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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
23Z 23Z '(2R)-1-{5-acetyl-3-[3-{[2-oxo-2-(1H-' non-polymer 85 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_23Z
#
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
23Z F41 F F 0.000 0.000 0.000 0.000
23Z C38 C CT 0.000 -0.463 -1.108 -0.717
23Z F39 F F 0.000 0.094 -2.275 -0.182
23Z F40 F F 0.000 -0.089 -0.985 -2.060
23Z C26 C CR6 0.000 -1.965 -1.179 -0.619
23Z C25 C CR16 0.000 -2.568 -2.290 -0.061
23Z H25 H H 0.000 -1.960 -3.108 0.304
23Z C24 C CR16 0.000 -3.944 -2.360 0.033
23Z H24 H H 0.000 -4.413 -3.232 0.471
23Z C27 C CR6 0.000 -2.742 -0.125 -1.088
23Z S29 S S2 0.000 -1.968 1.291 -1.799
23Z C30 C CH2 0.000 -3.376 2.345 -2.241
23Z H30 H H 0.000 -3.948 2.584 -1.342
23Z H30A H H 0.000 -4.018 1.816 -2.949
23Z C31 C C 0.000 -2.873 3.618 -2.872
23Z N33 N NR5 0.000 -3.746 4.558 -3.284
23Z C37 C CR15 0.000 -5.111 4.477 -3.192
23Z H37 H H 0.000 -5.673 3.648 -2.780
23Z C36 C CR15 0.000 -5.634 5.607 -3.705
23Z H36 H H 0.000 -6.687 5.852 -3.774
23Z C35 C CR15 0.000 -4.559 6.415 -4.137
23Z H35 H H 0.000 -4.639 7.391 -4.600
23Z C34 C CR15 0.000 -3.419 5.754 -3.869
23Z H34 H H 0.000 -2.416 6.105 -4.079
23Z O32 O O 0.000 -1.685 3.796 -3.008
23Z C28 C CR16 0.000 -4.125 -0.191 -1.002
23Z H28 H H 0.000 -4.732 0.625 -1.374
23Z C23 C CR6 0.000 -4.730 -1.308 -0.436
23Z C9 C CR5 0.000 -6.209 -1.383 -0.335
23Z C7 C CR5 0.000 -6.989 -2.540 -0.468
23Z C8 C CH2 0.000 -6.523 -3.946 -0.740
23Z H8 H H 0.000 -5.717 -4.219 -0.056
23Z H8A H H 0.000 -6.173 -4.039 -1.770
23Z N3 N N 0.000 -7.675 -4.841 -0.529
23Z C1 C C 0.000 -7.535 -5.997 0.152
23Z C43 C CH3 0.000 -6.169 -6.442 0.609
23Z H43B H H 0.000 -5.591 -5.595 0.874
23Z H43A H H 0.000 -6.267 -7.078 1.451
23Z H43 H H 0.000 -5.686 -6.967 -0.174
23Z O2 O O 0.000 -8.509 -6.676 0.400
23Z N10 N NRD5 0.000 -7.024 -0.373 -0.104
23Z N11 N NR5 0.000 -8.337 -0.866 -0.085
23Z C6 C CR5 0.000 -8.289 -2.193 -0.307
23Z C5 C CH2 0.000 -9.445 -3.159 -0.372
23Z H5 H H 0.000 -10.268 -2.713 -0.934
23Z H5A H H 0.000 -9.784 -3.397 0.639
23Z C4 C CH2 0.000 -8.980 -4.441 -1.073
23Z H4A H H 0.000 -8.888 -4.259 -2.146
23Z H4 H H 0.000 -9.708 -5.237 -0.901
23Z C12 C CH2 0.000 -9.551 -0.075 0.136
23Z H12 H H 0.000 -10.386 -0.532 -0.399
23Z H12A H H 0.000 -9.395 0.941 -0.233
23Z C13 C CH1 0.000 -9.865 -0.032 1.634
23Z H13 H H 0.000 -8.989 0.345 2.181
23Z O14 O OH1 0.000 -10.183 -1.349 2.090
23Z HO14 H H 0.000 -10.953 -1.679 1.608
23Z C15 C CH2 0.000 -11.058 0.895 1.877
