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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
PI1 PI1 '. ' non-polymer 102 49 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PI1
#
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
PI1 O45 O O 0.000 0.000 0.000 0.000
PI1 C44 C C 0.000 -0.967 0.550 0.483
PI1 N49 N NH2 0.000 -1.406 0.191 1.706
PI1 H492 H H 0.000 -2.212 0.647 2.114
PI1 H491 H H 0.000 -0.932 -0.539 2.224
PI1 C43 C CH1 0.000 -1.677 1.636 -0.283
PI1 H43 H H 0.000 -1.577 1.448 -1.362
PI1 C46 C CH1 0.000 -1.053 2.991 0.059
PI1 H46 H H 0.000 -1.152 3.178 1.138
PI1 C48 C CH3 0.000 -1.775 4.094 -0.718
PI1 H483 H H 0.000 -2.801 4.101 -0.455
PI1 H482 H H 0.000 -1.345 5.034 -0.482
PI1 H481 H H 0.000 -1.679 3.915 -1.758
PI1 C47 C CH3 0.000 0.428 2.983 -0.323
PI1 H473 H H 0.000 0.928 2.219 0.215
PI1 H472 H H 0.000 0.525 2.803 -1.362
PI1 H471 H H 0.000 0.860 3.921 -0.087
PI1 N42 N NH1 0.000 -3.095 1.644 0.082
PI1 H42 H H 0.000 -3.414 2.213 0.853
PI1 C36 C C 0.000 -3.973 0.893 -0.610
PI1 O37 O O 0.000 -3.589 0.212 -1.536
PI1 C35 C CH1 0.000 -5.433 0.901 -0.234
PI1 H35 H H 0.000 -5.828 1.923 -0.323
PI1 C38 C CH1 0.000 -5.591 0.418 1.209
PI1 H38 H H 0.000 -5.036 1.087 1.882
PI1 C40 C CH3 0.000 -7.072 0.426 1.590
PI1 H403 H H 0.000 -7.183 0.090 2.589
PI1 H402 H H 0.000 -7.455 1.410 1.505
PI1 H401 H H 0.000 -7.609 -0.218 0.941
PI1 C39 C CH2 0.000 -5.040 -1.003 1.333
PI1 H391 H H 0.000 -3.983 -1.008 1.059
PI1 H392 H H 0.000 -5.591 -1.666 0.663
PI1 C41 C CH3 0.000 -5.198 -1.487 2.776
PI1 H413 H H 0.000 -4.662 -0.845 3.429
PI1 H412 H H 0.000 -6.224 -1.482 3.044
PI1 H411 H H 0.000 -4.818 -2.473 2.866
PI1 N34 N NH1 0.000 -6.173 0.012 -1.131
PI1 H34 H H 0.000 -5.717 -0.795 -1.530
PI1 C29 C C 0.000 -7.463 0.270 -1.423
PI1 O30 O O 0.000 -8.011 1.240 -0.944
PI1 C28 C CH1 0.000 -8.225 -0.646 -2.347
PI1 H28 H H 0.000 -8.246 -1.667 -1.941
PI1 C31 C CH2 0.000 -7.592 -0.639 -3.754
PI1 H311 H H 0.000 -6.938 -1.500 -3.905
PI1 H312 H H 0.000 -7.032 0.280 -3.939
PI1 C32 C CH2 0.000 -8.784 -0.720 -4.730
PI1 H321 H H 0.000 -8.740 -1.622 -5.344
PI1 H322 H H 0.000 -8.834 0.157 -5.378
PI1 C33 C CH2 0.000 -10.037 -0.769 -3.829
PI1 H331 H H 0.000 -10.362 -1.795 -3.641
PI1 H332 H H 0.000 -10.866 -0.200 -4.256
PI1 N27 N NT 0.000 -9.607 -0.142 -2.552
PI1 C26 C CH2 0.000 -10.436 -0.730 -1.493
PI1 H261 H H 0.000 -10.099 -0.362 -0.521
