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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
C20 C20 'ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHO' non-polymer 92 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C20
#
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
C20 O40 O O 0.000 0.000 0.000 0.000
C20 C39 C C 0.000 -0.297 -1.126 -0.335
C20 C41 C CH3 0.000 0.389 -2.307 0.303
C20 H413 H H 0.000 -0.330 -2.917 0.785
C20 H412 H H 0.000 0.887 -2.872 -0.442
C20 H411 H H 0.000 1.095 -1.965 1.015
C20 N35 N NH1 0.000 -1.239 -1.323 -1.277
C20 HN5 H H 0.000 -1.485 -2.262 -1.557
C20 C34 C CH1 0.000 -1.907 -0.177 -1.897
C20 H34 H H 0.000 -1.949 0.654 -1.179
C20 C36 C CH1 0.000 -1.123 0.260 -3.137
C20 H36 H H 0.000 -0.092 0.509 -2.850
C20 C38 C CH3 0.000 -1.791 1.489 -3.755
C20 H383 H H 0.000 -1.826 2.270 -3.040
C20 H382 H H 0.000 -1.236 1.808 -4.598
C20 H381 H H 0.000 -2.777 1.242 -4.055
C20 C37 C CH3 0.000 -1.107 -0.879 -4.157
C20 H373 H H 0.000 -0.731 -1.758 -3.701
C20 H372 H H 0.000 -2.092 -1.056 -4.505
C20 H371 H H 0.000 -0.488 -0.613 -4.974
C20 C32 C C 0.000 -3.306 -0.565 -2.298
C20 O33 O O 0.000 -3.564 -1.723 -2.551
C20 N31 N NH1 0.000 -4.270 0.372 -2.375
C20 HN3 H H 0.000 -4.070 1.325 -2.108
C20 N23 N NT 0.000 -5.519 0.034 -2.814
C20 C24 C CH2 0.000 -5.785 0.855 -4.003
C20 H241 H H 0.000 -4.971 0.731 -4.721
C20 H242 H H 0.000 -5.854 1.906 -3.712
C20 C25 C CH1 0.000 -7.103 0.414 -4.642
C20 H25 H H 0.000 -7.902 0.438 -3.888
C20 C30 C CH2 0.000 -6.955 -1.008 -5.185
C20 H301 H H 0.000 -6.702 -1.685 -4.366
C20 H302 H H 0.000 -6.161 -1.031 -5.933
C20 C29 C CH2 0.000 -8.273 -1.450 -5.824
C20 H291 H H 0.000 -9.067 -1.427 -5.074
C20 H292 H H 0.000 -8.168 -2.466 -6.209
C20 C28 C CH2 0.000 -8.626 -0.501 -6.971
C20 H281 H H 0.000 -9.566 -0.817 -7.428
C20 H282 H H 0.000 -7.832 -0.526 -7.721
C20 C27 C CH2 0.000 -8.773 0.921 -6.430
C20 H271 H H 0.000 -9.569 0.945 -5.682
C20 H272 H H 0.000 -9.026 1.597 -7.250
C20 C26 C CH2 0.000 -7.456 1.363 -5.790
C20 H262 H H 0.000 -7.562 2.379 -5.404
C20 H261 H H 0.000 -6.662 1.340 -6.539
C20 C22 C CH2 0.000 -6.463 0.472 -1.778
C20 H221 H H 0.000 -7.481 0.222 -2.086
C20 H222 H H 0.000 -6.380 1.552 -1.643
C20 C20 C CH1 0.000 -6.140 -0.234 -0.462
C20 H20 H H 0.000 -5.115 0.017 -0.153
C20 O21 O OH1 0.000 -6.250 -1.648 -0.640
C20 HO1 H H 0.000 -7.151 -1.868 -0.911
