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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
GM3 GM3 'N-{1-[(HEXOPYRANOSYLOXY)METHYL]-2-HY' non-polymer 158 59 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GM3
#
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
GM3 OBT O O 0.000 0.000 0.000 0.000
GM3 CBR C C 0.000 -0.872 -0.444 -0.743
GM3 NAZ N NH1 0.000 -2.170 -0.747 -0.362
GM3 HAZ H H 0.000 -2.804 -1.109 -1.061
GM3 CAY C CH1 0.000 -2.662 -0.570 0.984
GM3 HAY H H 0.000 -2.106 0.258 1.445
GM3 CAX C CH2 0.000 -4.146 -0.185 0.950
GM3 HAX1 H H 0.000 -4.490 -0.003 1.971
GM3 HAX2 H H 0.000 -4.717 -1.008 0.516
GM3 OAD O O2 0.000 -4.334 0.989 0.168
GM3 CAB C CH1 0.000 -5.713 1.340 0.078
GM3 HAB H H 0.000 -6.223 0.513 -0.435
GM3 OAU O O2 0.000 -6.322 1.475 1.364
GM3 CAT C CH1 0.000 -5.805 2.574 2.124
GM3 HAT H H 0.000 -4.726 2.430 2.271
GM3 CAV C CH2 0.000 -6.499 2.542 3.483
GM3 HAV1 H H 0.000 -7.575 2.676 3.355
GM3 HAV2 H H 0.000 -6.107 3.338 4.120
GM3 OAW O OH1 0.000 -6.248 1.286 4.086
GM3 HAW H H 0.000 -7.081 0.909 4.397
GM3 CAS C CH1 0.000 -6.037 3.902 1.390
GM3 HAS H H 0.000 -7.117 4.101 1.340
GM3 O1 O OH1 0.000 -5.398 4.970 2.086
GM3 H1 H H 0.000 -5.335 5.740 1.505
GM3 CAQ C CH1 0.000 -5.470 3.856 -0.030
GM3 HAQ H H 0.000 -4.372 3.865 0.010
GM3 OAR O OH1 0.000 -5.934 5.009 -0.736
GM3 HAR H H 0.000 -5.416 5.780 -0.468
GM3 CAO C CH1 0.000 -5.946 2.600 -0.758
GM3 HAO H H 0.000 -7.023 2.696 -0.951
GM3 OAP O OH1 0.000 -5.272 2.494 -2.006
GM3 HAP H H 0.000 -5.233 1.566 -2.271
GM3 CBA C CH1 0.000 -2.425 -1.836 1.832
GM3 HBA H H 0.000 -1.353 -2.074 1.797
GM3 CBC C CH2 0.000 -2.840 -1.715 3.307
GM3 HBC1 H H 0.000 -2.685 -2.702 3.748
GM3 HBC2 H H 0.000 -3.907 -1.483 3.304
GM3 CBD C CH2 0.000 -2.090 -0.662 4.128
GM3 HBD1 H H 0.000 -2.308 0.302 3.664
GM3 HBD2 H H 0.000 -1.027 -0.887 4.016
GM3 CBE C CH2 0.000 -2.448 -0.607 5.616
GM3 HBE1 H H 0.000 -2.181 -1.571 6.054
GM3 HBE2 H H 0.000 -3.528 -0.462 5.689
GM3 CBF C CH2 0.000 -1.730 0.514 6.370
GM3 HBF1 H H 0.000 -2.048 1.461 5.930
GM3 HBF2 H H 0.000 -0.658 0.382 6.210
GM3 CBG C CH2 0.000 -2.026 0.521 7.873
GM3 HBG1 H H 0.000 -1.698 -0.439 8.276
GM3 HBG2 H H 0.000 -3.107 0.615 7.993
GM3 CBH C CH2 0.000 -1.327 1.658 8.623
GM3 HBH1 H H 0.000 -1.652 2.608 8.194
GM3 HBH2 H H 0.000 -0.249 1.550 8.490
GM3 CBI C CH2 0.000 -1.666 1.626 10.115
GM3 HBI1 H H 0.000 -1.369 0.656 10.518
GM3 HBI2 H H 0.000 -2.744 1.752 10.230
GM3 CBJ C CH2 0.000 -0.937 2.739 10.873
GM3 HBJ1 H H 0.000 -1.218 3.699 10.435
GM3 HBJ2 H H 0.000 0.139 2.590 10.760
GM3 CBK C CH2 0.000 -1.302 2.728 12.359
