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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
AGH AGH 'N-{(1S,2R,3S)-1-[(ALPHA-D-GALACTOPYR' non-polymer 159 60 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AGH
#
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
AGH OAA O O 0.000 0.000 0.000 0.000
AGH CAA C C 0.000 -0.670 -0.189 -0.993
AGH N2 N NH1 0.000 -0.171 0.108 -2.208
AGH HN2 H H 0.000 -0.729 -0.048 -3.035
AGH C2 C CH1 0.000 1.182 0.657 -2.331
AGH H2 H H 0.000 1.389 1.314 -1.474
AGH C3 C CH1 0.000 1.290 1.463 -3.628
AGH H5 H H 0.000 0.987 0.833 -4.476
AGH O3 O OH1 0.000 2.640 1.891 -3.811
AGH HO3 H H 0.000 2.932 2.379 -3.029
AGH C4 C CH1 0.000 0.374 2.685 -3.548
AGH H6 H H 0.000 0.676 3.315 -2.699
AGH O4 O OH1 0.000 -0.977 2.255 -3.364
AGH HO4 H H 0.000 -1.243 1.702 -4.111
AGH C5 C CH2 0.000 0.482 3.490 -4.845
AGH H51 H H 0.000 0.098 2.893 -5.675
AGH H52 H H 0.000 1.528 3.740 -5.031
AGH C6 C CH2 0.000 -0.337 4.775 -4.717
AGH H61 H H 0.000 0.047 5.369 -3.885
AGH H62 H H 0.000 -1.383 4.523 -4.530
AGH C7 C CH2 0.000 -0.229 5.580 -6.013
AGH H71 H H 0.000 -0.612 4.984 -6.844
AGH H72 H H 0.000 0.818 5.831 -6.199
AGH C8 C CH2 0.000 -1.048 6.866 -5.886
AGH H81 H H 0.000 -0.664 7.460 -5.054
AGH H82 H H 0.000 -2.094 6.613 -5.699
AGH C9 C CH2 0.000 -0.940 7.671 -7.182
AGH H91 H H 0.000 -1.323 7.075 -8.013
AGH H92 H H 0.000 0.107 7.921 -7.368
AGH C10 C CH2 0.000 -1.759 8.957 -7.054
AGH H101 H H 0.000 -1.375 9.552 -6.223
AGH H102 H H 0.000 -2.805 8.705 -6.867
AGH C11 C CH2 0.000 -1.650 9.761 -8.351
AGH H111 H H 0.000 -2.034 9.165 -9.182
AGH H112 H H 0.000 -0.604 10.012 -8.538
AGH C12 C CH2 0.000 -2.470 11.047 -8.223
AGH H121 H H 0.000 -2.085 11.642 -7.392
AGH H122 H H 0.000 -3.516 10.795 -8.036
AGH C13 C CH2 0.000 -2.361 11.851 -9.521
AGH H131 H H 0.000 -2.745 11.255 -10.351
AGH H132 H H 0.000 -1.315 12.102 -9.707
AGH C14 C CH2 0.000 -3.180 13.138 -9.392
AGH H141 H H 0.000 -2.797 13.732 -8.561
AGH H142 H H 0.000 -4.226 12.886 -9.206
AGH C15 C CH2 0.000 -3.072 13.942 -10.689
AGH H151 H H 0.000 -3.454 13.346 -11.520
AGH H152 H H 0.000 -2.025 14.193 -10.874
AGH C16 C CH2 0.000 -3.891 15.228 -10.562
AGH H161 H H 0.000 -3.508 15.822 -9.729
AGH H162 H H 0.000 -4.937 14.975 -10.375
AGH C17 C CH2 0.000 -3.783 16.033 -11.858
AGH H171 H H 0.000 -4.166 15.437 -12.689
AGH H172 H H 0.000 -2.736 16.284 -12.044
AGH C18 C CH3 0.000 -4.602 17.319 -11.730
AGH H183 H H 0.000 -4.231 17.899 -10.924
AGH H182 H H 0.000 -4.529 17.879 -12.627
AGH H181 H H 0.000 -5.618 17.078 -11.549
AGH C1 C CH2 0.000 2.198 -0.487 -2.354
AGH H11 H H 0.000 2.067 -1.107 -1.465
AGH H12 H H 0.000 3.209 -0.075 -2.364
AGH O1A O O2 0.000 1.994 -1.280 -3.525
AGH C1A C CH1 0.000 2.967 -2.326 -3.489
AGH H1A H H 0.000 3.961 -1.894 -3.306
AGH C2A C CH1 0.000 2.972 -3.062 -4.831
AGH H2A H H 0.000 3.703 -3.882 -4.798
AGH O2A O OH1 0.000 3.322 -2.150 -5.874
AGH H4 H H 0.000 4.204 -1.792 -5.706
AGH C3A C CH1 0.000 1.576 -3.631 -5.096
AGH H3A H H 0.000 0.861 -2.807 -5.234
AGH O3A O OH1 0.000 1.600 -4.446 -6.270
AGH H3 H H 0.000 1.865 -3.909 -7.029
AGH C4A C CH1 0.000 1.156 -4.479 -3.889
AGH H4A H H 0.000 0.113 -4.801 -4.011
AGH O4A O OH1 0.000 2.002 -5.626 -3.792
AGH H1 H H 0.000 1.918 -6.157 -4.596
AGH C5M C CH1 0.000 1.287 -3.637 -2.619
AGH H5M H H 0.000 0.652 -2.744 -2.705
AGH C6A C CH2 0.000 0.839 -4.466 -1.413
AGH H6A1 H H 0.000 1.524 -5.304 -1.273
