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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
ZPQ ZPQ 'N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETH' non-polymer 99 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZPQ
#
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
ZPQ O4 O O 0.000 0.000 0.000 0.000
ZPQ C45 C C 0.000 -0.432 -0.842 0.760
ZPQ N5 N NH1 0.000 0.316 -1.257 1.800
ZPQ HN5 H H 0.000 -0.071 -1.902 2.475
ZPQ C51 C CH2 0.000 1.691 -0.775 1.954
ZPQ H511 H H 0.000 1.686 0.313 2.049
ZPQ H512 H H 0.000 2.276 -1.060 1.077
ZPQ C52 C CH1 0.000 2.313 -1.396 3.207
ZPQ H52 H H 0.000 2.237 -2.491 3.149
ZPQ C54 C CH3 0.000 1.567 -0.898 4.446
ZPQ H543 H H 0.000 0.547 -1.177 4.383
ZPQ H542 H H 0.000 1.997 -1.328 5.314
ZPQ H541 H H 0.000 1.641 0.157 4.504
ZPQ C53 C CH3 0.000 3.785 -0.991 3.299
ZPQ H533 H H 0.000 4.302 -1.336 2.441
ZPQ H532 H H 0.000 3.860 0.064 3.355
ZPQ H531 H H 0.000 4.217 -1.421 4.166
ZPQ C41 C CH1 0.000 -1.806 -1.421 0.540
ZPQ H41 H H 0.000 -2.268 -1.646 1.511
ZPQ C42 C CH1 0.000 -1.691 -2.706 -0.281
ZPQ H42 H H 0.000 -1.287 -2.471 -1.275
ZPQ C44 C CH3 0.000 -3.075 -3.341 -0.430
ZPQ H443 H H 0.000 -2.996 -4.232 -0.998
ZPQ H442 H H 0.000 -3.466 -3.568 0.528
ZPQ H441 H H 0.000 -3.724 -2.665 -0.924
ZPQ C43 C CH3 0.000 -0.756 -3.685 0.432
ZPQ H433 H H 0.000 -0.752 -4.611 -0.084
ZPQ H432 H H 0.000 0.226 -3.288 0.450
ZPQ H431 H H 0.000 -1.092 -3.838 1.425
ZPQ N4 N NH1 0.000 -2.634 -0.452 -0.183
ZPQ HN4 H H 0.000 -2.199 0.247 -0.769
ZPQ C30 C C 0.000 -3.976 -0.494 -0.066
ZPQ O32 O O 0.000 -4.498 -1.333 0.639
ZPQ C38 C CH1 0.000 -4.829 0.503 -0.809
ZPQ H38 H H 0.000 -4.654 0.402 -1.889
ZPQ C39 C CH3 0.000 -4.462 1.919 -0.363
ZPQ H393 H H 0.000 -5.026 2.623 -0.920
ZPQ H392 H H 0.000 -4.677 2.033 0.668
ZPQ H391 H H 0.000 -3.429 2.086 -0.528
ZPQ C37 C CH2 0.000 -6.305 0.238 -0.504
ZPQ H371 H H 0.000 -6.915 1.025 -0.952
ZPQ H372 H H 0.000 -6.458 0.232 0.577
ZPQ C32 C CH1 0.000 -6.710 -1.117 -1.086
ZPQ H32 H H 0.000 -6.051 -1.900 -0.686
ZPQ O31 O OH1 0.000 -6.594 -1.077 -2.511
ZPQ HO31 H H 0.000 -7.174 -0.388 -2.862
ZPQ C31 C CH1 0.000 -8.159 -1.424 -0.702
ZPQ H31 H H 0.000 -8.249 -1.454 0.393
ZPQ C33 C CH2 0.000 -8.565 -2.780 -1.284
ZPQ H331 H H 0.000 -7.855 -3.543 -0.957
