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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
AMK AMK '"(S)-4-AMINO-4-{(S)-1-[(S)-2-CARBAMO' non-polymer 93 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMK
#
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
AMK O92 O O 0.000 0.000 0.000 0.000
AMK C91 C C 0.000 -0.376 1.015 0.547
AMK N93 N NH2 0.000 0.128 2.208 0.174
AMK H932 H H 0.000 0.820 2.262 -0.563
AMK H931 H H 0.000 -0.183 3.058 0.628
AMK C88 C CH2 0.000 -1.407 0.941 1.643
AMK H881 H H 0.000 -2.314 1.460 1.324
AMK H882 H H 0.000 -1.014 1.418 2.544
AMK C51 C CH1 0.000 -1.732 -0.524 1.941
AMK H51 H H 0.000 -2.439 -0.579 2.781
AMK N53 N NH1 0.000 -0.501 -1.236 2.291
AMK H53 H H 0.000 0.024 -1.718 1.575
AMK C55 C C 0.000 -0.068 -1.247 3.567
AMK C57 C CH1 0.000 1.256 -1.881 3.908
AMK H57 H H 0.000 2.059 -1.370 3.359
AMK C78 C CH1 0.000 1.229 -3.359 3.514
AMK H78 H H 0.000 1.048 -3.447 2.434
AMK C84 C CH3 0.000 0.111 -4.071 4.279
AMK H843 H H 0.000 0.092 -5.095 4.007
AMK H842 H H 0.000 0.285 -3.987 5.321
AMK H841 H H 0.000 -0.820 -3.626 4.040
AMK C80 C CH3 0.000 2.573 -4.003 3.861
AMK H803 H H 0.000 3.349 -3.511 3.333
AMK H802 H H 0.000 2.748 -3.919 4.903
AMK H801 H H 0.000 2.556 -5.027 3.588
AMK N59 N NH1 0.000 1.497 -1.763 5.348
AMK H59 H H 0.000 0.718 -1.670 5.985
AMK C61 C C 0.000 2.757 -1.779 5.824
AMK C63 C CH1 0.000 3.005 -1.658 7.306
AMK H63 H H 0.000 2.253 -2.244 7.853
AMK C68 C CH2 0.000 2.908 -0.189 7.721
AMK H681 H H 0.000 1.944 0.215 7.406
AMK H682 H H 0.000 3.711 0.377 7.245
AMK C71 C CH2 0.000 3.036 -0.079 9.241
AMK H711 H H 0.000 4.000 -0.484 9.555
AMK H712 H H 0.000 2.232 -0.646 9.716
AMK C74 C C 0.000 2.940 1.368 9.650
AMK O76 O OC -0.500 3.021 1.683 10.858
AMK O75 O OC -0.500 2.780 2.254 8.781
AMK N65 N NH2 0.000 4.347 -2.169 7.621
AMK H652 H H 0.000 4.461 -2.948 8.258
AMK H651 H H 0.000 5.167 -1.745 7.203
AMK O62 O O 0.000 3.693 -1.891 5.060
AMK O56 O O 0.000 -0.743 -0.745 4.440
AMK C49 C C 0.000 -2.350 -1.157 0.722
AMK O50 O O 0.000 -1.816 -2.111 0.197
AMK N1 N NH1 0.000 -3.498 -0.665 0.215
AMK HN1 H H 0.000 -3.901 0.176 0.602
AMK C3 C CH1 0.000 -4.162 -1.351 -0.897
AMK H3 H H 0.000 -3.405 -1.819 -1.542
AMK C36 C CH2 0.000 -5.098 -2.428 -0.346
AMK H361 H H 0.000 -5.908 -1.954 0.212
AMK H362 H H 0.000 -4.539 -3.091 0.317
AMK C39 C CH1 0.000 -5.682 -3.238 -1.506