AGH H6A2 H H 0.000 -0.170 -4.847 -1.589
AGH O5A O OH1 0.000 0.843 -3.645 -0.243
AGH H5A H H 0.000 0.559 -4.168 0.519
AGH O6A O O2 0.000 2.645 -3.238 -2.440
AGH CAB C CH2 0.000 -2.061 -0.754 -0.867
AGH HAB1 H H 0.000 -2.121 -1.697 -1.415
AGH HAB2 H H 0.000 -2.780 -0.046 -1.283
AGH CAC C CH2 0.000 -2.381 -1.000 0.609
AGH HAC1 H H 0.000 -2.319 -0.056 1.156
AGH HAC2 H H 0.000 -1.660 -1.707 1.024
AGH CAD C CH2 0.000 -3.794 -1.574 0.736
AGH HAD1 H H 0.000 -3.854 -2.516 0.189
AGH HAD2 H H 0.000 -4.513 -0.866 0.320
AGH CAE C CH2 0.000 -4.113 -1.819 2.213
AGH HAE1 H H 0.000 -4.051 -0.875 2.759
AGH HAE2 H H 0.000 -3.392 -2.526 2.628
AGH CAF C CH2 0.000 -5.526 -2.393 2.340
AGH HAF1 H H 0.000 -5.586 -3.335 1.792
AGH HAF2 H H 0.000 -6.245 -1.685 1.923
AGH CAG C CH2 0.000 -5.845 -2.638 3.816
AGH HAG1 H H 0.000 -5.783 -1.694 4.363
AGH HAG2 H H 0.000 -5.124 -3.345 4.232
AGH CAH C CH2 0.000 -7.258 -3.212 3.944
AGH HAH1 H H 0.000 -7.318 -4.154 3.396
AGH HAH2 H H 0.000 -7.977 -2.504 3.527
AGH CAI C CH2 0.000 -7.577 -3.457 5.420
AGH HAI1 H H 0.000 -7.515 -2.513 5.967
AGH HAI2 H H 0.000 -6.856 -4.164 5.835
AGH CAJ C CH2 0.000 -8.989 -4.031 5.547
AGH HAJ1 H H 0.000 -9.049 -4.973 4.999
AGH HAJ2 H H 0.000 -9.708 -3.322 5.131
AGH CAK C CH2 0.000 -9.309 -4.276 7.023
AGH HAK1 H H 0.000 -9.248 -3.333 7.569
AGH HAK2 H H 0.000 -8.588 -4.983 7.438
AGH CAL C CH2 0.000 -10.721 -4.851 7.151
AGH HAL1 H H 0.000 -10.780 -5.793 6.603
AGH HAL2 H H 0.000 -11.440 -4.143 6.734
AGH CAM C CH2 0.000 -11.041 -5.096 8.627
AGH HAM1 H H 0.000 -10.979 -4.153 9.173
AGH HAM2 H H 0.000 -10.320 -5.804 9.042
AGH CAN C CH2 0.000 -12.453 -5.670 8.754
AGH HAN1 H H 0.000 -12.513 -6.613 8.206
AGH HAN2 H H 0.000 -13.172 -4.962 8.337
AGH CAO C CH2 0.000 -12.772 -5.915 10.230
AGH HAO1 H H 0.000 -12.711 -4.972 10.777
AGH HAO2 H H 0.000 -12.052 -6.623 10.646
AGH CAP C CH2 0.000 -14.185 -6.489 10.358
AGH HAP1 H H 0.000 -14.245 -7.432 9.810
AGH HAP2 H H 0.000 -14.904 -5.781 9.941
AGH CAQ C CH2 0.000 -14.504 -6.734 11.834
AGH HAQ1 H H 0.000 -14.443 -5.791 12.381
AGH HAQ2 H H 0.000 -13.784 -7.442 12.249
AGH CAR C CH2 0.000 -15.917 -7.308 11.961
AGH HAR1 H H 0.000 -15.977 -8.251 11.413
AGH HAR2 H H 0.000 -16.636 -6.600 11.545
AGH CAS C CH2 0.000 -16.236 -7.553 13.438
AGH HAS1 H H 0.000 -16.175 -6.610 13.984
AGH HAS2 H H 0.000 -15.516 -8.261 13.853
AGH CAT C CH2 0.000 -17.649 -8.127 13.565
AGH HAT1 H H 0.000 -17.709 -9.070 13.017
AGH HAT2 H H 0.000 -18.368 -7.419 13.148
AGH CAU C CH2 0.000 -17.969 -8.373 15.041
AGH HAU1 H H 0.000 -17.908 -7.429 15.587
AGH HAU2 H H 0.000 -17.248 -9.080 15.456
AGH CAV C CH2 0.000 -19.380 -8.947 15.169
AGH HAV1 H H 0.000 -19.440 -9.890 14.621
AGH HAV2 H H 0.000 -20.100 -8.239 14.751
AGH CAW C CH2 0.000 -19.701 -9.192 16.644
AGH HAW1 H H 0.000 -19.640 -8.248 17.190
AGH HAW2 H H 0.000 -18.980 -9.898 17.060
AGH CAX C CH2 0.000 -21.113 -9.766 16.772
AGH HAX1 H H 0.000 -21.172 -10.709 16.224
AGH HAX2 H H 0.000 -21.833 -9.059 16.355
AGH CAY C CH2 0.000 -21.432 -10.011 18.248
AGH HAY1 H H 0.000 -21.371 -9.068 18.795
AGH HAY2 H H 0.000 -20.712 -10.719 18.663
AGH CAZ C CH3 0.000 -22.845 -10.585 18.375
AGH HAZ3 H H 0.000 -22.907 -11.502 17.845
AGH HAZ2 H H 0.000 -23.070 -10.756 19.397
AGH HAZ1 H H 0.000 -23.547 -9.900 17.973
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
AGH OAA n/a CAA START
AGH CAA OAA CAB .
AGH N2 CAA C2 .
AGH HN2 N2 . .
AGH C2 N2 C1 .
AGH H2 C2 . .