PI1 H262 H H 0.000 -10.343 -1.818 -1.521
PI1 C24 C CH1 0.000 -11.898 -0.335 -1.710
PI1 H24 H H 0.000 -12.236 -0.706 -2.688
PI1 O25 O OH1 0.000 -12.017 1.089 -1.674
PI1 H25 H H 0.000 -11.720 1.414 -0.813
PI1 C14 C CH1 0.000 -12.762 -0.947 -0.606
PI1 H14 H H 0.000 -12.671 -2.042 -0.634
PI1 N13 N NH1 0.000 -12.315 -0.452 0.697
PI1 H13 H H 0.000 -12.588 0.471 1.005
PI1 C7 C C 0.000 -11.540 -1.219 1.489
PI1 O8 O O 0.000 -11.210 -2.327 1.122
PI1 C6 C CH1 0.000 -11.084 -0.703 2.829
PI1 H6 H H 0.000 -11.048 0.395 2.808
PI1 C9 C CH2 0.000 -9.694 -1.257 3.149
PI1 H91 H H 0.000 -8.987 -0.929 2.384
PI1 H92 H H 0.000 -9.732 -2.348 3.164
PI1 C10 C C 0.000 -9.251 -0.749 4.497
PI1 N12 N NH2 0.000 -8.048 -1.109 4.990
PI1 H122 H H 0.000 -7.440 -1.720 4.458
PI1 H121 H H 0.000 -7.745 -0.771 5.895
PI1 O11 O O 0.000 -9.974 -0.019 5.138
PI1 N5 N NH1 0.000 -12.045 -1.148 3.862
PI1 HN5 H H 0.000 -12.347 -2.109 3.934
PI1 C2 C C 0.000 -12.499 -0.182 4.710
PI1 C4 C CH2 0.000 -13.482 -0.559 5.787
PI1 H42A H H 0.000 -13.040 -0.367 6.767
PI1 H41 H H 0.000 -13.726 -1.620 5.702
PI1 O3 O O 0.000 -12.117 0.964 4.599
PI1 C15 C CH2 0.000 -14.226 -0.550 -0.823
PI1 H151 H H 0.000 -14.738 -1.331 -1.388
PI1 H152 H H 0.000 -14.273 0.389 -1.378
PI1 C16 C CR6 0.000 -14.893 -0.378 0.518
PI1 C19 C CR16 0.000 -15.218 0.887 0.971
PI1 H19 H H 0.000 -14.997 1.754 0.360
PI1 C20 C CR16 0.000 -15.823 1.048 2.203
PI1 H20 H H 0.000 -16.076 2.039 2.558
PI1 C21 C CR6 0.000 -16.105 -0.063 2.984
PI1 C18 C CR16 0.000 -15.784 -1.332 2.525
PI1 H18 H H 0.000 -16.007 -2.200 3.132
PI1 C17 C CR16 0.000 -15.178 -1.486 1.293
PI1 H17 H H 0.000 -14.926 -2.476 0.935
PI1 O22 O O2 0.000 -16.696 0.091 4.198
PI1 C23 C CH2 0.000 -15.895 -0.625 5.140
PI1 H231 H H 0.000 -15.480 -1.515 4.662
PI1 H232 H H 0.000 -16.514 -0.925 5.988
PI1 C1 C CH2 0.000 -14.757 0.272 5.629
PI1 H12 H H 0.000 -15.028 0.711 6.592
PI1 H11 H H 0.000 -14.585 1.069 4.903
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
PI1 O45 n/a C44 START
PI1 C44 O45 C43 .
PI1 N49 C44 H491 .
PI1 H492 N49 . .
PI1 H491 N49 . .
PI1 C43 C44 N42 .
PI1 H43 C43 . .
PI1 C46 C43 C47 .
PI1 H46 C46 . .
PI1 C48 C46 H481 .
PI1 H483 C48 . .
PI1 H482 C48 . .
PI1 H481 C48 . .
PI1 C47 C46 H471 .
PI1 H473 C47 . .
PI1 H472 C47 . .
PI1 H471 C47 . .
PI1 N42 C43 C36 .
PI1 H42 N42 . .
PI1 C36 N42 C35 .
PI1 O37 C36 . .
PI1 C35 C36 N34 .
PI1 H35 C35 . .
PI1 C38 C35 C39 .
PI1 H38 C38 . .