AMK H39 H H 0.000 -6.155 -2.557 -2.227
AMK C45 C CH3 0.000 -6.727 -4.218 -0.968
AMK H453 H H 0.000 -7.503 -3.680 -0.488
AMK H452 H H 0.000 -7.132 -4.780 -1.770
AMK H451 H H 0.000 -6.271 -4.875 -0.273
AMK C41 C CH3 0.000 -4.561 -4.016 -2.198
AMK H413 H H 0.000 -4.975 -4.652 -2.937
AMK H412 H H 0.000 -3.888 -3.337 -2.655
AMK H411 H H 0.000 -4.040 -4.599 -1.483
AMK C5 C CH1 0.000 -4.970 -0.339 -1.712
AMK H5 H H 0.000 -5.468 -0.853 -2.546
AMK O7 O OH1 0.000 -5.954 0.270 -0.872
AMK HO7 H H 0.000 -5.516 0.722 -0.138
AMK C9 C CH1 0.000 -4.034 0.738 -2.262
AMK H9 H H 0.000 -3.262 0.286 -2.900
AMK C19 C CH2 0.000 -3.381 1.533 -1.104
AMK H191 H H 0.000 -2.479 1.052 -0.719
AMK H192 H H 0.000 -4.072 1.721 -0.280
AMK C16 C CH2 0.000 -3.004 2.874 -1.780
AMK H161 H H 0.000 -2.076 2.798 -2.351
AMK H162 H H 0.000 -2.919 3.688 -1.056
AMK C13 C CH2 0.000 -4.178 3.158 -2.739
AMK H131 H H 0.000 -3.821 3.611 -3.666
AMK H132 H H 0.000 -4.911 3.817 -2.271
AMK C11 C CH1 0.000 -4.832 1.797 -3.049
AMK H11 H H 0.000 -5.880 1.801 -2.719
AMK C22 C C 0.000 -4.759 1.514 -4.527
AMK O23 O O 0.000 -4.152 0.545 -4.929
AMK N24 N NH1 0.000 -5.369 2.339 -5.402
AMK H24 H H 0.000 -5.874 3.147 -5.067
AMK C26 C CH1 0.000 -5.297 2.064 -6.839
AMK H26 H H 0.000 -4.317 1.629 -7.080
AMK C28 C CH3 0.000 -6.402 1.077 -7.225
AMK H283 H H 0.000 -6.352 0.877 -8.264
AMK H282 H H 0.000 -6.275 0.174 -6.686
AMK H281 H H 0.000 -7.348 1.495 -6.992
AMK C32 C C 0.000 -5.481 3.348 -7.606
AMK O33 O OC -0.500 -5.456 3.339 -8.857
AMK O34 O OC -0.500 -5.659 4.423 -6.992
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
AMK O92 n/a C91 START
AMK C91 O92 C88 .
AMK N93 C91 H931 .
AMK H932 N93 . .
AMK H931 N93 . .
AMK C88 C91 C51 .
AMK H881 C88 . .
AMK H882 C88 . .
AMK C51 C88 C49 .
AMK H51 C51 . .
AMK N53 C51 C55 .
AMK H53 N53 . .
AMK C55 N53 O56 .
AMK C57 C55 N59 .
AMK H57 C57 . .
AMK C78 C57 C80 .
AMK H78 C78 . .
AMK C84 C78 H841 .
AMK H843 C84 . .
AMK H842 C84 . .
AMK H841 C84 . .
AMK C80 C78 H801 .
AMK H803 C80 . .
AMK H802 C80 . .
AMK H801 C80 . .
AMK N59 C57 C61 .
AMK H59 N59 . .
AMK C61 N59 O62 .
AMK C63 C61 N65 .
AMK H63 C63 . .
AMK C68 C63 C71 .
AMK H681 C68 . .
AMK H682 C68 . .
AMK C71 C68 C74 .
AMK H711 C71 . .
AMK H712 C71 . .
AMK C74 C71 O75 .
AMK O76 C74 . .
AMK O75 C74 . .
AMK N65 C63 H651 .
AMK H652 N65 . .
AMK H651 N65 . .
AMK O62 C61 . .
AMK O56 C55 . .
AMK C49 C51 N1 .
AMK O50 C49 . .