AGH C3 C2 C4 .
AGH H5 C3 . .
AGH O3 C3 HO3 .
AGH HO3 O3 . .
AGH C4 C3 C5 .
AGH H6 C4 . .
AGH O4 C4 HO4 .
AGH HO4 O4 . .
AGH C5 C4 C6 .
AGH H51 C5 . .
AGH H52 C5 . .
AGH C6 C5 C7 .
AGH H61 C6 . .
AGH H62 C6 . .
AGH C7 C6 C8 .
AGH H71 C7 . .
AGH H72 C7 . .
AGH C8 C7 C9 .
AGH H81 C8 . .
AGH H82 C8 . .
AGH C9 C8 C10 .
AGH H91 C9 . .
AGH H92 C9 . .
AGH C10 C9 C11 .
AGH H101 C10 . .
AGH H102 C10 . .
AGH C11 C10 C12 .
AGH H111 C11 . .
AGH H112 C11 . .
AGH C12 C11 C13 .
AGH H121 C12 . .
AGH H122 C12 . .
AGH C13 C12 C14 .
AGH H131 C13 . .
AGH H132 C13 . .
AGH C14 C13 C15 .
AGH H141 C14 . .
AGH H142 C14 . .
AGH C15 C14 C16 .
AGH H151 C15 . .
AGH H152 C15 . .
AGH C16 C15 C17 .
AGH H161 C16 . .
AGH H162 C16 . .
AGH C17 C16 C18 .
AGH H171 C17 . .
AGH H172 C17 . .
AGH C18 C17 H181 .
AGH H183 C18 . .
AGH H182 C18 . .
AGH H181 C18 . .
AGH C1 C2 O1A .
AGH H11 C1 . .
AGH H12 C1 . .
AGH O1A C1 C1A .
AGH C1A O1A C2A .
AGH H1A C1A . .
AGH C2A C1A C3A .
AGH H2A C2A . .
AGH O2A C2A H4 .
AGH H4 O2A . .
AGH C3A C2A C4A .
AGH H3A C3A . .
AGH O3A C3A H3 .
AGH H3 O3A . .
AGH C4A C3A C5M .
AGH H4A C4A . .
AGH O4A C4A H1 .
AGH H1 O4A . .
AGH C5M C4A O6A .
AGH H5M C5M . .
AGH C6A C5M O5A .
AGH H6A1 C6A . .
AGH H6A2 C6A . .
AGH O5A C6A H5A .
AGH H5A O5A . .
AGH O6A C5M . .
AGH CAB CAA CAC .
AGH HAB1 CAB . .
AGH HAB2 CAB . .
AGH CAC CAB CAD .
AGH HAC1 CAC . .
AGH HAC2 CAC . .
AGH CAD CAC CAE .
AGH HAD1 CAD . .
AGH HAD2 CAD . .
AGH CAE CAD CAF .
AGH HAE1 CAE . .
AGH HAE2 CAE . .
AGH CAF CAE CAG .
AGH HAF1 CAF . .
AGH HAF2 CAF . .
AGH CAG CAF CAH .
AGH HAG1 CAG . .
AGH HAG2 CAG . .
AGH CAH CAG CAI .
AGH HAH1 CAH . .
AGH HAH2 CAH . .
AGH CAI CAH CAJ .
AGH HAI1 CAI . .
AGH HAI2 CAI . .
AGH CAJ CAI CAK .
AGH HAJ1 CAJ . .
AGH HAJ2 CAJ . .
AGH CAK CAJ CAL .
AGH HAK1 CAK . .
AGH HAK2 CAK . .
AGH CAL CAK CAM .
AGH HAL1 CAL . .
AGH HAL2 CAL . .
AGH CAM CAL CAN .
AGH HAM1 CAM . .
AGH HAM2 CAM . .
AGH CAN CAM CAO .
AGH HAN1 CAN . .
AGH HAN2 CAN . .
AGH CAO CAN CAP .
AGH HAO1 CAO . .
AGH HAO2 CAO . .
AGH CAP CAO CAQ .
AGH HAP1 CAP . .
AGH HAP2 CAP . .
AGH CAQ CAP CAR .
AGH HAQ1 CAQ . .
AGH HAQ2 CAQ . .
AGH CAR CAQ CAS .
AGH HAR1 CAR . .
AGH HAR2 CAR . .
AGH CAS CAR CAT .
AGH HAS1 CAS . .
AGH HAS2 CAS . .
AGH CAT CAS CAU .
AGH HAT1 CAT . .
AGH HAT2 CAT . .
AGH CAU CAT CAV .
AGH HAU1 CAU . .
AGH HAU2 CAU . .
AGH CAV CAU CAW .
AGH HAV1 CAV . .
AGH HAV2 CAV . .
AGH CAW CAV CAX .
AGH HAW1 CAW . .
AGH HAW2 CAW . .
AGH CAX CAW CAY .
AGH HAX1 CAX . .
AGH HAX2 CAX . .
AGH CAY CAX CAZ .
AGH HAY1 CAY . .
AGH HAY2 CAY . .
AGH CAZ CAY HAZ1 .
AGH HAZ3 CAZ . .
AGH HAZ2 CAZ . .
