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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
IPF IPF 'N-ACETYLTRYPTOPHYL-N~1~-{3-[1-(N-ACE' non-polymer 130 66 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IPF
#
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
IPF O49 O O 0.000 0.000 0.000 0.000
IPF C49 C C 0.000 -0.059 -0.808 -0.903
IPF C50 C CH3 0.000 1.192 -1.208 -1.639
IPF H503 H H 0.000 2.024 -1.140 -0.987
IPF H502 H H 0.000 1.097 -2.205 -1.985
IPF H501 H H 0.000 1.339 -0.561 -2.466
IPF N7 N NH1 0.000 -1.245 -1.348 -1.247
IPF HN7 H H 0.000 -1.295 -2.021 -1.998
IPF C38 C CH1 0.000 -2.463 -0.958 -0.530
IPF H38 H H 0.000 -3.323 -1.499 -0.948
IPF C39 C CH2 0.000 -2.315 -1.305 0.953
IPF H391 H H 0.000 -3.184 -0.935 1.501
IPF H392 H H 0.000 -1.410 -0.837 1.347
IPF C40 C CR5 0.000 -2.219 -2.801 1.112
IPF C43 C CR56 0.000 -1.006 -3.614 0.995
IPF C44 C CR16 0.000 0.335 -3.325 0.739
IPF H44 H H 0.000 0.647 -2.301 0.572
IPF C45 C CR16 0.000 1.252 -4.337 0.700
IPF H45 H H 0.000 2.292 -4.112 0.495
IPF C46 C CR16 0.000 0.863 -5.650 0.920
IPF H46 H H 0.000 1.601 -6.442 0.886
IPF C47 C CR16 0.000 -0.456 -5.958 1.181
IPF H47 H H 0.000 -0.751 -6.986 1.352
IPF C42 C CR56 0.000 -1.406 -4.943 1.224
IPF N8 N NR15 0.000 -2.763 -4.926 1.453
IPF HN8 H H 0.000 -3.347 -5.764 1.650
IPF C41 C CR15 0.000 -3.230 -3.641 1.383
IPF H41 H H 0.000 -4.262 -3.346 1.524
IPF C48 C C 0.000 -2.681 0.525 -0.679
IPF O48 O O 0.000 -1.756 1.246 -0.989
IPF N6 N NH1 0.000 -3.905 1.050 -0.469
IPF HN6 H H 0.000 -4.675 0.450 -0.211
IPF C33 C CH1 0.000 -4.116 2.493 -0.614
IPF H33 H H 0.000 -3.219 3.031 -0.278
IPF C34 C CH1 0.000 -4.389 2.823 -2.083
IPF H34 H H 0.000 -4.548 3.905 -2.192
IPF C36 C CH3 0.000 -5.638 2.073 -2.551
IPF H363 H H 0.000 -5.828 2.300 -3.568
IPF H362 H H 0.000 -5.486 1.030 -2.446
IPF H361 H H 0.000 -6.469 2.369 -1.964
IPF C35 C CH3 0.000 -3.190 2.396 -2.932
IPF H353 H H 0.000 -2.324 2.915 -2.609
IPF H352 H H 0.000 -3.035 1.353 -2.828
IPF H351 H H 0.000 -3.378 2.624 -3.950
IPF C37 C C 0.000 -5.297 2.913 0.222
IPF O37 O O 0.000 -5.902 2.089 0.875
IPF N5 N N 0.000 -5.682 4.205 0.245
IPF C31 C CH2 0.000 -5.038 5.308 -0.499
IPF H311 H H 0.000 -5.426 5.389 -1.517
IPF H312 H H 0.000 -3.953 5.192 -0.533
IPF C30 C CH2 0.000 -5.398 6.587 0.297
IPF H301 H H 0.000 -5.392 7.491 -0.316
IPF H302 H H 0.000 -4.768 6.739 1.175
IPF C29 C CH2 0.000 -6.850 6.275 0.748
IPF H291 H H 0.000 -7.587 6.493 -0.028
IPF H292 H H 0.000 -7.126 6.796 1.667
IPF C28 C CH1 0.000 -6.811 4.754 1.009
IPF H28 H H 0.000 -6.665 4.562 2.081
IPF C32 C CH1 0.000 -8.118 4.112 0.539
IPF H32 H H 0.000 -8.050 3.021 0.650
IPF O32 O OH1 0.000 -8.344 4.438 -0.834
IPF H2 H H 0.000 -8.382 5.399 -0.934
IPF C27 C CH1 0.000 -9.278 4.639 1.386
IPF H1 H H 0.000 -9.108 4.383 2.441
IPF O27 O OH1 0.000 -9.361 6.060 1.249
IPF H27 H H 0.000 -9.511 6.286 0.321
IPF C19 C CH1 0.000 -10.587 4.004 0.911
IPF H19 H H 0.000 -10.734 4.223 -0.155
IPF C20 C CH2 0.000 -11.755 4.579 1.716
IPF H201 H H 0.000 -11.739 5.669 1.652
IPF H202 H H 0.000 -11.660 4.275 2.761
