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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
AB6 AB6 '(2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-A' non-polymer 80 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AB6
#
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
AB6 O36 O O 0.000 0.000 0.000 0.000
AB6 C23 C C 0.000 -0.351 -0.197 1.145
AB6 C24 C CH1 0.000 0.679 -0.308 2.239
AB6 H24 H H 0.000 0.450 0.417 3.033
AB6 O28 O OH1 0.000 1.976 -0.035 1.704
AB6 H28 H H 0.000 2.176 -0.673 1.006
AB6 C25 C CH2 0.000 0.655 -1.725 2.819
AB6 H251 H H 0.000 0.968 -2.437 2.052
AB6 H252 H H 0.000 -0.359 -1.966 3.146
AB6 C26 C CH2 0.000 1.610 -1.804 4.011
AB6 H261 H H 0.000 1.296 -1.090 4.776
AB6 H262 H H 0.000 2.623 -1.561 3.682
AB6 N27 N NH2 0.000 1.587 -3.163 4.568
AB6 H272 H H 0.000 0.995 -3.875 4.157
AB6 H271 H H 0.000 2.164 -3.398 5.368
AB6 N12 N NH1 0.000 -1.661 -0.314 1.438
AB6 H5 H H 0.000 -1.953 -0.477 2.391
AB6 C12 C CH1 0.000 -2.661 -0.205 0.374
AB6 H12 H H 0.000 -2.261 -0.642 -0.552
AB6 C62 C CH1 0.000 -3.929 -0.956 0.787
AB6 H62 H H 0.000 -4.329 -0.519 1.712
AB6 O62 O O2 0.000 -3.616 -2.333 1.007
AB6 C29 C CH2 0.000 -4.524 -2.809 2.001
AB6 H291 H H 0.000 -5.549 -2.696 1.641
AB6 H292 H H 0.000 -4.396 -2.229 2.918
AB6 C30 C CH2 0.000 -4.242 -4.286 2.286
AB6 H301 H H 0.000 -4.285 -4.851 1.352
AB6 H302 H H 0.000 -4.992 -4.672 2.979
AB6 N31 N NH1 0.000 -2.906 -4.422 2.881
AB6 H31 H H 0.000 -2.256 -3.675 3.082
AB6 C35 C CH2 0.000 -2.698 -5.856 3.128
AB6 H11A H H 0.000 -2.762 -6.400 2.183
AB6 H12A H H 0.000 -3.468 -6.223 3.810
AB6 C33 C CH2 0.000 -1.318 -6.071 3.751
AB6 H331 H H 0.000 -1.256 -5.526 4.695
AB6 H332 H H 0.000 -0.549 -5.703 3.068
AB6 C34 C CH2 0.000 -1.102 -7.564 4.008
AB6 H341 H H 0.000 -1.165 -8.108 3.063
AB6 H342 H H 0.000 -1.872 -7.931 4.690
AB6 N35 N NH2 0.000 0.223 -7.772 4.607
AB6 H352 H H 0.000 0.943 -8.271 4.097
AB6 H351 H H 0.000 0.427 -7.417 5.534
AB6 C52 C CH1 0.000 -4.974 -0.842 -0.325
AB6 H52 H H 0.000 -4.574 -1.279 -1.250
AB6 O52 O OH1 0.000 -6.158 -1.544 0.060
AB6 H1 H H 0.000 -6.771 -1.576 -0.687
AB6 C42 C CH1 0.000 -5.310 0.632 -0.561
AB6 H42 H H 0.000 -5.710 1.070 0.365
AB6 C32 C CH1 0.000 -4.042 1.384 -0.974
AB6 H32 H H 0.000 -3.642 0.947 -1.899
AB6 N32 N NH2 0.000 -4.364 2.799 -1.200
AB6 H322 H H 0.000 -5.329 3.109 -1.211
AB6 H321 H H 0.000 -3.624 3.475 -1.346