ZPQ H332 H H 0.000 -8.560 -2.724 -2.375
ZPQ C34 C CH1 0.000 -9.969 -3.144 -0.797
ZPQ H34 H H 0.000 -10.666 -2.333 -1.048
ZPQ C36 C CH3 0.000 -9.945 -3.346 0.720
ZPQ H363 H H 0.000 -10.917 -3.598 1.059
ZPQ H362 H H 0.000 -9.273 -4.128 0.963
ZPQ H361 H H 0.000 -9.630 -2.451 1.191
ZPQ C35 C CH3 0.000 -10.425 -4.437 -1.477
ZPQ H353 H H 0.000 -11.397 -4.691 -1.141
ZPQ H352 H H 0.000 -10.441 -4.298 -2.527
ZPQ H351 H H 0.000 -9.753 -5.220 -1.236
ZPQ N3 N NH1 0.000 -9.038 -0.381 -1.235
ZPQ HN3 H H 0.000 -8.755 0.153 -2.045
ZPQ C25 C C 0.000 -10.224 -0.133 -0.646
ZPQ O2 O O 0.000 -10.565 -0.775 0.325
ZPQ C21 C CH1 0.000 -11.128 0.940 -1.195
ZPQ H21 H H 0.000 -11.393 0.701 -2.234
ZPQ C22 C CH2 0.000 -10.405 2.288 -1.150
ZPQ H221 H H 0.000 -9.496 2.233 -1.753
ZPQ H222 H H 0.000 -10.141 2.525 -0.117
ZPQ S2 S ST 0.000 -11.494 3.581 -1.810
ZPQ O23 O OS 0.000 -11.715 3.337 -3.192
ZPQ C23 C CH3 0.000 -10.395 5.013 -1.632
ZPQ H233 H H 0.000 -10.868 5.908 -1.979
ZPQ H232 H H 0.000 -10.120 5.165 -0.609
ZPQ H231 H H 0.000 -9.494 4.882 -2.196
ZPQ O22 O OS 0.000 -12.604 3.739 -0.939
ZPQ N2 N NH1 0.000 -12.347 1.014 -0.385
ZPQ HN2 H H 0.000 -12.334 0.704 0.576
ZPQ C16 C C 0.000 -13.486 1.496 -0.923
ZPQ O12 O O 0.000 -13.500 1.870 -2.078
ZPQ O11 O O2 0.000 -14.606 1.563 -0.178
ZPQ C15 C CH2 0.000 -15.831 2.082 -0.757
ZPQ H151 H H 0.000 -16.118 1.467 -1.613
ZPQ H152 H H 0.000 -15.670 3.111 -1.087
ZPQ N12 N NR5 0.000 -16.897 2.051 0.247
ZPQ C13 C CR5 0.000 -17.752 1.031 0.466
ZPQ C17 C CH3 0.000 -17.779 -0.281 -0.276
ZPQ H173 H H 0.000 -16.802 -0.519 -0.609
ZPQ H172 H H 0.000 -18.127 -1.045 0.370
ZPQ H171 H H 0.000 -18.426 -0.202 -1.110
ZPQ C11 C CR15 0.000 -18.577 1.393 1.476
ZPQ H11 H H 0.000 -19.374 0.790 1.895
ZPQ N11 N NRD5 0.000 -17.212 3.078 1.147
ZPQ C12 C CR5 0.000 -18.219 2.682 1.883
ZPQ C14 C CH3 0.000 -18.880 3.478 2.978
ZPQ H143 H H 0.000 -19.263 2.817 3.712
ZPQ H142 H H 0.000 -18.169 4.125 3.423
ZPQ H141 H H 0.000 -19.672 4.051 2.571
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
ZPQ O4 n/a C45 START
ZPQ C45 O4 C41 .
ZPQ N5 C45 C51 .
ZPQ HN5 N5 . .
ZPQ C51 N5 C52 .
ZPQ H511 C51 . .
ZPQ H512 C51 . .
ZPQ C52 C51 C53 .
ZPQ H52 C52 . .
ZPQ C54 C52 H541 .
ZPQ H543 C54 . .
ZPQ H542 C54 . .
ZPQ H541 C54 . .
ZPQ C53 C52 H531 .
ZPQ H533 C53 . .