IPF C21 C CR6 0.000 -13.054 4.059 1.157
IPF C26 C CR16 0.000 -13.706 4.759 0.159
IPF H26 H H 0.000 -13.285 5.683 -0.218
IPF C25 C CR16 0.000 -14.895 4.279 -0.356
IPF H25 H H 0.000 -15.403 4.823 -1.143
IPF C24 C CR16 0.000 -15.437 3.105 0.132
IPF H24 H H 0.000 -16.371 2.731 -0.270
IPF C23 C CR16 0.000 -14.788 2.408 1.133
IPF H23 H H 0.000 -15.213 1.488 1.516
IPF C22 C CR16 0.000 -13.596 2.885 1.646
IPF H22 H H 0.000 -13.087 2.339 2.431
IPF N4 N NH1 0.000 -10.525 2.554 1.108
IPF HN4 H H 0.000 -9.915 2.165 1.814
IPF C18 C C 0.000 -11.281 1.737 0.348
IPF O18 O O 0.000 -11.926 2.192 -0.573
IPF C14 C CH1 0.000 -11.327 0.260 0.643
IPF H14 H H 0.000 -11.527 0.106 1.712
IPF C15 C CH1 0.000 -9.983 -0.373 0.279
IPF H15 H H 0.000 -9.173 0.171 0.784
IPF C17 C CH3 0.000 -9.779 -0.303 -1.235
IPF H173 H H 0.000 -9.788 0.709 -1.548
IPF H172 H H 0.000 -8.849 -0.742 -1.488
IPF H171 H H 0.000 -10.560 -0.828 -1.723
IPF C16 C CH3 0.000 -9.971 -1.837 0.727
IPF H163 H H 0.000 -10.147 -1.889 1.771
IPF H162 H H 0.000 -10.730 -2.370 0.215
IPF H161 H H 0.000 -9.029 -2.267 0.507
IPF N3 N NH1 0.000 -12.391 -0.363 -0.148
IPF HN3 H H 0.000 -12.697 0.065 -1.010
IPF C13 C C 0.000 -12.964 -1.507 0.276
IPF O13 O O 0.000 -12.597 -2.021 1.311
IPF C3 C CH1 0.000 -14.058 -2.149 -0.537
IPF H3 H H 0.000 -13.813 -2.073 -1.606
IPF N1 N NH1 0.000 -14.181 -3.560 -0.163
IPF HN1 H H 0.000 -14.043 -4.280 -0.858
IPF C1 C C 0.000 -14.480 -3.897 1.107
IPF C2 C CH3 0.000 -14.607 -5.348 1.492
IPF H23A H H 0.000 -13.897 -5.578 2.243
IPF H22A H H 0.000 -15.582 -5.533 1.861
IPF H21 H H 0.000 -14.430 -5.956 0.642
IPF O1 O O 0.000 -14.646 -3.032 1.941
IPF C4 C CH2 0.000 -15.382 -1.431 -0.266
IPF H41A H H 0.000 -15.263 -0.363 -0.460
IPF H42 H H 0.000 -15.669 -1.580 0.777
IPF C5 C CR5 0.000 -16.451 -1.991 -1.169
IPF C8 C CR56 0.000 -17.264 -3.184 -0.921
IPF C9 C CR16 0.000 -17.338 -4.108 0.123
IPF H9 H H 0.000 -16.687 -4.010 0.983
IPF C10 C CR16 0.000 -18.234 -5.138 0.055
IPF H10 H H 0.000 -18.289 -5.857 0.863
IPF C11 C CR16 0.000 -19.076 -5.268 -1.041
IPF H11 H H 0.000 -19.780 -6.090 -1.081
IPF C12 C CR16 0.000 -19.023 -4.364 -2.079
IPF H12 H H 0.000 -19.685 -4.474 -2.929
IPF C7 C CR56 0.000 -18.119 -3.309 -2.032
IPF N2 N NR15 0.000 -17.830 -2.268 -2.886
IPF HN2 H H 0.000 -18.299 -2.096 -3.798
IPF C6 C CR15 0.000 -16.835 -1.495 -2.355
IPF H6 H H 0.000 -16.418 -0.612 -2.823
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
IPF O49 n/a C49 START
IPF C49 O49 N7 .
IPF C50 C49 H501 .
IPF H503 C50 . .
IPF H502 C50 . .
IPF H501 C50 . .
IPF N7 C49 C38 .
IPF HN7 N7 . .
IPF C38 N7 C48 .
IPF H38 C38 . .
IPF C39 C38 C40 .
IPF H391 C39 . .
IPF H392 C39 . .
IPF C40 C39 C43 .
IPF C43 C40 C44 .
IPF C44 C43 C45 .
IPF H44 C44 . .
IPF C45 C44 C46 .
IPF H45 C45 . .
IPF C46 C45 C47 .
IPF H46 C46 . .
IPF C47 C46 C42 .
IPF H47 C47 . .
IPF C42 C47 N8 .
IPF N8 C42 C41 .
IPF HN8 N8 . .
IPF C41 N8 H41 .
IPF H41 C41 . .
IPF C48 C38 N6 .
IPF O48 C48 . .
IPF N6 C48 C33 .
IPF HN6 N6 . .
IPF C33 N6 C37 .
IPF H33 C33 . .
IPF C34 C33 C35 .