23Z H15 H H 0.000 -11.919 0.536 1.311
23Z H15A H H 0.000 -10.805 1.906 1.552
23Z N16 N NT 0.000 -11.382 0.907 3.310
23Z C21 C CH2 0.000 -10.192 1.200 4.118
23Z H21 H H 0.000 -9.858 2.220 3.914
23Z H21A H H 0.000 -9.396 0.499 3.860
23Z C20 C CH2 0.000 -10.535 1.062 5.603
23Z H20 H H 0.000 -9.654 1.294 6.204
23Z H20A H H 0.000 -10.855 0.038 5.809
23Z C19 C CH1 0.000 -11.666 2.033 5.954
23Z H19 H H 0.000 -11.330 3.065 5.785
23Z C22 C CT 0.000 -12.054 1.855 7.424
23Z C45 C CH3 0.000 -13.189 2.820 7.771
23Z H45B H H 0.000 -13.459 2.699 8.788
23Z H45A H H 0.000 -12.869 3.817 7.608
23Z H45 H H 0.000 -14.028 2.615 7.157
23Z C44 C CH3 0.000 -10.843 2.152 8.310
23Z H44B H H 0.000 -11.110 2.029 9.327
23Z H44A H H 0.000 -10.056 1.484 8.069
23Z H44 H H 0.000 -10.521 3.148 8.148
23Z O42 O OH1 0.000 -12.488 0.512 7.643
23Z HO42 H H 0.000 -11.770 -0.098 7.423
23Z C18 C CH2 0.000 -12.877 1.736 5.065
23Z H18 H H 0.000 -13.672 2.452 5.282
23Z H18A H H 0.000 -13.236 0.724 5.264
23Z C17 C CH2 0.000 -12.466 1.855 3.596
23Z H17A H H 0.000 -12.124 2.873 3.396
23Z H17 H H 0.000 -13.325 1.631 2.960
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
23Z F41 n/a C38 START
23Z C38 F41 C26 .
23Z F39 C38 . .
23Z F40 C38 . .
23Z C26 C38 C27 .
23Z C25 C26 C24 .
23Z H25 C25 . .
23Z C24 C25 H24 .
23Z H24 C24 . .
23Z C27 C26 C28 .
23Z S29 C27 C30 .
23Z C30 S29 C31 .
23Z H30 C30 . .
23Z H30A C30 . .
23Z C31 C30 O32 .
23Z N33 C31 C37 .
23Z C37 N33 C36 .
23Z H37 C37 . .
23Z C36 C37 C35 .
23Z H36 C36 . .
23Z C35 C36 C34 .
23Z H35 C35 . .
23Z C34 C35 H34 .
23Z H34 C34 . .
23Z O32 C31 . .
23Z C28 C27 C23 .
23Z H28 C28 . .
23Z C23 C28 C9 .
23Z C9 C23 N10 .
23Z C7 C9 C8 .
23Z C8 C7 N3 .
23Z H8 C8 . .
23Z H8A C8 . .
23Z N3 C8 C1 .
23Z C1 N3 O2 .
23Z C43 C1 H43 .
23Z H43B C43 . .
23Z H43A C43 . .
23Z H43 C43 . .
23Z O2 C1 . .
23Z N10 C9 N11 .
23Z N11 N10 C12 .
23Z C6 N11 C5 .
23Z C5 C6 C4 .
23Z H5 C5 . .
23Z H5A C5 . .
23Z C4 C5 H4 .
23Z H4A C4 . .
23Z H4 C4 . .
23Z C12 N11 C13 .
23Z H12 C12 . .
23Z H12A C12 . .
23Z C13 C12 C15 .
23Z H13 C13 . .
23Z O14 C13 HO14 .
23Z HO14 O14 . .
23Z C15 C13 N16 .
23Z H15 C15 . .
23Z H15A C15 . .
23Z N16 C15 C21 .
23Z C21 N16 C20 .
23Z H21 C21 . .
23Z H21A C21 . .
23Z C20 C21 C19 .
23Z H20 C20 . .
23Z H20A C20 . .
23Z C19 C20 C18 .
23Z H19 C19 . .
23Z C22 C19 O42 .
23Z C45 C22 H45 .
23Z H45B C45 . .
23Z H45A C45 . .
23Z H45 C45 . .
23Z C44 C22 H44 .
23Z H44B C44 . .
23Z H44A C44 . .
23Z H44 C44 . .
23Z O42 C22 HO42 .
23Z HO42 O42 . .
23Z C18 C19 C17 .
23Z H18 C18 . .
23Z H18A C18 . .
23Z C17 C18 H17 .
23Z H17A C17 . .
