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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
AQZ AQZ 'N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-Y' non-polymer 80 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AQZ
#
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
AQZ O16 O O 0.000 0.000 0.000 0.000
AQZ C15 C C 0.000 1.061 0.621 0.001
AQZ C17 C CR6 0.000 2.325 -0.035 -0.375
AQZ C22 C CR16 0.000 3.512 0.415 0.166
AQZ H22 H H 0.000 3.536 1.244 0.863
AQZ C21 C CR6 0.000 4.672 -0.237 -0.220
AQZ N23 N NT 0.000 5.875 0.219 0.328
AQZ C28 C CH2 0.000 6.304 1.604 0.102
AQZ H281 H H 0.000 5.437 2.265 0.162
AQZ H282 H H 0.000 6.754 1.684 -0.890
AQZ C27 C CH2 0.000 7.327 2.006 1.160
AQZ H271 H H 0.000 6.838 2.024 2.136
AQZ H272 H H 0.000 7.706 3.003 0.925
AQZ O26 O O2 0.000 8.411 1.078 1.186
AQZ C25 C CH2 0.000 7.950 -0.223 1.552
AQZ H251 H H 0.000 7.459 -0.164 2.526
AQZ H252 H H 0.000 8.806 -0.898 1.618
AQZ C24 C CH2 0.000 6.964 -0.749 0.515
AQZ H242 H H 0.000 6.552 -1.700 0.859
AQZ H241 H H 0.000 7.485 -0.901 -0.433
AQZ N20 N NRD6 0.000 4.705 -1.274 -1.085
AQZ C19 C CR16 0.000 3.516 -1.676 -1.587
AQZ H19 H H 0.000 3.512 -2.505 -2.284
AQZ C18 C CR16 0.000 2.301 -1.093 -1.264
AQZ H18 H H 0.000 1.372 -1.451 -1.690
AQZ N14 N NH1 0.000 1.181 1.971 0.389
AQZ H14 H H 0.000 2.112 2.360 0.343
AQZ C13 C CR6 0.000 0.181 2.840 0.828
AQZ C12 C CR16 0.000 -1.137 2.394 0.926
AQZ H12 H H 0.000 -1.383 1.373 0.660
AQZ C29 C CR16 0.000 0.500 4.154 1.170
AQZ H29 H H 0.000 1.524 4.500 1.093
AQZ C30 C CR16 0.000 -0.498 5.022 1.610
AQZ H30 H H 0.000 -0.249 6.042 1.876
AQZ C31 C CR6 0.000 -1.817 4.577 1.707
AQZ C32 C CH3 0.000 -2.866 5.529 2.181
AQZ H323 H H 0.000 -2.434 6.484 2.323
AQZ H322 H H 0.000 -3.635 5.591 1.457
AQZ H321 H H 0.000 -3.268 5.181 3.096
AQZ C11 C CR6 0.000 -2.144 3.261 1.366
AQZ N10 N NH1 0.000 -3.466 2.796 1.457
AQZ H10 H H 0.000 -4.008 3.249 2.180
AQZ C9 C CR6 0.000 -4.187 1.816 0.732
AQZ N8 N NRD6 0.000 -3.826 1.625 -0.550
AQZ C7 C CR16 0.000 -4.537 0.689 -1.199
AQZ H7 H H 0.000 -4.270 0.512 -2.234
AQZ N6 N NRD6 0.000 -5.545 -0.056 -0.703
AQZ C33 C CR66 0.000 -5.211 1.114 1.364
AQZ C5 C CR66 0.000 -5.881 0.160 0.581
AQZ C4 C CR16 0.000 -6.911 -0.562 1.178
AQZ H4 H H 0.000 -7.443 -1.304 0.596
AQZ C34 C CR16 0.000 -5.570 1.331 2.704
AQZ H341 H H 0.000 -5.044 2.071 3.295
AQZ C35 C CR6 0.000 -6.601 0.594 3.268
AQZ C3 C CR6 0.000 -7.275 -0.352 2.512
AQZ O2 O O2 0.000 -8.289 -1.085 3.051
AQZ C1 C CH3 0.000 -9.606 -0.548 2.941
AQZ H13 H H 0.000 -10.134 -1.060 2.178
AQZ H12A H H 0.000 -10.114 -0.667 3.862
AQZ H11 H H 0.000 -9.549 0.482 2.700
AQZ O36 O O2 0.000 -6.947 0.811 4.576
AQZ C37 C CH2 0.000 -7.379 2.122 4.916
AQZ H371 H H 0.000 -7.863 2.581 4.052
AQZ H372 H H 0.000 -6.517 2.724 5.211
AQZ C38 C CH2 0.000 -8.362 2.045 6.069
AQZ H381 H H 0.000 -7.884 1.559 6.921
AQZ H382 H H 0.000 -9.235 1.465 5.762
AQZ N39 N NT 0.000 -8.782 3.399 6.448
AQZ C43 C CH2 0.000 -9.542 4.030 5.367
AQZ H431 H H 0.000 -10.275 3.356 4.921
AQZ H432 H H 0.000 -8.898 4.436 4.583
AQZ C42 C CH2 0.000 -10.261 5.169 6.075
AQZ H421 H H 0.000 -11.262 5.325 5.668
AQZ H422 H H 0.000 -9.695 6.100 6.015
AQZ C41 C CH2 0.000 -10.366 4.728 7.532
AQZ H411 H H 0.000 -11.407 4.644 7.852
AQZ H412 H H 0.000 -9.837 5.414 8.197
AQZ C40 C CH2 0.000 -9.706 3.359 7.583
AQZ H402 H H 0.000 -10.419 2.544 7.445
AQZ H401 H H 0.000 -9.145 3.197 8.506
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
AQZ O16 n/a C15 START
AQZ C15 O16 N14 .
