -8.647 1.834 -4.487
DLQ H173 H H 0.000 -7.835 2.083 -5.119
DLQ H172 H H 0.000 -9.360 1.273 -5.034
DLQ H171 H H 0.000 -9.098 2.722 -4.126
DLQ N4 N NH1 0.000 -7.711 -0.322 -3.785
DLQ HN4 H H 0.000 -8.285 -0.820 -4.451
DLQ C10 C C 0.000 -6.583 -0.874 -3.356
DLQ O3 O O 0.000 -5.832 -0.348 -2.535
DLQ C13 C CH1 0.000 -6.285 -2.267 -3.941
DLQ H13 H H 0.000 -7.147 -2.566 -4.553
DLQ C14 C CH3 0.000 -5.045 -2.228 -4.858
DLQ H143 H H 0.000 -5.111 -1.399 -5.515
DLQ H142 H H 0.000 -4.168 -2.138 -4.269
DLQ H141 H H 0.000 -4.993 -3.122 -5.427
DLQ C12 C CH1 0.000 -6.154 -3.278 -2.780
DLQ H12 H H 0.000 -6.050 -4.284 -3.210
DLQ C11 C C 0.000 -7.451 -3.246 -1.919
DLQ O5 O OC -0.500 -7.333 -2.965 -0.706
DLQ O4 O OC -0.500 -8.533 -3.490 -2.498
DLQ N3 N NH1 0.000 -4.914 -2.967 -2.011
DLQ HN3 H H 0.000 -4.652 -1.997 -1.915
DLQ C9 C C 0.000 -4.125 -3.883 -1.439
DLQ O2 O O 0.000 -4.373 -5.085 -1.470
DLQ C4 C CH1 0.000 -2.857 -3.383 -0.703
DLQ H4 H H 0.000 -2.012 -4.007 -1.027
DLQ C5 C CH2 0.000 -3.022 -3.566 0.815
DLQ H51 H H 0.000 -3.541 -4.508 1.007
DLQ H52 H H 0.000 -3.613 -2.739 1.212
DLQ C6 C CH1 0.000 -1.654 -3.589 1.494
DLQ H6 H H 0.000 -0.923 -3.108 0.830
DLQ C8 C CH3 0.000 -1.224 -5.025 1.733
DLQ H83 H H 0.000 -0.332 -5.034 2.302
DLQ H82 H H 0.000 -1.986 -5.536 2.260
DLQ H81 H H 0.000 -1.056 -5.501 0.803
DLQ C7 C CH3 0.000 -1.665 -2.853 2.822
DLQ H73 H H 0.000 -1.063 -1.985 2.747
DLQ H72 H H 0.000 -2.658 -2.576 3.062
DLQ H71 H H 0.000 -1.281 -3.487 3.578
DLQ N2 N NH1 0.000 -2.527 -1.969 -1.022
DLQ HN2 H H 0.000 -2.768 -1.259 -0.345
DLQ C2 C C 0.000 -1.927 -1.585 -2.156
DLQ O1 O O 0.000 -1.612 -2.366 -3.052
DLQ C1 C CH1 0.000 -1.655 -0.071 -2.352
DLQ H1 H H 0.000 -0.619 0.035 -2.703
DLQ C3 C CH3 0.000 -2.577 0.498 -3.451
DLQ H33A H H 0.000 -1.993 0.819 -4.276
DLQ H32 H H 0.000 -3.255 -0.251 -3.772
DLQ H31 H H 0.000 -3.123 1.323 -3.067
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
DLQ O12 n/a C44 START
DLQ C44 O12 C43 .
DLQ N1 C44 HN1 .
DLQ HN1 N1 . .
DLQ C43 C44 N7 .
DLQ H43 C43 . .
DLQ C45 C43 H451 .
DLQ H453 C45 . .
DLQ H452 C45 . .
DLQ H451 C45 . .
DLQ N7 C43 C42 .
DLQ C46 N7 H461 .
DLQ H463 C46 . .
DLQ H462 C46 . .
DLQ H461 C46 . .
DLQ C42 N7 C41 .
DLQ O10 C42 . .
DLQ C41 C42 C40 .
DLQ H411 C41 . .
DLQ H412 C41 . .
DLQ C40 C41 C38 .
DLQ H401 C40 . .
DLQ H402 C40 . .
DLQ C38 C40 N6 .
DLQ C39 C38 O9 .
DLQ O11 C39 . .
DLQ O9 C39 . .
DLQ N6 C38 C22 .
DLQ C22 N6 C23 .
DLQ O7 C22 . .