C20 C12 C CH1 0.000 -7.122 0.221 0.618
C20 H12 H H 0.000 -7.037 1.308 0.755
C20 N11 N NH1 0.000 -8.489 -0.113 0.206
C20 HN1 H H 0.000 -8.657 -0.918 -0.381
C20 C9 C C 0.000 -9.520 0.652 0.611
C20 O10 O O 0.000 -9.312 1.666 1.242
C20 C5 C CH1 0.000 -10.934 0.250 0.278
C20 H5 H H 0.000 -11.052 -0.832 0.433
C20 C6 C CH1 0.000 -11.231 0.590 -1.183
C20 H6 H H 0.000 -10.472 0.127 -1.829
C20 C8 C CH3 0.000 -11.199 2.109 -1.368
C20 H83 H H 0.000 -10.265 2.486 -1.040
C20 H82 H H 0.000 -11.334 2.344 -2.392
C20 H81 H H 0.000 -11.976 2.551 -0.800
C20 C7 C CH3 0.000 -12.615 0.061 -1.561
C20 H73 H H 0.000 -12.639 -0.991 -1.433
C20 H72 H H 0.000 -13.347 0.507 -0.938
C20 H71 H H 0.000 -12.821 0.298 -2.572
C20 N4 N NH1 0.000 -11.866 0.971 1.148
C20 HN4 H H 0.000 -11.627 1.890 1.491
C20 C2 C C 0.000 -13.041 0.409 1.490
C20 O3 O O 0.000 -13.328 -0.695 1.079
C20 C1 C CH3 0.000 -14.001 1.151 2.384
C20 H13 H H 0.000 -14.866 0.561 2.544
C20 H12A H H 0.000 -13.535 1.353 3.314
C20 H11 H H 0.000 -14.279 2.065 1.925
C20 C13 C CH2 0.000 -6.798 -0.485 1.935
C20 H131 H H 0.000 -5.780 -0.235 2.240
C20 H132 H H 0.000 -6.881 -1.565 1.798
C20 C14 C CR6 0.000 -7.768 -0.036 2.998
C20 C19 C CR16 0.000 -7.470 1.058 3.786
C20 H19 H H 0.000 -6.538 1.591 3.643
C20 C18 C CR16 0.000 -8.360 1.473 4.759
C20 H18 H H 0.000 -8.129 2.335 5.372
C20 C17 C CR16 0.000 -9.545 0.787 4.948
C20 H17 H H 0.000 -10.242 1.110 5.711
C20 C16 C CR16 0.000 -9.841 -0.310 4.163
C20 H16 H H 0.000 -10.770 -0.848 4.311
C20 C15 C CR16 0.000 -8.952 -0.722 3.188
C20 H15 H H 0.000 -9.184 -1.583 2.572
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
C20 O40 n/a C39 START
C20 C39 O40 N35 .
C20 C41 C39 H411 .
C20 H413 C41 . .
C20 H412 C41 . .
C20 H411 C41 . .
C20 N35 C39 C34 .
C20 HN5 N35 . .
C20 C34 N35 C32 .
C20 H34 C34 . .
C20 C36 C34 C37 .
C20 H36 C36 . .
C20 C38 C36 H381 .
C20 H383 C38 . .
C20 H382 C38 . .
C20 H381 C38 . .
C20 C37 C36 H371 .
C20 H373 C37 . .
C20 H372 C37 . .
C20 H371 C37 . .
C20 C32 C34 N31 .
C20 O33 C32 . .
C20 N31 C32 N23 .
C20 HN3 N31 . .
C20 N23 N31 C22 .
C20 C24 N23 C25 .
C20 H241 C24 . .
C20 H242 C24 . .
C20 C25 C24 C30 .
C20 H25 C25 . .
C20 C30 C25 C29 .
C20 H301 C30 . .
C20 H302 C30 . .
C20 C29 C30 C28 .
C20 H291 C29 . .
C20 H292 C29 . .
C20 C28 C29 C27 .
C20 H281 C28 . .
C20 H282 C28 . .
C20 C27 C28 C26 .
C20 H271 C27 . .
C20 H272 C27 . .
C20 C26 C27 H261 .
C20 H262 C26 . .
C20 H261 C26 . .