AMK N1 C49 C3 .
AMK HN1 N1 . .
AMK C3 N1 C5 .
AMK H3 C3 . .
AMK C36 C3 C39 .
AMK H361 C36 . .
AMK H362 C36 . .
AMK C39 C36 C41 .
AMK H39 C39 . .
AMK C45 C39 H451 .
AMK H453 C45 . .
AMK H452 C45 . .
AMK H451 C45 . .
AMK C41 C39 H411 .
AMK H413 C41 . .
AMK H412 C41 . .
AMK H411 C41 . .
AMK C5 C3 C9 .
AMK H5 C5 . .
AMK O7 C5 HO7 .
AMK HO7 O7 . .
AMK C9 C5 C19 .
AMK H9 C9 . .
AMK C19 C9 C16 .
AMK H191 C19 . .
AMK H192 C19 . .
AMK C16 C19 C13 .
AMK H161 C16 . .
AMK H162 C16 . .
AMK C13 C16 C11 .
AMK H131 C13 . .
AMK H132 C13 . .
AMK C11 C13 C22 .
AMK H11 C11 . .
AMK C22 C11 N24 .
AMK O23 C22 . .
AMK N24 C22 C26 .
AMK H24 N24 . .
AMK C26 N24 C32 .
AMK H26 C26 . .
AMK C28 C26 H281 .
AMK H283 C28 . .
AMK H282 C28 . .
AMK H281 C28 . .
AMK C32 C26 O34 .
AMK O33 C32 . .
AMK O34 C32 . END
AMK C9 C11 . 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
AMK C3 N1 single 1.450 0.020
AMK N1 C49 single 1.330 0.020
AMK HN1 N1 single 1.010 0.020
AMK C5 C3 single 1.524 0.020
AMK C36 C3 single 1.524 0.020
AMK H3 C3 single 1.099 0.020
AMK O7 C5 single 1.432 0.020
AMK C9 C5 single 1.524 0.020
AMK H5 C5 single 1.099 0.020
AMK HO7 O7 single 0.967 0.020
AMK C9 C11 single 1.524 0.020
AMK C19 C9 single 1.524 0.020
AMK H9 C9 single 1.099 0.020
AMK C11 C13 single 1.524 0.020
AMK C22 C11 single 1.500 0.020
AMK H11 C11 single 1.099 0.020
AMK C13 C16 single 1.524 0.020
AMK H131 C13 single 1.092 0.020
AMK H132 C13 single 1.092 0.020
AMK C16 C19 single 1.524 0.020
AMK H161 C16 single 1.092 0.020
AMK H162 C16 single 1.092 0.020
AMK H191 C19 single 1.092 0.020
AMK H192 C19 single 1.092 0.020
AMK O23 C22 double 1.220 0.020
AMK N24 C22 single 1.330 0.020
AMK C26 N24 single 1.450 0.020
AMK H24 N24 single 1.010 0.020
AMK C28 C26 single 1.524 0.020
AMK C32 C26 single 1.500 0.020
AMK H26 C26 single 1.099 0.020
AMK H281 C28 single 1.059 0.020
AMK H282 C28 single 1.059 0.020
AMK H283 C28 single 1.059 0.020
AMK O33 C32 deloc 1.250 0.020
AMK O34 C32 deloc 1.250 0.020
AMK C39 C36 single 1.524 0.020
AMK H361 C36 single 1.092 0.020
AMK H362 C36 single 1.092 0.020
AMK C41 C39 single 1.524 0.020
AMK C45 C39 single 1.524 0.020
AMK H39 C39 single 1.099 0.020
AMK H411 C41 single 1.059 0.020
AMK H412 C41 single 1.059 0.020
AMK H413 C41 single 1.059 0.020
AMK H451 C45 single 1.059 0.020
AMK H452 C45 single 1.059 0.020
AMK H453 C45 single 1.059 0.020
AMK O50 C49 double 1.220 0.020
AMK C49 C51 single 1.500 0.020
AMK N53 C51 single 1.450 0.020
AMK C51 C88 single 1.524 0.020