23Z H17 C17 . END
23Z N3 C4 . ADD
23Z C6 C7 . ADD
23Z N16 C17 . ADD
23Z C23 C24 . ADD
23Z N33 C34 . 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
23Z O2 C1 double 1.220 0.020
23Z C1 N3 single 1.330 0.020
23Z C43 C1 single 1.500 0.020
23Z N3 C4 single 1.455 0.020
23Z N3 C8 single 1.455 0.020
23Z C4 C5 single 1.524 0.020
23Z C5 C6 single 1.510 0.020
23Z C6 C7 double 1.490 0.020
23Z C6 N11 single 1.337 0.020
23Z C8 C7 single 1.510 0.020
23Z C7 C9 single 1.490 0.020
23Z N10 C9 double 1.350 0.020
23Z C9 C23 single 1.490 0.020
23Z N11 N10 single 1.402 0.020
23Z C12 N11 single 1.462 0.020
23Z C13 C12 single 1.524 0.020
23Z O14 C13 single 1.432 0.020
23Z C15 C13 single 1.524 0.020
23Z N16 C15 single 1.469 0.020
23Z N16 C17 single 1.469 0.020
23Z C21 N16 single 1.469 0.020
23Z C17 C18 single 1.524 0.020
23Z C18 C19 single 1.524 0.020
23Z C19 C20 single 1.524 0.020
23Z C22 C19 single 1.524 0.020
23Z C20 C21 single 1.524 0.020
23Z O42 C22 single 1.432 0.020
23Z C44 C22 single 1.524 0.020
23Z C45 C22 single 1.524 0.020
23Z C23 C24 double 1.390 0.020
23Z C23 C28 single 1.390 0.020
23Z C24 C25 single 1.390 0.020
23Z C25 C26 double 1.390 0.020
23Z C27 C26 single 1.487 0.020
23Z C26 C38 single 1.500 0.020
23Z C28 C27 double 1.390 0.020
23Z S29 C27 single 1.695 0.020
23Z C30 S29 single 1.762 0.020
23Z C31 C30 single 1.510 0.020
23Z O32 C31 double 1.220 0.020
23Z N33 C31 single 1.365 0.020
23Z N33 C34 single 1.337 0.020
23Z C37 N33 single 1.337 0.020
23Z C34 C35 double 1.380 0.020
23Z C35 C36 single 1.380 0.020
23Z C36 C37 double 1.380 0.020
23Z F39 C38 single 1.320 0.020
23Z F40 C38 single 1.320 0.020
23Z C38 F41 single 1.320 0.020
23Z H4 C4 single 1.092 0.020
23Z H4A C4 single 1.092 0.020
23Z H5 C5 single 1.092 0.020
23Z H5A C5 single 1.092 0.020
23Z H8 C8 single 1.092 0.020
23Z H8A C8 single 1.092 0.020
23Z H12 C12 single 1.092 0.020
23Z H12A C12 single 1.092 0.020
23Z H13 C13 single 1.099 0.020
23Z HO14 O14 single 0.967 0.020
23Z H15 C15 single 1.092 0.020
23Z H15A C15 single 1.092 0.020
23Z H17 C17 single 1.092 0.020
23Z H17A C17 single 1.092 0.020
23Z H18 C18 single 1.092 0.020
23Z H18A C18 single 1.092 0.020
23Z H19 C19 single 1.099 0.020
23Z H20 C20 single 1.092 0.020
23Z H20A C20 single 1.092 0.020
23Z H21 C21 single 1.092 0.020
23Z H21A C21 single 1.092 0.020
23Z H24 C24 single 1.083 0.020
23Z H25 C25 single 1.083 0.020
23Z H28 C28 single 1.083 0.020
23Z H30 C30 single 1.092 0.020
23Z H30A C30 single 1.092 0.020
23Z H34 C34 single 1.083 0.020
23Z H35 C35 single 1.083 0.020
23Z H36 C36 single 1.083 0.020
23Z H37 C37 single 1.083 0.020
23Z HO42 O42 single 0.967 0.020
23Z H43 C43 single 1.059 0.020
23Z H43A C43 single 1.059 0.020
23Z H43B C43 single 1.059 0.020
23Z H44 C44 single 1.059 0.020