C20 C22 N23 C20 .
C20 H221 C22 . .
C20 H222 C22 . .
C20 C20 C22 C12 .
C20 H20 C20 . .
C20 O21 C20 HO1 .
C20 HO1 O21 . .
C20 C12 C20 C13 .
C20 H12 C12 . .
C20 N11 C12 C9 .
C20 HN1 N11 . .
C20 C9 N11 C5 .
C20 O10 C9 . .
C20 C5 C9 N4 .
C20 H5 C5 . .
C20 C6 C5 C7 .
C20 H6 C6 . .
C20 C8 C6 H81 .
C20 H83 C8 . .
C20 H82 C8 . .
C20 H81 C8 . .
C20 C7 C6 H71 .
C20 H73 C7 . .
C20 H72 C7 . .
C20 H71 C7 . .
C20 N4 C5 C2 .
C20 HN4 N4 . .
C20 C2 N4 C1 .
C20 O3 C2 . .
C20 C1 C2 H11 .
C20 H13 C1 . .
C20 H12A C1 . .
C20 H11 C1 . .
C20 C13 C12 C14 .
C20 H131 C13 . .
C20 H132 C13 . .
C20 C14 C13 C19 .
C20 C19 C14 C18 .
C20 H19 C19 . .
C20 C18 C19 C17 .
C20 H18 C18 . .
C20 C17 C18 C16 .
C20 H17 C17 . .
C20 C16 C17 C15 .
C20 H16 C16 . .
C20 C15 C16 H15 .
C20 H15 C15 . END
C20 C14 C15 . ADD
C20 C25 C26 . 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
C20 C1 C2 single 1.500 0.020
C20 H11 C1 single 1.059 0.020
C20 H12A C1 single 1.059 0.020
C20 H13 C1 single 1.059 0.020
C20 O3 C2 double 1.220 0.020
C20 C2 N4 single 1.330 0.020
C20 N4 C5 single 1.450 0.020
C20 HN4 N4 single 1.010 0.020
C20 C6 C5 single 1.524 0.020
C20 C5 C9 single 1.500 0.020
C20 H5 C5 single 1.099 0.020
C20 C7 C6 single 1.524 0.020
C20 C8 C6 single 1.524 0.020
C20 H6 C6 single 1.099 0.020
C20 H71 C7 single 1.059 0.020
C20 H72 C7 single 1.059 0.020
C20 H73 C7 single 1.059 0.020
C20 H81 C8 single 1.059 0.020
C20 H82 C8 single 1.059 0.020
C20 H83 C8 single 1.059 0.020
C20 O10 C9 double 1.220 0.020
C20 C9 N11 single 1.330 0.020
C20 N11 C12 single 1.450 0.020
C20 HN1 N11 single 1.010 0.020
C20 C13 C12 single 1.524 0.020
C20 C12 C20 single 1.524 0.020
C20 H12 C12 single 1.099 0.020
C20 C14 C13 single 1.511 0.020
C20 H131 C13 single 1.092 0.020
C20 H132 C13 single 1.092 0.020
C20 C14 C15 double 1.390 0.020
C20 C19 C14 single 1.390 0.020
C20 C15 C16 single 1.390 0.020
C20 H15 C15 single 1.083 0.020
C20 C16 C17 double 1.390 0.020
C20 H16 C16 single 1.083 0.020
C20 C17 C18 single 1.390 0.020
C20 H17 C17 single 1.083 0.020
C20 C18 C19 double 1.390 0.020
C20 H18 C18 single 1.083 0.020
C20 H19 C19 single 1.083 0.020
C20 O21 C20 single 1.432 0.020
C20 C20 C22 single 1.524 0.020
C20 H20 C20 single 1.099 0.020
C20 HO1 O21 single 0.967 0.020
C20 C22 N23 single 1.469 0.020
C20 H221 C22 single 1.092 0.020
C20 H222 C22 single 1.092 0.020
C20 C24 N23 single 1.469 0.020
C20 N23 N31 single 1.410 0.020
C20 C25 C24 single 1.524 0.020