AMK H51 C51 single 1.099 0.020
AMK C55 N53 single 1.330 0.020
AMK H53 N53 single 1.010 0.020
AMK O56 C55 double 1.220 0.020
AMK C57 C55 single 1.500 0.020
AMK N59 C57 single 1.450 0.020
AMK C78 C57 single 1.524 0.020
AMK H57 C57 single 1.099 0.020
AMK C61 N59 single 1.330 0.020
AMK H59 N59 single 1.010 0.020
AMK O62 C61 double 1.220 0.020
AMK C63 C61 single 1.500 0.020
AMK N65 C63 single 1.450 0.020
AMK C68 C63 single 1.524 0.020
AMK H63 C63 single 1.099 0.020
AMK H651 N65 single 1.010 0.020
AMK H652 N65 single 1.010 0.020
AMK C71 C68 single 1.524 0.020
AMK H681 C68 single 1.092 0.020
AMK H682 C68 single 1.092 0.020
AMK C74 C71 single 1.510 0.020
AMK H711 C71 single 1.092 0.020
AMK H712 C71 single 1.092 0.020
AMK O75 C74 deloc 1.250 0.020
AMK O76 C74 deloc 1.250 0.020
AMK C80 C78 single 1.524 0.020
AMK C84 C78 single 1.524 0.020
AMK H78 C78 single 1.099 0.020
AMK H801 C80 single 1.059 0.020
AMK H802 C80 single 1.059 0.020
AMK H803 C80 single 1.059 0.020
AMK H841 C84 single 1.059 0.020
AMK H842 C84 single 1.059 0.020
AMK H843 C84 single 1.059 0.020
AMK C88 C91 single 1.510 0.020
AMK H881 C88 single 1.092 0.020
AMK H882 C88 single 1.092 0.020
AMK C91 O92 double 1.220 0.020
AMK N93 C91 single 1.332 0.020
AMK H931 N93 single 1.010 0.020
AMK H932 N93 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
AMK O92 C91 N93 123.000 3.000
AMK O92 C91 C88 120.500 3.000
AMK N93 C91 C88 116.500 3.000
AMK C91 N93 H932 120.000 3.000
AMK C91 N93 H931 120.000 3.000
AMK H932 N93 H931 120.000 3.000
AMK C91 C88 H881 109.470 3.000
AMK C91 C88 H882 109.470 3.000
AMK C91 C88 C51 109.470 3.000
AMK H881 C88 H882 107.900 3.000
AMK H881 C88 C51 109.470 3.000
AMK H882 C88 C51 109.470 3.000
AMK C88 C51 H51 108.340 3.000
AMK C88 C51 N53 110.000 3.000
AMK C88 C51 C49 109.470 3.000
AMK H51 C51 N53 108.550 3.000
AMK H51 C51 C49 108.810 3.000
AMK N53 C51 C49 111.600 3.000
AMK C51 N53 H53 118.500 3.000
AMK C51 N53 C55 121.500 3.000
AMK H53 N53 C55 120.000 3.000
AMK N53 C55 C57 116.500 3.000
AMK N53 C55 O56 123.000 3.000
AMK C57 C55 O56 120.500 3.000
AMK C55 C57 H57 108.810 3.000
AMK C55 C57 C78 109.470 3.000
AMK C55 C57 N59 111.600 3.000
AMK H57 C57 C78 108.340 3.000
AMK H57 C57 N59 108.550 3.000
AMK C78 C57 N59 110.000 3.000
AMK C57 C78 H78 108.340 3.000
AMK C57 C78 C84 111.000 3.000
AMK C57 C78 C80 111.000 3.000
AMK H78 C78 C84 108.340 3.000
AMK H78 C78 C80 108.340 3.000
AMK C84 C78 C80 111.000 3.000
AMK C78 C84 H843 109.470 3.000
AMK C78 C84 H842 109.470 3.000