DLQ C23 C22 C24 .
DLQ H23 C23 . .
DLQ C18 C23 H181 .
DLQ H183 C18 . .
DLQ H182 C18 . .
DLQ H181 C18 . .
DLQ C24 C23 N5 .
DLQ H24 C24 . .
DLQ C25 C24 C26 .
DLQ H251 C25 . .
DLQ H252 C25 . .
DLQ C26 C25 C27 .
DLQ H261 C26 . .
DLQ H262 C26 . .
DLQ C27 C26 C19 .
DLQ H27 C27 . .
DLQ C28 C27 C29 .
DLQ H281 C28 . .
DLQ H282 C28 . .
DLQ C29 C28 C20 .
DLQ H29 C29 . .
DLQ C30 C29 O8 .
DLQ H30 C30 . .
DLQ C31 C30 C32 .
DLQ H311 C31 . .
DLQ H312 C31 . .
DLQ C32 C31 C37 .
DLQ C37 C32 C36 .
DLQ H37 C37 . .
DLQ C36 C37 C35 .
DLQ H36 C36 . .
DLQ C35 C36 C34 .
DLQ H35 C35 . .
DLQ C34 C35 C33 .
DLQ H34 C34 . .
DLQ C33 C34 H33 .
DLQ H33 C33 . .
DLQ O8 C30 C21 .
DLQ C21 O8 H211 .
DLQ H213 C21 . .
DLQ H212 C21 . .
DLQ H211 C21 . .
DLQ C20 C29 H201 .
DLQ H203 C20 . .
DLQ H202 C20 . .
DLQ H201 C20 . .
DLQ C19 C27 H191 .
DLQ H193 C19 . .
DLQ H192 C19 . .
DLQ H191 C19 . .
DLQ N5 C24 C16 .
DLQ HN5 N5 . .
DLQ C16 N5 C15 .
DLQ O6 C16 . .
DLQ C15 C16 N4 .
DLQ H15 C15 . .
DLQ C17 C15 H171 .
DLQ H173 C17 . .
DLQ H172 C17 . .
DLQ H171 C17 . .
DLQ N4 C15 C10 .
DLQ HN4 N4 . .
DLQ C10 N4 C13 .
DLQ O3 C10 . .
DLQ C13 C10 C12 .
DLQ H13 C13 . .
DLQ C14 C13 H141 .
DLQ H143 C14 . .
DLQ H142 C14 . .
DLQ H141 C14 . .
DLQ C12 C13 N3 .
DLQ H12 C12 . .
DLQ C11 C12 O4 .
DLQ O5 C11 . .
DLQ O4 C11 . .
DLQ N3 C12 C9 .
DLQ HN3 N3 . .
DLQ C9 N3 C4 .
DLQ O2 C9 . .
DLQ C4 C9 N2 .
DLQ H4 C4 . .
DLQ C5 C4 C6 .
DLQ H51 C5 . .
DLQ H52 C5 . .
DLQ C6 C5 C7 .
DLQ H6 C6 . .
DLQ C8 C6 H81 .
DLQ H83 C8 . .
DLQ H82 C8 . .
DLQ H81 C8 . .
DLQ C7 C6 H71 .
DLQ H73 C7 . .
DLQ H72 C7 . .
DLQ H71 C7 . .
DLQ N2 C4 C2 .
DLQ HN2 N2 . .
DLQ C2 N2 C1 .
DLQ O1 C2 . .
DLQ C1 C2 C3 .
DLQ H1 C1 . .
DLQ C3 C1 H31 .
DLQ H33A C3 . .
DLQ H32 C3 . .