C20 H241 C24 single 1.092 0.020
C20 H242 C24 single 1.092 0.020
C20 C25 C26 single 1.524 0.020
C20 C30 C25 single 1.524 0.020
C20 H25 C25 single 1.099 0.020
C20 C26 C27 single 1.524 0.020
C20 H261 C26 single 1.092 0.020
C20 H262 C26 single 1.092 0.020
C20 C27 C28 single 1.524 0.020
C20 H271 C27 single 1.092 0.020
C20 H272 C27 single 1.092 0.020
C20 C28 C29 single 1.524 0.020
C20 H281 C28 single 1.092 0.020
C20 H282 C28 single 1.092 0.020
C20 C29 C30 single 1.524 0.020
C20 H291 C29 single 1.092 0.020
C20 H292 C29 single 1.092 0.020
C20 H301 C30 single 1.092 0.020
C20 H302 C30 single 1.092 0.020
C20 N31 C32 single 1.330 0.020
C20 HN3 N31 single 1.010 0.020
C20 O33 C32 double 1.220 0.020
C20 C32 C34 single 1.500 0.020
C20 C34 N35 single 1.450 0.020
C20 C36 C34 single 1.524 0.020
C20 H34 C34 single 1.099 0.020
C20 N35 C39 single 1.330 0.020
C20 HN5 N35 single 1.010 0.020
C20 C37 C36 single 1.524 0.020
C20 C38 C36 single 1.524 0.020
C20 H36 C36 single 1.099 0.020
C20 H371 C37 single 1.059 0.020
C20 H372 C37 single 1.059 0.020
C20 H373 C37 single 1.059 0.020
C20 H381 C38 single 1.059 0.020
C20 H382 C38 single 1.059 0.020
C20 H383 C38 single 1.059 0.020
C20 C39 O40 double 1.220 0.020
C20 C41 C39 single 1.500 0.020
C20 H411 C41 single 1.059 0.020
C20 H412 C41 single 1.059 0.020
C20 H413 C41 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
C20 O40 C39 C41 123.000 3.000
C20 O40 C39 N35 123.000 3.000
C20 C41 C39 N35 116.500 3.000
C20 C39 C41 H413 109.470 3.000
C20 C39 C41 H412 109.470 3.000
C20 C39 C41 H411 109.470 3.000
C20 H413 C41 H412 109.470 3.000
C20 H413 C41 H411 109.470 3.000
C20 H412 C41 H411 109.470 3.000
C20 C39 N35 HN5 120.000 3.000
C20 C39 N35 C34 121.500 3.000
C20 HN5 N35 C34 118.500 3.000
C20 N35 C34 H34 108.550 3.000
C20 N35 C34 C36 110.000 3.000
C20 N35 C34 C32 111.600 3.000
C20 H34 C34 C36 108.340 3.000
C20 H34 C34 C32 108.810 3.000
C20 C36 C34 C32 109.470 3.000
C20 C34 C36 H36 108.340 3.000
C20 C34 C36 C38 111.000 3.000
C20 C34 C36 C37 111.000 3.000
C20 H36 C36 C38 108.340 3.000
C20 H36 C36 C37 108.340 3.000
C20 C38 C36 C37 111.000 3.000
C20 C36 C38 H383 109.470 3.000
C20 C36 C38 H382 109.470 3.000
C20 C36 C38 H381 109.470 3.000
C20 H383 C38 H382 109.470 3.000
C20 H383 C38 H381 109.470 3.000
C20 H382 C38 H381 109.470 3.000
C20 C36 C37 H373 109.470 3.000
C20 C36 C37 H372 109.470 3.000
C20 C36 C37 H371 109.470 3.000
C20 H373 C37 H372 109.470 3.000
C20 H373 C37 H371 109.470 3.000