IPF H34 C34 . .
IPF C36 C34 H361 .
IPF H363 C36 . .
IPF H362 C36 . .
IPF H361 C36 . .
IPF C35 C34 H351 .
IPF H353 C35 . .
IPF H352 C35 . .
IPF H351 C35 . .
IPF C37 C33 N5 .
IPF O37 C37 . .
IPF N5 C37 C31 .
IPF C31 N5 C30 .
IPF H311 C31 . .
IPF H312 C31 . .
IPF C30 C31 C29 .
IPF H301 C30 . .
IPF H302 C30 . .
IPF C29 C30 C28 .
IPF H291 C29 . .
IPF H292 C29 . .
IPF C28 C29 C32 .
IPF H28 C28 . .
IPF C32 C28 C27 .
IPF H32 C32 . .
IPF O32 C32 H2 .
IPF H2 O32 . .
IPF C27 C32 C19 .
IPF H1 C27 . .
IPF O27 C27 H27 .
IPF H27 O27 . .
IPF C19 C27 N4 .
IPF H19 C19 . .
IPF C20 C19 C21 .
IPF H201 C20 . .
IPF H202 C20 . .
IPF C21 C20 C26 .
IPF C26 C21 C25 .
IPF H26 C26 . .
IPF C25 C26 C24 .
IPF H25 C25 . .
IPF C24 C25 C23 .
IPF H24 C24 . .
IPF C23 C24 C22 .
IPF H23 C23 . .
IPF C22 C23 H22 .
IPF H22 C22 . .
IPF N4 C19 C18 .
IPF HN4 N4 . .
IPF C18 N4 C14 .
IPF O18 C18 . .
IPF C14 C18 N3 .
IPF H14 C14 . .
IPF C15 C14 C16 .
IPF H15 C15 . .
IPF C17 C15 H171 .
IPF H173 C17 . .
IPF H172 C17 . .
IPF H171 C17 . .
IPF C16 C15 H161 .
IPF H163 C16 . .
IPF H162 C16 . .
IPF H161 C16 . .
IPF N3 C14 C13 .
IPF HN3 N3 . .
IPF C13 N3 C3 .
IPF O13 C13 . .
IPF C3 C13 C4 .
IPF H3 C3 . .
IPF N1 C3 C1 .
IPF HN1 N1 . .
IPF C1 N1 O1 .
IPF C2 C1 H21 .
IPF H23A C2 . .
IPF H22A C2 . .
IPF H21 C2 . .
IPF O1 C1 . .
IPF C4 C3 C5 .
IPF H41A C4 . .
IPF H42 C4 . .
IPF C5 C4 C8 .
IPF C8 C5 C9 .
IPF C9 C8 C10 .
IPF H9 C9 . .
IPF C10 C9 C11 .
IPF H10 C10 . .
IPF C11 C10 C12 .
IPF H11 C11 . .
IPF C12 C11 C7 .
IPF H12 C12 . .
IPF C7 C12 N2 .
IPF N2 C7 C6 .
IPF HN2 N2 . .
IPF C6 N2 H6 .
IPF H6 C6 . END
IPF C5 C6 . ADD
IPF C7 C8 . ADD
IPF C21 C22 . ADD
IPF N5 C28 . ADD
IPF C40 C41 . ADD
IPF C42 C43 . 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
IPF O1 C1 double 1.220 0.020
IPF C2 C1 single 1.500 0.020
IPF C1 N1 single 1.330 0.020
IPF H21 C2 single 1.059 0.020
IPF H22A C2 single 1.059 0.020
IPF H23A C2 single 1.059 0.020
IPF N1 C3 single 1.450 0.020
IPF HN1 N1 single 1.010 0.020
IPF C4 C3 single 1.524 0.020
IPF C3 C13 single 1.500 0.020
IPF H3 C3 single 1.099 0.020
IPF C5 C4 single 1.510 0.020
IPF H41A C4 single 1.092 0.020
IPF H42 C4 single 1.092 0.020
IPF C5 C6 double 1.387 0.020
IPF C8 C5 single 1.490 0.020
IPF C6 N2 single 1.350 0.020
IPF H6 C6 single 1.083 0.020
IPF N2 C7 single 1.340 0.020
IPF HN2 N2 single 1.040 0.020
IPF C7 C8 single 1.490 0.020
IPF C7 C12 double 1.390 0.020
IPF C9 C8 double 1.390 0.020
IPF C10 C9 single 1.390 0.020
IPF H9 C9 single 1.083 0.020
IPF C11 C10 double 1.390 0.020
IPF H10 C10 single 1.083 0.020
IPF C12 C11 single 1.390 0.020
IPF H11 C11 single 1.083 0.020
IPF H12 C12 single 1.083 0.020
IPF O13 C13 double 1.220 0.020
IPF C13 N3 single 1.330 0.020
IPF N3 C14 single 1.450 0.020
IPF HN3 N3 single 1.010 0.020
IPF C15 C14 single 1.524 0.020
IPF C14 C18 single 1.500 0.020
IPF H14 C14 single 1.099 0.020
IPF C16 C15 single 1.524 0.020
IPF C17 C15 single 1.524 0.020
IPF H15 C15 single 1.099 0.020
IPF H161 C16 single 1.059 0.020
IPF H162 C16 single 1.059 0.020
IPF H163 C16 single 1.059 0.020
IPF H171 C17 single 1.059 0.020
IPF H172 C17 single 1.059 0.020