DLQ H31 C3 . END
DLQ N1 C1 . ADD
DLQ C32 C33 . 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
DLQ N1 C1 single 1.450 0.020
DLQ N1 C44 single 1.330 0.020
DLQ HN1 N1 single 1.010 0.020
DLQ C1 C2 single 1.500 0.020
DLQ C3 C1 single 1.524 0.020
DLQ H1 C1 single 1.099 0.020
DLQ O1 C2 double 1.220 0.020
DLQ C2 N2 single 1.330 0.020
DLQ H31 C3 single 1.059 0.020
DLQ H32 C3 single 1.059 0.020
DLQ H33A C3 single 1.059 0.020
DLQ N2 C4 single 1.450 0.020
DLQ HN2 N2 single 1.010 0.020
DLQ C5 C4 single 1.524 0.020
DLQ C4 C9 single 1.500 0.020
DLQ H4 C4 single 1.099 0.020
DLQ C6 C5 single 1.524 0.020
DLQ H51 C5 single 1.092 0.020
DLQ H52 C5 single 1.092 0.020
DLQ C7 C6 single 1.524 0.020
DLQ C8 C6 single 1.524 0.020
DLQ H6 C6 single 1.099 0.020
DLQ H71 C7 single 1.059 0.020
DLQ H72 C7 single 1.059 0.020
DLQ H73 C7 single 1.059 0.020
DLQ H81 C8 single 1.059 0.020
DLQ H82 C8 single 1.059 0.020
DLQ H83 C8 single 1.059 0.020
DLQ O2 C9 double 1.220 0.020
DLQ C9 N3 single 1.330 0.020
DLQ N3 C12 single 1.450 0.020
DLQ HN3 N3 single 1.010 0.020
DLQ O3 C10 double 1.220 0.020
DLQ C13 C10 single 1.500 0.020
DLQ C10 N4 single 1.330 0.020
DLQ O4 C11 deloc 1.250 0.020
DLQ O5 C11 deloc 1.250 0.020
DLQ C11 C12 single 1.500 0.020
DLQ C12 C13 single 1.524 0.020
DLQ H12 C12 single 1.099 0.020
DLQ C14 C13 single 1.524 0.020
DLQ H13 C13 single 1.099 0.020
DLQ H141 C14 single 1.059 0.020
DLQ H142 C14 single 1.059 0.020
DLQ H143 C14 single 1.059 0.020
DLQ N4 C15 single 1.450 0.020
DLQ HN4 N4 single 1.010 0.020
DLQ C15 C16 single 1.500 0.020
DLQ C17 C15 single 1.524 0.020
DLQ H15 C15 single 1.099 0.020
DLQ O6 C16 double 1.220 0.020
DLQ C16 N5 single 1.330 0.020
DLQ H171 C17 single 1.059 0.020
DLQ H172 C17 single 1.059 0.020
DLQ H173 C17 single 1.059 0.020
DLQ C18 C23 single 1.524 0.020
DLQ H181 C18 single 1.059 0.020
DLQ H182 C18 single 1.059 0.020
DLQ H183 C18 single 1.059 0.020
DLQ C19 C27 single 1.524 0.020
DLQ H191 C19 single 1.059 0.020
DLQ H192 C19 single 1.059 0.020
DLQ H193 C19 single 1.059 0.020
DLQ C20 C29 single 1.524 0.020
DLQ H201 C20 single 1.059 0.020
DLQ H202 C20 single 1.059 0.020
DLQ H203 C20 single 1.059 0.020
DLQ C21 O8 single 1.426 0.020
DLQ H211 C21 single 1.059 0.020
DLQ H212 C21 single 1.059 0.020
DLQ H213 C21 single 1.059 0.020
DLQ C23 C22 single 1.500 0.020
DLQ O7 C22 double 1.220 0.020
DLQ C22 N6 single 1.330 0.020
DLQ C24 C23 single 1.524 0.020
DLQ H23 C23 single 1.099 0.020
DLQ C25 C24 single 1.524 0.020
DLQ N5 C24 single 1.450 0.020
DLQ H24 C24 single 1.099 0.020
DLQ C26 C25 single 1.524 0.020
DLQ H251 C25 single 1.092 0.020
DLQ H252 C25 single 1.092 0.020
DLQ C27 C26 single 1.524 0.020
DLQ H261 C26 single 1.092 0.020
DLQ H262 C26 single 1.092 0.020
DLQ C28 C27 single 1.524 0.020