C20 H372 C37 H371 109.470 3.000
C20 C34 C32 O33 120.500 3.000
C20 C34 C32 N31 116.500 3.000
C20 O33 C32 N31 123.000 3.000
C20 C32 N31 HN3 120.000 3.000
C20 C32 N31 N23 120.000 3.000
C20 HN3 N31 N23 120.000 3.000
C20 N31 N23 C24 109.500 3.000
C20 N31 N23 C22 109.500 3.000
C20 C24 N23 C22 109.470 3.000
C20 N23 C24 H241 109.470 3.000
C20 N23 C24 H242 109.470 3.000
C20 N23 C24 C25 109.500 3.000
C20 H241 C24 H242 107.900 3.000
C20 H241 C24 C25 109.470 3.000
C20 H242 C24 C25 109.470 3.000
C20 C24 C25 H25 108.340 3.000
C20 C24 C25 C30 109.470 3.000
C20 C24 C25 C26 109.470 3.000
C20 H25 C25 C30 108.340 3.000
C20 H25 C25 C26 108.340 3.000
C20 C30 C25 C26 109.470 3.000
C20 C25 C30 H301 109.470 3.000
C20 C25 C30 H302 109.470 3.000
C20 C25 C30 C29 111.000 3.000
C20 H301 C30 H302 107.900 3.000
C20 H301 C30 C29 109.470 3.000
C20 H302 C30 C29 109.470 3.000
C20 C30 C29 H291 109.470 3.000
C20 C30 C29 H292 109.470 3.000
C20 C30 C29 C28 111.000 3.000
C20 H291 C29 H292 107.900 3.000
C20 H291 C29 C28 109.470 3.000
C20 H292 C29 C28 109.470 3.000
C20 C29 C28 H281 109.470 3.000
C20 C29 C28 H282 109.470 3.000
C20 C29 C28 C27 111.000 3.000
C20 H281 C28 H282 107.900 3.000
C20 H281 C28 C27 109.470 3.000
C20 H282 C28 C27 109.470 3.000
C20 C28 C27 H271 109.470 3.000
C20 C28 C27 H272 109.470 3.000
C20 C28 C27 C26 111.000 3.000
C20 H271 C27 H272 107.900 3.000
C20 H271 C27 C26 109.470 3.000
C20 H272 C27 C26 109.470 3.000
C20 C27 C26 H262 109.470 3.000
C20 C27 C26 H261 109.470 3.000
C20 C27 C26 C25 111.000 3.000
C20 H262 C26 H261 107.900 3.000
C20 H262 C26 C25 109.470 3.000
C20 H261 C26 C25 109.470 3.000
C20 N23 C22 H221 109.470 3.000
C20 N23 C22 H222 109.470 3.000
C20 N23 C22 C20 109.500 3.000
C20 H221 C22 H222 107.900 3.000
C20 H221 C22 C20 109.470 3.000
C20 H222 C22 C20 109.470 3.000
C20 C22 C20 H20 108.340 3.000
C20 C22 C20 O21 109.470 3.000
C20 C22 C20 C12 111.000 3.000
C20 H20 C20 O21 109.470 3.000
C20 H20 C20 C12 108.340 3.000
C20 O21 C20 C12 109.470 3.000
C20 C20 O21 HO1 109.470 3.000
C20 C20 C12 H12 108.340 3.000
C20 C20 C12 N11 110.000 3.000
C20 C20 C12 C13 111.000 3.000
C20 H12 C12 N11 108.550 3.000
C20 H12 C12 C13 108.340 3.000
C20 N11 C12 C13 110.000 3.000
C20 C12 N11 HN1 118.500 3.000
C20 C12 N11 C9 121.500 3.000
C20 HN1 N11 C9 120.000 3.000
C20 N11 C9 O10 123.000 3.000
C20 N11 C9 C5 116.500 3.000
C20 O10 C9 C5 120.500 3.000
C20 C9 C5 H5 108.810 3.000
C20 C9 C5 C6 109.470 3.000