AMK C78 C84 H841 109.470 3.000
AMK H843 C84 H842 109.470 3.000
AMK H843 C84 H841 109.470 3.000
AMK H842 C84 H841 109.470 3.000
AMK C78 C80 H803 109.470 3.000
AMK C78 C80 H802 109.470 3.000
AMK C78 C80 H801 109.470 3.000
AMK H803 C80 H802 109.470 3.000
AMK H803 C80 H801 109.470 3.000
AMK H802 C80 H801 109.470 3.000
AMK C57 N59 H59 118.500 3.000
AMK C57 N59 C61 121.500 3.000
AMK H59 N59 C61 120.000 3.000
AMK N59 C61 C63 116.500 3.000
AMK N59 C61 O62 123.000 3.000
AMK C63 C61 O62 120.500 3.000
AMK C61 C63 H63 108.810 3.000
AMK C61 C63 C68 109.470 3.000
AMK C61 C63 N65 109.470 3.000
AMK H63 C63 C68 108.340 3.000
AMK H63 C63 N65 109.470 3.000
AMK C68 C63 N65 109.470 3.000
AMK C63 C68 H681 109.470 3.000
AMK C63 C68 H682 109.470 3.000
AMK C63 C68 C71 111.000 3.000
AMK H681 C68 H682 107.900 3.000
AMK H681 C68 C71 109.470 3.000
AMK H682 C68 C71 109.470 3.000
AMK C68 C71 H711 109.470 3.000
AMK C68 C71 H712 109.470 3.000
AMK C68 C71 C74 109.470 3.000
AMK H711 C71 H712 107.900 3.000
AMK H711 C71 C74 109.470 3.000
AMK H712 C71 C74 109.470 3.000
AMK C71 C74 O76 118.500 3.000
AMK C71 C74 O75 118.500 3.000
AMK O76 C74 O75 123.000 3.000
AMK C63 N65 H652 120.000 3.000
AMK C63 N65 H651 120.000 3.000
AMK H652 N65 H651 120.000 3.000
AMK C51 C49 O50 120.500 3.000
AMK C51 C49 N1 116.500 3.000
AMK O50 C49 N1 123.000 3.000
AMK C49 N1 HN1 120.000 3.000
AMK C49 N1 C3 121.500 3.000
AMK HN1 N1 C3 118.500 3.000
AMK N1 C3 H3 108.550 3.000
AMK N1 C3 C36 110.000 3.000
AMK N1 C3 C5 110.000 3.000
AMK H3 C3 C36 108.340 3.000
AMK H3 C3 C5 108.340 3.000
AMK C36 C3 C5 111.000 3.000
AMK C3 C36 H361 109.470 3.000
AMK C3 C36 H362 109.470 3.000
AMK C3 C36 C39 111.000 3.000
AMK H361 C36 H362 107.900 3.000
AMK H361 C36 C39 109.470 3.000
AMK H362 C36 C39 109.470 3.000
AMK C36 C39 H39 108.340 3.000
AMK C36 C39 C45 111.000 3.000
AMK C36 C39 C41 111.000 3.000
AMK H39 C39 C45 108.340 3.000
AMK H39 C39 C41 108.340 3.000
AMK C45 C39 C41 111.000 3.000
AMK C39 C45 H453 109.470 3.000
AMK C39 C45 H452 109.470 3.000
AMK C39 C45 H451 109.470 3.000
AMK H453 C45 H452 109.470 3.000
AMK H453 C45 H451 109.470 3.000
AMK H452 C45 H451 109.470 3.000
AMK C39 C41 H413 109.470 3.000
AMK C39 C41 H412 109.470 3.000
AMK C39 C41 H411 109.470 3.000
AMK H413 C41 H412 109.470 3.000
AMK H413 C41 H411 109.470 3.000
AMK H412 C41 H411 109.470 3.000
AMK C3 C5 H5 108.340 3.000
AMK C3 C5 O7 109.470 3.000
AMK C3 C5 C9 111.000 3.000
AMK H5 C5 O7 109.470 3.000
AMK H5 C5 C9 108.340 3.000
AMK O7 C5 C9 109.470 3.000