AGH HAZ1 CAZ . END
AGH C1A O6A . 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
AGH C1 C2 single 1.524 0.020
AGH O1A C1 single 1.426 0.020
AGH H11 C1 single 1.092 0.020
AGH H12 C1 single 1.092 0.020
AGH C3 C2 single 1.524 0.020
AGH C2 N2 single 1.450 0.020
AGH H2 C2 single 1.099 0.020
AGH C4 C3 single 1.524 0.020
AGH O3 C3 single 1.432 0.020
AGH H5 C3 single 1.099 0.020
AGH C5 C4 single 1.524 0.020
AGH O4 C4 single 1.432 0.020
AGH H6 C4 single 1.099 0.020
AGH C6 C5 single 1.524 0.020
AGH H51 C5 single 1.092 0.020
AGH H52 C5 single 1.092 0.020
AGH C7 C6 single 1.524 0.020
AGH H61 C6 single 1.092 0.020
AGH H62 C6 single 1.092 0.020
AGH HO3 O3 single 0.967 0.020
AGH C18 C17 single 1.513 0.020
AGH H181 C18 single 1.059 0.020
AGH H182 C18 single 1.059 0.020
AGH H183 C18 single 1.059 0.020
AGH C17 C16 single 1.524 0.020
AGH H171 C17 single 1.092 0.020
AGH H172 C17 single 1.092 0.020
AGH C16 C15 single 1.524 0.020
AGH H161 C16 single 1.092 0.020
AGH H162 C16 single 1.092 0.020
AGH C15 C14 single 1.524 0.020
AGH H151 C15 single 1.092 0.020
AGH H152 C15 single 1.092 0.020
AGH C14 C13 single 1.524 0.020
AGH H141 C14 single 1.092 0.020
AGH H142 C14 single 1.092 0.020
AGH C13 C12 single 1.524 0.020
AGH H131 C13 single 1.092 0.020
AGH H132 C13 single 1.092 0.020
AGH C12 C11 single 1.524 0.020
AGH H121 C12 single 1.092 0.020
AGH H122 C12 single 1.092 0.020
AGH C11 C10 single 1.524 0.020
AGH H111 C11 single 1.092 0.020
AGH H112 C11 single 1.092 0.020
AGH C10 C9 single 1.524 0.020
AGH H101 C10 single 1.092 0.020
AGH H102 C10 single 1.092 0.020
AGH C9 C8 single 1.524 0.020
AGH H91 C9 single 1.092 0.020
AGH H92 C9 single 1.092 0.020
AGH C8 C7 single 1.524 0.020
AGH H81 C8 single 1.092 0.020
AGH H82 C8 single 1.092 0.020
AGH H71 C7 single 1.092 0.020
AGH H72 C7 single 1.092 0.020
AGH HO4 O4 single 0.967 0.020
AGH C1A O1A single 1.426 0.020
AGH C1A O6A single 1.426 0.020
AGH C2A C1A single 1.524 0.020
AGH H1A C1A single 1.099 0.020
AGH O6A C5M single 1.426 0.020
AGH C6A C5M single 1.524 0.020
AGH C5M C4A single 1.524 0.020
AGH H5M C5M single 1.099 0.020
AGH O5A C6A single 1.432 0.020
AGH H6A1 C6A single 1.092 0.020
AGH H6A2 C6A single 1.092 0.020
AGH H5A O5A single 0.967 0.020
AGH O4A C4A single 1.432 0.020
AGH C4A C3A single 1.524 0.020
AGH H4A C4A single 1.099 0.020
AGH H1 O4A single 0.967 0.020
AGH O3A C3A single 1.432 0.020
AGH C3A C2A single 1.524 0.020
AGH H3A C3A single 1.099 0.020
AGH H3 O3A single 0.967 0.020
AGH O2A C2A single 1.432 0.020
AGH H2A C2A single 1.099 0.020
AGH H4 O2A single 0.967 0.020
AGH N2 CAA single 1.330 0.020
AGH HN2 N2 single 1.010 0.020
AGH CAA OAA double 1.220 0.020
AGH CAB CAA single 1.510 0.020
AGH CAC CAB single 1.524 0.020
AGH HAB1 CAB single 1.092 0.020
AGH HAB2 CAB single 1.092 0.020
AGH CAD CAC single 1.524 0.020
AGH HAC1 CAC single 1.092 0.020
AGH HAC2 CAC single 1.092 0.020
AGH CAE CAD single 1.524 0.020
AGH HAD1 CAD single 1.092 0.020
AGH HAD2 CAD single 1.092 0.020
AGH CAF CAE single 1.524 0.020
AGH HAE1 CAE single 1.092 0.020
AGH HAE2 CAE single 1.092 0.020
AGH CAG CAF single 1.524 0.020
AGH HAF1 CAF single 1.092 0.020
AGH HAF2 CAF single 1.092 0.020
AGH CAH CAG single 1.524 0.020
AGH HAG1 CAG single 1.092 0.020
AGH HAG2 CAG single 1.092 0.020
AGH CAI CAH single 1.524 0.020
AGH HAH1 CAH single 1.092 0.020
AGH HAH2 CAH single 1.092 0.020
AGH CAJ CAI single 1.524 0.020
AGH HAI1 CAI single 1.092 0.020
AGH HAI2 CAI single 1.092 0.020
AGH CAK CAJ single 1.524 0.020
AGH HAJ1 CAJ single 1.092 0.020
AGH HAJ2 CAJ single 1.092 0.020