AQZ C17 C15 C22 .
AQZ C22 C17 C21 .
AQZ H22 C22 . .
AQZ C21 C22 N20 .
AQZ N23 C21 C28 .
AQZ C28 N23 C27 .
AQZ H281 C28 . .
AQZ H282 C28 . .
AQZ C27 C28 O26 .
AQZ H271 C27 . .
AQZ H272 C27 . .
AQZ O26 C27 C25 .
AQZ C25 O26 C24 .
AQZ H251 C25 . .
AQZ H252 C25 . .
AQZ C24 C25 H241 .
AQZ H242 C24 . .
AQZ H241 C24 . .
AQZ N20 C21 C19 .
AQZ C19 N20 C18 .
AQZ H19 C19 . .
AQZ C18 C19 H18 .
AQZ H18 C18 . .
AQZ N14 C15 C13 .
AQZ H14 N14 . .
AQZ C13 N14 C29 .
AQZ C12 C13 H12 .
AQZ H12 C12 . .
AQZ C29 C13 C30 .
AQZ H29 C29 . .
AQZ C30 C29 C31 .
AQZ H30 C30 . .
AQZ C31 C30 C11 .
AQZ C32 C31 H321 .
AQZ H323 C32 . .
AQZ H322 C32 . .
AQZ H321 C32 . .
AQZ C11 C31 N10 .
AQZ N10 C11 C9 .
AQZ H10 N10 . .
AQZ C9 N10 C33 .
AQZ N8 C9 C7 .
AQZ C7 N8 N6 .
AQZ H7 C7 . .
AQZ N6 C7 . .
AQZ C33 C9 C34 .
AQZ C5 C33 C4 .
AQZ C4 C5 H4 .
AQZ H4 C4 . .
AQZ C34 C33 C35 .
AQZ H341 C34 . .
AQZ C35 C34 O36 .
AQZ C3 C35 O2 .
AQZ O2 C3 C1 .
AQZ C1 O2 H11 .
AQZ H13 C1 . .
AQZ H12A C1 . .
AQZ H11 C1 . .
AQZ O36 C35 C37 .
AQZ C37 O36 C38 .
AQZ H371 C37 . .
AQZ H372 C37 . .
AQZ C38 C37 N39 .
AQZ H381 C38 . .
AQZ H382 C38 . .
AQZ N39 C38 C43 .
AQZ C43 N39 C42 .
AQZ H431 C43 . .
AQZ H432 C43 . .
AQZ C42 C43 C41 .
AQZ H421 C42 . .
AQZ H422 C42 . .
AQZ C41 C42 C40 .
AQZ H411 C41 . .
AQZ H412 C41 . .
AQZ C40 C41 H401 .
AQZ H402 C40 . .