PI1 C40 C38 H401 .
PI1 H403 C40 . .
PI1 H402 C40 . .
PI1 H401 C40 . .
PI1 C39 C38 C41 .
PI1 H391 C39 . .
PI1 H392 C39 . .
PI1 C41 C39 H411 .
PI1 H413 C41 . .
PI1 H412 C41 . .
PI1 H411 C41 . .
PI1 N34 C35 C29 .
PI1 H34 N34 . .
PI1 C29 N34 C28 .
PI1 O30 C29 . .
PI1 C28 C29 C31 .
PI1 H28 C28 . .
PI1 C31 C28 C32 .
PI1 H311 C31 . .
PI1 H312 C31 . .
PI1 C32 C31 C33 .
PI1 H321 C32 . .
PI1 H322 C32 . .
PI1 C33 C32 N27 .
PI1 H331 C33 . .
PI1 H332 C33 . .
PI1 N27 C33 C26 .
PI1 C26 N27 C24 .
PI1 H261 C26 . .
PI1 H262 C26 . .
PI1 C24 C26 C14 .
PI1 H24 C24 . .
PI1 O25 C24 H25 .
PI1 H25 O25 . .
PI1 C14 C24 C15 .
PI1 H14 C14 . .
PI1 N13 C14 C7 .
PI1 H13 N13 . .
PI1 C7 N13 C6 .
PI1 O8 C7 . .
PI1 C6 C7 N5 .
PI1 H6 C6 . .
PI1 C9 C6 C10 .
PI1 H91 C9 . .
PI1 H92 C9 . .
PI1 C10 C9 O11 .
PI1 N12 C10 H121 .
PI1 H122 N12 . .
PI1 H121 N12 . .
PI1 O11 C10 . .
PI1 N5 C6 C2 .
PI1 HN5 N5 . .
PI1 C2 N5 O3 .
PI1 C4 C2 H41 .
PI1 H42A C4 . .
PI1 H41 C4 . .
PI1 O3 C2 . .
PI1 C15 C14 C16 .
PI1 H151 C15 . .
PI1 H152 C15 . .
PI1 C16 C15 C19 .
PI1 C19 C16 C20 .
PI1 H19 C19 . .
PI1 C20 C19 C21 .
PI1 H20 C20 . .
PI1 C21 C20 O22 .
PI1 C18 C21 C17 .
PI1 H18 C18 . .
PI1 C17 C18 H17 .
PI1 H17 C17 . .
PI1 O22 C21 C23 .
PI1 C23 O22 C1 .
PI1 H231 C23 . .
PI1 H232 C23 . .
PI1 C1 C23 H11 .
PI1 H12 C1 . .
PI1 H11 C1 . END
PI1 C1 C4 . ADD
PI1 C16 C17 . ADD
PI1 N27 C28 . 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
PI1 C1 C4 single 1.524 0.020
PI1 C1 C23 single 1.524 0.020
PI1 H11 C1 single 1.092 0.020
PI1 H12 C1 single 1.092 0.020
PI1 O3 C2 double 1.220 0.020
PI1 C4 C2 single 1.510 0.020
PI1 C2 N5 single 1.330 0.020
PI1 H41 C4 single 1.092 0.020
PI1 H42A C4 single 1.092 0.020
PI1 N5 C6 single 1.450 0.020
PI1 HN5 N5 single 1.010 0.020
PI1 C6 C7 single 1.500 0.020
PI1 C9 C6 single 1.524 0.020
PI1 H6 C6 single 1.099 0.020
PI1 O8 C7 double 1.220 0.020
PI1 C7 N13 single 1.330 0.020
PI1 C10 C9 single 1.510 0.020
PI1 H91 C9 single 1.092 0.020
PI1 H92 C9 single 1.092 0.020
PI1 O11 C10 double 1.220 0.020
PI1 N12 C10 single 1.332 0.020
PI1 H121 N12 single 1.010 0.020
PI1 H122 N12 single 1.010 0.020
PI1 N13 C14 single 1.450 0.020
PI1 H13 N13 single 1.010 0.020
PI1 C15 C14 single 1.524 0.020
PI1 C14 C24 single 1.524 0.020
PI1 H14 C14 single 1.099 0.020
PI1 C16 C15 single 1.511 0.020
PI1 H151 C15 single 1.092 0.020
PI1 H152 C15 single 1.092 0.020
PI1 C16 C17 single 1.390 0.020
PI1 C19 C16 double 1.390 0.020