GM3 HBK1 H H 0.000 -1.005 1.756 12.760
GM3 HBK2 H H 0.000 -2.386 2.834 12.430
GM3 CBL C CH2 0.000 -0.624 3.842 13.162
GM3 HBL1 H H 0.000 -0.980 4.782 12.736
GM3 HBL2 H H 0.000 0.447 3.742 12.975
GM3 CBM C CH2 0.000 -0.884 3.832 14.671
GM3 HBM1 H H 0.000 -0.578 2.854 15.048
GM3 HBM2 H H 0.000 -1.958 3.958 14.818
GM3 CBN C CH2 0.000 -0.132 4.929 15.427
GM3 HBN1 H H 0.000 -0.446 5.899 15.035
GM3 HBN2 H H 0.000 0.939 4.798 15.255
GM3 CBO C CH2 0.000 -0.421 4.866 16.929
GM3 HBO1 H H 0.000 -0.086 3.898 17.308
GM3 HBO2 H H 0.000 -1.498 4.962 17.080
GM3 CBP C CH2 0.000 0.302 5.986 17.679
GM3 HBP1 H H 0.000 -0.053 6.935 17.271
GM3 HBP2 H H 0.000 1.370 5.881 17.474
GM3 CBQ C CH2 0.000 0.066 5.959 19.192
GM3 HBQ1 H H 0.000 0.349 4.959 19.526
GM3 HBQ2 H H 0.000 -1.008 6.099 19.335
GM3 CB1 C CH2 0.000 0.832 7.006 20.004
GM3 HB11 H H 0.000 0.504 7.989 19.659
GM3 HB12 H H 0.000 1.893 6.878 19.780
GM3 CB2 C CH3 0.000 0.612 6.893 21.504
GM3 HB23 H H 0.000 1.016 5.979 21.854
GM3 HB22 H H 0.000 1.091 7.701 21.994
GM3 HB21 H H 0.000 -0.427 6.922 21.713
GM3 OBB O OH1 0.000 -3.143 -2.927 1.249
GM3 HBB H H 0.000 -2.812 -3.090 0.356
GM3 CBS C CH2 0.000 -0.643 -0.729 -2.218
GM3 HBS1 H H 0.000 -1.351 -0.125 -2.789
GM3 HBS2 H H 0.000 -0.847 -1.788 -2.391
GM3 CBU C CH2 0.000 0.783 -0.403 -2.662
GM3 HBU1 H H 0.000 1.461 -1.013 -2.062
GM3 HBU2 H H 0.000 0.960 0.653 -2.449
GM3 CBV C CH2 0.000 1.031 -0.674 -4.149
GM3 HBV1 H H 0.000 0.310 -0.080 -4.714
GM3 HBV2 H H 0.000 0.843 -1.736 -4.324
GM3 CBW C CH2 0.000 2.451 -0.324 -4.601
GM3 HBW1 H H 0.000 3.144 -0.921 -4.005
GM3 HBW2 H H 0.000 2.612 0.736 -4.392
GM3 CBX C CH2 0.000 2.690 -0.595 -6.091
GM3 HBX1 H H 0.000 1.977 0.013 -6.651
GM3 HBX2 H H 0.000 2.482 -1.653 -6.266
GM3 CBY C CH2 0.000 4.115 -0.271 -6.552
GM3 HBY1 H H 0.000 4.799 -0.912 -5.993
GM3 HBY2 H H 0.000 4.314 0.774 -6.305
GM3 CBZ C CH2 0.000 4.320 -0.490 -8.057
GM3 HBZ1 H H 0.000 3.619 0.161 -8.586
GM3 HBZ2 H H 0.000 4.082 -1.533 -8.276
GM3 CCA C CH2 0.000 5.748 -0.183 -8.515
GM3 HCA1 H H 0.000 6.430 -0.845 -7.978
GM3 HCA2 H H 0.000 5.975 0.855 -8.261
GM3 CCB C CH2 0.000 5.915 -0.390 -10.023
GM3 HCB1 H H 0.000 5.217 0.285 -10.524
GM3 HCB2 H H 0.000 5.641 -1.424 -10.243
GM3 CCC C CH2 0.000 7.340 -0.118 -10.523
GM3 HCC1 H H 0.000 8.004 -0.822 -10.017
GM3 HCC2 H H 0.000 7.601 0.901 -10.230
GM3 CCD C CH2 0.000 7.492 -0.270 -12.038
GM3 HCD1 H H 0.000 6.832 0.453 -12.522
GM3 HCD2 H H 0.000 7.186 -1.281 -12.314
GM3 CCE C CH2 0.000 8.935 -0.030 -12.491
GM3 HCE1 H H 0.000 9.572 -0.749 -11.972
GM3 HCE2 H H 0.000 9.215 0.983 -12.193
GM3 CCF C CH2 0.000 9.114 -0.186 -14.007