ZPQ H532 C53 . .
ZPQ H531 C53 . .
ZPQ C41 C45 N4 .
ZPQ H41 C41 . .
ZPQ C42 C41 C43 .
ZPQ H42 C42 . .
ZPQ C44 C42 H441 .
ZPQ H443 C44 . .
ZPQ H442 C44 . .
ZPQ H441 C44 . .
ZPQ C43 C42 H431 .
ZPQ H433 C43 . .
ZPQ H432 C43 . .
ZPQ H431 C43 . .
ZPQ N4 C41 C30 .
ZPQ HN4 N4 . .
ZPQ C30 N4 C38 .
ZPQ O32 C30 . .
ZPQ C38 C30 C37 .
ZPQ H38 C38 . .
ZPQ C39 C38 H391 .
ZPQ H393 C39 . .
ZPQ H392 C39 . .
ZPQ H391 C39 . .
ZPQ C37 C38 C32 .
ZPQ H371 C37 . .
ZPQ H372 C37 . .
ZPQ C32 C37 C31 .
ZPQ H32 C32 . .
ZPQ O31 C32 HO31 .
ZPQ HO31 O31 . .
ZPQ C31 C32 N3 .
ZPQ H31 C31 . .
ZPQ C33 C31 C34 .
ZPQ H331 C33 . .
ZPQ H332 C33 . .
ZPQ C34 C33 C35 .
ZPQ H34 C34 . .
ZPQ C36 C34 H361 .
ZPQ H363 C36 . .
ZPQ H362 C36 . .
ZPQ H361 C36 . .
ZPQ C35 C34 H351 .
ZPQ H353 C35 . .
ZPQ H352 C35 . .
ZPQ H351 C35 . .
ZPQ N3 C31 C25 .
ZPQ HN3 N3 . .
ZPQ C25 N3 C21 .
ZPQ O2 C25 . .
ZPQ C21 C25 N2 .
ZPQ H21 C21 . .
ZPQ C22 C21 S2 .
ZPQ H221 C22 . .
ZPQ H222 C22 . .
ZPQ S2 C22 O22 .
ZPQ O23 S2 . .
ZPQ C23 S2 H231 .
ZPQ H233 C23 . .
ZPQ H232 C23 . .
ZPQ H231 C23 . .
ZPQ O22 S2 . .
ZPQ N2 C21 C16 .
ZPQ HN2 N2 . .
ZPQ C16 N2 O11 .
ZPQ O12 C16 . .
ZPQ O11 C16 C15 .
ZPQ C15 O11 N12 .
ZPQ H151 C15 . .
ZPQ H152 C15 . .
ZPQ N12 C15 N11 .
ZPQ C13 N12 C11 .
ZPQ C17 C13 H171 .
ZPQ H173 C17 . .
ZPQ H172 C17 . .
ZPQ H171 C17 . .
ZPQ C11 C13 H11 .
ZPQ H11 C11 . .
ZPQ N11 N12 C12 .
ZPQ C12 N11 C14 .
ZPQ C14 C12 H141 .
ZPQ H143 C14 . .
ZPQ H142 C14 . .