AB6 C22 C CH2 0.000 -2.997 1.270 0.137
AB6 H222 H H 0.000 -3.394 1.705 1.056
AB6 H221 H H 0.000 -2.093 1.807 -0.158
AB6 O11 O O2 0.000 -6.286 0.739 -1.598
AB6 C11 C CH1 0.000 -7.564 0.779 -0.961
AB6 H11 H H 0.000 -7.607 0.008 -0.179
AB6 O51 O O2 0.000 -7.759 2.063 -0.372
AB6 C51 C CH1 0.000 -7.520 3.042 -1.381
AB6 H51 H H 0.000 -6.540 2.858 -1.843
AB6 C61 C CH2 0.000 -7.531 4.436 -0.749
AB6 H611 H H 0.000 -8.470 4.584 -0.212
AB6 H612 H H 0.000 -7.439 5.191 -1.533
AB6 O61 O OH1 0.000 -6.436 4.556 0.161
AB6 H61 H H 0.000 -6.444 5.437 0.560
AB6 C41 C CH1 0.000 -8.610 2.961 -2.450
AB6 H41 H H 0.000 -9.593 3.121 -1.986
AB6 O41 O OH1 0.000 -8.381 3.962 -3.444
AB6 H2 H H 0.000 -8.401 4.836 -3.031
AB6 C31 C CH1 0.000 -8.570 1.573 -3.101
AB6 H3 H H 0.000 -7.629 1.451 -3.654
AB6 O31 O OH1 0.000 -9.675 1.431 -3.996
AB6 H4 H H 0.000 -9.621 2.109 -4.683
AB6 C21 C CH1 0.000 -8.659 0.514 -1.998
AB6 H21 H H 0.000 -9.644 0.568 -1.514
AB6 N21 N NH2 0.000 -8.469 -0.820 -2.581
AB6 H212 H H 0.000 -8.311 -0.926 -3.576
AB6 H211 H H 0.000 -8.497 -1.644 -1.992
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
AB6 O36 n/a C23 START
AB6 C23 O36 N12 .
AB6 C24 C23 C25 .
AB6 H24 C24 . .
AB6 O28 C24 H28 .
AB6 H28 O28 . .
AB6 C25 C24 C26 .
AB6 H251 C25 . .
AB6 H252 C25 . .
AB6 C26 C25 N27 .
AB6 H261 C26 . .
AB6 H262 C26 . .
AB6 N27 C26 H271 .
AB6 H272 N27 . .
AB6 H271 N27 . .
AB6 N12 C23 C12 .
AB6 H5 N12 . .
AB6 C12 N12 C62 .
AB6 H12 C12 . .
AB6 C62 C12 C52 .
AB6 H62 C62 . .
AB6 O62 C62 C29 .
AB6 C29 O62 C30 .
AB6 H291 C29 . .
AB6 H292 C29 . .
AB6 C30 C29 N31 .
AB6 H301 C30 . .
AB6 H302 C30 . .
AB6 N31 C30 C35 .
AB6 H31 N31 . .
AB6 C35 N31 C33 .
AB6 H11A C35 . .
AB6 H12A C35 . .
AB6 C33 C35 C34 .
AB6 H331 C33 . .
AB6 H332 C33 . .
AB6 C34 C33 N35 .
AB6 H341 C34 . .
AB6 H342 C34 . .
AB6 N35 C34 H351 .
AB6 H352 N35 . .
AB6 H351 N35 . .
AB6 C52 C62 C42 .
AB6 H52 C52 . .
AB6 O52 C52 H1 .
AB6 H1 O52 . .
AB6 C42 C52 O11 .
AB6 H42 C42 . .
AB6 C32 C42 C22 .
AB6 H32 C32 . .
AB6 N32 C32 H321 .
AB6 H322 N32 . .
AB6 H321 N32 . .
AB6 C22 C32 H221 .
AB6 H222 C22 . .
AB6 H221 C22 . .
AB6 O11 C42 C11 .
AB6 C11 O11 O51 .
AB6 H11 C11 . .
AB6 O51 C11 C51 .
AB6 C51 O51 C41 .
AB6 H51 C51 . .
AB6 C61 C51 O61 .
AB6 H611 C61 . .
AB6 H612 C61 . .
AB6 O61 C61 H61 .
AB6 H61 O61 . .
AB6 C41 C51 C31 .
AB6 H41 C41 . .
AB6 O41 C41 H2 .
AB6 H2 O41 . .
AB6 C31 C41 C21 .
AB6 H3 C31 . .
AB6 O31 C31 H4 .