GM3 HCF1 H H 0.000 8.460 0.539 -14.496
GM3 HCF2 H H 0.000 8.800 -1.197 -14.277
GM3 CCG C CH2 0.000 10.559 0.040 -14.459
GM3 HCG1 H H 0.000 11.181 -0.683 -13.926
GM3 HCG2 H H 0.000 10.838 1.052 -14.155
GM3 CCH C CH2 0.000 10.769 -0.117 -15.969
GM3 HCH1 H H 0.000 10.138 0.619 -16.470
GM3 HCH2 H H 0.000 10.444 -1.122 -16.246
GM3 CCI C CH2 0.000 12.226 0.084 -16.393
GM3 HCI1 H H 0.000 12.825 -0.657 -15.861
GM3 HCI2 H H 0.000 12.522 1.086 -16.076
GM3 CCJ C CH2 0.000 12.451 -0.063 -17.902
GM3 HCJ1 H H 0.000 11.792 0.665 -18.379
GM3 HCJ2 H H 0.000 12.125 -1.072 -18.161
GM3 CCK C CH2 0.000 13.890 0.151 -18.389
GM3 HCK1 H H 0.000 14.527 -0.540 -17.834
GM3 HCK2 H H 0.000 14.167 1.178 -18.142
GM3 CCL C CH2 0.000 14.070 -0.081 -19.891
GM3 HCL1 H H 0.000 13.426 0.618 -20.428
GM3 HCL2 H H 0.000 13.767 -1.104 -20.121
GM3 CCM C CH2 0.000 15.524 0.131 -20.321
GM3 HCM1 H H 0.000 16.152 -0.585 -19.785
GM3 HCM2 H H 0.000 15.821 1.146 -20.051
GM3 CCN C CH2 0.000 15.691 -0.069 -21.827
GM3 HCN1 H H 0.000 15.031 0.632 -22.344
GM3 HCN2 H H 0.000 15.400 -1.092 -22.075
GM3 CCO C CH2 0.000 17.136 0.172 -22.265
GM3 HCO1 H H 0.000 17.777 -0.545 -21.748
GM3 HCO2 H H 0.000 17.420 1.186 -21.978
GM3 CCP C CH3 0.000 17.296 0.005 -23.768
GM3 HCP3 H H 0.000 17.024 -0.980 -24.047
GM3 HCP2 H H 0.000 16.672 0.698 -24.271
GM3 HCP1 H H 0.000 18.306 0.180 -24.039
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
GM3 OBT n/a CBR START
GM3 CBR OBT CBS .
GM3 NAZ CBR CAY .
GM3 HAZ NAZ . .
GM3 CAY NAZ CBA .
GM3 HAY CAY . .
GM3 CAX CAY OAD .
GM3 HAX1 CAX . .
GM3 HAX2 CAX . .
GM3 OAD CAX CAB .
GM3 CAB OAD OAU .
GM3 HAB CAB . .
GM3 OAU CAB CAT .
GM3 CAT OAU CAS .
GM3 HAT CAT . .
GM3 CAV CAT OAW .
GM3 HAV1 CAV . .
GM3 HAV2 CAV . .
GM3 OAW CAV HAW .
GM3 HAW OAW . .
GM3 CAS CAT CAQ .
GM3 HAS CAS . .
GM3 O1 CAS H1 .
GM3 H1 O1 . .
GM3 CAQ CAS CAO .
GM3 HAQ CAQ . .
GM3 OAR CAQ HAR .
GM3 HAR OAR . .
GM3 CAO CAQ OAP .
GM3 HAO CAO . .
GM3 OAP CAO HAP .
GM3 HAP OAP . .
GM3 CBA CAY OBB .
GM3 HBA CBA . .
GM3 CBC CBA CBD .
GM3 HBC1 CBC . .
GM3 HBC2 CBC . .
GM3 CBD CBC CBE .
GM3 HBD1 CBD . .
GM3 HBD2 CBD . .
GM3 CBE CBD CBF .
GM3 HBE1 CBE . .
GM3 HBE2 CBE . .
GM3 CBF CBE CBG .
GM3 HBF1 CBF . .
GM3 HBF2 CBF . .
GM3 CBG CBF CBH .
GM3 HBG1 CBG . .
GM3 HBG2 CBG . .
GM3 CBH CBG CBI .
GM3 HBH1 CBH . .
GM3 HBH2 CBH . .
GM3 CBI CBH CBJ .
GM3 HBI1 CBI . .
GM3 HBI2 CBI . .
GM3 CBJ CBI CBK .
GM3 HBJ1 CBJ . .
GM3 HBJ2 CBJ . .
GM3 CBK CBJ CBL .
GM3 HBK1 CBK . .
GM3 HBK2 CBK . .
GM3 CBL CBK CBM .
GM3 HBL1 CBL . .
GM3 HBL2 CBL . .
GM3 CBM CBL CBN .
GM3 HBM1 CBM . .
GM3 HBM2 CBM . .
GM3 CBN CBM CBO .
GM3 HBN1 CBN . .
GM3 HBN2 CBN . .