ZPQ H141 C14 . END
ZPQ C11 C12 . 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
ZPQ C11 C12 single 1.387 0.020
ZPQ C11 C13 double 1.387 0.020
ZPQ H11 C11 single 1.083 0.020
ZPQ C12 N11 double 1.350 0.020
ZPQ C14 C12 single 1.506 0.020
ZPQ N11 N12 single 1.402 0.020
ZPQ C13 N12 single 1.337 0.020
ZPQ N12 C15 single 1.462 0.020
ZPQ C17 C13 single 1.506 0.020
ZPQ H141 C14 single 1.059 0.020
ZPQ H142 C14 single 1.059 0.020
ZPQ H143 C14 single 1.059 0.020
ZPQ C15 O11 single 1.426 0.020
ZPQ H151 C15 single 1.092 0.020
ZPQ H152 C15 single 1.092 0.020
ZPQ O11 C16 single 1.454 0.020
ZPQ O12 C16 double 1.220 0.020
ZPQ C16 N2 single 1.330 0.020
ZPQ H171 C17 single 1.059 0.020
ZPQ H172 C17 single 1.059 0.020
ZPQ H173 C17 single 1.059 0.020
ZPQ N2 C21 single 1.450 0.020
ZPQ HN2 N2 single 1.010 0.020
ZPQ C22 C21 single 1.524 0.020
ZPQ C21 C25 single 1.500 0.020
ZPQ H21 C21 single 1.099 0.020
ZPQ S2 C22 single 1.662 0.020
ZPQ H221 C22 single 1.092 0.020
ZPQ H222 C22 single 1.092 0.020
ZPQ O22 S2 double 1.436 0.020
ZPQ O23 S2 double 1.436 0.020
ZPQ C23 S2 single 1.662 0.020
ZPQ H231 C23 single 1.059 0.020
ZPQ H232 C23 single 1.059 0.020
ZPQ H233 C23 single 1.059 0.020
ZPQ O2 C25 double 1.220 0.020
ZPQ C25 N3 single 1.330 0.020
ZPQ N3 C31 single 1.450 0.020
ZPQ HN3 N3 single 1.010 0.020
ZPQ C31 C32 single 1.524 0.020
ZPQ C33 C31 single 1.524 0.020
ZPQ H31 C31 single 1.099 0.020
ZPQ C32 C37 single 1.524 0.020
ZPQ O31 C32 single 1.432 0.020
ZPQ H32 C32 single 1.099 0.020
ZPQ C34 C33 single 1.524 0.020
ZPQ H331 C33 single 1.092 0.020
ZPQ H332 C33 single 1.092 0.020
ZPQ C35 C34 single 1.524 0.020
ZPQ C36 C34 single 1.524 0.020
ZPQ H34 C34 single 1.099 0.020
ZPQ H351 C35 single 1.059 0.020
ZPQ H352 C35 single 1.059 0.020
ZPQ H353 C35 single 1.059 0.020
ZPQ H361 C36 single 1.059 0.020
ZPQ H362 C36 single 1.059 0.020
ZPQ H363 C36 single 1.059 0.020
ZPQ C37 C38 single 1.524 0.020
ZPQ H371 C37 single 1.092 0.020
ZPQ H372 C37 single 1.092 0.020
ZPQ C39 C38 single 1.524 0.020
ZPQ C38 C30 single 1.500 0.020
ZPQ H38 C38 single 1.099 0.020
ZPQ H391 C39 single 1.059 0.020
ZPQ H392 C39 single 1.059 0.020
ZPQ H393 C39 single 1.059 0.020
ZPQ O32 C30 double 1.220 0.020
ZPQ C30 N4 single 1.330 0.020
ZPQ HO31 O31 single 0.967 0.020
ZPQ N4 C41 single 1.450 0.020
ZPQ HN4 N4 single 1.010 0.020
ZPQ C42 C41 single 1.524 0.020
ZPQ C41 C45 single 1.500 0.020
ZPQ H41 C41 single 1.099 0.020