C20 C9 C5 N4 111.600 3.000
C20 H5 C5 C6 108.340 3.000
C20 H5 C5 N4 108.550 3.000
C20 C6 C5 N4 110.000 3.000
C20 C5 C6 H6 108.340 3.000
C20 C5 C6 C8 111.000 3.000
C20 C5 C6 C7 111.000 3.000
C20 H6 C6 C8 108.340 3.000
C20 H6 C6 C7 108.340 3.000
C20 C8 C6 C7 111.000 3.000
C20 C6 C8 H83 109.470 3.000
C20 C6 C8 H82 109.470 3.000
C20 C6 C8 H81 109.470 3.000
C20 H83 C8 H82 109.470 3.000
C20 H83 C8 H81 109.470 3.000
C20 H82 C8 H81 109.470 3.000
C20 C6 C7 H73 109.470 3.000
C20 C6 C7 H72 109.470 3.000
C20 C6 C7 H71 109.470 3.000
C20 H73 C7 H72 109.470 3.000
C20 H73 C7 H71 109.470 3.000
C20 H72 C7 H71 109.470 3.000
C20 C5 N4 HN4 118.500 3.000
C20 C5 N4 C2 121.500 3.000
C20 HN4 N4 C2 120.000 3.000
C20 N4 C2 O3 123.000 3.000
C20 N4 C2 C1 116.500 3.000
C20 O3 C2 C1 123.000 3.000
C20 C2 C1 H13 109.470 3.000
C20 C2 C1 H12A 109.470 3.000
C20 C2 C1 H11 109.470 3.000
C20 H13 C1 H12A 109.470 3.000
C20 H13 C1 H11 109.470 3.000
C20 H12A C1 H11 109.470 3.000
C20 C12 C13 H131 109.470 3.000
C20 C12 C13 H132 109.470 3.000
C20 C12 C13 C14 109.470 3.000
C20 H131 C13 H132 107.900 3.000
C20 H131 C13 C14 109.470 3.000
C20 H132 C13 C14 109.470 3.000
C20 C13 C14 C19 120.000 3.000
C20 C13 C14 C15 120.000 3.000
C20 C19 C14 C15 120.000 3.000
C20 C14 C19 H19 120.000 3.000
C20 C14 C19 C18 120.000 3.000
C20 H19 C19 C18 120.000 3.000
C20 C19 C18 H18 120.000 3.000
C20 C19 C18 C17 120.000 3.000
C20 H18 C18 C17 120.000 3.000
C20 C18 C17 H17 120.000 3.000
C20 C18 C17 C16 120.000 3.000
C20 H17 C17 C16 120.000 3.000
C20 C17 C16 H16 120.000 3.000
C20 C17 C16 C15 120.000 3.000
C20 H16 C16 C15 120.000 3.000
C20 C16 C15 H15 120.000 3.000
C20 C16 C15 C14 120.000 3.000
C20 H15 C15 C14 120.000 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
C20 var_1 O40 C39 C41 H411 0.033 20.000 1
C20 CONST_1 O40 C39 N35 C34 0.000 0.000 0
C20 var_2 C39 N35 C34 C32 -149.945 20.000 3
C20 var_3 N35 C34 C36 C37 62.106 20.000 3
C20 var_4 C34 C36 C38 H381 -61.465 20.000 3
C20 var_5 C34 C36 C37 H371 -174.570 20.000 3
C20 var_6 N35 C34 C32 N31 153.154 20.000 3
C20 CONST_2 C34 C32 N31 N23 180.000 0.000 0
C20 var_7 C32 N31 N23 C22 125.676 20.000 1
C20 var_8 N31 N23 C24 C25 173.531 20.000 1
C20 var_9 N23 C24 C25 C30 -66.035 20.000 3
C20 var_10 C24 C25 C26 C27 180.000 20.000 3
C20 var_11 C24 C25 C30 C29 180.000 20.000 3
C20 var_12 C25 C30 C29 C28 60.000 20.000 3
C20 var_13 C30 C29 C28 C27 -60.000 20.000 3
C20 var_14 C29 C28 C27 C26 60.000 20.000 3