DLQ H27 C27 single 1.099 0.020
DLQ C29 C28 single 1.524 0.020
DLQ H281 C28 single 1.092 0.020
DLQ H282 C28 single 1.092 0.020
DLQ C30 C29 single 1.524 0.020
DLQ H29 C29 single 1.099 0.020
DLQ C31 C30 single 1.524 0.020
DLQ O8 C30 single 1.426 0.020
DLQ H30 C30 single 1.099 0.020
DLQ C32 C31 single 1.511 0.020
DLQ H311 C31 single 1.092 0.020
DLQ H312 C31 single 1.092 0.020
DLQ C32 C33 single 1.390 0.020
DLQ C37 C32 double 1.390 0.020
DLQ C33 C34 double 1.390 0.020
DLQ H33 C33 single 1.083 0.020
DLQ C34 C35 single 1.390 0.020
DLQ H34 C34 single 1.083 0.020
DLQ C35 C36 double 1.390 0.020
DLQ H35 C35 single 1.083 0.020
DLQ C36 C37 single 1.390 0.020
DLQ H36 C36 single 1.083 0.020
DLQ H37 C37 single 1.083 0.020
DLQ HN5 N5 single 1.010 0.020
DLQ N6 C38 double 1.260 0.020
DLQ C39 C38 single 1.460 0.020
DLQ C38 C40 single 1.510 0.020
DLQ O9 C39 deloc 1.250 0.020
DLQ O11 C39 deloc 1.250 0.020
DLQ C40 C41 single 1.524 0.020
DLQ H401 C40 single 1.092 0.020
DLQ H402 C40 single 1.092 0.020
DLQ C41 C42 single 1.510 0.020
DLQ H411 C41 single 1.092 0.020
DLQ H412 C41 single 1.092 0.020
DLQ O10 C42 double 1.220 0.020
DLQ C42 N7 single 1.330 0.020
DLQ N7 C43 single 1.455 0.020
DLQ C46 N7 single 1.455 0.020
DLQ C43 C44 single 1.500 0.020
DLQ C45 C43 single 1.524 0.020
DLQ H43 C43 single 1.099 0.020
DLQ C44 O12 double 1.220 0.020
DLQ H451 C45 single 1.059 0.020
DLQ H452 C45 single 1.059 0.020
DLQ H453 C45 single 1.059 0.020
DLQ H461 C46 single 1.059 0.020
DLQ H462 C46 single 1.059 0.020
DLQ H463 C46 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
DLQ O12 C44 N1 123.000 3.000
DLQ O12 C44 C43 120.500 3.000
DLQ N1 C44 C43 116.500 3.000
DLQ C44 N1 HN1 120.000 3.000
DLQ C44 N1 C1 121.500 3.000
DLQ HN1 N1 C1 118.500 3.000
DLQ C44 C43 H43 108.810 3.000
DLQ C44 C43 C45 109.470 3.000
DLQ C44 C43 N7 111.600 3.000
DLQ H43 C43 C45 108.340 3.000
DLQ H43 C43 N7 109.470 3.000
DLQ C45 C43 N7 109.500 3.000
DLQ C43 C45 H453 109.470 3.000
DLQ C43 C45 H452 109.470 3.000
DLQ C43 C45 H451 109.470 3.000
DLQ H453 C45 H452 109.470 3.000
DLQ H453 C45 H451 109.470 3.000
DLQ H452 C45 H451 109.470 3.000
DLQ C43 N7 C46 120.000 3.000
DLQ C43 N7 C42 121.000 3.000
DLQ C46 N7 C42 127.000 3.000
DLQ N7 C46 H463 109.470 3.000
DLQ N7 C46 H462 109.470 3.000
DLQ N7 C46 H461 109.470 3.000
DLQ H463 C46 H462 109.470 3.000
DLQ H463 C46 H461 109.470 3.000
DLQ H462 C46 H461 109.470 3.000
DLQ N7 C42 O10 123.000 3.000
DLQ N7 C42 C41 116.500 3.000
DLQ O10 C42 C41 120.500 3.000
DLQ C42 C41 H411 109.470 3.000
DLQ C42 C41 H412 109.470 3.000
DLQ C42 C41 C40 109.470 3.000
DLQ H411 C41 H412 107.900 3.000
DLQ H411 C41 C40 109.470 3.000
DLQ H412 C41 C40 109.470 3.000
DLQ C41 C40 H401 109.470 3.000
DLQ C41 C40 H402 109.470 3.000
DLQ C41 C40 C38 109.470 3.000