AGH CAL CAK single 1.524 0.020
AGH HAK1 CAK single 1.092 0.020
AGH HAK2 CAK single 1.092 0.020
AGH CAM CAL single 1.524 0.020
AGH HAL1 CAL single 1.092 0.020
AGH HAL2 CAL single 1.092 0.020
AGH CAN CAM single 1.524 0.020
AGH HAM1 CAM single 1.092 0.020
AGH HAM2 CAM single 1.092 0.020
AGH CAO CAN single 1.524 0.020
AGH HAN1 CAN single 1.092 0.020
AGH HAN2 CAN single 1.092 0.020
AGH CAP CAO single 1.524 0.020
AGH HAO1 CAO single 1.092 0.020
AGH HAO2 CAO single 1.092 0.020
AGH CAQ CAP single 1.524 0.020
AGH HAP1 CAP single 1.092 0.020
AGH HAP2 CAP single 1.092 0.020
AGH CAR CAQ single 1.524 0.020
AGH HAQ1 CAQ single 1.092 0.020
AGH HAQ2 CAQ single 1.092 0.020
AGH CAS CAR single 1.524 0.020
AGH HAR1 CAR single 1.092 0.020
AGH HAR2 CAR single 1.092 0.020
AGH CAT CAS single 1.524 0.020
AGH HAS1 CAS single 1.092 0.020
AGH HAS2 CAS single 1.092 0.020
AGH CAU CAT single 1.524 0.020
AGH HAT1 CAT single 1.092 0.020
AGH HAT2 CAT single 1.092 0.020
AGH CAV CAU single 1.524 0.020
AGH HAU1 CAU single 1.092 0.020
AGH HAU2 CAU single 1.092 0.020
AGH CAW CAV single 1.524 0.020
AGH HAV1 CAV single 1.092 0.020
AGH HAV2 CAV single 1.092 0.020
AGH CAX CAW single 1.524 0.020
AGH HAW1 CAW single 1.092 0.020
AGH HAW2 CAW single 1.092 0.020
AGH CAY CAX single 1.524 0.020
AGH HAX1 CAX single 1.092 0.020
AGH HAX2 CAX single 1.092 0.020
AGH CAZ CAY single 1.513 0.020
AGH HAY1 CAY single 1.092 0.020
AGH HAY2 CAY single 1.092 0.020
AGH HAZ1 CAZ single 1.059 0.020
AGH HAZ2 CAZ single 1.059 0.020
AGH HAZ3 CAZ 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
AGH OAA CAA N2 123.000 3.000
AGH OAA CAA CAB 120.500 3.000
AGH N2 CAA CAB 116.500 3.000
AGH CAA N2 HN2 120.000 3.000
AGH CAA N2 C2 121.500 3.000
AGH HN2 N2 C2 118.500 3.000
AGH N2 C2 H2 108.550 3.000
AGH N2 C2 C3 110.000 3.000
AGH N2 C2 C1 110.000 3.000
AGH H2 C2 C3 108.340 3.000
AGH H2 C2 C1 108.340 3.000
AGH C3 C2 C1 111.000 3.000
AGH C2 C3 H5 108.340 3.000
AGH C2 C3 O3 109.470 3.000
AGH C2 C3 C4 111.000 3.000
AGH H5 C3 O3 109.470 3.000
AGH H5 C3 C4 108.340 3.000
AGH O3 C3 C4 109.470 3.000
AGH C3 O3 HO3 109.470 3.000
AGH C3 C4 H6 108.340 3.000
AGH C3 C4 O4 109.470 3.000
AGH C3 C4 C5 111.000 3.000
AGH H6 C4 O4 109.470 3.000
AGH H6 C4 C5 108.340 3.000
AGH O4 C4 C5 109.470 3.000
AGH C4 O4 HO4 109.470 3.000
AGH C4 C5 H51 109.470 3.000
AGH C4 C5 H52 109.470 3.000
AGH C4 C5 C6 111.000 3.000
AGH H51 C5 H52 107.900 3.000
AGH H51 C5 C6 109.470 3.000
AGH H52 C5 C6 109.470 3.000
AGH C5 C6 H61 109.470 3.000
AGH C5 C6 H62 109.470 3.000
AGH C5 C6 C7 111.000 3.000
AGH H61 C6 H62 107.900 3.000
AGH H61 C6 C7 109.470 3.000
AGH H62 C6 C7 109.470 3.000
AGH C6 C7 H71 109.470 3.000
AGH C6 C7 H72 109.470 3.000
AGH C6 C7 C8 111.000 3.000
AGH H71 C7 H72 107.900 3.000
AGH H71 C7 C8 109.470 3.000
AGH H72 C7 C8 109.470 3.000
AGH C7 C8 H81 109.470 3.000
AGH C7 C8 H82 109.470 3.000
AGH C7 C8 C9 111.000 3.000
AGH H81 C8 H82 107.900 3.000
AGH H81 C8 C9 109.470 3.000
AGH H82 C8 C9 109.470 3.000
AGH C8 C9 H91 109.470 3.000
AGH C8 C9 H92 109.470 3.000
AGH C8 C9 C10 111.000 3.000
AGH H91 C9 H92 107.900 3.000
AGH H91 C9 C10 109.470 3.000
AGH H92 C9 C10 109.470 3.000
AGH C9 C10 H101 109.470 3.000
AGH C9 C10 H102 109.470 3.000
AGH C9 C10 C11 111.000 3.000
AGH H101 C10 H102 107.900 3.000
AGH H101 C10 C11 109.470 3.000
AGH H102 C10 C11 109.470 3.000
AGH C10 C11 H111 109.470 3.000
AGH C10 C11 H112 109.470 3.000
AGH C10 C11 C12 111.000 3.000
AGH H111 C11 H112 107.900 3.000
AGH H111 C11 C12 109.470 3.000
AGH H112 C11 C12 109.470 3.000
AGH C11 C12 H121 109.470 3.000