23Z H44A C44 single 1.059 0.020
23Z H44B C44 single 1.059 0.020
23Z H45 C45 single 1.059 0.020
23Z H45A C45 single 1.059 0.020
23Z H45B C45 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
23Z F41 C38 F39 109.470 3.000
23Z F41 C38 F40 109.470 3.000
23Z F41 C38 C26 109.470 3.000
23Z F39 C38 F40 109.470 3.000
23Z F39 C38 C26 109.470 3.000
23Z F40 C38 C26 109.470 3.000
23Z C38 C26 C25 120.000 3.000
23Z C38 C26 C27 120.000 3.000
23Z C25 C26 C27 120.000 3.000
23Z C26 C25 H25 120.000 3.000
23Z C26 C25 C24 120.000 3.000
23Z H25 C25 C24 120.000 3.000
23Z C25 C24 H24 120.000 3.000
23Z C25 C24 C23 120.000 3.000
23Z H24 C24 C23 120.000 3.000
23Z C26 C27 S29 120.000 3.000
23Z C26 C27 C28 120.000 3.000
23Z S29 C27 C28 120.000 3.000
23Z C27 S29 C30 102.980 3.000
23Z S29 C30 H30 109.500 3.000
23Z S29 C30 H30A 109.500 3.000
23Z S29 C30 C31 109.500 3.000
23Z H30 C30 H30A 107.900 3.000
23Z H30 C30 C31 109.470 3.000
23Z H30A C30 C31 109.470 3.000
23Z C30 C31 N33 120.000 3.000
23Z C30 C31 O32 120.500 3.000
23Z N33 C31 O32 120.000 3.000
23Z C31 N33 C37 108.000 3.000
23Z C31 N33 C34 108.000 3.000
23Z C37 N33 C34 108.000 3.000
23Z N33 C37 H37 126.000 3.000
23Z N33 C37 C36 108.000 3.000
23Z H37 C37 C36 126.000 3.000
23Z C37 C36 H36 126.000 3.000
23Z C37 C36 C35 108.000 3.000
23Z H36 C36 C35 126.000 3.000
23Z C36 C35 H35 126.000 3.000
23Z C36 C35 C34 108.000 3.000
23Z H35 C35 C34 126.000 3.000
23Z C35 C34 H34 126.000 3.000
23Z C35 C34 N33 108.000 3.000
23Z H34 C34 N33 126.000 3.000
23Z C27 C28 H28 120.000 3.000
23Z C27 C28 C23 120.000 3.000
23Z H28 C28 C23 120.000 3.000
23Z C28 C23 C9 120.000 3.000
23Z C28 C23 C24 120.000 3.000
23Z C9 C23 C24 120.000 3.000
23Z C23 C9 C7 126.000 3.000
23Z C23 C9 N10 126.000 3.000
23Z C7 C9 N10 108.000 3.000
23Z C9 C7 C8 126.000 3.000
23Z C9 C7 C6 108.000 3.000
23Z C8 C7 C6 126.000 3.000
23Z C7 C8 H8 109.470 3.000
23Z C7 C8 H8A 109.470 3.000
23Z C7 C8 N3 109.500 3.000
23Z H8 C8 H8A 107.900 3.000
23Z H8 C8 N3 109.470 3.000
23Z H8A C8 N3 109.470 3.000
23Z C8 N3 C1 127.000 3.000
23Z C8 N3 C4 120.000 3.000
23Z C1 N3 C4 127.000 3.000
23Z N3 C1 C43 116.500 3.000
23Z N3 C1 O2 123.000 3.000
23Z C43 C1 O2 123.000 3.000
23Z C1 C43 H43B 109.470 3.000
23Z C1 C43 H43A 109.470 3.000
23Z C1 C43 H43 109.470 3.000
23Z H43B C43 H43A 109.470 3.000
23Z H43B C43 H43 109.470 3.000
23Z H43A C43 H43 109.470 3.000
23Z C9 N10 N11 108.000 3.000
23Z N10 N11 C6 108.000 3.000
23Z N10 N11 C12 108.000 3.000
23Z C6 N11 C12 126.000 3.000
23Z N11 C6 C5 126.000 3.000
23Z N11 C6 C7 108.000 3.000
23Z C5 C6 C7 126.000 3.000
23Z C6 C5 H5 109.470 3.000
23Z C6 C5 H5A 109.470 3.000
23Z C6 C5 C4 109.470 3.000
23Z H5 C5 H5A 107.900 3.000
23Z H5 C5 C4 109.470 3.000
23Z H5A C5 C4 109.470 3.000
23Z C5 C4 H4A 109.470 3.000