AMK C5 O7 HO7 109.470 3.000
AMK C5 C9 H9 108.340 3.000
AMK C5 C9 C19 111.000 3.000
AMK C5 C9 C11 111.000 3.000
AMK H9 C9 C19 108.340 3.000
AMK H9 C9 C11 108.340 3.000
AMK C19 C9 C11 111.000 3.000
AMK C9 C19 H191 109.470 3.000
AMK C9 C19 H192 109.470 3.000
AMK C9 C19 C16 111.000 3.000
AMK H191 C19 H192 107.900 3.000
AMK H191 C19 C16 109.470 3.000
AMK H192 C19 C16 109.470 3.000
AMK C19 C16 H161 109.470 3.000
AMK C19 C16 H162 109.470 3.000
AMK C19 C16 C13 111.000 3.000
AMK H161 C16 H162 107.900 3.000
AMK H161 C16 C13 109.470 3.000
AMK H162 C16 C13 109.470 3.000
AMK C16 C13 H131 109.470 3.000
AMK C16 C13 H132 109.470 3.000
AMK C16 C13 C11 111.000 3.000
AMK H131 C13 H132 107.900 3.000
AMK H131 C13 C11 109.470 3.000
AMK H132 C13 C11 109.470 3.000
AMK C13 C11 H11 108.340 3.000
AMK C13 C11 C22 109.470 3.000
AMK C13 C11 C9 111.000 3.000
AMK H11 C11 C22 108.810 3.000
AMK H11 C11 C9 108.340 3.000
AMK C22 C11 C9 109.470 3.000
AMK C11 C22 O23 120.500 3.000
AMK C11 C22 N24 116.500 3.000
AMK O23 C22 N24 123.000 3.000
AMK C22 N24 H24 120.000 3.000
AMK C22 N24 C26 121.500 3.000
AMK H24 N24 C26 118.500 3.000
AMK N24 C26 H26 108.550 3.000
AMK N24 C26 C28 110.000 3.000
AMK N24 C26 C32 111.600 3.000
AMK H26 C26 C28 108.340 3.000
AMK H26 C26 C32 108.810 3.000
AMK C28 C26 C32 109.470 3.000
AMK C26 C28 H283 109.470 3.000
AMK C26 C28 H282 109.470 3.000
AMK C26 C28 H281 109.470 3.000
AMK H283 C28 H282 109.470 3.000
AMK H283 C28 H281 109.470 3.000
AMK H282 C28 H281 109.470 3.000
AMK C26 C32 O33 118.500 3.000
AMK C26 C32 O34 118.500 3.000
AMK O33 C32 O34 123.000 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
AMK CONST_1 O92 C91 N93 H931 180.000 0.000 0
AMK var_1 O92 C91 C88 C51 4.202 20.000 3
AMK var_2 C91 C88 C51 C49 -63.355 20.000 3
AMK var_3 C88 C51 N53 C55 86.998 20.000 3
AMK CONST_2 C51 N53 C55 O56 0.000 0.000 0
AMK var_4 N53 C55 C57 N59 179.951 20.000 3
AMK var_5 C55 C57 C78 C80 -179.973 20.000 3
AMK var_6 C57 C78 C84 H841 60.016 20.000 3
AMK var_7 C57 C78 C80 H801 -179.985 20.000 3
AMK var_8 C55 C57 N59 C61 -154.991 20.000 3
AMK CONST_3 C57 N59 C61 O62 0.000 0.000 0
AMK var_9 N59 C61 C63 N65 159.979 20.000 3
AMK var_10 C61 C63 C68 C71 174.993 20.000 3
AMK var_11 C63 C68 C71 C74 179.993 20.000 3
AMK var_12 C68 C71 C74 O75 -0.004 20.000 3
AMK var_13 C61 C63 N65 H651 60.013 20.000 1
AMK var_14 C88 C51 C49 N1 -60.051 20.000 3
AMK CONST_4 C51 C49 N1 C3 180.000 0.000 0
AMK var_15 C49 N1 C3 C5 -152.579 20.000 3
AMK var_16 N1 C3 C36 C39 -174.281 20.000 3