AGH C11 C12 H122 109.470 3.000
AGH C11 C12 C13 111.000 3.000
AGH H121 C12 H122 107.900 3.000
AGH H121 C12 C13 109.470 3.000
AGH H122 C12 C13 109.470 3.000
AGH C12 C13 H131 109.470 3.000
AGH C12 C13 H132 109.470 3.000
AGH C12 C13 C14 111.000 3.000
AGH H131 C13 H132 107.900 3.000
AGH H131 C13 C14 109.470 3.000
AGH H132 C13 C14 109.470 3.000
AGH C13 C14 H141 109.470 3.000
AGH C13 C14 H142 109.470 3.000
AGH C13 C14 C15 111.000 3.000
AGH H141 C14 H142 107.900 3.000
AGH H141 C14 C15 109.470 3.000
AGH H142 C14 C15 109.470 3.000
AGH C14 C15 H151 109.470 3.000
AGH C14 C15 H152 109.470 3.000
AGH C14 C15 C16 111.000 3.000
AGH H151 C15 H152 107.900 3.000
AGH H151 C15 C16 109.470 3.000
AGH H152 C15 C16 109.470 3.000
AGH C15 C16 H161 109.470 3.000
AGH C15 C16 H162 109.470 3.000
AGH C15 C16 C17 111.000 3.000
AGH H161 C16 H162 107.900 3.000
AGH H161 C16 C17 109.470 3.000
AGH H162 C16 C17 109.470 3.000
AGH C16 C17 H171 109.470 3.000
AGH C16 C17 H172 109.470 3.000
AGH C16 C17 C18 111.000 3.000
AGH H171 C17 H172 107.900 3.000
AGH H171 C17 C18 109.470 3.000
AGH H172 C17 C18 109.470 3.000
AGH C17 C18 H183 109.470 3.000
AGH C17 C18 H182 109.470 3.000
AGH C17 C18 H181 109.470 3.000
AGH H183 C18 H182 109.470 3.000
AGH H183 C18 H181 109.470 3.000
AGH H182 C18 H181 109.470 3.000
AGH C2 C1 H11 109.470 3.000
AGH C2 C1 H12 109.470 3.000
AGH C2 C1 O1A 109.470 3.000
AGH H11 C1 H12 107.900 3.000
AGH H11 C1 O1A 109.470 3.000
AGH H12 C1 O1A 109.470 3.000
AGH C1 O1A C1A 111.800 3.000
AGH O1A C1A H1A 109.470 3.000
AGH O1A C1A C2A 109.470 3.000
AGH O1A C1A O6A 109.470 3.000
AGH H1A C1A C2A 108.340 3.000
AGH H1A C1A O6A 109.470 3.000
AGH C2A C1A O6A 109.470 3.000
AGH C1A C2A H2A 108.340 3.000
AGH C1A C2A O2A 109.470 3.000
AGH C1A C2A C3A 111.000 3.000
AGH H2A C2A O2A 109.470 3.000
AGH H2A C2A C3A 108.340 3.000
AGH O2A C2A C3A 109.470 3.000
AGH C2A O2A H4 109.470 3.000
AGH C2A C3A H3A 108.340 3.000
AGH C2A C3A O3A 109.470 3.000
AGH C2A C3A C4A 111.000 3.000
AGH H3A C3A O3A 109.470 3.000
AGH H3A C3A C4A 108.340 3.000
AGH O3A C3A C4A 109.470 3.000
AGH C3A O3A H3 109.470 3.000
AGH C3A C4A H4A 108.340 3.000
AGH C3A C4A O4A 109.470 3.000
AGH C3A C4A C5M 111.000 3.000
AGH H4A C4A O4A 109.470 3.000
AGH H4A C4A C5M 108.340 3.000
AGH O4A C4A C5M 109.470 3.000
AGH C4A O4A H1 109.470 3.000
AGH C4A C5M H5M 108.340 3.000
AGH C4A C5M C6A 111.000 3.000
AGH C4A C5M O6A 109.470 3.000
AGH H5M C5M C6A 108.340 3.000
AGH H5M C5M O6A 109.470 3.000
AGH C6A C5M O6A 109.470 3.000
AGH C5M C6A H6A1 109.470 3.000
AGH C5M C6A H6A2 109.470 3.000
AGH C5M C6A O5A 109.470 3.000
AGH H6A1 C6A H6A2 107.900 3.000
AGH H6A1 C6A O5A 109.470 3.000
AGH H6A2 C6A O5A 109.470 3.000
AGH C6A O5A H5A 109.470 3.000
AGH C5M O6A C1A 111.800 3.000
AGH CAA CAB HAB1 109.470 3.000
AGH CAA CAB HAB2 109.470 3.000
AGH CAA CAB CAC 109.470 3.000
AGH HAB1 CAB HAB2 107.900 3.000
AGH HAB1 CAB CAC 109.470 3.000
AGH HAB2 CAB CAC 109.470 3.000
AGH CAB CAC HAC1 109.470 3.000
AGH CAB CAC HAC2 109.470 3.000
AGH CAB CAC CAD 111.000 3.000
AGH HAC1 CAC HAC2 107.900 3.000
AGH HAC1 CAC CAD 109.470 3.000
AGH HAC2 CAC CAD 109.470 3.000
AGH CAC CAD HAD1 109.470 3.000
AGH CAC CAD HAD2 109.470 3.000
AGH CAC CAD CAE 111.000 3.000
AGH HAD1 CAD HAD2 107.900 3.000
AGH HAD1 CAD CAE 109.470 3.000
AGH HAD2 CAD CAE 109.470 3.000
AGH CAD CAE HAE1 109.470 3.000
AGH CAD CAE HAE2 109.470 3.000
AGH CAD CAE CAF 111.000 3.000
AGH HAE1 CAE HAE2 107.900 3.000
AGH HAE1 CAE CAF 109.470 3.000
AGH HAE2 CAE CAF 109.470 3.000
AGH CAE CAF HAF1 109.470 3.000
AGH CAE CAF HAF2 109.470 3.000