AQZ H401 C40 . END
AQZ C3 C4 . ADD
AQZ C5 N6 . ADD
AQZ C11 C12 . ADD
AQZ C17 C18 . ADD
AQZ N23 C24 . ADD
AQZ N39 C40 . 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
AQZ C1 O2 single 1.426 0.020
AQZ H11 C1 single 1.059 0.020
AQZ H12A C1 single 1.059 0.020
AQZ H13 C1 single 1.059 0.020
AQZ O2 C3 single 1.370 0.020
AQZ C3 C4 double 1.390 0.020
AQZ C3 C35 single 1.487 0.020
AQZ C4 C5 single 1.390 0.020
AQZ H4 C4 single 1.083 0.020
AQZ C5 N6 double 1.350 0.020
AQZ C5 C33 single 1.490 0.020
AQZ N6 C7 single 1.337 0.020
AQZ C7 N8 double 1.337 0.020
AQZ H7 C7 single 1.083 0.020
AQZ N8 C9 single 1.350 0.020
AQZ C9 N10 single 1.350 0.020
AQZ C33 C9 double 1.490 0.020
AQZ N10 C11 single 1.350 0.020
AQZ H10 N10 single 1.010 0.020
AQZ C11 C12 double 1.390 0.020
AQZ C11 C31 single 1.487 0.020
AQZ C12 C13 single 1.390 0.020
AQZ H12 C12 single 1.083 0.020
AQZ C13 N14 single 1.350 0.020
AQZ C29 C13 double 1.390 0.020
AQZ N14 C15 single 1.330 0.020
AQZ H14 N14 single 1.010 0.020
AQZ C15 O16 double 1.220 0.020
AQZ C17 C15 single 1.500 0.020
AQZ C17 C18 double 1.390 0.020
AQZ C22 C17 single 1.390 0.020
AQZ C18 C19 single 1.390 0.020
AQZ H18 C18 single 1.083 0.020
AQZ C19 N20 double 1.337 0.020
AQZ H19 C19 single 1.083 0.020
AQZ N20 C21 single 1.350 0.020
AQZ C21 C22 double 1.390 0.020
AQZ N23 C21 single 1.405 0.020
AQZ H22 C22 single 1.083 0.020
AQZ N23 C24 single 1.469 0.020
AQZ C28 N23 single 1.469 0.020
AQZ C24 C25 single 1.524 0.020
AQZ H241 C24 single 1.092 0.020
AQZ H242 C24 single 1.092 0.020
AQZ C25 O26 single 1.426 0.020
AQZ H251 C25 single 1.092 0.020
AQZ H252 C25 single 1.092 0.020
AQZ O26 C27 single 1.426 0.020
AQZ C27 C28 single 1.524 0.020
AQZ H271 C27 single 1.092 0.020
AQZ H272 C27 single 1.092 0.020
AQZ H281 C28 single 1.092 0.020
AQZ H282 C28 single 1.092 0.020
AQZ C30 C29 single 1.390 0.020
AQZ H29 C29 single 1.083 0.020
AQZ C31 C30 double 1.390 0.020
AQZ H30 C30 single 1.083 0.020
AQZ C32 C31 single 1.506 0.020
AQZ H321 C32 single 1.059 0.020
AQZ H322 C32 single 1.059 0.020
AQZ H323 C32 single 1.059 0.020
AQZ C34 C33 single 1.390 0.020
AQZ C35 C34 double 1.390 0.020
AQZ H341 C34 single 1.083 0.020
AQZ O36 C35 single 1.370 0.020
AQZ C37 O36 single 1.426 0.020
AQZ C38 C37 single 1.524 0.020
AQZ H371 C37 single 1.092 0.020
AQZ H372 C37 single 1.092 0.020
AQZ N39 C38 single 1.469 0.020
AQZ H381 C38 single 1.092 0.020
AQZ H382 C38 single 1.092 0.020
AQZ N39 C40 single 1.469 0.020
AQZ C43 N39 single 1.469 0.020
AQZ C40 C41 single 1.524 0.020
AQZ H401 C40 single 1.092 0.020
AQZ H402 C40 single 1.092 0.020
AQZ C41 C42 single 1.524 0.020
AQZ H411 C41 single 1.092 0.020
AQZ H412 C41 single 1.092 0.020
AQZ C42 C43 single 1.524 0.020
AQZ H421 C42 single 1.092 0.020