C20 var_15 C28 C27 C26 C25 -60.000 20.000 3
C20 var_16 N31 N23 C22 C20 -59.942 20.000 1
C20 var_17 N23 C22 C20 C12 179.992 20.000 3
C20 var_18 C22 C20 O21 HO1 -59.984 20.000 1
C20 var_19 C22 C20 C12 C13 -179.982 20.000 3
C20 var_20 C20 C12 N11 C9 -149.974 20.000 3
C20 CONST_3 C12 N11 C9 C5 180.000 0.000 0
C20 var_21 N11 C9 C5 N4 162.529 20.000 3
C20 var_22 C9 C5 C6 C7 174.551 20.000 3
C20 var_23 C5 C6 C8 H81 -64.105 20.000 3
C20 var_24 C5 C6 C7 H71 179.911 20.000 3
C20 var_25 C9 C5 N4 C2 -149.999 20.000 3
C20 CONST_4 C5 N4 C2 C1 180.000 0.000 0
C20 var_26 N4 C2 C1 H11 59.966 20.000 1
C20 var_27 C20 C12 C13 C14 -180.000 20.000 3
C20 var_28 C12 C13 C14 C19 -90.353 20.000 2
C20 CONST_5 C13 C14 C15 C16 180.000 0.000 0
C20 CONST_6 C13 C14 C19 C18 180.000 0.000 0
C20 CONST_7 C14 C19 C18 C17 0.000 0.000 0
C20 CONST_8 C19 C18 C17 C16 0.000 0.000 0
C20 CONST_9 C18 C17 C16 C15 0.000 0.000 0
C20 CONST_10 C17 C16 C15 C14 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
C20 chir_01 C5 N4 C6 C9 negativ
C20 chir_02 C6 C5 C7 C8 negativ
C20 chir_03 C12 N11 C13 C20 negativ
C20 chir_04 C20 C12 O21 C22 negativ
C20 chir_05 N23 C22 C24 N31 negativ
C20 chir_06 C25 C24 C26 C30 negativ
C20 chir_07 C34 C32 N35 C36 negativ
C20 chir_08 C36 C34 C37 C38 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
C20 plan-1 C2 0.020
C20 plan-1 C1 0.020
C20 plan-1 O3 0.020
C20 plan-1 N4 0.020
C20 plan-1 HN4 0.020
C20 plan-2 N4 0.020
C20 plan-2 C2 0.020
C20 plan-2 C5 0.020
C20 plan-2 HN4 0.020
C20 plan-3 C9 0.020
C20 plan-3 C5 0.020
C20 plan-3 O10 0.020
C20 plan-3 N11 0.020
C20 plan-3 HN1 0.020
C20 plan-4 N11 0.020
C20 plan-4 C9 0.020
C20 plan-4 C12 0.020
C20 plan-4 HN1 0.020
C20 plan-5 C14 0.020
C20 plan-5 C13 0.020
C20 plan-5 C15 0.020
C20 plan-5 C19 0.020
C20 plan-5 C16 0.020
C20 plan-5 C17 0.020
C20 plan-5 C18 0.020
C20 plan-5 H15 0.020
C20 plan-5 H16 0.020
C20 plan-5 H17 0.020
C20 plan-5 H18 0.020
C20 plan-5 H19 0.020
C20 plan-6 N31 0.020
C20 plan-6 N23 0.020
C20 plan-6 C32 0.020
C20 plan-6 HN3 0.020
C20 plan-7 C32 0.020
C20 plan-7 N31 0.020
C20 plan-7 O33 0.020
C20 plan-7 C34 0.020
C20 plan-7 HN3 0.020
C20 plan-8 N35 0.020
C20 plan-8 C34 0.020
C20 plan-8 C39 0.020
C20 plan-8 HN5 0.020
C20 plan-9 C39 0.020
C20 plan-9 N35 0.020
C20 plan-9 O40 0.020
C20 plan-9 C41 0.020
C20 plan-9 HN5 0.020
# ------------------------------------------------------
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