AGH CAE CAF CAG 111.000 3.000
AGH HAF1 CAF HAF2 107.900 3.000
AGH HAF1 CAF CAG 109.470 3.000
AGH HAF2 CAF CAG 109.470 3.000
AGH CAF CAG HAG1 109.470 3.000
AGH CAF CAG HAG2 109.470 3.000
AGH CAF CAG CAH 111.000 3.000
AGH HAG1 CAG HAG2 107.900 3.000
AGH HAG1 CAG CAH 109.470 3.000
AGH HAG2 CAG CAH 109.470 3.000
AGH CAG CAH HAH1 109.470 3.000
AGH CAG CAH HAH2 109.470 3.000
AGH CAG CAH CAI 111.000 3.000
AGH HAH1 CAH HAH2 107.900 3.000
AGH HAH1 CAH CAI 109.470 3.000
AGH HAH2 CAH CAI 109.470 3.000
AGH CAH CAI HAI1 109.470 3.000
AGH CAH CAI HAI2 109.470 3.000
AGH CAH CAI CAJ 111.000 3.000
AGH HAI1 CAI HAI2 107.900 3.000
AGH HAI1 CAI CAJ 109.470 3.000
AGH HAI2 CAI CAJ 109.470 3.000
AGH CAI CAJ HAJ1 109.470 3.000
AGH CAI CAJ HAJ2 109.470 3.000
AGH CAI CAJ CAK 111.000 3.000
AGH HAJ1 CAJ HAJ2 107.900 3.000
AGH HAJ1 CAJ CAK 109.470 3.000
AGH HAJ2 CAJ CAK 109.470 3.000
AGH CAJ CAK HAK1 109.470 3.000
AGH CAJ CAK HAK2 109.470 3.000
AGH CAJ CAK CAL 111.000 3.000
AGH HAK1 CAK HAK2 107.900 3.000
AGH HAK1 CAK CAL 109.470 3.000
AGH HAK2 CAK CAL 109.470 3.000
AGH CAK CAL HAL1 109.470 3.000
AGH CAK CAL HAL2 109.470 3.000
AGH CAK CAL CAM 111.000 3.000
AGH HAL1 CAL HAL2 107.900 3.000
AGH HAL1 CAL CAM 109.470 3.000
AGH HAL2 CAL CAM 109.470 3.000
AGH CAL CAM HAM1 109.470 3.000
AGH CAL CAM HAM2 109.470 3.000
AGH CAL CAM CAN 111.000 3.000
AGH HAM1 CAM HAM2 107.900 3.000
AGH HAM1 CAM CAN 109.470 3.000
AGH HAM2 CAM CAN 109.470 3.000
AGH CAM CAN HAN1 109.470 3.000
AGH CAM CAN HAN2 109.470 3.000
AGH CAM CAN CAO 111.000 3.000
AGH HAN1 CAN HAN2 107.900 3.000
AGH HAN1 CAN CAO 109.470 3.000
AGH HAN2 CAN CAO 109.470 3.000
AGH CAN CAO HAO1 109.470 3.000
AGH CAN CAO HAO2 109.470 3.000
AGH CAN CAO CAP 111.000 3.000
AGH HAO1 CAO HAO2 107.900 3.000
AGH HAO1 CAO CAP 109.470 3.000
AGH HAO2 CAO CAP 109.470 3.000
AGH CAO CAP HAP1 109.470 3.000
AGH CAO CAP HAP2 109.470 3.000
AGH CAO CAP CAQ 111.000 3.000
AGH HAP1 CAP HAP2 107.900 3.000
AGH HAP1 CAP CAQ 109.470 3.000
AGH HAP2 CAP CAQ 109.470 3.000
AGH CAP CAQ HAQ1 109.470 3.000
AGH CAP CAQ HAQ2 109.470 3.000
AGH CAP CAQ CAR 111.000 3.000
AGH HAQ1 CAQ HAQ2 107.900 3.000
AGH HAQ1 CAQ CAR 109.470 3.000
AGH HAQ2 CAQ CAR 109.470 3.000
AGH CAQ CAR HAR1 109.470 3.000
AGH CAQ CAR HAR2 109.470 3.000
AGH CAQ CAR CAS 111.000 3.000
AGH HAR1 CAR HAR2 107.900 3.000
AGH HAR1 CAR CAS 109.470 3.000
AGH HAR2 CAR CAS 109.470 3.000
AGH CAR CAS HAS1 109.470 3.000
AGH CAR CAS HAS2 109.470 3.000
AGH CAR CAS CAT 111.000 3.000
AGH HAS1 CAS HAS2 107.900 3.000
AGH HAS1 CAS CAT 109.470 3.000
AGH HAS2 CAS CAT 109.470 3.000
AGH CAS CAT HAT1 109.470 3.000
AGH CAS CAT HAT2 109.470 3.000
AGH CAS CAT CAU 111.000 3.000
AGH HAT1 CAT HAT2 107.900 3.000
AGH HAT1 CAT CAU 109.470 3.000
AGH HAT2 CAT CAU 109.470 3.000
AGH CAT CAU HAU1 109.470 3.000
AGH CAT CAU HAU2 109.470 3.000
AGH CAT CAU CAV 111.000 3.000
AGH HAU1 CAU HAU2 107.900 3.000
AGH HAU1 CAU CAV 109.470 3.000
AGH HAU2 CAU CAV 109.470 3.000
AGH CAU CAV HAV1 109.470 3.000
AGH CAU CAV HAV2 109.470 3.000
AGH CAU CAV CAW 111.000 3.000
AGH HAV1 CAV HAV2 107.900 3.000
AGH HAV1 CAV CAW 109.470 3.000
AGH HAV2 CAV CAW 109.470 3.000
AGH CAV CAW HAW1 109.470 3.000
AGH CAV CAW HAW2 109.470 3.000
AGH CAV CAW CAX 111.000 3.000
AGH HAW1 CAW HAW2 107.900 3.000
AGH HAW1 CAW CAX 109.470 3.000
AGH HAW2 CAW CAX 109.470 3.000
AGH CAW CAX HAX1 109.470 3.000
AGH CAW CAX HAX2 109.470 3.000
AGH CAW CAX CAY 111.000 3.000
AGH HAX1 CAX HAX2 107.900 3.000
AGH HAX1 CAX CAY 109.470 3.000
AGH HAX2 CAX CAY 109.470 3.000
AGH CAX CAY HAY1 109.470 3.000
AGH CAX CAY HAY2 109.470 3.000