AQZ H422 C42 single 1.092 0.020
AQZ H431 C43 single 1.092 0.020
AQZ H432 C43 single 1.092 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
AQZ O16 C15 C17 120.500 3.000
AQZ O16 C15 N14 123.000 3.000
AQZ C17 C15 N14 120.000 3.000
AQZ C15 C17 C22 120.000 3.000
AQZ C15 C17 C18 120.000 3.000
AQZ C22 C17 C18 120.000 3.000
AQZ C17 C22 H22 120.000 3.000
AQZ C17 C22 C21 120.000 3.000
AQZ H22 C22 C21 120.000 3.000
AQZ C22 C21 N23 120.000 3.000
AQZ C22 C21 N20 120.000 3.000
AQZ N23 C21 N20 120.000 3.000
AQZ C21 N23 C28 109.500 3.000
AQZ C21 N23 C24 109.500 3.000
AQZ C28 N23 C24 109.470 3.000
AQZ N23 C28 H281 109.470 3.000
AQZ N23 C28 H282 109.470 3.000
AQZ N23 C28 C27 109.470 3.000
AQZ H281 C28 H282 107.900 3.000
AQZ H281 C28 C27 109.470 3.000
AQZ H282 C28 C27 109.470 3.000
AQZ C28 C27 H271 109.470 3.000
AQZ C28 C27 H272 109.470 3.000
AQZ C28 C27 O26 109.470 3.000
AQZ H271 C27 H272 107.900 3.000
AQZ H271 C27 O26 109.470 3.000
AQZ H272 C27 O26 109.470 3.000
AQZ C27 O26 C25 111.800 3.000
AQZ O26 C25 H251 109.470 3.000
AQZ O26 C25 H252 109.470 3.000
AQZ O26 C25 C24 109.470 3.000
AQZ H251 C25 H252 107.900 3.000
AQZ H251 C25 C24 109.470 3.000
AQZ H252 C25 C24 109.470 3.000
AQZ C25 C24 H242 109.470 3.000
AQZ C25 C24 H241 109.470 3.000
AQZ C25 C24 N23 109.470 3.000
AQZ H242 C24 H241 107.900 3.000
AQZ H242 C24 N23 109.470 3.000
AQZ H241 C24 N23 109.470 3.000
AQZ C21 N20 C19 120.000 3.000
AQZ N20 C19 H19 120.000 3.000
AQZ N20 C19 C18 120.000 3.000
AQZ H19 C19 C18 120.000 3.000
AQZ C19 C18 H18 120.000 3.000
AQZ C19 C18 C17 120.000 3.000
AQZ H18 C18 C17 120.000 3.000
AQZ C15 N14 H14 120.000 3.000
AQZ C15 N14 C13 120.000 3.000
AQZ H14 N14 C13 120.000 3.000
AQZ N14 C13 C12 120.000 3.000
AQZ N14 C13 C29 120.000 3.000
AQZ C12 C13 C29 120.000 3.000
AQZ C13 C12 H12 120.000 3.000
AQZ C13 C12 C11 120.000 3.000
AQZ H12 C12 C11 120.000 3.000
AQZ C13 C29 H29 120.000 3.000
AQZ C13 C29 C30 120.000 3.000
AQZ H29 C29 C30 120.000 3.000
AQZ C29 C30 H30 120.000 3.000
AQZ C29 C30 C31 120.000 3.000
AQZ H30 C30 C31 120.000 3.000
AQZ C30 C31 C32 120.000 3.000
AQZ C30 C31 C11 120.000 3.000
AQZ C32 C31 C11 120.000 3.000
AQZ C31 C32 H323 109.470 3.000
AQZ C31 C32 H322 109.470 3.000
AQZ C31 C32 H321 109.470 3.000
AQZ H323 C32 H322 109.470 3.000
AQZ H323 C32 H321 109.470 3.000
AQZ H322 C32 H321 109.470 3.000
AQZ C31 C11 N10 120.000 3.000
AQZ C31 C11 C12 120.000 3.000
AQZ N10 C11 C12 120.000 3.000
AQZ C11 N10 H10 120.000 3.000
AQZ C11 N10 C9 120.000 3.000
AQZ H10 N10 C9 120.000 3.000
AQZ N10 C9 N8 120.000 3.000
AQZ N10 C9 C33 120.000 3.000
AQZ N8 C9 C33 120.000 3.000
AQZ C9 N8 C7 120.000 3.000
AQZ N8 C7 H7 120.000 3.000
AQZ N8 C7 N6 120.000 3.000
AQZ H7 C7 N6 120.000 3.000
AQZ C7 N6 C5 120.000 3.000