23Z C5 C4 H4 109.470 3.000
23Z C5 C4 N3 105.000 3.000
23Z H4A C4 H4 107.900 3.000
23Z H4A C4 N3 109.470 3.000
23Z H4 C4 N3 109.470 3.000
23Z N11 C12 H12 109.500 3.000
23Z N11 C12 H12A 109.500 3.000
23Z N11 C12 C13 109.500 3.000
23Z H12 C12 H12A 107.900 3.000
23Z H12 C12 C13 109.470 3.000
23Z H12A C12 C13 109.470 3.000
23Z C12 C13 H13 108.340 3.000
23Z C12 C13 O14 109.470 3.000
23Z C12 C13 C15 109.470 3.000
23Z H13 C13 O14 109.470 3.000
23Z H13 C13 C15 108.340 3.000
23Z O14 C13 C15 109.470 3.000
23Z C13 O14 HO14 109.470 3.000
23Z C13 C15 H15 109.470 3.000
23Z C13 C15 H15A 109.470 3.000
23Z C13 C15 N16 109.500 3.000
23Z H15 C15 H15A 107.900 3.000
23Z H15 C15 N16 109.470 3.000
23Z H15A C15 N16 109.470 3.000
23Z C15 N16 C21 109.470 3.000
23Z C15 N16 C17 109.470 3.000
23Z C21 N16 C17 109.470 3.000
23Z N16 C21 H21 109.470 3.000
23Z N16 C21 H21A 109.470 3.000
23Z N16 C21 C20 109.470 3.000
23Z H21 C21 H21A 107.900 3.000
23Z H21 C21 C20 109.470 3.000
23Z H21A C21 C20 109.470 3.000
23Z C21 C20 H20 109.470 3.000
23Z C21 C20 H20A 109.470 3.000
23Z C21 C20 C19 111.000 3.000
23Z H20 C20 H20A 107.900 3.000
23Z H20 C20 C19 109.470 3.000
23Z H20A C20 C19 109.470 3.000
23Z C20 C19 H19 108.340 3.000
23Z C20 C19 C22 111.000 3.000
23Z C20 C19 C18 109.470 3.000
23Z H19 C19 C22 108.340 3.000
23Z H19 C19 C18 108.340 3.000
23Z C22 C19 C18 111.000 3.000
23Z C19 C22 C45 111.000 3.000
23Z C19 C22 C44 111.000 3.000
23Z C19 C22 O42 109.470 3.000
23Z C45 C22 C44 111.000 3.000
23Z C45 C22 O42 109.470 3.000
23Z C44 C22 O42 109.470 3.000
23Z C22 C45 H45B 109.470 3.000
23Z C22 C45 H45A 109.470 3.000
23Z C22 C45 H45 109.470 3.000
23Z H45B C45 H45A 109.470 3.000
23Z H45B C45 H45 109.470 3.000
23Z H45A C45 H45 109.470 3.000
23Z C22 C44 H44B 109.470 3.000
23Z C22 C44 H44A 109.470 3.000
23Z C22 C44 H44 109.470 3.000
23Z H44B C44 H44A 109.470 3.000
23Z H44B C44 H44 109.470 3.000
23Z H44A C44 H44 109.470 3.000
23Z C22 O42 HO42 109.470 3.000
23Z C19 C18 H18 109.470 3.000
23Z C19 C18 H18A 109.470 3.000
23Z C19 C18 C17 111.000 3.000
23Z H18 C18 H18A 107.900 3.000
23Z H18 C18 C17 109.470 3.000
23Z H18A C18 C17 109.470 3.000
23Z C18 C17 H17A 109.470 3.000
23Z C18 C17 H17 109.470 3.000
23Z C18 C17 N16 109.470 3.000
23Z H17A C17 H17 107.900 3.000
23Z H17A C17 N16 109.470 3.000
23Z H17 C17 N16 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
23Z var_1 F41 C38 C26 C27 59.954 20.000 1
23Z CONST_1 C38 C26 C25 C24 180.000 0.000 0
23Z CONST_2 C26 C25 C24 C23 0.000 0.000 0
23Z CONST_3 C38 C26 C27 C28 180.000 0.000 0
23Z var_2 C26 C27 S29 C30 179.983 20.000 1
23Z var_3 C27 S29 C30 C31 179.987 20.000 1
23Z var_4 S29 C30 C31 O32 -0.023 20.000 3
23Z var_5 C30 C31 N33 C37 -0.275 20.000 1
23Z CONST_4 C31 N33 C34 C35 180.000 0.000 0