PI1 C17 C18 double 1.390 0.020
PI1 H17 C17 single 1.083 0.020
PI1 C18 C21 single 1.390 0.020
PI1 H18 C18 single 1.083 0.020
PI1 C20 C19 single 1.390 0.020
PI1 H19 C19 single 1.083 0.020
PI1 C21 C20 double 1.390 0.020
PI1 H20 C20 single 1.083 0.020
PI1 O22 C21 single 1.370 0.020
PI1 C23 O22 single 1.426 0.020
PI1 H231 C23 single 1.092 0.020
PI1 H232 C23 single 1.092 0.020
PI1 O25 C24 single 1.432 0.020
PI1 C24 C26 single 1.524 0.020
PI1 H24 C24 single 1.099 0.020
PI1 H25 O25 single 0.967 0.020
PI1 C26 N27 single 1.469 0.020
PI1 H261 C26 single 1.092 0.020
PI1 H262 C26 single 1.092 0.020
PI1 N27 C28 single 1.469 0.020
PI1 N27 C33 single 1.469 0.020
PI1 C28 C29 single 1.500 0.020
PI1 C31 C28 single 1.524 0.020
PI1 H28 C28 single 1.099 0.020
PI1 O30 C29 double 1.220 0.020
PI1 C29 N34 single 1.330 0.020
PI1 C32 C31 single 1.524 0.020
PI1 H311 C31 single 1.092 0.020
PI1 H312 C31 single 1.092 0.020
PI1 C33 C32 single 1.524 0.020
PI1 H321 C32 single 1.092 0.020
PI1 H322 C32 single 1.092 0.020
PI1 H331 C33 single 1.092 0.020
PI1 H332 C33 single 1.092 0.020
PI1 N34 C35 single 1.450 0.020
PI1 H34 N34 single 1.010 0.020
PI1 C35 C36 single 1.500 0.020
PI1 C38 C35 single 1.524 0.020
PI1 H35 C35 single 1.099 0.020
PI1 O37 C36 double 1.220 0.020
PI1 C36 N42 single 1.330 0.020
PI1 C39 C38 single 1.524 0.020
PI1 C40 C38 single 1.524 0.020
PI1 H38 C38 single 1.099 0.020
PI1 C41 C39 single 1.513 0.020
PI1 H391 C39 single 1.092 0.020
PI1 H392 C39 single 1.092 0.020
PI1 H401 C40 single 1.059 0.020
PI1 H402 C40 single 1.059 0.020
PI1 H403 C40 single 1.059 0.020
PI1 H411 C41 single 1.059 0.020
PI1 H412 C41 single 1.059 0.020
PI1 H413 C41 single 1.059 0.020
PI1 N42 C43 single 1.450 0.020
PI1 H42 N42 single 1.010 0.020
PI1 C43 C44 single 1.500 0.020
PI1 C46 C43 single 1.524 0.020
PI1 H43 C43 single 1.099 0.020
PI1 C44 O45 double 1.220 0.020
PI1 N49 C44 single 1.332 0.020
PI1 C47 C46 single 1.524 0.020
PI1 C48 C46 single 1.524 0.020
PI1 H46 C46 single 1.099 0.020
PI1 H471 C47 single 1.059 0.020
PI1 H472 C47 single 1.059 0.020
PI1 H473 C47 single 1.059 0.020
PI1 H481 C48 single 1.059 0.020
PI1 H482 C48 single 1.059 0.020
PI1 H483 C48 single 1.059 0.020
PI1 H491 N49 single 1.010 0.020
PI1 H492 N49 single 1.010 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
PI1 O45 C44 N49 123.000 3.000
PI1 O45 C44 C43 120.500 3.000
PI1 N49 C44 C43 120.000 3.000
PI1 C44 N49 H492 120.000 3.000