IPF H173 C17 single 1.059 0.020
IPF O18 C18 double 1.220 0.020
IPF C18 N4 single 1.330 0.020
IPF N4 C19 single 1.450 0.020
IPF HN4 N4 single 1.010 0.020
IPF C20 C19 single 1.524 0.020
IPF C19 C27 single 1.524 0.020
IPF H19 C19 single 1.099 0.020
IPF C21 C20 single 1.511 0.020
IPF H201 C20 single 1.092 0.020
IPF H202 C20 single 1.092 0.020
IPF C21 C22 double 1.390 0.020
IPF C26 C21 single 1.390 0.020
IPF C22 C23 single 1.390 0.020
IPF H22 C22 single 1.083 0.020
IPF C23 C24 double 1.390 0.020
IPF H23 C23 single 1.083 0.020
IPF C24 C25 single 1.390 0.020
IPF H24 C24 single 1.083 0.020
IPF C25 C26 double 1.390 0.020
IPF H25 C25 single 1.083 0.020
IPF H26 C26 single 1.083 0.020
IPF O27 C27 single 1.432 0.020
IPF C27 C32 single 1.524 0.020
IPF H1 C27 single 1.099 0.020
IPF H27 O27 single 0.967 0.020
IPF N5 C28 single 1.455 0.020
IPF C31 N5 single 1.455 0.020
IPF N5 C37 single 1.330 0.020
IPF C28 C29 single 1.524 0.020
IPF C32 C28 single 1.524 0.020
IPF H28 C28 single 1.099 0.020
IPF C29 C30 single 1.524 0.020
IPF H291 C29 single 1.092 0.020
IPF H292 C29 single 1.092 0.020
IPF C30 C31 single 1.524 0.020
IPF H301 C30 single 1.092 0.020
IPF H302 C30 single 1.092 0.020
IPF H311 C31 single 1.092 0.020
IPF H312 C31 single 1.092 0.020
IPF O32 C32 single 1.432 0.020
IPF H32 C32 single 1.099 0.020
IPF H2 O32 single 0.967 0.020
IPF C33 N6 single 1.450 0.020
IPF N6 C48 single 1.330 0.020
IPF HN6 N6 single 1.010 0.020
IPF C34 C33 single 1.524 0.020
IPF C37 C33 single 1.500 0.020
IPF H33 C33 single 1.099 0.020
IPF C35 C34 single 1.524 0.020
IPF C36 C34 single 1.524 0.020
IPF H34 C34 single 1.099 0.020
IPF H351 C35 single 1.059 0.020
IPF H352 C35 single 1.059 0.020
IPF H353 C35 single 1.059 0.020
IPF H361 C36 single 1.059 0.020
IPF H362 C36 single 1.059 0.020
IPF H363 C36 single 1.059 0.020
IPF O37 C37 double 1.220 0.020
IPF C38 N7 single 1.450 0.020
IPF N7 C49 single 1.330 0.020
IPF HN7 N7 single 1.010 0.020
IPF C39 C38 single 1.524 0.020
IPF C48 C38 single 1.500 0.020
IPF H38 C38 single 1.099 0.020
IPF C40 C39 single 1.510 0.020
IPF H391 C39 single 1.092 0.020
IPF H392 C39 single 1.092 0.020
IPF C40 C41 double 1.387 0.020
IPF C43 C40 single 1.490 0.020
IPF C41 N8 single 1.350 0.020
IPF H41 C41 single 1.083 0.020
IPF N8 C42 single 1.340 0.020
IPF HN8 N8 single 1.040 0.020
IPF C42 C43 single 1.490 0.020
IPF C42 C47 double 1.390 0.020
IPF C44 C43 double 1.390 0.020
IPF C45 C44 single 1.390 0.020
IPF H44 C44 single 1.083 0.020
IPF C46 C45 double 1.390 0.020
IPF H45 C45 single 1.083 0.020
IPF C47 C46 single 1.390 0.020
IPF H46 C46 single 1.083 0.020
IPF H47 C47 single 1.083 0.020
IPF O48 C48 double 1.220 0.020
IPF C49 O49 double 1.220 0.020
IPF C50 C49 single 1.500 0.020
IPF H501 C50 single 1.059 0.020
IPF H502 C50 single 1.059 0.020
IPF H503 C50 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
IPF O49 C49 C50 123.000 3.000
IPF O49 C49 N7 123.000 3.000
IPF C50 C49 N7 116.500 3.000
IPF C49 C50 H503 109.470 3.000
IPF C49 C50 H502 109.470 3.000
IPF C49 C50 H501 109.470 3.000
IPF H503 C50 H502 109.470 3.000
IPF H503 C50 H501 109.470 3.000
IPF H502 C50 H501 109.470 3.000