23Z CONST_5 C31 N33 C37 C36 180.000 0.000 0
23Z CONST_6 N33 C37 C36 C35 0.000 0.000 0
23Z CONST_7 C37 C36 C35 C34 0.000 0.000 0
23Z CONST_8 C36 C35 C34 N33 0.000 0.000 0
23Z CONST_9 C26 C27 C28 C23 0.000 0.000 0
23Z CONST_10 C27 C28 C23 C9 180.000 0.000 0
23Z CONST_11 C28 C23 C24 C25 0.000 0.000 0
23Z var_6 C28 C23 C9 N10 -35.220 20.000 1
23Z CONST_12 C23 C9 C7 C8 0.000 0.000 0
23Z var_7 C9 C7 C8 N3 180.000 20.000 2
23Z var_8 C7 C8 N3 C1 -150.000 20.000 1
23Z var_9 C8 N3 C4 C5 -60.000 20.000 1
23Z CONST_13 C8 N3 C1 O2 180.000 0.000 0
23Z var_10 N3 C1 C43 H43 -85.158 20.000 1
23Z CONST_14 C23 C9 N10 N11 180.000 0.000 0
23Z CONST_15 C9 N10 N11 C12 180.000 0.000 0
23Z CONST_16 N10 N11 C6 C5 180.000 0.000 0
23Z CONST_17 N11 C6 C7 C9 0.000 0.000 0
23Z var_11 N11 C6 C5 C4 150.000 20.000 2
23Z var_12 C6 C5 C4 N3 60.000 20.000 3
23Z var_13 N10 N11 C12 C13 -89.989 20.000 1
23Z var_14 N11 C12 C13 C15 175.000 20.000 3
23Z var_15 C12 C13 O14 HO14 -59.987 20.000 1
23Z var_16 C12 C13 C15 N16 178.451 20.000 3
23Z var_17 C13 C15 N16 C21 51.944 20.000 1
23Z var_18 C15 N16 C17 C18 180.000 20.000 1
23Z var_19 C15 N16 C21 C20 180.000 20.000 1
23Z var_20 N16 C21 C20 C19 -60.000 20.000 3
23Z var_21 C21 C20 C19 C18 60.000 20.000 3
23Z var_22 C20 C19 C22 O42 -59.697 20.000 1
23Z var_23 C19 C22 C45 H45 60.029 20.000 1
23Z var_24 C19 C22 C44 H44 60.023 20.000 1
23Z var_25 C19 C22 O42 HO42 60.022 20.000 1
23Z var_26 C20 C19 C18 C17 -60.000 20.000 3
23Z var_27 C19 C18 C17 N16 60.000 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
23Z chir_01 C13 C12 O14 C15 positiv
23Z chir_02 N16 C15 C17 C21 positiv
23Z chir_03 C19 C18 C20 C22 positiv
23Z chir_04 C22 C19 O42 C44 negativ
23Z chir_05 C38 C26 F39 F40 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
23Z plan-1 C1 0.020
23Z plan-1 O2 0.020
23Z plan-1 N3 0.020
23Z plan-1 C43 0.020
23Z plan-2 N3 0.020
23Z plan-2 C1 0.020
23Z plan-2 C4 0.020
23Z plan-2 C8 0.020
23Z plan-3 C6 0.020
23Z plan-3 C5 0.020
23Z plan-3 C7 0.020
23Z plan-3 N11 0.020
23Z plan-3 C9 0.020
23Z plan-3 N10 0.020
23Z plan-3 C8 0.020
23Z plan-3 C23 0.020
23Z plan-3 C12 0.020
23Z plan-4 C23 0.020
23Z plan-4 C9 0.020
23Z plan-4 C24 0.020
23Z plan-4 C28 0.020
23Z plan-4 C25 0.020
23Z plan-4 C26 0.020
23Z plan-4 C27 0.020
23Z plan-4 H24 0.020
23Z plan-4 H25 0.020
23Z plan-4 C38 0.020
23Z plan-4 S29 0.020
23Z plan-4 H28 0.020
23Z plan-5 C31 0.020
23Z plan-5 C30 0.020
23Z plan-5 O32 0.020
23Z plan-5 N33 0.020
23Z plan-6 N33 0.020
23Z plan-6 C31 0.020
23Z plan-6 C34 0.020
23Z plan-6 C37 0.020
23Z plan-6 C35 0.020
23Z plan-6 C36 0.020
23Z plan-6 H34 0.020
23Z plan-6 H35 0.020
23Z plan-6 H36 0.020
23Z plan-6 H37 0.020
# ------------------------------------------------------
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