GM3 CBO CBN CBP .
GM3 HBO1 CBO . .
GM3 HBO2 CBO . .
GM3 CBP CBO CBQ .
GM3 HBP1 CBP . .
GM3 HBP2 CBP . .
GM3 CBQ CBP CB1 .
GM3 HBQ1 CBQ . .
GM3 HBQ2 CBQ . .
GM3 CB1 CBQ CB2 .
GM3 HB11 CB1 . .
GM3 HB12 CB1 . .
GM3 CB2 CB1 HB21 .
GM3 HB23 CB2 . .
GM3 HB22 CB2 . .
GM3 HB21 CB2 . .
GM3 OBB CBA HBB .
GM3 HBB OBB . .
GM3 CBS CBR CBU .
GM3 HBS1 CBS . .
GM3 HBS2 CBS . .
GM3 CBU CBS CBV .
GM3 HBU1 CBU . .
GM3 HBU2 CBU . .
GM3 CBV CBU CBW .
GM3 HBV1 CBV . .
GM3 HBV2 CBV . .
GM3 CBW CBV CBX .
GM3 HBW1 CBW . .
GM3 HBW2 CBW . .
GM3 CBX CBW CBY .
GM3 HBX1 CBX . .
GM3 HBX2 CBX . .
GM3 CBY CBX CBZ .
GM3 HBY1 CBY . .
GM3 HBY2 CBY . .
GM3 CBZ CBY CCA .
GM3 HBZ1 CBZ . .
GM3 HBZ2 CBZ . .
GM3 CCA CBZ CCB .
GM3 HCA1 CCA . .
GM3 HCA2 CCA . .
GM3 CCB CCA CCC .
GM3 HCB1 CCB . .
GM3 HCB2 CCB . .
GM3 CCC CCB CCD .
GM3 HCC1 CCC . .
GM3 HCC2 CCC . .
GM3 CCD CCC CCE .
GM3 HCD1 CCD . .
GM3 HCD2 CCD . .
GM3 CCE CCD CCF .
GM3 HCE1 CCE . .
GM3 HCE2 CCE . .
GM3 CCF CCE CCG .
GM3 HCF1 CCF . .
GM3 HCF2 CCF . .
GM3 CCG CCF CCH .
GM3 HCG1 CCG . .
GM3 HCG2 CCG . .
GM3 CCH CCG CCI .
GM3 HCH1 CCH . .
GM3 HCH2 CCH . .
GM3 CCI CCH CCJ .
GM3 HCI1 CCI . .
GM3 HCI2 CCI . .
GM3 CCJ CCI CCK .
GM3 HCJ1 CCJ . .
GM3 HCJ2 CCJ . .
GM3 CCK CCJ CCL .
GM3 HCK1 CCK . .
GM3 HCK2 CCK . .
GM3 CCL CCK CCM .
GM3 HCL1 CCL . .
GM3 HCL2 CCL . .
GM3 CCM CCL CCN .
GM3 HCM1 CCM . .
GM3 HCM2 CCM . .
GM3 CCN CCM CCO .
GM3 HCN1 CCN . .
GM3 HCN2 CCN . .
GM3 CCO CCN CCP .
GM3 HCO1 CCO . .
GM3 HCO2 CCO . .
GM3 CCP CCO HCP1 .
GM3 HCP3 CCP . .
GM3 HCP2 CCP . .
GM3 HCP1 CCP . END
GM3 CAB CAO . 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
GM3 OBB CBA single 1.432 0.020
GM3 HBB OBB single 0.967 0.020
GM3 CBC CBA single 1.524 0.020
GM3 CBA CAY single 1.524 0.020
GM3 HBA CBA single 1.099 0.020
GM3 CBD CBC single 1.524 0.020
GM3 HBC1 CBC single 1.092 0.020
GM3 HBC2 CBC single 1.092 0.020
GM3 CBE CBD single 1.524 0.020
GM3 HBD1 CBD single 1.092 0.020
GM3 HBD2 CBD single 1.092 0.020
GM3 CBF CBE single 1.524 0.020
GM3 HBE1 CBE single 1.092 0.020
GM3 HBE2 CBE single 1.092 0.020
GM3 CBG CBF single 1.524 0.020
GM3 HBF1 CBF single 1.092 0.020
GM3 HBF2 CBF single 1.092 0.020
GM3 CBH CBG single 1.524 0.020
GM3 HBG1 CBG single 1.092 0.020
GM3 HBG2 CBG single 1.092 0.020
GM3 CBI CBH single 1.524 0.020
GM3 HBH1 CBH single 1.092 0.020
GM3 HBH2 CBH single 1.092 0.020
GM3 CBJ CBI single 1.524 0.020
GM3 HBI1 CBI single 1.092 0.020
GM3 HBI2 CBI single 1.092 0.020
GM3 CBK CBJ single 1.524 0.020
GM3 HBJ1 CBJ single 1.092 0.020
GM3 HBJ2 CBJ single 1.092 0.020
GM3 CBL CBK single 1.524 0.020
GM3 HBK1 CBK single 1.092 0.020