PI1 C44 N49 H491 120.000 3.000
PI1 H492 N49 H491 120.000 3.000
PI1 C44 C43 H43 108.810 3.000
PI1 C44 C43 C46 109.470 3.000
PI1 C44 C43 N42 111.600 3.000
PI1 H43 C43 C46 108.340 3.000
PI1 H43 C43 N42 108.550 3.000
PI1 C46 C43 N42 110.000 3.000
PI1 C43 C46 H46 108.340 3.000
PI1 C43 C46 C48 111.000 3.000
PI1 C43 C46 C47 111.000 3.000
PI1 H46 C46 C48 108.340 3.000
PI1 H46 C46 C47 108.340 3.000
PI1 C48 C46 C47 111.000 3.000
PI1 C46 C48 H483 109.470 3.000
PI1 C46 C48 H482 109.470 3.000
PI1 C46 C48 H481 109.470 3.000
PI1 H483 C48 H482 109.470 3.000
PI1 H483 C48 H481 109.470 3.000
PI1 H482 C48 H481 109.470 3.000
PI1 C46 C47 H473 109.470 3.000
PI1 C46 C47 H472 109.470 3.000
PI1 C46 C47 H471 109.470 3.000
PI1 H473 C47 H472 109.470 3.000
PI1 H473 C47 H471 109.470 3.000
PI1 H472 C47 H471 109.470 3.000
PI1 C43 N42 H42 118.500 3.000
PI1 C43 N42 C36 121.500 3.000
PI1 H42 N42 C36 120.000 3.000
PI1 N42 C36 O37 123.000 3.000
PI1 N42 C36 C35 116.500 3.000
PI1 O37 C36 C35 120.500 3.000
PI1 C36 C35 H35 108.810 3.000
PI1 C36 C35 C38 109.470 3.000
PI1 C36 C35 N34 111.600 3.000
PI1 H35 C35 C38 108.340 3.000
PI1 H35 C35 N34 108.550 3.000
PI1 C38 C35 N34 110.000 3.000
PI1 C35 C38 H38 108.340 3.000
PI1 C35 C38 C40 111.000 3.000
PI1 C35 C38 C39 111.000 3.000
PI1 H38 C38 C40 108.340 3.000
PI1 H38 C38 C39 108.340 3.000
PI1 C40 C38 C39 111.000 3.000
PI1 C38 C40 H403 109.470 3.000
PI1 C38 C40 H402 109.470 3.000
PI1 C38 C40 H401 109.470 3.000
PI1 H403 C40 H402 109.470 3.000
PI1 H403 C40 H401 109.470 3.000
PI1 H402 C40 H401 109.470 3.000
PI1 C38 C39 H391 109.470 3.000
PI1 C38 C39 H392 109.470 3.000
PI1 C38 C39 C41 111.000 3.000
PI1 H391 C39 H392 107.900 3.000
PI1 H391 C39 C41 109.470 3.000
PI1 H392 C39 C41 109.470 3.000
PI1 C39 C41 H413 109.470 3.000
PI1 C39 C41 H412 109.470 3.000
PI1 C39 C41 H411 109.470 3.000
PI1 H413 C41 H412 109.470 3.000
PI1 H413 C41 H411 109.470 3.000
PI1 H412 C41 H411 109.470 3.000
PI1 C35 N34 H34 118.500 3.000
PI1 C35 N34 C29 121.500 3.000
PI1 H34 N34 C29 120.000 3.000
PI1 N34 C29 O30 123.000 3.000
PI1 N34 C29 C28 116.500 3.000
PI1 O30 C29 C28 120.500 3.000
PI1 C29 C28 H28 108.810 3.000
PI1 C29 C28 C31 109.470 3.000
PI1 C29 C28 N27 109.500 3.000
PI1 H28 C28 C31 108.340 3.000
PI1 H28 C28 N27 109.500 3.000
PI1 C31 C28 N27 109.500 3.000
PI1 C28 C31 H311 109.470 3.000
PI1 C28 C31 H312 109.470 3.000
PI1 C28 C31 C32 111.000 3.000
PI1 H311 C31 H312 107.900 3.000