AQZ C9 C33 C5 120.000 3.000
AQZ C9 C33 C34 120.000 3.000
AQZ C5 C33 C34 120.000 3.000
AQZ C33 C5 C4 120.000 3.000
AQZ C33 C5 N6 120.000 3.000
AQZ C4 C5 N6 120.000 3.000
AQZ C5 C4 H4 120.000 3.000
AQZ C5 C4 C3 120.000 3.000
AQZ H4 C4 C3 120.000 3.000
AQZ C33 C34 H341 120.000 3.000
AQZ C33 C34 C35 120.000 3.000
AQZ H341 C34 C35 120.000 3.000
AQZ C34 C35 C3 120.000 3.000
AQZ C34 C35 O36 120.000 3.000
AQZ C3 C35 O36 120.000 3.000
AQZ C35 C3 O2 120.000 3.000
AQZ C35 C3 C4 120.000 3.000
AQZ O2 C3 C4 120.000 3.000
AQZ C3 O2 C1 120.000 3.000
AQZ O2 C1 H13 109.470 3.000
AQZ O2 C1 H12A 109.470 3.000
AQZ O2 C1 H11 109.470 3.000
AQZ H13 C1 H12A 109.470 3.000
AQZ H13 C1 H11 109.470 3.000
AQZ H12A C1 H11 109.470 3.000
AQZ C35 O36 C37 120.000 3.000
AQZ O36 C37 H371 109.470 3.000
AQZ O36 C37 H372 109.470 3.000
AQZ O36 C37 C38 109.470 3.000
AQZ H371 C37 H372 107.900 3.000
AQZ H371 C37 C38 109.470 3.000
AQZ H372 C37 C38 109.470 3.000
AQZ C37 C38 H381 109.470 3.000
AQZ C37 C38 H382 109.470 3.000
AQZ C37 C38 N39 109.470 3.000
AQZ H381 C38 H382 107.900 3.000
AQZ H381 C38 N39 109.470 3.000
AQZ H382 C38 N39 109.470 3.000
AQZ C38 N39 C43 109.470 3.000
AQZ C38 N39 C40 109.470 3.000
AQZ C43 N39 C40 109.470 3.000
AQZ N39 C43 H431 109.470 3.000
AQZ N39 C43 H432 109.470 3.000
AQZ N39 C43 C42 109.470 3.000
AQZ H431 C43 H432 107.900 3.000
AQZ H431 C43 C42 109.470 3.000
AQZ H432 C43 C42 109.470 3.000
AQZ C43 C42 H421 109.470 3.000
AQZ C43 C42 H422 109.470 3.000
AQZ C43 C42 C41 111.000 3.000
AQZ H421 C42 H422 107.900 3.000
AQZ H421 C42 C41 109.470 3.000
AQZ H422 C42 C41 109.470 3.000
AQZ C42 C41 H411 109.470 3.000
AQZ C42 C41 H412 109.470 3.000
AQZ C42 C41 C40 111.000 3.000
AQZ H411 C41 H412 107.900 3.000
AQZ H411 C41 C40 109.470 3.000
AQZ H412 C41 C40 109.470 3.000
AQZ C41 C40 H402 109.470 3.000
AQZ C41 C40 H401 109.470 3.000
AQZ C41 C40 N39 109.470 3.000
AQZ H402 C40 H401 107.900 3.000
AQZ H402 C40 N39 109.470 3.000
AQZ H401 C40 N39 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
AQZ var_1 O16 C15 C17 C22 -151.238 20.000 1
AQZ CONST_1 C15 C17 C18 C19 180.000 0.000 0
AQZ CONST_2 C15 C17 C22 C21 180.000 0.000 0
AQZ CONST_3 C17 C22 C21 N20 0.000 0.000 0
AQZ var_2 C22 C21 N23 C28 -60.074 20.000 1
AQZ var_3 C21 N23 C24 C25 -150.000 20.000 1
AQZ var_4 C21 N23 C28 C27 150.000 20.000 1
AQZ var_5 N23 C28 C27 O26 60.000 20.000 3
AQZ var_6 C28 C27 O26 C25 -60.000 20.000 1
AQZ var_7 C27 O26 C25 C24 60.000 20.000 1
AQZ var_8 O26 C25 C24 N23 -60.000 20.000 3
AQZ CONST_4 C22 C21 N20 C19 0.000 0.000 0
AQZ CONST_5 C21 N20 C19 C18 0.000 0.000 0
AQZ CONST_6 N20 C19 C18 C17 0.000 0.000 0
AQZ CONST_7 O16 C15 N14 C13 0.000 0.000 0
AQZ var_9 C15 N14 C13 C29 -179.992 20.000 1
AQZ CONST_8 N14 C13 C12 C11 180.000 0.000 0