DLQ H401 C40 H402 107.900 3.000
DLQ H401 C40 C38 109.470 3.000
DLQ H402 C40 C38 109.470 3.000
DLQ C40 C38 C39 120.000 3.000
DLQ C40 C38 N6 116.500 3.000
DLQ C39 C38 N6 116.500 3.000
DLQ C38 C39 O11 120.000 3.000
DLQ C38 C39 O9 120.000 3.000
DLQ O11 C39 O9 123.000 3.000
DLQ C38 N6 C22 120.000 3.000
DLQ N6 C22 O7 123.000 3.000
DLQ N6 C22 C23 116.500 3.000
DLQ O7 C22 C23 120.500 3.000
DLQ C22 C23 H23 108.810 3.000
DLQ C22 C23 C18 109.470 3.000
DLQ C22 C23 C24 109.470 3.000
DLQ H23 C23 C18 108.340 3.000
DLQ H23 C23 C24 108.340 3.000
DLQ C18 C23 C24 111.000 3.000
DLQ C23 C18 H183 109.470 3.000
DLQ C23 C18 H182 109.470 3.000
DLQ C23 C18 H181 109.470 3.000
DLQ H183 C18 H182 109.470 3.000
DLQ H183 C18 H181 109.470 3.000
DLQ H182 C18 H181 109.470 3.000
DLQ C23 C24 H24 108.340 3.000
DLQ C23 C24 C25 111.000 3.000
DLQ C23 C24 N5 110.000 3.000
DLQ H24 C24 C25 108.340 3.000
DLQ H24 C24 N5 108.550 3.000
DLQ C25 C24 N5 110.000 3.000
DLQ C24 C25 H251 109.470 3.000
DLQ C24 C25 H252 109.470 3.000
DLQ C24 C25 C26 111.000 3.000
DLQ H251 C25 H252 107.900 3.000
DLQ H251 C25 C26 109.470 3.000
DLQ H252 C25 C26 109.470 3.000
DLQ C25 C26 H261 109.470 3.000
DLQ C25 C26 H262 109.470 3.000
DLQ C25 C26 C27 111.000 3.000
DLQ H261 C26 H262 107.900 3.000
DLQ H261 C26 C27 109.470 3.000
DLQ H262 C26 C27 109.470 3.000
DLQ C26 C27 H27 108.340 3.000
DLQ C26 C27 C28 109.470 3.000
DLQ C26 C27 C19 111.000 3.000
DLQ H27 C27 C28 108.340 3.000
DLQ H27 C27 C19 108.340 3.000
DLQ C28 C27 C19 111.000 3.000
DLQ C27 C28 H281 109.470 3.000
DLQ C27 C28 H282 109.470 3.000
DLQ C27 C28 C29 111.000 3.000
DLQ H281 C28 H282 107.900 3.000
DLQ H281 C28 C29 109.470 3.000
DLQ H282 C28 C29 109.470 3.000
DLQ C28 C29 H29 108.340 3.000
DLQ C28 C29 C30 111.000 3.000
DLQ C28 C29 C20 111.000 3.000
DLQ H29 C29 C30 108.340 3.000
DLQ H29 C29 C20 108.340 3.000
DLQ C30 C29 C20 111.000 3.000
DLQ C29 C30 H30 108.340 3.000
DLQ C29 C30 C31 111.000 3.000
DLQ C29 C30 O8 109.470 3.000
DLQ H30 C30 C31 108.340 3.000
DLQ H30 C30 O8 109.470 3.000
DLQ C31 C30 O8 109.470 3.000
DLQ C30 C31 H311 109.470 3.000
DLQ C30 C31 H312 109.470 3.000
DLQ C30 C31 C32 109.470 3.000
DLQ H311 C31 H312 107.900 3.000
DLQ H311 C31 C32 109.470 3.000
DLQ H312 C31 C32 109.470 3.000
DLQ C31 C32 C37 120.000 3.000
DLQ C31 C32 C33 120.000 3.000
DLQ C37 C32 C33 120.000 3.000
DLQ C32 C37 H37 120.000 3.000
DLQ C32 C37 C36 120.000 3.000
DLQ H37 C37 C36 120.000 3.000
DLQ C37 C36 H36 120.000 3.000
DLQ C37 C36 C35 120.000 3.000
DLQ H36 C36 C35 120.000 3.000
DLQ C36 C35 H35 120.000 3.000
DLQ C36 C35 C34 120.000 3.000
DLQ H35 C35 C34 120.000 3.000
DLQ C35 C34 H34 120.000 3.000
DLQ C35 C34 C33 120.000 3.000
DLQ H34 C34 C33 120.000 3.000
DLQ C34 C33 H33 120.000 3.000
DLQ C34 C33 C32 120.000 3.000