AB6 H4 O31 . .
AB6 C21 C31 N21 .
AB6 H21 C21 . .
AB6 N21 C21 H211 .
AB6 H212 N21 . .
AB6 H211 N21 . END
AB6 C11 C21 . ADD
AB6 C12 C22 . 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
AB6 C11 C21 single 1.524 0.020
AB6 C11 O11 single 1.426 0.020
AB6 O51 C11 single 1.426 0.020
AB6 H11 C11 single 1.099 0.020
AB6 C12 C22 single 1.524 0.020
AB6 C12 N12 single 1.450 0.020
AB6 C62 C12 single 1.524 0.020
AB6 H12 C12 single 1.099 0.020
AB6 C21 C31 single 1.524 0.020
AB6 N21 C21 single 1.450 0.020
AB6 H21 C21 single 1.099 0.020
AB6 C22 C32 single 1.524 0.020
AB6 H221 C22 single 1.092 0.020
AB6 H222 C22 single 1.092 0.020
AB6 C24 C23 single 1.500 0.020
AB6 N12 C23 single 1.330 0.020
AB6 C23 O36 double 1.220 0.020
AB6 C25 C24 single 1.524 0.020
AB6 O28 C24 single 1.432 0.020
AB6 H24 C24 single 1.099 0.020
AB6 C26 C25 single 1.524 0.020
AB6 H251 C25 single 1.092 0.020
AB6 H252 C25 single 1.092 0.020
AB6 N27 C26 single 1.450 0.020
AB6 H261 C26 single 1.092 0.020
AB6 H262 C26 single 1.092 0.020
AB6 C30 C29 single 1.524 0.020
AB6 C29 O62 single 1.426 0.020
AB6 H291 C29 single 1.092 0.020
AB6 H292 C29 single 1.092 0.020
AB6 N31 C30 single 1.450 0.020
AB6 H301 C30 single 1.092 0.020
AB6 H302 C30 single 1.092 0.020
AB6 O31 C31 single 1.432 0.020
AB6 C31 C41 single 1.524 0.020
AB6 H3 C31 single 1.099 0.020
AB6 N32 C32 single 1.450 0.020
AB6 C32 C42 single 1.524 0.020
AB6 H32 C32 single 1.099 0.020
AB6 C34 C33 single 1.524 0.020
AB6 C33 C35 single 1.524 0.020
AB6 H331 C33 single 1.092 0.020
AB6 H332 C33 single 1.092 0.020
AB6 N35 C34 single 1.450 0.020
AB6 H341 C34 single 1.092 0.020
AB6 H342 C34 single 1.092 0.020
AB6 O11 C42 single 1.426 0.020
AB6 H211 N21 single 1.010 0.020
AB6 H212 N21 single 1.010 0.020
AB6 H4 O31 single 0.967 0.020
AB6 O41 C41 single 1.432 0.020
AB6 C41 C51 single 1.524 0.020
AB6 H41 C41 single 1.099 0.020
AB6 H2 O41 single 0.967 0.020
AB6 C51 O51 single 1.426 0.020
AB6 C61 C51 single 1.524 0.020
AB6 H51 C51 single 1.099 0.020
AB6 O61 C61 single 1.432 0.020
AB6 H611 C61 single 1.092 0.020
AB6 H612 C61 single 1.092 0.020
AB6 H61 O61 single 0.967 0.020
AB6 H5 N12 single 1.010 0.020
AB6 H321 N32 single 1.010 0.020
AB6 H322 N32 single 1.010 0.020
AB6 C42 C52 single 1.524 0.020
AB6 H42 C42 single 1.099 0.020
AB6 O52 C52 single 1.432 0.020
AB6 C52 C62 single 1.524 0.020
AB6 H52 C52 single 1.099 0.020
AB6 H1 O52 single 0.967 0.020
AB6 O62 C62 single 1.426 0.020
AB6 H62 C62 single 1.099 0.020
AB6 C35 N31 single 1.450 0.020
AB6 H31 N31 single 1.010 0.020
AB6 H11A C35 single 1.092 0.020