AGH CAX CAY CAZ 111.000 3.000
AGH HAY1 CAY HAY2 107.900 3.000
AGH HAY1 CAY CAZ 109.470 3.000
AGH HAY2 CAY CAZ 109.470 3.000
AGH CAY CAZ HAZ3 109.470 3.000
AGH CAY CAZ HAZ2 109.470 3.000
AGH CAY CAZ HAZ1 109.470 3.000
AGH HAZ3 CAZ HAZ2 109.470 3.000
AGH HAZ3 CAZ HAZ1 109.470 3.000
AGH HAZ2 CAZ HAZ1 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
AGH CONST_1 OAA CAA N2 C2 0.000 0.000 0
AGH var_1 CAA N2 C2 C1 84.929 20.000 3
AGH var_2 N2 C2 C3 C4 65.442 20.000 3
AGH var_3 C2 C3 O3 HO3 -55.033 20.000 1
AGH var_4 C2 C3 C4 C5 -179.964 20.000 3
AGH var_5 C3 C4 O4 HO4 -60.072 20.000 1
AGH var_6 C3 C4 C5 C6 -174.991 20.000 3
AGH var_7 C4 C5 C6 C7 179.965 20.000 3
AGH var_8 C5 C6 C7 C8 179.965 20.000 3
AGH var_9 C6 C7 C8 C9 180.000 20.000 3
AGH var_10 C7 C8 C9 C10 -179.971 20.000 3
AGH var_11 C8 C9 C10 C11 -179.971 20.000 3
AGH var_12 C9 C10 C11 C12 -180.000 20.000 3
AGH var_13 C10 C11 C12 C13 180.000 20.000 3
AGH var_14 C11 C12 C13 C14 180.000 20.000 3
AGH var_15 C12 C13 C14 C15 179.965 20.000 3
AGH var_16 C13 C14 C15 C16 179.965 20.000 3
AGH var_17 C14 C15 C16 C17 -179.993 20.000 3
AGH var_18 C15 C16 C17 C18 -179.958 20.000 3
AGH var_19 C16 C17 C18 H181 -59.997 20.000 3
AGH var_20 N2 C2 C1 O1A 64.517 20.000 3
AGH var_21 C2 C1 O1A C1A 179.983 20.000 1
AGH var_22 C1 O1A C1A C2A -169.897 20.000 1
AGH var_23 O1A C1A O6A C5M 60.000 20.000 1
AGH var_24 O1A C1A C2A C3A -60.000 20.000 3
AGH var_25 C1A C2A O2A H4 60.398 20.000 1
AGH var_26 C1A C2A C3A C4A -60.000 20.000 3
AGH var_27 C2A C3A O3A H3 -60.754 20.000 1
AGH var_28 C2A C3A C4A C5M 60.000 20.000 3
AGH var_29 C3A C4A O4A H1 -60.396 20.000 1
AGH var_30 C3A C4A C5M O6A -60.000 20.000 3
AGH var_31 C4A C5M C6A O5A -174.713 20.000 3
AGH var_32 C5M C6A O5A H5A 179.993 20.000 1
AGH var_33 C4A C5M O6A C1A 60.000 20.000 1
AGH var_34 OAA CAA CAB CAC -0.002 20.000 3
AGH var_35 CAA CAB CAC CAD 179.989 20.000 3
AGH var_36 CAB CAC CAD CAE -179.989 20.000 3
AGH var_37 CAC CAD CAE CAF 180.000 20.000 3
AGH var_38 CAD CAE CAF CAG 180.000 20.000 3
AGH var_39 CAE CAF CAG CAH 180.000 20.000 3
AGH var_40 CAF CAG CAH CAI 180.000 20.000 3
AGH var_41 CAG CAH CAI CAJ 180.000 20.000 3
AGH var_42 CAH CAI CAJ CAK 179.989 20.000 3
AGH var_43 CAI CAJ CAK CAL -179.974 20.000 3
AGH var_44 CAJ CAK CAL CAM 180.000 20.000 3
AGH var_45 CAK CAL CAM CAN 179.974 20.000 3
AGH var_46 CAL CAM CAN CAO -179.989 20.000 3
AGH var_47 CAM CAN CAO CAP 180.000 20.000 3
AGH var_48 CAN CAO CAP CAQ 180.000 20.000 3
AGH var_49 CAO CAP CAQ CAR 180.000 20.000 3
AGH var_50 CAP CAQ CAR CAS 180.000 20.000 3
AGH var_51 CAQ CAR CAS CAT 180.000 20.000 3
AGH var_52 CAR CAS CAT CAU 179.989 20.000 3
AGH var_53 CAS CAT CAU CAV -179.974 20.000 3
AGH var_54 CAT CAU CAV CAW -179.963 20.000 3
AGH var_55 CAU CAV CAW CAX -179.989 20.000 3
AGH var_56 CAV CAW CAX CAY 179.974 20.000 3
AGH var_57 CAW CAX CAY CAZ 179.963 20.000 3
AGH var_58 CAX CAY CAZ HAZ1 -59.993 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
AGH chir_01 C2 C1 C3 N2 negativ
AGH chir_02 C3 C2 C4 O3 negativ
AGH chir_03 C4 C3 C5 O4 negativ
AGH chir_04 C1A O1A O6A C2A negativ
AGH chir_05 C5M O6A C6A C4A positiv
AGH chir_06 C4A C5M O4A C3A positiv
AGH chir_07 C3A C4A O3A C2A positiv
AGH chir_08 C2A C1A C3A O2A 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
AGH plan-1 N2 0.020
AGH plan-1 C2 0.020
AGH plan-1 CAA 0.020
AGH plan-1 HN2 0.020
AGH plan-2 CAA 0.020
AGH plan-2 N2 0.020
AGH plan-2 OAA 0.020
AGH plan-2 CAB 0.020
AGH plan-2 HN2 0.020
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