GM3 HBK2 CBK single 1.092 0.020
GM3 CBM CBL single 1.524 0.020
GM3 HBL1 CBL single 1.092 0.020
GM3 HBL2 CBL single 1.092 0.020
GM3 CBN CBM single 1.524 0.020
GM3 HBM1 CBM single 1.092 0.020
GM3 HBM2 CBM single 1.092 0.020
GM3 CBO CBN single 1.524 0.020
GM3 HBN1 CBN single 1.092 0.020
GM3 HBN2 CBN single 1.092 0.020
GM3 CBP CBO single 1.524 0.020
GM3 HBO1 CBO single 1.092 0.020
GM3 HBO2 CBO single 1.092 0.020
GM3 CBQ CBP single 1.524 0.020
GM3 HBP1 CBP single 1.092 0.020
GM3 HBP2 CBP single 1.092 0.020
GM3 CB1 CBQ single 1.524 0.020
GM3 HBQ1 CBQ single 1.092 0.020
GM3 HBQ2 CBQ single 1.092 0.020
GM3 CB2 CB1 single 1.513 0.020
GM3 HB11 CB1 single 1.092 0.020
GM3 HB12 CB1 single 1.092 0.020
GM3 HB21 CB2 single 1.059 0.020
GM3 HB22 CB2 single 1.059 0.020
GM3 HB23 CB2 single 1.059 0.020
GM3 CAX CAY single 1.524 0.020
GM3 CAY NAZ single 1.450 0.020
GM3 HAY CAY single 1.099 0.020
GM3 OAD CAX single 1.426 0.020
GM3 HAX1 CAX single 1.092 0.020
GM3 HAX2 CAX single 1.092 0.020
GM3 CAB OAD single 1.426 0.020
GM3 CAB CAO single 1.524 0.020
GM3 OAU CAB single 1.426 0.020
GM3 HAB CAB single 1.099 0.020
GM3 OAP CAO single 1.432 0.020
GM3 CAO CAQ single 1.524 0.020
GM3 HAO CAO single 1.099 0.020
GM3 HAP OAP single 0.967 0.020
GM3 OAR CAQ single 1.432 0.020
GM3 CAQ CAS single 1.524 0.020
GM3 HAQ CAQ single 1.099 0.020
GM3 HAR OAR single 0.967 0.020
GM3 O1 CAS single 1.432 0.020
GM3 CAS CAT single 1.524 0.020
GM3 HAS CAS single 1.099 0.020
GM3 H1 O1 single 0.967 0.020
GM3 CAV CAT single 1.524 0.020
GM3 CAT OAU single 1.426 0.020
GM3 HAT CAT single 1.099 0.020
GM3 OAW CAV single 1.432 0.020
GM3 HAV1 CAV single 1.092 0.020
GM3 HAV2 CAV single 1.092 0.020
GM3 HAW OAW single 0.967 0.020
GM3 NAZ CBR single 1.330 0.020
GM3 HAZ NAZ single 1.010 0.020
GM3 CBR OBT double 1.220 0.020
GM3 CBS CBR single 1.510 0.020
GM3 CBU CBS single 1.524 0.020
GM3 HBS1 CBS single 1.092 0.020
GM3 HBS2 CBS single 1.092 0.020
GM3 CBV CBU single 1.524 0.020
GM3 HBU1 CBU single 1.092 0.020
GM3 HBU2 CBU single 1.092 0.020
GM3 CBW CBV single 1.524 0.020
GM3 HBV1 CBV single 1.092 0.020
GM3 HBV2 CBV single 1.092 0.020
GM3 CBX CBW single 1.524 0.020
GM3 HBW1 CBW single 1.092 0.020
GM3 HBW2 CBW single 1.092 0.020
GM3 CBY CBX single 1.524 0.020
GM3 HBX1 CBX single 1.092 0.020
GM3 HBX2 CBX single 1.092 0.020
GM3 CBZ CBY single 1.524 0.020
GM3 HBY1 CBY single 1.092 0.020
GM3 HBY2 CBY single 1.092 0.020
GM3 CCA CBZ single 1.524 0.020
GM3 HBZ1 CBZ single 1.092 0.020
GM3 HBZ2 CBZ single 1.092 0.020
GM3 CCB CCA single 1.524 0.020
GM3 HCA1 CCA single 1.092 0.020
GM3 HCA2 CCA single 1.092 0.020
GM3 CCC CCB single 1.524 0.020