AB6 H12A C35 single 1.092 0.020
AB6 H351 N35 single 1.010 0.020
AB6 H352 N35 single 1.010 0.020
AB6 H271 N27 single 1.010 0.020
AB6 H272 N27 single 1.010 0.020
AB6 H28 O28 single 0.967 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
AB6 O36 C23 C24 120.500 3.000
AB6 O36 C23 N12 123.000 3.000
AB6 C24 C23 N12 116.500 3.000
AB6 C23 C24 H24 108.810 3.000
AB6 C23 C24 O28 109.470 3.000
AB6 C23 C24 C25 109.470 3.000
AB6 H24 C24 O28 109.470 3.000
AB6 H24 C24 C25 108.340 3.000
AB6 O28 C24 C25 109.470 3.000
AB6 C24 O28 H28 109.470 3.000
AB6 C24 C25 H251 109.470 3.000
AB6 C24 C25 H252 109.470 3.000
AB6 C24 C25 C26 111.000 3.000
AB6 H251 C25 H252 107.900 3.000
AB6 H251 C25 C26 109.470 3.000
AB6 H252 C25 C26 109.470 3.000
AB6 C25 C26 H261 109.470 3.000
AB6 C25 C26 H262 109.470 3.000
AB6 C25 C26 N27 109.470 3.000
AB6 H261 C26 H262 107.900 3.000
AB6 H261 C26 N27 109.470 3.000
AB6 H262 C26 N27 109.470 3.000
AB6 C26 N27 H272 120.000 3.000
AB6 C26 N27 H271 120.000 3.000
AB6 H272 N27 H271 120.000 3.000
AB6 C23 N12 H5 120.000 3.000
AB6 C23 N12 C12 121.500 3.000
AB6 H5 N12 C12 118.500 3.000
AB6 N12 C12 H12 108.550 3.000
AB6 N12 C12 C62 110.000 3.000
AB6 N12 C12 C22 110.000 3.000
AB6 H12 C12 C62 108.340 3.000
AB6 H12 C12 C22 108.340 3.000
AB6 C62 C12 C22 111.000 3.000
AB6 C12 C62 H62 108.340 3.000
AB6 C12 C62 O62 109.470 3.000
AB6 C12 C62 C52 111.000 3.000
AB6 H62 C62 O62 109.470 3.000
AB6 H62 C62 C52 108.340 3.000
AB6 O62 C62 C52 109.470 3.000
AB6 C62 O62 C29 111.800 3.000
AB6 O62 C29 H291 109.470 3.000
AB6 O62 C29 H292 109.470 3.000
AB6 O62 C29 C30 109.470 3.000
AB6 H291 C29 H292 107.900 3.000
AB6 H291 C29 C30 109.470 3.000
AB6 H292 C29 C30 109.470 3.000
AB6 C29 C30 H301 109.470 3.000
AB6 C29 C30 H302 109.470 3.000
AB6 C29 C30 N31 112.000 3.000
AB6 H301 C30 H302 107.900 3.000
AB6 H301 C30 N31 109.470 3.000
AB6 H302 C30 N31 109.470 3.000
AB6 C30 N31 H31 118.500 3.000
AB6 C30 N31 C35 120.000 3.000
AB6 H31 N31 C35 118.500 3.000
AB6 N31 C35 H11A 109.470 3.000
AB6 N31 C35 H12A 109.470 3.000
AB6 N31 C35 C33 112.000 3.000
AB6 H11A C35 H12A 107.900 3.000
AB6 H11A C35 C33 109.470 3.000
AB6 H12A C35 C33 109.470 3.000
AB6 C35 C33 H331 109.470 3.000
AB6 C35 C33 H332 109.470 3.000
AB6 C35 C33 C34 111.000 3.000
AB6 H331 C33 H332 107.900 3.000
AB6 H331 C33 C34 109.470 3.000
AB6 H332 C33 C34 109.470 3.000
AB6 C33 C34 H341 109.470 3.000
AB6 C33 C34 H342 109.470 3.000
AB6 C33 C34 N35 109.470 3.000
AB6 H341 C34 H342 107.900 3.000
AB6 H341 C34 N35 109.470 3.000
AB6 H342 C34 N35 109.470 3.000
AB6 C34 N35 H352 120.000 3.000