AMK var_17 C3 C36 C39 C41 65.806 20.000 3
AMK var_18 C36 C39 C45 H451 -60.008 20.000 3
AMK var_19 C36 C39 C41 H411 54.290 20.000 3
AMK var_20 N1 C3 C5 C9 59.939 20.000 3
AMK var_21 C3 C5 O7 HO7 59.994 20.000 1
AMK var_22 C3 C5 C9 C19 -63.196 20.000 3
AMK var_23 C5 C9 C11 C13 150.000 20.000 3
AMK var_24 C5 C9 C19 C16 -150.000 20.000 3
AMK var_25 C9 C19 C16 C13 30.000 20.000 3
AMK var_26 C19 C16 C13 C11 -30.000 20.000 3
AMK var_27 C16 C13 C11 C22 -120.000 20.000 3
AMK var_28 C13 C11 C22 N24 -61.467 20.000 3
AMK CONST_5 C11 C22 N24 C26 180.000 0.000 0
AMK var_29 C22 N24 C26 C32 -155.024 20.000 3
AMK var_30 N24 C26 C28 H281 59.972 20.000 3
AMK var_31 N24 C26 C32 O34 0.065 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
AMK chir_01 C3 N1 C5 C36 positiv
AMK chir_02 C5 C3 O7 C9 negativ
AMK chir_03 C9 C5 C11 C19 negativ
AMK chir_04 C11 C9 C13 C22 negativ
AMK chir_05 C26 N24 C28 C32 negativ
AMK chir_06 C39 C36 C41 C45 negativ
AMK chir_07 C51 C49 N53 C88 negativ
AMK chir_08 C57 C55 N59 C78 negativ
AMK chir_09 C63 C61 N65 C68 negativ
AMK chir_10 C78 C57 C80 C84 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
AMK plan-1 N1 0.020
AMK plan-1 C3 0.020
AMK plan-1 C49 0.020
AMK plan-1 HN1 0.020
AMK plan-2 C22 0.020
AMK plan-2 C11 0.020
AMK plan-2 O23 0.020
AMK plan-2 N24 0.020
AMK plan-2 H24 0.020
AMK plan-3 N24 0.020
AMK plan-3 C22 0.020
AMK plan-3 C26 0.020
AMK plan-3 H24 0.020
AMK plan-4 C32 0.020
AMK plan-4 C26 0.020
AMK plan-4 O33 0.020
AMK plan-4 O34 0.020
AMK plan-5 C49 0.020
AMK plan-5 N1 0.020
AMK plan-5 O50 0.020
AMK plan-5 C51 0.020
AMK plan-5 HN1 0.020
AMK plan-6 N53 0.020
AMK plan-6 C51 0.020
AMK plan-6 C55 0.020
AMK plan-6 H53 0.020
AMK plan-7 C55 0.020
AMK plan-7 N53 0.020
AMK plan-7 O56 0.020
AMK plan-7 C57 0.020
AMK plan-7 H53 0.020
AMK plan-8 N59 0.020
AMK plan-8 C57 0.020
AMK plan-8 C61 0.020
AMK plan-8 H59 0.020
AMK plan-9 C61 0.020
AMK plan-9 N59 0.020
AMK plan-9 O62 0.020
AMK plan-9 C63 0.020
AMK plan-9 H59 0.020
AMK plan-10 N65 0.020
AMK plan-10 C63 0.020
AMK plan-10 H651 0.020
AMK plan-10 H652 0.020
AMK plan-11 C74 0.020
AMK plan-11 C71 0.020
AMK plan-11 O75 0.020
AMK plan-11 O76 0.020
AMK plan-12 C91 0.020
AMK plan-12 C88 0.020
AMK plan-12 O92 0.020
AMK plan-12 N93 0.020
AMK plan-12 H932 0.020
AMK plan-12 H931 0.020
AMK plan-13 N93 0.020
AMK plan-13 C91 0.020
AMK plan-13 H931 0.020
AMK plan-13 H932 0.020
# ------------------------------------------------------
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