DLQ H33 C33 C32 120.000 3.000
DLQ C30 O8 C21 111.800 3.000
DLQ O8 C21 H213 109.470 3.000
DLQ O8 C21 H212 109.470 3.000
DLQ O8 C21 H211 109.470 3.000
DLQ H213 C21 H212 109.470 3.000
DLQ H213 C21 H211 109.470 3.000
DLQ H212 C21 H211 109.470 3.000
DLQ C29 C20 H203 109.470 3.000
DLQ C29 C20 H202 109.470 3.000
DLQ C29 C20 H201 109.470 3.000
DLQ H203 C20 H202 109.470 3.000
DLQ H203 C20 H201 109.470 3.000
DLQ H202 C20 H201 109.470 3.000
DLQ C27 C19 H193 109.470 3.000
DLQ C27 C19 H192 109.470 3.000
DLQ C27 C19 H191 109.470 3.000
DLQ H193 C19 H192 109.470 3.000
DLQ H193 C19 H191 109.470 3.000
DLQ H192 C19 H191 109.470 3.000
DLQ C24 N5 HN5 118.500 3.000
DLQ C24 N5 C16 121.500 3.000
DLQ HN5 N5 C16 120.000 3.000
DLQ N5 C16 O6 123.000 3.000
DLQ N5 C16 C15 116.500 3.000
DLQ O6 C16 C15 120.500 3.000
DLQ C16 C15 H15 108.810 3.000
DLQ C16 C15 C17 109.470 3.000
DLQ C16 C15 N4 111.600 3.000
DLQ H15 C15 C17 108.340 3.000
DLQ H15 C15 N4 108.550 3.000
DLQ C17 C15 N4 110.000 3.000
DLQ C15 C17 H173 109.470 3.000
DLQ C15 C17 H172 109.470 3.000
DLQ C15 C17 H171 109.470 3.000
DLQ H173 C17 H172 109.470 3.000
DLQ H173 C17 H171 109.470 3.000
DLQ H172 C17 H171 109.470 3.000
DLQ C15 N4 HN4 118.500 3.000
DLQ C15 N4 C10 121.500 3.000
DLQ HN4 N4 C10 120.000 3.000
DLQ N4 C10 O3 123.000 3.000
DLQ N4 C10 C13 116.500 3.000
DLQ O3 C10 C13 120.500 3.000
DLQ C10 C13 H13 108.810 3.000
DLQ C10 C13 C14 109.470 3.000
DLQ C10 C13 C12 109.470 3.000
DLQ H13 C13 C14 108.340 3.000
DLQ H13 C13 C12 108.340 3.000
DLQ C14 C13 C12 111.000 3.000
DLQ C13 C14 H143 109.470 3.000
DLQ C13 C14 H142 109.470 3.000
DLQ C13 C14 H141 109.470 3.000
DLQ H143 C14 H142 109.470 3.000
DLQ H143 C14 H141 109.470 3.000
DLQ H142 C14 H141 109.470 3.000
DLQ C13 C12 H12 108.340 3.000
DLQ C13 C12 C11 109.470 3.000
DLQ C13 C12 N3 110.000 3.000
DLQ H12 C12 C11 108.810 3.000
DLQ H12 C12 N3 108.550 3.000
DLQ C11 C12 N3 111.600 3.000
DLQ C12 C11 O5 118.500 3.000
DLQ C12 C11 O4 118.500 3.000
DLQ O5 C11 O4 123.000 3.000
DLQ C12 N3 HN3 118.500 3.000
DLQ C12 N3 C9 121.500 3.000
DLQ HN3 N3 C9 120.000 3.000
DLQ N3 C9 O2 123.000 3.000
DLQ N3 C9 C4 116.500 3.000
DLQ O2 C9 C4 120.500 3.000
DLQ C9 C4 H4 108.810 3.000
DLQ C9 C4 C5 109.470 3.000
DLQ C9 C4 N2 111.600 3.000
DLQ H4 C4 C5 108.340 3.000
DLQ H4 C4 N2 108.550 3.000
DLQ C5 C4 N2 110.000 3.000
DLQ C4 C5 H51 109.470 3.000
DLQ C4 C5 H52 109.470 3.000
DLQ C4 C5 C6 111.000 3.000
DLQ H51 C5 H52 107.900 3.000
DLQ H51 C5 C6 109.470 3.000
DLQ H52 C5 C6 109.470 3.000
DLQ C5 C6 H6 108.340 3.000
DLQ C5 C6 C8 111.000 3.000
DLQ C5 C6 C7 111.000 3.000
DLQ H6 C6 C8 108.340 3.000
DLQ H6 C6 C7 108.340 3.000
DLQ C8 C6 C7 111.000 3.000
DLQ C6 C8 H83 109.470 3.000
DLQ C6 C8 H82 109.470 3.000
DLQ C6 C8 H81 109.470 3.000
DLQ H83 C8 H82 109.470 3.000