AQZ CONST_9 N14 C13 C29 C30 180.000 0.000 0
AQZ CONST_10 C13 C29 C30 C31 0.000 0.000 0
AQZ CONST_11 C29 C30 C31 C11 0.000 0.000 0
AQZ var_10 C30 C31 C32 H321 -116.138 20.000 1
AQZ CONST_12 C30 C31 C11 N10 180.000 0.000 0
AQZ CONST_13 C31 C11 C12 C13 0.000 0.000 0
AQZ var_11 C31 C11 N10 C9 149.943 20.000 1
AQZ var_12 C11 N10 C9 C33 150.025 20.000 1
AQZ CONST_14 N10 C9 N8 C7 180.000 0.000 0
AQZ CONST_15 C9 N8 C7 N6 0.000 0.000 0
AQZ CONST_16 N8 C7 N6 C5 0.000 0.000 0
AQZ CONST_17 N10 C9 C33 C34 0.000 0.000 0
AQZ CONST_18 C9 C33 C5 C4 180.000 0.000 0
AQZ CONST_19 C33 C5 N6 C7 0.000 0.000 0
AQZ CONST_20 C33 C5 C4 C3 0.000 0.000 0
AQZ CONST_21 C9 C33 C34 C35 180.000 0.000 0
AQZ CONST_22 C33 C34 C35 O36 180.000 0.000 0
AQZ CONST_23 C34 C35 C3 O2 180.000 0.000 0
AQZ CONST_24 C35 C3 C4 C5 0.000 0.000 0
AQZ var_13 C35 C3 O2 C1 89.980 20.000 1
AQZ var_14 C3 O2 C1 H11 -16.596 20.000 1
AQZ var_15 C34 C35 O36 C37 59.996 20.000 1
AQZ var_16 C35 O36 C37 C38 150.288 20.000 1
AQZ var_17 O36 C37 C38 N39 178.434 20.000 3
AQZ var_18 C37 C38 N39 C43 65.477 20.000 1
AQZ var_19 C38 N39 C40 C41 -150.000 20.000 1
AQZ var_20 C38 N39 C43 C42 150.000 20.000 1
AQZ var_21 N39 C43 C42 C41 -30.000 20.000 3
AQZ var_22 C43 C42 C41 C40 0.000 20.000 3
AQZ var_23 C42 C41 C40 N39 30.000 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
AQZ chir_01 N23 C21 C24 C28 negativ
AQZ chir_02 N39 C38 C40 C43 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
AQZ plan-1 C3 0.020
AQZ plan-1 O2 0.020
AQZ plan-1 C4 0.020
AQZ plan-1 C35 0.020
AQZ plan-1 C34 0.020
AQZ plan-1 C5 0.020
AQZ plan-1 H4 0.020
AQZ plan-1 N6 0.020
AQZ plan-1 C33 0.020
AQZ plan-1 C7 0.020
AQZ plan-1 N8 0.020
AQZ plan-1 C9 0.020
AQZ plan-1 H7 0.020
AQZ plan-1 N10 0.020
AQZ plan-1 H341 0.020
AQZ plan-1 O36 0.020
AQZ plan-1 H10 0.020
AQZ plan-2 N10 0.020
AQZ plan-2 C9 0.020
AQZ plan-2 C11 0.020
AQZ plan-2 H10 0.020
AQZ plan-3 C11 0.020
AQZ plan-3 N10 0.020
AQZ plan-3 C12 0.020
AQZ plan-3 C31 0.020
AQZ plan-3 C13 0.020
AQZ plan-3 C29 0.020
AQZ plan-3 C30 0.020
AQZ plan-3 H12 0.020
AQZ plan-3 N14 0.020
AQZ plan-3 H29 0.020
AQZ plan-3 H30 0.020
AQZ plan-3 C32 0.020
AQZ plan-3 H10 0.020
AQZ plan-3 H14 0.020
AQZ plan-4 N14 0.020
AQZ plan-4 C13 0.020
AQZ plan-4 C15 0.020
AQZ plan-4 H14 0.020
AQZ plan-5 C15 0.020
AQZ plan-5 N14 0.020
AQZ plan-5 O16 0.020
AQZ plan-5 C17 0.020
AQZ plan-5 H14 0.020
AQZ plan-6 C17 0.020
AQZ plan-6 C15 0.020
AQZ plan-6 C18 0.020
AQZ plan-6 C22 0.020
AQZ plan-6 C19 0.020
AQZ plan-6 N20 0.020
AQZ plan-6 C21 0.020
AQZ plan-6 H18 0.020
AQZ plan-6 H19 0.020
AQZ plan-6 N23 0.020
AQZ plan-6 H22 0.020
# ------------------------------------------------------
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