GM3 HCB1 CCB single 1.092 0.020
GM3 HCB2 CCB single 1.092 0.020
GM3 CCD CCC single 1.524 0.020
GM3 HCC1 CCC single 1.092 0.020
GM3 HCC2 CCC single 1.092 0.020
GM3 CCE CCD single 1.524 0.020
GM3 HCD1 CCD single 1.092 0.020
GM3 HCD2 CCD single 1.092 0.020
GM3 CCF CCE single 1.524 0.020
GM3 HCE1 CCE single 1.092 0.020
GM3 HCE2 CCE single 1.092 0.020
GM3 CCG CCF single 1.524 0.020
GM3 HCF1 CCF single 1.092 0.020
GM3 HCF2 CCF single 1.092 0.020
GM3 CCH CCG single 1.524 0.020
GM3 HCG1 CCG single 1.092 0.020
GM3 HCG2 CCG single 1.092 0.020
GM3 CCI CCH single 1.524 0.020
GM3 HCH1 CCH single 1.092 0.020
GM3 HCH2 CCH single 1.092 0.020
GM3 CCJ CCI single 1.524 0.020
GM3 HCI1 CCI single 1.092 0.020
GM3 HCI2 CCI single 1.092 0.020
GM3 CCK CCJ single 1.524 0.020
GM3 HCJ1 CCJ single 1.092 0.020
GM3 HCJ2 CCJ single 1.092 0.020
GM3 CCL CCK single 1.524 0.020
GM3 HCK1 CCK single 1.092 0.020
GM3 HCK2 CCK single 1.092 0.020
GM3 CCM CCL single 1.524 0.020
GM3 HCL1 CCL single 1.092 0.020
GM3 HCL2 CCL single 1.092 0.020
GM3 CCN CCM single 1.524 0.020
GM3 HCM1 CCM single 1.092 0.020
GM3 HCM2 CCM single 1.092 0.020
GM3 CCO CCN single 1.524 0.020
GM3 HCN1 CCN single 1.092 0.020
GM3 HCN2 CCN single 1.092 0.020
GM3 CCP CCO single 1.513 0.020
GM3 HCO1 CCO single 1.092 0.020
GM3 HCO2 CCO single 1.092 0.020
GM3 HCP1 CCP single 1.059 0.020
GM3 HCP2 CCP single 1.059 0.020
GM3 HCP3 CCP 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
GM3 OBT CBR NAZ 123.000 3.000
GM3 OBT CBR CBS 120.500 3.000
GM3 NAZ CBR CBS 116.500 3.000
GM3 CBR NAZ HAZ 120.000 3.000
GM3 CBR NAZ CAY 121.500 3.000
GM3 HAZ NAZ CAY 118.500 3.000
GM3 NAZ CAY HAY 108.550 3.000
GM3 NAZ CAY CAX 110.000 3.000
GM3 NAZ CAY CBA 110.000 3.000
GM3 HAY CAY CAX 108.340 3.000
GM3 HAY CAY CBA 108.340 3.000
GM3 CAX CAY CBA 111.000 3.000
GM3 CAY CAX HAX1 109.470 3.000
GM3 CAY CAX HAX2 109.470 3.000
GM3 CAY CAX OAD 109.470 3.000
GM3 HAX1 CAX HAX2 107.900 3.000
GM3 HAX1 CAX OAD 109.470 3.000
GM3 HAX2 CAX OAD 109.470 3.000
GM3 CAX OAD CAB 111.800 3.000
GM3 OAD CAB HAB 109.470 3.000
GM3 OAD CAB OAU 109.470 3.000
GM3 OAD CAB CAO 109.470 3.000
GM3 HAB CAB OAU 109.470 3.000
GM3 HAB CAB CAO 108.340 3.000
GM3 OAU CAB CAO 109.470 3.000
GM3 CAB OAU CAT 111.800 3.000
GM3 OAU CAT HAT 109.470 3.000
GM3 OAU CAT CAV 109.470 3.000
GM3 OAU CAT CAS 109.470 3.000
GM3 HAT CAT CAV 108.340 3.000
GM3 HAT CAT CAS 108.340 3.000
GM3 CAV CAT CAS 111.000 3.000
GM3 CAT CAV HAV1 109.470 3.000
GM3 CAT CAV HAV2 109.470 3.000
GM3 CAT CAV OAW 109.470 3.000
GM3 HAV1 CAV HAV2 107.900 3.000
GM3 HAV1 CAV OAW 109.470 3.000
GM3 HAV2 CAV OAW 109.470 3.000