ZPQ C43 C42 single 1.524 0.020
ZPQ C44 C42 single 1.524 0.020
ZPQ H42 C42 single 1.099 0.020
ZPQ H431 C43 single 1.059 0.020
ZPQ H432 C43 single 1.059 0.020
ZPQ H433 C43 single 1.059 0.020
ZPQ H441 C44 single 1.059 0.020
ZPQ H442 C44 single 1.059 0.020
ZPQ H443 C44 single 1.059 0.020
ZPQ C45 O4 double 1.220 0.020
ZPQ N5 C45 single 1.330 0.020
ZPQ C51 N5 single 1.450 0.020
ZPQ HN5 N5 single 1.010 0.020
ZPQ C52 C51 single 1.524 0.020
ZPQ H511 C51 single 1.092 0.020
ZPQ H512 C51 single 1.092 0.020
ZPQ C53 C52 single 1.524 0.020
ZPQ C54 C52 single 1.524 0.020
ZPQ H52 C52 single 1.099 0.020
ZPQ H531 C53 single 1.059 0.020
ZPQ H532 C53 single 1.059 0.020
ZPQ H533 C53 single 1.059 0.020
ZPQ H541 C54 single 1.059 0.020
ZPQ H542 C54 single 1.059 0.020
ZPQ H543 C54 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
ZPQ O4 C45 N5 123.000 3.000
ZPQ O4 C45 C41 120.500 3.000
ZPQ N5 C45 C41 116.500 3.000
ZPQ C45 N5 HN5 120.000 3.000
ZPQ C45 N5 C51 121.500 3.000
ZPQ HN5 N5 C51 118.500 3.000
ZPQ N5 C51 H511 109.470 3.000
ZPQ N5 C51 H512 109.470 3.000
ZPQ N5 C51 C52 110.000 3.000
ZPQ H511 C51 H512 107.900 3.000
ZPQ H511 C51 C52 109.470 3.000
ZPQ H512 C51 C52 109.470 3.000
ZPQ C51 C52 H52 108.340 3.000
ZPQ C51 C52 C54 111.000 3.000
ZPQ C51 C52 C53 111.000 3.000
ZPQ H52 C52 C54 108.340 3.000
ZPQ H52 C52 C53 108.340 3.000
ZPQ C54 C52 C53 111.000 3.000
ZPQ C52 C54 H543 109.470 3.000
ZPQ C52 C54 H542 109.470 3.000
ZPQ C52 C54 H541 109.470 3.000
ZPQ H543 C54 H542 109.470 3.000
ZPQ H543 C54 H541 109.470 3.000
ZPQ H542 C54 H541 109.470 3.000
ZPQ C52 C53 H533 109.470 3.000
ZPQ C52 C53 H532 109.470 3.000
ZPQ C52 C53 H531 109.470 3.000
ZPQ H533 C53 H532 109.470 3.000
ZPQ H533 C53 H531 109.470 3.000
ZPQ H532 C53 H531 109.470 3.000
ZPQ C45 C41 H41 108.810 3.000
ZPQ C45 C41 C42 109.470 3.000
ZPQ C45 C41 N4 111.600 3.000
ZPQ H41 C41 C42 108.340 3.000
ZPQ H41 C41 N4 108.550 3.000
ZPQ C42 C41 N4 110.000 3.000
ZPQ C41 C42 H42 108.340 3.000
ZPQ C41 C42 C44 111.000 3.000
ZPQ C41 C42 C43 111.000 3.000
ZPQ H42 C42 C44 108.340 3.000
ZPQ H42 C42 C43 108.340 3.000
ZPQ C44 C42 C43 111.000 3.000
ZPQ C42 C44 H443 109.470 3.000
ZPQ C42 C44 H442 109.470 3.000
ZPQ C42 C44 H441 109.470 3.000
ZPQ H443 C44 H442 109.470 3.000
ZPQ H443 C44 H441 109.470 3.000
ZPQ H442 C44 H441 109.470 3.000
ZPQ C42 C43 H433 109.470 3.000
ZPQ C42 C43 H432 109.470 3.000
ZPQ C42 C43 H431 109.470 3.000
ZPQ H433 C43 H432 109.470 3.000