PI1 H311 C31 C32 109.470 3.000
PI1 H312 C31 C32 109.470 3.000
PI1 C31 C32 H321 109.470 3.000
PI1 C31 C32 H322 109.470 3.000
PI1 C31 C32 C33 111.000 3.000
PI1 H321 C32 H322 107.900 3.000
PI1 H321 C32 C33 109.470 3.000
PI1 H322 C32 C33 109.470 3.000
PI1 C32 C33 H331 109.470 3.000
PI1 C32 C33 H332 109.470 3.000
PI1 C32 C33 N27 109.470 3.000
PI1 H331 C33 H332 107.900 3.000
PI1 H331 C33 N27 109.470 3.000
PI1 H332 C33 N27 109.470 3.000
PI1 C33 N27 C26 109.470 3.000
PI1 C33 N27 C28 109.470 3.000
PI1 C26 N27 C28 109.470 3.000
PI1 N27 C26 H261 109.470 3.000
PI1 N27 C26 H262 109.470 3.000
PI1 N27 C26 C24 109.500 3.000
PI1 H261 C26 H262 107.900 3.000
PI1 H261 C26 C24 109.470 3.000
PI1 H262 C26 C24 109.470 3.000
PI1 C26 C24 H24 108.340 3.000
PI1 C26 C24 O25 109.470 3.000
PI1 C26 C24 C14 111.000 3.000
PI1 H24 C24 O25 109.470 3.000
PI1 H24 C24 C14 108.340 3.000
PI1 O25 C24 C14 109.470 3.000
PI1 C24 O25 H25 109.470 3.000
PI1 C24 C14 H14 108.340 3.000
PI1 C24 C14 N13 110.000 3.000
PI1 C24 C14 C15 111.000 3.000
PI1 H14 C14 N13 108.550 3.000
PI1 H14 C14 C15 108.340 3.000
PI1 N13 C14 C15 110.000 3.000
PI1 C14 N13 H13 118.500 3.000
PI1 C14 N13 C7 121.500 3.000
PI1 H13 N13 C7 120.000 3.000
PI1 N13 C7 O8 123.000 3.000
PI1 N13 C7 C6 116.500 3.000
PI1 O8 C7 C6 120.500 3.000
PI1 C7 C6 H6 108.810 3.000
PI1 C7 C6 C9 109.470 3.000
PI1 C7 C6 N5 111.600 3.000
PI1 H6 C6 C9 108.340 3.000
PI1 H6 C6 N5 108.550 3.000
PI1 C9 C6 N5 110.000 3.000
PI1 C6 C9 H91 109.470 3.000
PI1 C6 C9 H92 109.470 3.000
PI1 C6 C9 C10 109.470 3.000
PI1 H91 C9 H92 107.900 3.000
PI1 H91 C9 C10 109.470 3.000
PI1 H92 C9 C10 109.470 3.000
PI1 C9 C10 N12 116.500 3.000
PI1 C9 C10 O11 120.500 3.000
PI1 N12 C10 O11 123.000 3.000
PI1 C10 N12 H122 120.000 3.000
PI1 C10 N12 H121 120.000 3.000
PI1 H122 N12 H121 120.000 3.000
PI1 C6 N5 HN5 118.500 3.000
PI1 C6 N5 C2 121.500 3.000
PI1 HN5 N5 C2 120.000 3.000
PI1 N5 C2 C4 116.500 3.000
PI1 N5 C2 O3 123.000 3.000
PI1 C4 C2 O3 120.500 3.000
PI1 C2 C4 H42A 109.470 3.000
PI1 C2 C4 H41 109.470 3.000
PI1 C2 C4 C1 109.470 3.000
PI1 H42A C4 H41 107.900 3.000
PI1 H42A C4 C1 109.470 3.000
PI1 H41 C4 C1 109.470 3.000
PI1 C14 C15 H151 109.470 3.000
PI1 C14 C15 H152 109.470 3.000
PI1 C14 C15 C16 109.470 3.000
PI1 H151 C15 H152 107.900 3.000
PI1 H151 C15 C16 109.470 3.000
PI1 H152 C15 C16 109.470 3.000
PI1 C15 C16 C19 120.000 3.000
PI1 C15 C16 C17 120.000 3.000
PI1 C19 C16 C17 120.000 3.000