IPF C49 N7 HN7 120.000 3.000
IPF C49 N7 C38 121.500 3.000
IPF HN7 N7 C38 118.500 3.000
IPF N7 C38 H38 108.550 3.000
IPF N7 C38 C39 110.000 3.000
IPF N7 C38 C48 111.600 3.000
IPF H38 C38 C39 108.340 3.000
IPF H38 C38 C48 108.810 3.000
IPF C39 C38 C48 109.470 3.000
IPF C38 C39 H391 109.470 3.000
IPF C38 C39 H392 109.470 3.000
IPF C38 C39 C40 109.470 3.000
IPF H391 C39 H392 107.900 3.000
IPF H391 C39 C40 109.470 3.000
IPF H392 C39 C40 109.470 3.000
IPF C39 C40 C43 126.000 3.000
IPF C39 C40 C41 126.000 3.000
IPF C43 C40 C41 108.000 3.000
IPF C40 C43 C44 126.000 3.000
IPF C40 C43 C42 108.000 3.000
IPF C44 C43 C42 120.000 3.000
IPF C43 C44 H44 120.000 3.000
IPF C43 C44 C45 120.000 3.000
IPF H44 C44 C45 120.000 3.000
IPF C44 C45 H45 120.000 3.000
IPF C44 C45 C46 120.000 3.000
IPF H45 C45 C46 120.000 3.000
IPF C45 C46 H46 120.000 3.000
IPF C45 C46 C47 120.000 3.000
IPF H46 C46 C47 120.000 3.000
IPF C46 C47 H47 120.000 3.000
IPF C46 C47 C42 120.000 3.000
IPF H47 C47 C42 120.000 3.000
IPF C47 C42 N8 132.000 3.000
IPF C47 C42 C43 120.000 3.000
IPF N8 C42 C43 108.000 3.000
IPF C42 N8 HN8 126.000 3.000
IPF C42 N8 C41 108.000 3.000
IPF HN8 N8 C41 126.000 3.000
IPF N8 C41 H41 126.000 3.000
IPF N8 C41 C40 108.000 3.000
IPF H41 C41 C40 126.000 3.000
IPF C38 C48 O48 120.500 3.000
IPF C38 C48 N6 116.500 3.000
IPF O48 C48 N6 123.000 3.000
IPF C48 N6 HN6 120.000 3.000
IPF C48 N6 C33 121.500 3.000
IPF HN6 N6 C33 118.500 3.000
IPF N6 C33 H33 108.550 3.000
IPF N6 C33 C34 110.000 3.000
IPF N6 C33 C37 111.600 3.000
IPF H33 C33 C34 108.340 3.000
IPF H33 C33 C37 108.810 3.000
IPF C34 C33 C37 109.470 3.000
IPF C33 C34 H34 108.340 3.000
IPF C33 C34 C36 111.000 3.000
IPF C33 C34 C35 111.000 3.000
IPF H34 C34 C36 108.340 3.000
IPF H34 C34 C35 108.340 3.000
IPF C36 C34 C35 111.000 3.000
IPF C34 C36 H363 109.470 3.000
IPF C34 C36 H362 109.470 3.000
IPF C34 C36 H361 109.470 3.000
IPF H363 C36 H362 109.470 3.000
IPF H363 C36 H361 109.470 3.000
IPF H362 C36 H361 109.470 3.000
IPF C34 C35 H353 109.470 3.000
IPF C34 C35 H352 109.470 3.000
IPF C34 C35 H351 109.470 3.000
IPF H353 C35 H352 109.470 3.000
IPF H353 C35 H351 109.470 3.000
IPF H352 C35 H351 109.470 3.000
IPF C33 C37 O37 120.500 3.000
IPF C33 C37 N5 116.500 3.000
IPF O37 C37 N5 123.000 3.000
IPF C37 N5 C31 127.000 3.000
IPF C37 N5 C28 121.000 3.000
IPF C31 N5 C28 112.000 3.000
IPF N5 C31 H311 109.470 3.000
IPF N5 C31 H312 109.470 3.000
IPF N5 C31 C30 105.000 3.000
IPF H311 C31 H312 107.900 3.000
IPF H311 C31 C30 109.470 3.000
IPF H312 C31 C30 109.470 3.000
IPF C31 C30 H301 109.470 3.000
IPF C31 C30 H302 109.470 3.000
IPF C31 C30 C29 111.000 3.000
IPF H301 C30 H302 107.900 3.000
IPF H301 C30 C29 109.470 3.000
IPF H302 C30 C29 109.470 3.000
IPF C30 C29 H291 109.470 3.000
IPF C30 C29 H292 109.470 3.000
IPF C30 C29 C28 111.000 3.000
IPF H291 C29 H292 107.900 3.000
IPF H291 C29 C28 109.470 3.000
IPF H292 C29 C28 109.470 3.000
IPF C29 C28 H28 108.340 3.000
IPF C29 C28 C32 111.000 3.000
IPF C29 C28 N5 105.000 3.000
IPF H28 C28 C32 108.340 3.000
IPF H28 C28 N5 109.470 3.000
IPF C32 C28 N5 105.000 3.000