ZPQ H433 C43 H431 109.470 3.000
ZPQ H432 C43 H431 109.470 3.000
ZPQ C41 N4 HN4 118.500 3.000
ZPQ C41 N4 C30 121.500 3.000
ZPQ HN4 N4 C30 120.000 3.000
ZPQ N4 C30 O32 123.000 3.000
ZPQ N4 C30 C38 116.500 3.000
ZPQ O32 C30 C38 120.500 3.000
ZPQ C30 C38 H38 108.810 3.000
ZPQ C30 C38 C39 109.470 3.000
ZPQ C30 C38 C37 109.470 3.000
ZPQ H38 C38 C39 108.340 3.000
ZPQ H38 C38 C37 108.340 3.000
ZPQ C39 C38 C37 111.000 3.000
ZPQ C38 C39 H393 109.470 3.000
ZPQ C38 C39 H392 109.470 3.000
ZPQ C38 C39 H391 109.470 3.000
ZPQ H393 C39 H392 109.470 3.000
ZPQ H393 C39 H391 109.470 3.000
ZPQ H392 C39 H391 109.470 3.000
ZPQ C38 C37 H371 109.470 3.000
ZPQ C38 C37 H372 109.470 3.000
ZPQ C38 C37 C32 111.000 3.000
ZPQ H371 C37 H372 107.900 3.000
ZPQ H371 C37 C32 109.470 3.000
ZPQ H372 C37 C32 109.470 3.000
ZPQ C37 C32 H32 108.340 3.000
ZPQ C37 C32 O31 109.470 3.000
ZPQ C37 C32 C31 111.000 3.000
ZPQ H32 C32 O31 109.470 3.000
ZPQ H32 C32 C31 108.340 3.000
ZPQ O31 C32 C31 109.470 3.000
ZPQ C32 O31 HO31 109.470 3.000
ZPQ C32 C31 H31 108.340 3.000
ZPQ C32 C31 C33 111.000 3.000
ZPQ C32 C31 N3 110.000 3.000
ZPQ H31 C31 C33 108.340 3.000
ZPQ H31 C31 N3 108.550 3.000
ZPQ C33 C31 N3 110.000 3.000
ZPQ C31 C33 H331 109.470 3.000
ZPQ C31 C33 H332 109.470 3.000
ZPQ C31 C33 C34 111.000 3.000
ZPQ H331 C33 H332 107.900 3.000
ZPQ H331 C33 C34 109.470 3.000
ZPQ H332 C33 C34 109.470 3.000
ZPQ C33 C34 H34 108.340 3.000
ZPQ C33 C34 C36 111.000 3.000
ZPQ C33 C34 C35 111.000 3.000
ZPQ H34 C34 C36 108.340 3.000
ZPQ H34 C34 C35 108.340 3.000
ZPQ C36 C34 C35 111.000 3.000
ZPQ C34 C36 H363 109.470 3.000
ZPQ C34 C36 H362 109.470 3.000
ZPQ C34 C36 H361 109.470 3.000
ZPQ H363 C36 H362 109.470 3.000
ZPQ H363 C36 H361 109.470 3.000
ZPQ H362 C36 H361 109.470 3.000
ZPQ C34 C35 H353 109.470 3.000
ZPQ C34 C35 H352 109.470 3.000
ZPQ C34 C35 H351 109.470 3.000
ZPQ H353 C35 H352 109.470 3.000
ZPQ H353 C35 H351 109.470 3.000
ZPQ H352 C35 H351 109.470 3.000
ZPQ C31 N3 HN3 118.500 3.000
ZPQ C31 N3 C25 121.500 3.000
ZPQ HN3 N3 C25 120.000 3.000
ZPQ N3 C25 O2 123.000 3.000
ZPQ N3 C25 C21 116.500 3.000
ZPQ O2 C25 C21 120.500 3.000
ZPQ C25 C21 H21 108.810 3.000
ZPQ C25 C21 C22 109.470 3.000
ZPQ C25 C21 N2 111.600 3.000
ZPQ H21 C21 C22 108.340 3.000
ZPQ H21 C21 N2 108.550 3.000
ZPQ C22 C21 N2 110.000 3.000
ZPQ C21 C22 H221 109.470 3.000
ZPQ C21 C22 H222 109.470 3.000
ZPQ C21 C22 S2 109.500 3.000