GM3 CAV OAW HAW 109.470 3.000
GM3 CAT CAS HAS 108.340 3.000
GM3 CAT CAS O1 109.470 3.000
GM3 CAT CAS CAQ 111.000 3.000
GM3 HAS CAS O1 109.470 3.000
GM3 HAS CAS CAQ 108.340 3.000
GM3 O1 CAS CAQ 109.470 3.000
GM3 CAS O1 H1 109.470 3.000
GM3 CAS CAQ HAQ 108.340 3.000
GM3 CAS CAQ OAR 109.470 3.000
GM3 CAS CAQ CAO 111.000 3.000
GM3 HAQ CAQ OAR 109.470 3.000
GM3 HAQ CAQ CAO 108.340 3.000
GM3 OAR CAQ CAO 109.470 3.000
GM3 CAQ OAR HAR 109.470 3.000
GM3 CAQ CAO HAO 108.340 3.000
GM3 CAQ CAO OAP 109.470 3.000
GM3 CAQ CAO CAB 111.000 3.000
GM3 HAO CAO OAP 109.470 3.000
GM3 HAO CAO CAB 108.340 3.000
GM3 OAP CAO CAB 109.470 3.000
GM3 CAO OAP HAP 109.470 3.000
GM3 CAY CBA HBA 108.340 3.000
GM3 CAY CBA CBC 111.000 3.000
GM3 CAY CBA OBB 109.470 3.000
GM3 HBA CBA CBC 108.340 3.000
GM3 HBA CBA OBB 109.470 3.000
GM3 CBC CBA OBB 109.470 3.000
GM3 CBA CBC HBC1 109.470 3.000
GM3 CBA CBC HBC2 109.470 3.000
GM3 CBA CBC CBD 111.000 3.000
GM3 HBC1 CBC HBC2 107.900 3.000
GM3 HBC1 CBC CBD 109.470 3.000
GM3 HBC2 CBC CBD 109.470 3.000
GM3 CBC CBD HBD1 109.470 3.000
GM3 CBC CBD HBD2 109.470 3.000
GM3 CBC CBD CBE 111.000 3.000
GM3 HBD1 CBD HBD2 107.900 3.000
GM3 HBD1 CBD CBE 109.470 3.000
GM3 HBD2 CBD CBE 109.470 3.000
GM3 CBD CBE HBE1 109.470 3.000
GM3 CBD CBE HBE2 109.470 3.000
GM3 CBD CBE CBF 111.000 3.000
GM3 HBE1 CBE HBE2 107.900 3.000
GM3 HBE1 CBE CBF 109.470 3.000
GM3 HBE2 CBE CBF 109.470 3.000
GM3 CBE CBF HBF1 109.470 3.000
GM3 CBE CBF HBF2 109.470 3.000
GM3 CBE CBF CBG 111.000 3.000
GM3 HBF1 CBF HBF2 107.900 3.000
GM3 HBF1 CBF CBG 109.470 3.000
GM3 HBF2 CBF CBG 109.470 3.000
GM3 CBF CBG HBG1 109.470 3.000
GM3 CBF CBG HBG2 109.470 3.000
GM3 CBF CBG CBH 111.000 3.000
GM3 HBG1 CBG HBG2 107.900 3.000
GM3 HBG1 CBG CBH 109.470 3.000
GM3 HBG2 CBG CBH 109.470 3.000
GM3 CBG CBH HBH1 109.470 3.000
GM3 CBG CBH HBH2 109.470 3.000
GM3 CBG CBH CBI 111.000 3.000
GM3 HBH1 CBH HBH2 107.900 3.000
GM3 HBH1 CBH CBI 109.470 3.000
GM3 HBH2 CBH CBI 109.470 3.000
GM3 CBH CBI HBI1 109.470 3.000
GM3 CBH CBI HBI2 109.470 3.000
GM3 CBH CBI CBJ 111.000 3.000
GM3 HBI1 CBI HBI2 107.900 3.000
GM3 HBI1 CBI CBJ 109.470 3.000
GM3 HBI2 CBI CBJ 109.470 3.000
GM3 CBI CBJ HBJ1 109.470 3.000
GM3 CBI CBJ HBJ2 109.470 3.000
GM3 CBI CBJ CBK 111.000 3.000
GM3 HBJ1 CBJ HBJ2 107.900 3.000
GM3 HBJ1 CBJ CBK 109.470 3.000
GM3 HBJ2 CBJ CBK 109.470 3.000
GM3 CBJ CBK HBK1 109.470 3.000
GM3 CBJ CBK HBK2 109.470 3.000
GM3 CBJ CBK CBL 111.000 3.000
GM3 HBK1 CBK HBK2 107.900 3.000
GM3 HBK1 CBK CBL 109.470 3.000
GM3 HBK2 CBK CBL 109.470 3.000
GM3 CBK CBL HBL1 109.470 3.000
GM3 CBK CBL HBL2 109.470 3.000
GM3 CBK CBL CBM 111.000 3.000