AB6 C34 N35 H351 120.000 3.000
AB6 H352 N35 H351 120.000 3.000
AB6 C62 C52 H52 108.340 3.000
AB6 C62 C52 O52 109.470 3.000
AB6 C62 C52 C42 111.000 3.000
AB6 H52 C52 O52 109.470 3.000
AB6 H52 C52 C42 108.340 3.000
AB6 O52 C52 C42 109.470 3.000
AB6 C52 O52 H1 109.470 3.000
AB6 C52 C42 H42 108.340 3.000
AB6 C52 C42 C32 111.000 3.000
AB6 C52 C42 O11 109.470 3.000
AB6 H42 C42 C32 108.340 3.000
AB6 H42 C42 O11 109.470 3.000
AB6 C32 C42 O11 109.470 3.000
AB6 C42 C32 H32 108.340 3.000
AB6 C42 C32 N32 109.470 3.000
AB6 C42 C32 C22 111.000 3.000
AB6 H32 C32 N32 109.470 3.000
AB6 H32 C32 C22 108.340 3.000
AB6 N32 C32 C22 109.470 3.000
AB6 C32 N32 H322 120.000 3.000
AB6 C32 N32 H321 120.000 3.000
AB6 H322 N32 H321 120.000 3.000
AB6 C32 C22 H222 109.470 3.000
AB6 C32 C22 H221 109.470 3.000
AB6 C32 C22 C12 111.000 3.000
AB6 H222 C22 H221 107.900 3.000
AB6 H222 C22 C12 109.470 3.000
AB6 H221 C22 C12 109.470 3.000
AB6 C42 O11 C11 111.800 3.000
AB6 O11 C11 H11 109.470 3.000
AB6 O11 C11 O51 109.470 3.000
AB6 O11 C11 C21 109.470 3.000
AB6 H11 C11 O51 109.470 3.000
AB6 H11 C11 C21 108.340 3.000
AB6 O51 C11 C21 109.470 3.000
AB6 C11 O51 C51 111.800 3.000
AB6 O51 C51 H51 109.470 3.000
AB6 O51 C51 C61 109.470 3.000
AB6 O51 C51 C41 109.470 3.000
AB6 H51 C51 C61 108.340 3.000
AB6 H51 C51 C41 108.340 3.000
AB6 C61 C51 C41 111.000 3.000
AB6 C51 C61 H611 109.470 3.000
AB6 C51 C61 H612 109.470 3.000
AB6 C51 C61 O61 109.470 3.000
AB6 H611 C61 H612 107.900 3.000
AB6 H611 C61 O61 109.470 3.000
AB6 H612 C61 O61 109.470 3.000
AB6 C61 O61 H61 109.470 3.000
AB6 C51 C41 H41 108.340 3.000
AB6 C51 C41 O41 109.470 3.000
AB6 C51 C41 C31 111.000 3.000
AB6 H41 C41 O41 109.470 3.000
AB6 H41 C41 C31 108.340 3.000
AB6 O41 C41 C31 109.470 3.000
AB6 C41 O41 H2 109.470 3.000
AB6 C41 C31 H3 108.340 3.000
AB6 C41 C31 O31 109.470 3.000
AB6 C41 C31 C21 111.000 3.000
AB6 H3 C31 O31 109.470 3.000
AB6 H3 C31 C21 108.340 3.000
AB6 O31 C31 C21 109.470 3.000
AB6 C31 O31 H4 109.470 3.000
AB6 C31 C21 H21 108.340 3.000
AB6 C31 C21 N21 109.470 3.000
AB6 C31 C21 C11 111.000 3.000
AB6 H21 C21 N21 109.470 3.000
AB6 H21 C21 C11 108.340 3.000
AB6 N21 C21 C11 109.470 3.000
AB6 C21 N21 H212 120.000 3.000
AB6 C21 N21 H211 120.000 3.000
AB6 H212 N21 H211 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
AB6 var_1 O36 C23 C24 C25 -115.023 20.000 3
AB6 var_2 C23 C24 O28 H28 -59.953 20.000 1
AB6 var_3 C23 C24 C25 C26 -174.996 20.000 3
AB6 var_4 C24 C25 C26 N27 -179.995 20.000 3
AB6 var_5 C25 C26 N27 H271 179.977 20.000 1
AB6 CONST_1 O36 C23 N12 C12 0.000 0.000 0