IPF C28 C32 H32 108.340 3.000
IPF C28 C32 O32 109.470 3.000
IPF C28 C32 C27 111.000 3.000
IPF H32 C32 O32 109.470 3.000
IPF H32 C32 C27 108.340 3.000
IPF O32 C32 C27 109.470 3.000
IPF C32 O32 H2 109.470 3.000
IPF C32 C27 H1 108.340 3.000
IPF C32 C27 O27 109.470 3.000
IPF C32 C27 C19 111.000 3.000
IPF H1 C27 O27 109.470 3.000
IPF H1 C27 C19 108.340 3.000
IPF O27 C27 C19 109.470 3.000
IPF C27 O27 H27 109.470 3.000
IPF C27 C19 H19 108.340 3.000
IPF C27 C19 C20 111.000 3.000
IPF C27 C19 N4 110.000 3.000
IPF H19 C19 C20 108.340 3.000
IPF H19 C19 N4 108.550 3.000
IPF C20 C19 N4 110.000 3.000
IPF C19 C20 H201 109.470 3.000
IPF C19 C20 H202 109.470 3.000
IPF C19 C20 C21 109.470 3.000
IPF H201 C20 H202 107.900 3.000
IPF H201 C20 C21 109.470 3.000
IPF H202 C20 C21 109.470 3.000
IPF C20 C21 C26 120.000 3.000
IPF C20 C21 C22 120.000 3.000
IPF C26 C21 C22 120.000 3.000
IPF C21 C26 H26 120.000 3.000
IPF C21 C26 C25 120.000 3.000
IPF H26 C26 C25 120.000 3.000
IPF C26 C25 H25 120.000 3.000
IPF C26 C25 C24 120.000 3.000
IPF H25 C25 C24 120.000 3.000
IPF C25 C24 H24 120.000 3.000
IPF C25 C24 C23 120.000 3.000
IPF H24 C24 C23 120.000 3.000
IPF C24 C23 H23 120.000 3.000
IPF C24 C23 C22 120.000 3.000
IPF H23 C23 C22 120.000 3.000
IPF C23 C22 H22 120.000 3.000
IPF C23 C22 C21 120.000 3.000
IPF H22 C22 C21 120.000 3.000
IPF C19 N4 HN4 118.500 3.000
IPF C19 N4 C18 121.500 3.000
IPF HN4 N4 C18 120.000 3.000
IPF N4 C18 O18 123.000 3.000
IPF N4 C18 C14 116.500 3.000
IPF O18 C18 C14 120.500 3.000
IPF C18 C14 H14 108.810 3.000
IPF C18 C14 C15 109.470 3.000
IPF C18 C14 N3 111.600 3.000
IPF H14 C14 C15 108.340 3.000
IPF H14 C14 N3 108.550 3.000
IPF C15 C14 N3 110.000 3.000
IPF C14 C15 H15 108.340 3.000
IPF C14 C15 C17 111.000 3.000
IPF C14 C15 C16 111.000 3.000
IPF H15 C15 C17 108.340 3.000
IPF H15 C15 C16 108.340 3.000
IPF C17 C15 C16 111.000 3.000
IPF C15 C17 H173 109.470 3.000
IPF C15 C17 H172 109.470 3.000
IPF C15 C17 H171 109.470 3.000
IPF H173 C17 H172 109.470 3.000
IPF H173 C17 H171 109.470 3.000
IPF H172 C17 H171 109.470 3.000
IPF C15 C16 H163 109.470 3.000
IPF C15 C16 H162 109.470 3.000
IPF C15 C16 H161 109.470 3.000
IPF H163 C16 H162 109.470 3.000
IPF H163 C16 H161 109.470 3.000
IPF H162 C16 H161 109.470 3.000
IPF C14 N3 HN3 118.500 3.000
IPF C14 N3 C13 121.500 3.000
IPF HN3 N3 C13 120.000 3.000
IPF N3 C13 O13 123.000 3.000
IPF N3 C13 C3 116.500 3.000
IPF O13 C13 C3 120.500 3.000
IPF C13 C3 H3 108.810 3.000
IPF C13 C3 N1 111.600 3.000
IPF C13 C3 C4 109.470 3.000
IPF H3 C3 N1 108.550 3.000
IPF H3 C3 C4 108.340 3.000
IPF N1 C3 C4 110.000 3.000
IPF C3 N1 HN1 118.500 3.000
IPF C3 N1 C1 121.500 3.000
IPF HN1 N1 C1 120.000 3.000
IPF N1 C1 C2 116.500 3.000
IPF N1 C1 O1 123.000 3.000
IPF C2 C1 O1 123.000 3.000
IPF C1 C2 H23A 109.470 3.000
IPF C1 C2 H22A 109.470 3.000
IPF C1 C2 H21 109.470 3.000
IPF H23A C2 H22A 109.470 3.000
IPF H23A C2 H21 109.470 3.000
IPF H22A C2 H21 109.470 3.000
IPF C3 C4 H41A 109.470 3.000
IPF C3 C4 H42 109.470 3.000
IPF C3 C4 C5 109.470 3.000
IPF H41A C4 H42 107.900 3.000
IPF H41A C4 C5 109.470 3.000
IPF H42 C4 C5 109.470 3.000