ZPQ H221 C22 H222 107.900 3.000
ZPQ H221 C22 S2 109.500 3.000
ZPQ H222 C22 S2 109.500 3.000
ZPQ C22 S2 C23 109.500 3.000
ZPQ C22 S2 O23 109.500 3.000
ZPQ C22 S2 O22 109.500 3.000
ZPQ C23 S2 O23 109.500 3.000
ZPQ C23 S2 O22 109.500 3.000
ZPQ O23 S2 O22 109.500 3.000
ZPQ S2 C23 H233 109.500 3.000
ZPQ S2 C23 H232 109.500 3.000
ZPQ S2 C23 H231 109.500 3.000
ZPQ H233 C23 H232 109.470 3.000
ZPQ H233 C23 H231 109.470 3.000
ZPQ H232 C23 H231 109.470 3.000
ZPQ C21 N2 HN2 118.500 3.000
ZPQ C21 N2 C16 121.500 3.000
ZPQ HN2 N2 C16 120.000 3.000
ZPQ N2 C16 O12 123.000 3.000
ZPQ N2 C16 O11 118.000 3.000
ZPQ O12 C16 O11 119.000 3.000
ZPQ C16 O11 C15 120.000 3.000
ZPQ O11 C15 H151 109.470 3.000
ZPQ O11 C15 H152 109.470 3.000
ZPQ O11 C15 N12 109.500 3.000
ZPQ H151 C15 H152 107.900 3.000
ZPQ H151 C15 N12 109.500 3.000
ZPQ H152 C15 N12 109.500 3.000
ZPQ C15 N12 C13 126.000 3.000
ZPQ C15 N12 N11 108.000 3.000
ZPQ C13 N12 N11 108.000 3.000
ZPQ N12 C13 C17 126.000 3.000
ZPQ N12 C13 C11 108.000 3.000
ZPQ C17 C13 C11 108.000 3.000
ZPQ C13 C17 H173 109.470 3.000
ZPQ C13 C17 H172 109.470 3.000
ZPQ C13 C17 H171 109.470 3.000
ZPQ H173 C17 H172 109.470 3.000
ZPQ H173 C17 H171 109.470 3.000
ZPQ H172 C17 H171 109.470 3.000
ZPQ C13 C11 H11 126.000 3.000
ZPQ C13 C11 C12 108.000 3.000
ZPQ H11 C11 C12 126.000 3.000
ZPQ N12 N11 C12 108.000 3.000
ZPQ N11 C12 C14 126.000 3.000
ZPQ N11 C12 C11 108.000 3.000
ZPQ C14 C12 C11 108.000 3.000
ZPQ C12 C14 H143 109.470 3.000
ZPQ C12 C14 H142 109.470 3.000
ZPQ C12 C14 H141 109.470 3.000
ZPQ H143 C14 H142 109.470 3.000
ZPQ H143 C14 H141 109.470 3.000
ZPQ H142 C14 H141 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
ZPQ CONST_1 O4 C45 N5 C51 0.000 0.000 0
ZPQ var_1 C45 N5 C51 C52 -180.000 20.000 3
ZPQ var_2 N5 C51 C52 C53 175.011 20.000 3
ZPQ var_3 C51 C52 C54 H541 -60.068 20.000 3
ZPQ var_4 C51 C52 C53 H531 -179.958 20.000 3
ZPQ var_5 O4 C45 C41 N4 -26.203 20.000 3
ZPQ var_6 C45 C41 C42 C43 56.510 20.000 3
ZPQ var_7 C41 C42 C44 H441 60.016 20.000 3
ZPQ var_8 C41 C42 C43 H431 54.391 20.000 3
ZPQ var_9 C45 C41 N4 C30 -155.033 20.000 3
ZPQ CONST_2 C41 N4 C30 C38 180.000 0.000 0
ZPQ var_10 N4 C30 C38 C37 -179.986 20.000 3
ZPQ var_11 C30 C38 C39 H391 57.147 20.000 3
ZPQ var_12 C30 C38 C37 C32 -66.156 20.000 3
ZPQ var_13 C38 C37 C32 C31 176.234 20.000 3
ZPQ var_14 C37 C32 O31 HO31 -59.967 20.000 1
ZPQ var_15 C37 C32 C31 N3 59.979 20.000 3
ZPQ var_16 C32 C31 C33 C34 175.004 20.000 3