AB6 var_6 C23 N12 C12 C62 154.982 20.000 3
AB6 var_7 N12 C12 C22 C32 180.000 20.000 3
AB6 var_8 N12 C12 C62 C52 180.000 20.000 3
AB6 var_9 C12 C62 O62 C29 150.019 20.000 1
AB6 var_10 C62 O62 C29 C30 179.994 20.000 1
AB6 var_11 O62 C29 C30 N31 64.964 20.000 3
AB6 var_12 C29 C30 N31 C35 -179.965 20.000 3
AB6 var_13 C30 N31 C35 C33 179.998 20.000 3
AB6 var_14 N31 C35 C33 C34 179.986 20.000 3
AB6 var_15 C35 C33 C34 N35 -179.990 20.000 3
AB6 var_16 C33 C34 N35 H351 66.201 20.000 1
AB6 var_17 C12 C62 C52 C42 -60.000 20.000 3
AB6 var_18 C62 C52 O52 H1 -172.258 20.000 1
AB6 var_19 C62 C52 C42 O11 180.000 20.000 3
AB6 var_20 C52 C42 C32 C22 -60.000 20.000 3
AB6 var_21 C42 C32 N32 H321 170.932 20.000 1
AB6 var_22 C42 C32 C22 C12 60.000 20.000 3
AB6 var_23 C52 C42 O11 C11 93.681 20.000 1
AB6 var_24 C42 O11 C11 O51 74.842 20.000 1
AB6 var_25 O11 C11 C21 C31 -60.000 20.000 3
AB6 var_26 O11 C11 O51 C51 60.000 20.000 1
AB6 var_27 C11 O51 C51 C41 60.000 20.000 1
AB6 var_28 O51 C51 C61 O61 65.041 20.000 3
AB6 var_29 C51 C61 O61 H61 -179.970 20.000 1
AB6 var_30 O51 C51 C41 C31 -60.000 20.000 3
AB6 var_31 C51 C41 O41 H2 -60.024 20.000 1
AB6 var_32 C51 C41 C31 C21 60.000 20.000 3
AB6 var_33 C41 C31 O31 H4 59.985 20.000 1
AB6 var_34 C41 C31 C21 N21 180.000 20.000 3
AB6 var_35 C31 C21 N21 H211 179.969 20.000 1
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
AB6 chir_01 C11 C21 O11 O51 negativ
AB6 chir_02 C12 C22 N12 C62 negativ
AB6 chir_03 C21 C11 C31 N21 negativ
AB6 chir_04 C24 C23 C25 O28 negativ
AB6 chir_05 C31 C21 O31 C41 negativ
AB6 chir_06 C32 C22 N32 C42 positiv
AB6 chir_07 C41 C31 O41 C51 positiv
AB6 chir_08 C51 C41 O51 C61 positiv
AB6 chir_09 C42 C32 O11 C52 negativ
AB6 chir_10 C52 C42 O52 C62 positiv
AB6 chir_11 C62 C12 C52 O62 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
AB6 plan-1 C23 0.020
AB6 plan-1 C24 0.020
AB6 plan-1 N12 0.020
AB6 plan-1 O36 0.020
AB6 plan-1 H5 0.020
AB6 plan-2 N21 0.020
AB6 plan-2 C21 0.020
AB6 plan-2 H211 0.020
AB6 plan-2 H212 0.020
AB6 plan-3 N12 0.020
AB6 plan-3 C12 0.020
AB6 plan-3 C23 0.020
AB6 plan-3 H5 0.020
AB6 plan-4 N32 0.020
AB6 plan-4 C32 0.020
AB6 plan-4 H321 0.020
AB6 plan-4 H322 0.020
AB6 plan-5 N31 0.020
AB6 plan-5 C30 0.020
AB6 plan-5 C35 0.020
AB6 plan-5 H31 0.020
AB6 plan-6 N35 0.020
AB6 plan-6 C34 0.020
AB6 plan-6 H351 0.020
AB6 plan-6 H352 0.020
AB6 plan-7 N27 0.020
AB6 plan-7 C26 0.020
AB6 plan-7 H271 0.020
AB6 plan-7 H272 0.020
# ------------------------------------------------------
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