PI1 C16 C19 H19 120.000 3.000
PI1 C16 C19 C20 120.000 3.000
PI1 H19 C19 C20 120.000 3.000
PI1 C19 C20 H20 120.000 3.000
PI1 C19 C20 C21 120.000 3.000
PI1 H20 C20 C21 120.000 3.000
PI1 C20 C21 C18 120.000 3.000
PI1 C20 C21 O22 120.000 3.000
PI1 C18 C21 O22 120.000 3.000
PI1 C21 C18 H18 120.000 3.000
PI1 C21 C18 C17 120.000 3.000
PI1 H18 C18 C17 120.000 3.000
PI1 C18 C17 H17 120.000 3.000
PI1 C18 C17 C16 120.000 3.000
PI1 H17 C17 C16 120.000 3.000
PI1 C21 O22 C23 120.000 3.000
PI1 O22 C23 H231 109.470 3.000
PI1 O22 C23 H232 109.470 3.000
PI1 O22 C23 C1 109.470 3.000
PI1 H231 C23 H232 107.900 3.000
PI1 H231 C23 C1 109.470 3.000
PI1 H232 C23 C1 109.470 3.000
PI1 C23 C1 H12 109.470 3.000
PI1 C23 C1 H11 109.470 3.000
PI1 C23 C1 C4 111.000 3.000
PI1 H12 C1 H11 107.900 3.000
PI1 H12 C1 C4 109.470 3.000
PI1 H11 C1 C4 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
PI1 CONST_1 O45 C44 N49 H491 0.000 0.000 0
PI1 var_1 O45 C44 C43 N42 149.998 20.000 3
PI1 var_2 C44 C43 C46 C47 60.056 20.000 3
PI1 var_3 C43 C46 C48 H481 -60.021 20.000 3
PI1 var_4 C43 C46 C47 H471 179.968 20.000 3
PI1 var_5 C44 C43 N42 C36 -90.029 20.000 3
PI1 CONST_2 C43 N42 C36 C35 180.000 0.000 0
PI1 var_6 N42 C36 C35 N34 179.960 20.000 3
PI1 var_7 C36 C35 C38 C39 -59.983 20.000 3
PI1 var_8 C35 C38 C40 H401 59.946 20.000 3
PI1 var_9 C35 C38 C39 C41 179.992 20.000 3
PI1 var_10 C38 C39 C41 H411 179.937 20.000 3
PI1 var_11 C36 C35 N34 C29 -150.019 20.000 3
PI1 CONST_3 C35 N34 C29 C28 180.000 0.000 0
PI1 var_12 N34 C29 C28 C31 -62.993 20.000 3
PI1 var_13 C29 C28 C31 C32 -150.000 20.000 3
PI1 var_14 C28 C31 C32 C33 0.000 20.000 3
PI1 var_15 C31 C32 C33 N27 30.000 20.000 3
PI1 var_16 C32 C33 N27 C26 -150.000 20.000 1
PI1 var_17 C33 N27 C28 C29 150.000 20.000 1
PI1 var_18 C33 N27 C26 C24 -64.738 20.000 1
PI1 var_19 N27 C26 C24 C14 -179.966 20.000 3
PI1 var_20 C26 C24 O25 H25 -60.052 20.000 1
PI1 var_21 C26 C24 C14 C15 179.917 20.000 3
PI1 var_22 C24 C14 N13 C7 -101.206 20.000 3
PI1 CONST_4 C14 N13 C7 C6 180.000 0.000 0
PI1 var_23 N13 C7 C6 N5 93.305 20.000 3
PI1 var_24 C7 C6 C9 C10 -179.376 20.000 3
PI1 var_25 C6 C9 C10 O11 0.106 20.000 3
PI1 CONST_5 C9 C10 N12 H121 180.000 0.000 0
PI1 var_26 C7 C6 N5 C2 -130.649 20.000 3
PI1 CONST_6 C6 N5 C2 O3 0.000 0.000 0
PI1 var_27 N5 C2 C4 C1 -121.969 20.000 3
PI1 var_28 C24 C14 C15 C16 -145.818 20.000 3
PI1 var_29 C14 C15 C16 C19 107.908 20.000 2