ZPQ var_17 C31 C33 C34 C35 174.953 20.000 3
ZPQ var_18 C33 C34 C36 H361 60.027 20.000 3
ZPQ var_19 C33 C34 C35 H351 59.998 20.000 3
ZPQ var_20 C32 C31 N3 C25 -154.949 20.000 3
ZPQ CONST_3 C31 N3 C25 C21 180.000 0.000 0
ZPQ var_21 N3 C25 C21 N2 179.997 20.000 3
ZPQ var_22 C25 C21 C22 S2 -179.968 20.000 3
ZPQ var_23 C21 C22 S2 O22 66.048 20.000 1
ZPQ var_24 C22 S2 C23 H231 60.000 20.000 1
ZPQ var_25 C25 C21 N2 C16 -154.967 20.000 3
ZPQ CONST_4 C21 N2 C16 O11 180.000 0.000 0
ZPQ var_26 N2 C16 O11 C15 179.991 20.000 1
ZPQ var_27 C16 O11 C15 N12 179.965 20.000 1
ZPQ var_28 O11 C15 N12 N11 89.992 20.000 1
ZPQ CONST_5 C15 N12 C13 C11 180.000 0.000 0
ZPQ var_29 N12 C13 C17 H171 -90.496 20.000 1
ZPQ CONST_6 N12 C13 C11 C12 0.000 0.000 0
ZPQ CONST_7 C13 C11 C12 N11 0.000 0.000 0
ZPQ CONST_8 C15 N12 N11 C12 180.000 0.000 0
ZPQ CONST_9 N12 N11 C12 C14 180.000 0.000 0
ZPQ var_30 N11 C12 C14 H141 89.987 20.000 1
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
ZPQ chir_01 C21 N2 C22 C25 negativ
ZPQ chir_02 S2 C22 O22 O23 positiv
ZPQ chir_03 C31 N3 C32 C33 positiv
ZPQ chir_04 C32 C31 C37 O31 positiv
ZPQ chir_05 C34 C33 C35 C36 negativ
ZPQ chir_06 C38 C37 C39 C30 negativ
ZPQ chir_07 C41 N4 C42 C45 negativ
ZPQ chir_08 C42 C41 C43 C44 negativ
ZPQ chir_09 C52 C51 C53 C54 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
ZPQ plan-1 C11 0.020
ZPQ plan-1 C12 0.020
ZPQ plan-1 C13 0.020
ZPQ plan-1 H11 0.020
ZPQ plan-1 N11 0.020
ZPQ plan-1 N12 0.020
ZPQ plan-1 C14 0.020
ZPQ plan-1 C15 0.020
ZPQ plan-1 C17 0.020
ZPQ plan-2 C16 0.020
ZPQ plan-2 O11 0.020
ZPQ plan-2 O12 0.020
ZPQ plan-2 N2 0.020
ZPQ plan-2 HN2 0.020
ZPQ plan-3 N2 0.020
ZPQ plan-3 C16 0.020
ZPQ plan-3 C21 0.020
ZPQ plan-3 HN2 0.020
ZPQ plan-4 C25 0.020
ZPQ plan-4 C21 0.020
ZPQ plan-4 O2 0.020
ZPQ plan-4 N3 0.020
ZPQ plan-4 HN3 0.020
ZPQ plan-5 N3 0.020
ZPQ plan-5 C25 0.020
ZPQ plan-5 C31 0.020
ZPQ plan-5 HN3 0.020
ZPQ plan-6 C30 0.020
ZPQ plan-6 C38 0.020
ZPQ plan-6 O32 0.020
ZPQ plan-6 N4 0.020
ZPQ plan-6 HN4 0.020
ZPQ plan-7 N4 0.020
ZPQ plan-7 C30 0.020
ZPQ plan-7 C41 0.020
ZPQ plan-7 HN4 0.020
ZPQ plan-8 C45 0.020
ZPQ plan-8 C41 0.020
ZPQ plan-8 O4 0.020
ZPQ plan-8 N5 0.020
ZPQ plan-8 HN5 0.020
ZPQ plan-9 N5 0.020
ZPQ plan-9 C45 0.020
ZPQ plan-9 C51 0.020
ZPQ plan-9 HN5 0.020
# ------------------------------------------------------
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