DLQ H83 C8 H81 109.470 3.000
DLQ H82 C8 H81 109.470 3.000
DLQ C6 C7 H73 109.470 3.000
DLQ C6 C7 H72 109.470 3.000
DLQ C6 C7 H71 109.470 3.000
DLQ H73 C7 H72 109.470 3.000
DLQ H73 C7 H71 109.470 3.000
DLQ H72 C7 H71 109.470 3.000
DLQ C4 N2 HN2 118.500 3.000
DLQ C4 N2 C2 121.500 3.000
DLQ HN2 N2 C2 120.000 3.000
DLQ N2 C2 O1 123.000 3.000
DLQ N2 C2 C1 116.500 3.000
DLQ O1 C2 C1 120.500 3.000
DLQ C2 C1 H1 108.810 3.000
DLQ C2 C1 C3 109.470 3.000
DLQ C2 C1 N1 111.600 3.000
DLQ H1 C1 C3 108.340 3.000
DLQ H1 C1 N1 108.550 3.000
DLQ C3 C1 N1 110.000 3.000
DLQ C1 C3 H33A 109.470 3.000
DLQ C1 C3 H32 109.470 3.000
DLQ C1 C3 H31 109.470 3.000
DLQ H33A C3 H32 109.470 3.000
DLQ H33A C3 H31 109.470 3.000
DLQ H32 C3 H31 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
DLQ CONST_1 O12 C44 N1 C1 0.000 0.000 0
DLQ var_1 C44 N1 C1 C2 70.248 20.000 3
DLQ var_2 O12 C44 C43 N7 -145.231 20.000 3
DLQ var_3 C44 C43 C45 H451 -2.193 20.000 3
DLQ var_4 C44 C43 N7 C42 54.489 20.000 3
DLQ var_5 C43 N7 C46 H461 -99.199 20.000 1
DLQ CONST_2 C43 N7 C42 C41 180.000 0.000 0
DLQ var_6 N7 C42 C41 C40 139.372 20.000 3
DLQ var_7 C42 C41 C40 C38 147.867 20.000 3
DLQ var_8 C41 C40 C38 N6 169.409 20.000 3
DLQ var_9 C40 C38 C39 O9 -90.211 20.000 1
DLQ CONST_3 C40 C38 N6 C22 180.000 0.000 0
DLQ CONST_4 C38 N6 C22 C23 180.000 0.000 0
DLQ var_10 N6 C22 C23 C24 -104.815 20.000 3
DLQ var_11 C22 C23 C18 H181 37.347 20.000 3
DLQ var_12 C22 C23 C24 N5 72.767 20.000 3
DLQ var_13 C23 C24 C25 C26 140.349 20.000 3
DLQ var_14 C24 C25 C26 C27 -179.516 20.000 3
DLQ var_15 C25 C26 C27 C19 0.106 20.000 3
DLQ var_16 C26 C27 C28 C29 177.942 20.000 3
DLQ var_17 C27 C28 C29 C20 -127.365 20.000 3
DLQ var_18 C28 C29 C30 O8 -163.930 20.000 3
DLQ var_19 C29 C30 C31 C32 168.509 20.000 3
DLQ var_20 C30 C31 C32 C37 131.438 20.000 2
DLQ CONST_5 C31 C32 C33 C34 180.000 0.000 0
DLQ CONST_6 C31 C32 C37 C36 180.000 0.000 0
DLQ CONST_7 C32 C37 C36 C35 0.000 0.000 0
DLQ CONST_8 C37 C36 C35 C34 0.000 0.000 0
DLQ CONST_9 C36 C35 C34 C33 0.000 0.000 0
DLQ CONST_10 C35 C34 C33 C32 0.000 0.000 0
DLQ var_21 C29 C30 O8 C21 -118.238 20.000 1
DLQ var_22 C30 O8 C21 H211 -57.207 20.000 1
DLQ var_23 C28 C29 C20 H201 -79.335 20.000 3
DLQ var_24 C26 C27 C19 H191 139.476 20.000 3
DLQ var_25 C23 C24 N5 C16 -96.203 20.000 3
DLQ CONST_11 C24 N5 C16 C15 180.000 0.000 0
DLQ var_26 N5 C16 C15 N4 -19.887 20.000 3
DLQ var_27 C16 C15 C17 H171 48.870 20.000 3
DLQ var_28 C16 C15 N4 C10 -101.825 20.000 3
DLQ CONST_12 C15 N4 C10 C13 180.000 0.000 0
DLQ var_29 N4 C10 C13 C12 -121.785 20.000 3
DLQ var_30 C10 C13 C14 H141 -166.523 20.000 3
DLQ var_31 C10 C13 C12 N3 -68.553 20.000 3
DLQ var_32 C13 C12 C11 O4 57.801 20.000 3
DLQ var_33 C13 C12 N3 C9 -144.788 20.000 3
DLQ CONST_13 C12 N3 C9 C4 180.000 0.000 0