PI1 CONST_7 C15 C16 C17 C18 180.000 0.000 0
PI1 CONST_8 C15 C16 C19 C20 180.000 0.000 0
PI1 CONST_9 C16 C19 C20 C21 0.000 0.000 0
PI1 CONST_10 C19 C20 C21 O22 180.000 0.000 0
PI1 CONST_11 C20 C21 C18 C17 0.000 0.000 0
PI1 CONST_12 C21 C18 C17 C16 0.000 0.000 0
PI1 var_30 C20 C21 O22 C23 -128.332 20.000 1
PI1 var_31 C21 O22 C23 C1 85.665 20.000 1
PI1 var_32 O22 C23 C1 C4 -141.546 20.000 3
PI1 var_33 C23 C1 C4 C2 109.211 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
PI1 chir_01 C6 N5 C7 C9 positiv
PI1 chir_02 C14 N13 C15 C24 negativ
PI1 chir_03 C24 C14 O25 C26 negativ
PI1 chir_04 N27 C26 C28 C33 negativ
PI1 chir_05 C28 N27 C29 C31 positiv
PI1 chir_06 C35 N34 C36 C38 positiv
PI1 chir_07 C38 C35 C39 C40 positiv
PI1 chir_08 C43 N42 C44 C46 positiv
PI1 chir_09 C46 C43 C47 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
PI1 plan-1 C2 0.020
PI1 plan-1 O3 0.020
PI1 plan-1 C4 0.020
PI1 plan-1 N5 0.020
PI1 plan-1 HN5 0.020
PI1 plan-2 N5 0.020
PI1 plan-2 C2 0.020
PI1 plan-2 C6 0.020
PI1 plan-2 HN5 0.020
PI1 plan-3 C7 0.020
PI1 plan-3 C6 0.020
PI1 plan-3 O8 0.020
PI1 plan-3 N13 0.020
PI1 plan-3 H13 0.020
PI1 plan-4 C10 0.020
PI1 plan-4 C9 0.020
PI1 plan-4 O11 0.020
PI1 plan-4 N12 0.020
PI1 plan-4 H122 0.020
PI1 plan-4 H121 0.020
PI1 plan-5 N12 0.020
PI1 plan-5 C10 0.020
PI1 plan-5 H121 0.020
PI1 plan-5 H122 0.020
PI1 plan-6 N13 0.020
PI1 plan-6 C7 0.020
PI1 plan-6 C14 0.020
PI1 plan-6 H13 0.020
PI1 plan-7 C16 0.020
PI1 plan-7 C15 0.020
PI1 plan-7 C17 0.020
PI1 plan-7 C19 0.020
PI1 plan-7 C18 0.020
PI1 plan-7 C20 0.020
PI1 plan-7 C21 0.020
PI1 plan-7 H17 0.020
PI1 plan-7 H18 0.020
PI1 plan-7 H19 0.020
PI1 plan-7 H20 0.020
PI1 plan-7 O22 0.020
PI1 plan-8 C29 0.020
PI1 plan-8 C28 0.020
PI1 plan-8 O30 0.020
PI1 plan-8 N34 0.020
PI1 plan-8 H34 0.020
PI1 plan-9 N34 0.020
PI1 plan-9 C29 0.020
PI1 plan-9 C35 0.020
PI1 plan-9 H34 0.020
PI1 plan-10 C36 0.020
PI1 plan-10 C35 0.020
PI1 plan-10 O37 0.020
PI1 plan-10 N42 0.020
PI1 plan-10 H42 0.020
PI1 plan-11 N42 0.020
PI1 plan-11 C36 0.020
PI1 plan-11 C43 0.020
PI1 plan-11 H42 0.020
PI1 plan-12 C44 0.020
PI1 plan-12 C43 0.020
PI1 plan-12 O45 0.020
PI1 plan-12 N49 0.020
PI1 plan-12 H492 0.020
PI1 plan-12 H491 0.020
PI1 plan-13 N49 0.020
PI1 plan-13 C44 0.020
PI1 plan-13 H491 0.020
PI1 plan-13 H492 0.020
# ------------------------------------------------------
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