IPF C4 C5 C8 126.000 3.000
IPF C4 C5 C6 126.000 3.000
IPF C8 C5 C6 108.000 3.000
IPF C5 C8 C9 126.000 3.000
IPF C5 C8 C7 108.000 3.000
IPF C9 C8 C7 120.000 3.000
IPF C8 C9 H9 120.000 3.000
IPF C8 C9 C10 120.000 3.000
IPF H9 C9 C10 120.000 3.000
IPF C9 C10 H10 120.000 3.000
IPF C9 C10 C11 120.000 3.000
IPF H10 C10 C11 120.000 3.000
IPF C10 C11 H11 120.000 3.000
IPF C10 C11 C12 120.000 3.000
IPF H11 C11 C12 120.000 3.000
IPF C11 C12 H12 120.000 3.000
IPF C11 C12 C7 120.000 3.000
IPF H12 C12 C7 120.000 3.000
IPF C12 C7 N2 132.000 3.000
IPF C12 C7 C8 120.000 3.000
IPF N2 C7 C8 108.000 3.000
IPF C7 N2 HN2 126.000 3.000
IPF C7 N2 C6 108.000 3.000
IPF HN2 N2 C6 126.000 3.000
IPF N2 C6 H6 126.000 3.000
IPF N2 C6 C5 108.000 3.000
IPF H6 C6 C5 126.000 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
IPF var_1 O49 C49 C50 H501 -90.010 20.000 1
IPF CONST_1 O49 C49 N7 C38 0.000 0.000 0
IPF var_2 C49 N7 C38 C48 60.001 20.000 3
IPF var_3 N7 C38 C39 C40 -64.959 20.000 3
IPF var_4 C38 C39 C40 C43 84.682 20.000 2
IPF CONST_2 C39 C40 C41 N8 180.000 0.000 0
IPF CONST_3 C39 C40 C43 C44 0.000 0.000 0
IPF CONST_4 C40 C43 C44 C45 180.000 0.000 0
IPF CONST_5 C43 C44 C45 C46 0.000 0.000 0
IPF CONST_6 C44 C45 C46 C47 0.000 0.000 0
IPF CONST_7 C45 C46 C47 C42 0.000 0.000 0
IPF CONST_8 C46 C47 C42 N8 180.000 0.000 0
IPF CONST_9 C47 C42 C43 C40 180.000 0.000 0
IPF CONST_10 C47 C42 N8 C41 180.000 0.000 0
IPF CONST_11 C42 N8 C41 C40 0.000 0.000 0
IPF var_5 N7 C38 C48 N6 160.001 20.000 3
IPF CONST_12 C38 C48 N6 C33 180.000 0.000 0
IPF var_6 C48 N6 C33 C37 -155.016 20.000 3
IPF var_7 N6 C33 C34 C35 -60.054 20.000 3
IPF var_8 C33 C34 C36 H361 60.043 20.000 3
IPF var_9 C33 C34 C35 H351 179.980 20.000 3
IPF var_10 N6 C33 C37 N5 -179.984 20.000 3
IPF CONST_13 C33 C37 N5 C31 0.000 0.000 0
IPF var_11 C37 N5 C28 C29 180.000 20.000 3
IPF var_12 C37 N5 C31 C30 -150.000 20.000 1
IPF var_13 N5 C31 C30 C29 -30.000 20.000 3
IPF var_14 C31 C30 C29 C28 30.000 20.000 3
IPF var_15 C30 C29 C28 C32 -150.000 20.000 3
IPF var_16 C29 C28 C32 C27 -64.748 20.000 3
IPF var_17 C28 C32 O32 H2 -58.647 20.000 1
IPF var_18 C28 C32 C27 C19 179.657 20.000 3
IPF var_19 C32 C27 O27 H27 60.020 20.000 1
IPF var_20 C32 C27 C19 N4 62.526 20.000 3
IPF var_21 C27 C19 C20 C21 174.322 20.000 3
IPF var_22 C19 C20 C21 C26 -90.264 20.000 2
IPF CONST_14 C20 C21 C22 C23 180.000 0.000 0
IPF CONST_15 C20 C21 C26 C25 180.000 0.000 0
IPF CONST_16 C21 C26 C25 C24 0.000 0.000 0
IPF CONST_17 C26 C25 C24 C23 0.000 0.000 0
IPF CONST_18 C25 C24 C23 C22 0.000 0.000 0
IPF CONST_19 C24 C23 C22 C21 0.000 0.000 0
IPF var_23 C27 C19 N4 C18 -154.979 20.000 3
IPF CONST_20 C19 N4 C18 C14 180.000 0.000 0
IPF var_24 N4 C18 C14 N3 169.624 20.000 3
IPF var_25 C18 C14 C15 C16 173.495 20.000 3
IPF var_26 C14 C15 C17 H171 -59.996 20.000 3
IPF var_27 C14 C15 C16 H161 -178.003 20.000 3
IPF var_28 C18 C14 N3 C13 -155.005 20.000 3
IPF CONST_21 C14 N3 C13 C3 180.000 0.000 0
IPF var_29 N3 C13 C3 C4 -79.990 20.000 3
IPF var_30 C13 C3 N1 C1 60.001 20.000 3
IPF CONST_22 C3 N1 C1 O1 0.000 0.000 0
IPF var_31 N1 C1 C2 H21 -0.042 20.000 1