DLQ var_34 N3 C9 C4 N2 -14.025 20.000 3
DLQ var_35 C9 C4 C5 C6 158.672 20.000 3
DLQ var_36 C4 C5 C6 C7 141.078 20.000 3
DLQ var_37 C5 C6 C8 H81 66.480 20.000 3
DLQ var_38 C5 C6 C7 H71 127.060 20.000 3
DLQ var_39 C9 C4 N2 C2 -78.146 20.000 3
DLQ CONST_14 C4 N2 C2 C1 180.000 0.000 0
DLQ var_40 N2 C2 C1 C3 -109.751 20.000 3
DLQ var_41 C2 C1 C3 H31 125.010 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
DLQ chir_01 C1 N1 C2 C3 negativ
DLQ chir_02 C4 N2 C5 C9 negativ
DLQ chir_03 C6 C5 C7 C8 negativ
DLQ chir_04 C12 N3 C11 C13 negativ
DLQ chir_05 C13 C10 C12 C14 positiv
DLQ chir_06 C15 N4 C16 C17 positiv
DLQ chir_07 C23 C18 C22 C24 positiv
DLQ chir_08 C24 C23 C25 N5 positiv
DLQ chir_09 C27 C19 C26 C28 positiv
DLQ chir_10 C29 C20 C28 C30 negativ
DLQ chir_11 C30 C29 C31 O8 positiv
DLQ chir_12 C43 N7 C44 C45 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
DLQ plan-1 N1 0.020
DLQ plan-1 C1 0.020
DLQ plan-1 C44 0.020
DLQ plan-1 HN1 0.020
DLQ plan-2 C2 0.020
DLQ plan-2 C1 0.020
DLQ plan-2 O1 0.020
DLQ plan-2 N2 0.020
DLQ plan-2 HN2 0.020
DLQ plan-3 N2 0.020
DLQ plan-3 C2 0.020
DLQ plan-3 C4 0.020
DLQ plan-3 HN2 0.020
DLQ plan-4 C9 0.020
DLQ plan-4 C4 0.020
DLQ plan-4 O2 0.020
DLQ plan-4 N3 0.020
DLQ plan-4 HN3 0.020
DLQ plan-5 N3 0.020
DLQ plan-5 C9 0.020
DLQ plan-5 C12 0.020
DLQ plan-5 HN3 0.020
DLQ plan-6 C10 0.020
DLQ plan-6 O3 0.020
DLQ plan-6 C13 0.020
DLQ plan-6 N4 0.020
DLQ plan-6 HN4 0.020
DLQ plan-7 C11 0.020
DLQ plan-7 O4 0.020
DLQ plan-7 O5 0.020
DLQ plan-7 C12 0.020
DLQ plan-8 N4 0.020
DLQ plan-8 C10 0.020
DLQ plan-8 C15 0.020
DLQ plan-8 HN4 0.020
DLQ plan-9 C16 0.020
DLQ plan-9 C15 0.020
DLQ plan-9 O6 0.020
DLQ plan-9 N5 0.020
DLQ plan-9 HN5 0.020
DLQ plan-10 C22 0.020
DLQ plan-10 C23 0.020
DLQ plan-10 O7 0.020
DLQ plan-10 N6 0.020
DLQ plan-11 C32 0.020
DLQ plan-11 C31 0.020
DLQ plan-11 C33 0.020
DLQ plan-11 C37 0.020
DLQ plan-11 C34 0.020
DLQ plan-11 C35 0.020
DLQ plan-11 C36 0.020
DLQ plan-11 H33 0.020
DLQ plan-11 H34 0.020
DLQ plan-11 H35 0.020
DLQ plan-11 H36 0.020
DLQ plan-11 H37 0.020
DLQ plan-12 N5 0.020
DLQ plan-12 C16 0.020
DLQ plan-12 C24 0.020
DLQ plan-12 HN5 0.020
DLQ plan-13 N6 0.020
DLQ plan-13 C22 0.020
DLQ plan-13 C38 0.020
DLQ plan-13 C39 0.020
DLQ plan-13 C40 0.020
DLQ plan-14 C39 0.020
DLQ plan-14 C38 0.020
DLQ plan-14 O9 0.020
DLQ plan-14 O11 0.020
DLQ plan-15 C42 0.020
DLQ plan-15 C41 0.020
DLQ plan-15 O10 0.020
DLQ plan-15 N7 0.020
DLQ plan-16 N7 0.020
DLQ plan-16 C42 0.020
DLQ plan-16 C43 0.020
DLQ plan-16 C46 0.020
DLQ plan-17 C44 0.020
DLQ plan-17 N1 0.020
DLQ plan-17 C43 0.020
DLQ plan-17 O12 0.020
DLQ plan-17 HN1 0.020
# ------------------------------------------------------
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