IPF var_32 C13 C3 C4 C5 175.013 20.000 3
IPF var_33 C3 C4 C5 C8 84.698 20.000 2
IPF CONST_23 C4 C5 C6 N2 180.000 0.000 0
IPF CONST_24 C4 C5 C8 C9 0.000 0.000 0
IPF CONST_25 C5 C8 C9 C10 180.000 0.000 0
IPF CONST_26 C8 C9 C10 C11 0.000 0.000 0
IPF CONST_27 C9 C10 C11 C12 0.000 0.000 0
IPF CONST_28 C10 C11 C12 C7 0.000 0.000 0
IPF CONST_29 C11 C12 C7 N2 180.000 0.000 0
IPF CONST_30 C12 C7 C8 C5 180.000 0.000 0
IPF CONST_31 C12 C7 N2 C6 180.000 0.000 0
IPF CONST_32 C7 N2 C6 C5 0.000 0.000 0
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
IPF chir_01 C3 N1 C4 C13 negativ
IPF chir_02 C14 N3 C15 C18 negativ
IPF chir_03 C15 C14 C16 C17 negativ
IPF chir_04 C19 N4 C20 C27 negativ
IPF chir_05 C27 C19 O27 C32 positiv
IPF chir_06 C28 N5 C29 C32 negativ
IPF chir_07 C32 C27 C28 O32 positiv
IPF chir_08 C33 N6 C34 C37 negativ
IPF chir_09 C34 C33 C35 C36 negativ
IPF chir_10 C38 N7 C39 C48 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
IPF plan-1 C1 0.020
IPF plan-1 O1 0.020
IPF plan-1 C2 0.020
IPF plan-1 N1 0.020
IPF plan-1 HN1 0.020
IPF plan-2 N1 0.020
IPF plan-2 C1 0.020
IPF plan-2 C3 0.020
IPF plan-2 HN1 0.020
IPF plan-3 C5 0.020
IPF plan-3 C4 0.020
IPF plan-3 C6 0.020
IPF plan-3 C8 0.020
IPF plan-3 N2 0.020
IPF plan-3 H6 0.020
IPF plan-3 C7 0.020
IPF plan-3 HN2 0.020
IPF plan-3 C12 0.020
IPF plan-3 C9 0.020
IPF plan-3 C10 0.020
IPF plan-3 C11 0.020
IPF plan-3 H9 0.020
IPF plan-3 H10 0.020
IPF plan-3 H11 0.020
IPF plan-3 H12 0.020
IPF plan-4 C13 0.020
IPF plan-4 C3 0.020
IPF plan-4 O13 0.020
IPF plan-4 N3 0.020
IPF plan-4 HN3 0.020
IPF plan-5 N3 0.020
IPF plan-5 C13 0.020
IPF plan-5 C14 0.020
IPF plan-5 HN3 0.020
IPF plan-6 C18 0.020
IPF plan-6 C14 0.020
IPF plan-6 O18 0.020
IPF plan-6 N4 0.020
IPF plan-6 HN4 0.020
IPF plan-7 N4 0.020
IPF plan-7 C18 0.020
IPF plan-7 C19 0.020
IPF plan-7 HN4 0.020
IPF plan-8 C21 0.020
IPF plan-8 C20 0.020
IPF plan-8 C22 0.020
IPF plan-8 C26 0.020
IPF plan-8 C23 0.020
IPF plan-8 C24 0.020
IPF plan-8 C25 0.020
IPF plan-8 H22 0.020
IPF plan-8 H23 0.020
IPF plan-8 H24 0.020
IPF plan-8 H25 0.020
IPF plan-8 H26 0.020
IPF plan-9 N5 0.020
IPF plan-9 C28 0.020
IPF plan-9 C31 0.020
IPF plan-9 C37 0.020
IPF plan-10 N6 0.020
IPF plan-10 C33 0.020
IPF plan-10 C48 0.020
IPF plan-10 HN6 0.020
IPF plan-11 C37 0.020
IPF plan-11 N5 0.020
IPF plan-11 C33 0.020
IPF plan-11 O37 0.020
IPF plan-12 N7 0.020
IPF plan-12 C38 0.020
IPF plan-12 C49 0.020
IPF plan-12 HN7 0.020
IPF plan-13 C40 0.020
IPF plan-13 C39 0.020
IPF plan-13 C41 0.020
IPF plan-13 C43 0.020
IPF plan-13 N8 0.020
IPF plan-13 H41 0.020
IPF plan-13 C42 0.020
IPF plan-13 HN8 0.020
IPF plan-13 C47 0.020
IPF plan-13 C44 0.020
IPF plan-13 C45 0.020
IPF plan-13 C46 0.020
IPF plan-13 H44 0.020
IPF plan-13 H45 0.020
IPF plan-13 H46 0.020
IPF plan-13 H47 0.020
IPF plan-14 C48 0.020
IPF plan-14 N6 0.020
IPF plan-14 C38 0.020
IPF plan-14 O48 0.020
IPF plan-14 HN6 0.020
IPF plan-15 C49 0.020
IPF plan-15 N7 0.020
IPF plan-15 O49 0.020
IPF plan-15 C50 0.020
IPF plan-15 HN7 0.020
# ------------------------------------------------------
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