GM3 HBL1 CBL HBL2 107.900 3.000
GM3 HBL1 CBL CBM 109.470 3.000
GM3 HBL2 CBL CBM 109.470 3.000
GM3 CBL CBM HBM1 109.470 3.000
GM3 CBL CBM HBM2 109.470 3.000
GM3 CBL CBM CBN 111.000 3.000
GM3 HBM1 CBM HBM2 107.900 3.000
GM3 HBM1 CBM CBN 109.470 3.000
GM3 HBM2 CBM CBN 109.470 3.000
GM3 CBM CBN HBN1 109.470 3.000
GM3 CBM CBN HBN2 109.470 3.000
GM3 CBM CBN CBO 111.000 3.000
GM3 HBN1 CBN HBN2 107.900 3.000
GM3 HBN1 CBN CBO 109.470 3.000
GM3 HBN2 CBN CBO 109.470 3.000
GM3 CBN CBO HBO1 109.470 3.000
GM3 CBN CBO HBO2 109.470 3.000
GM3 CBN CBO CBP 111.000 3.000
GM3 HBO1 CBO HBO2 107.900 3.000
GM3 HBO1 CBO CBP 109.470 3.000
GM3 HBO2 CBO CBP 109.470 3.000
GM3 CBO CBP HBP1 109.470 3.000
GM3 CBO CBP HBP2 109.470 3.000
GM3 CBO CBP CBQ 111.000 3.000
GM3 HBP1 CBP HBP2 107.900 3.000
GM3 HBP1 CBP CBQ 109.470 3.000
GM3 HBP2 CBP CBQ 109.470 3.000
GM3 CBP CBQ HBQ1 109.470 3.000
GM3 CBP CBQ HBQ2 109.470 3.000
GM3 CBP CBQ CB1 111.000 3.000
GM3 HBQ1 CBQ HBQ2 107.900 3.000
GM3 HBQ1 CBQ CB1 109.470 3.000
GM3 HBQ2 CBQ CB1 109.470 3.000
GM3 CBQ CB1 HB11 109.470 3.000
GM3 CBQ CB1 HB12 109.470 3.000
GM3 CBQ CB1 CB2 111.000 3.000
GM3 HB11 CB1 HB12 107.900 3.000
GM3 HB11 CB1 CB2 109.470 3.000
GM3 HB12 CB1 CB2 109.470 3.000
GM3 CB1 CB2 HB23 109.470 3.000
GM3 CB1 CB2 HB22 109.470 3.000
GM3 CB1 CB2 HB21 109.470 3.000
GM3 HB23 CB2 HB22 109.470 3.000
GM3 HB23 CB2 HB21 109.470 3.000
GM3 HB22 CB2 HB21 109.470 3.000
GM3 CBA OBB HBB 109.470 3.000
GM3 CBR CBS HBS1 109.470 3.000
GM3 CBR CBS HBS2 109.470 3.000
GM3 CBR CBS CBU 109.470 3.000
GM3 HBS1 CBS HBS2 107.900 3.000
GM3 HBS1 CBS CBU 109.470 3.000
GM3 HBS2 CBS CBU 109.470 3.000
GM3 CBS CBU HBU1 109.470 3.000
GM3 CBS CBU HBU2 109.470 3.000
GM3 CBS CBU CBV 111.000 3.000
GM3 HBU1 CBU HBU2 107.900 3.000
GM3 HBU1 CBU CBV 109.470 3.000
GM3 HBU2 CBU CBV 109.470 3.000
GM3 CBU CBV HBV1 109.470 3.000
GM3 CBU CBV HBV2 109.470 3.000
GM3 CBU CBV CBW 111.000 3.000
GM3 HBV1 CBV HBV2 107.900 3.000
GM3 HBV1 CBV CBW 109.470 3.000
GM3 HBV2 CBV CBW 109.470 3.000
GM3 CBV CBW HBW1 109.470 3.000
GM3 CBV CBW HBW2 109.470 3.000
GM3 CBV CBW CBX 111.000 3.000
GM3 HBW1 CBW HBW2 107.900 3.000
GM3 HBW1 CBW CBX 109.470 3.000
GM3 HBW2 CBW CBX 109.470 3.000
GM3 CBW CBX HBX1 109.470 3.000
GM3 CBW CBX HBX2 109.470 3.000
GM3 CBW CBX CBY 111.000 3.000
GM3 HBX1 CBX HBX2 107.900 3.000
GM3 HBX1 CBX CBY 109.470 3.000
GM3 HBX2 CBX CBY 109.470 3.000
GM3 CBX CBY HBY1 109.470 3.000
GM3 CBX CBY HBY2 109.470 3.000
GM3 CBX CBY CBZ 111.000 3.000
GM3 HBY1 CBY HBY2 107.900 3.000
GM3 HBY1 CBY CBZ 109.470 3.000
GM3 HBY2 CBY CBZ 109.470 3.000
GM3 CBY CBZ HBZ1 109.470 3.000
GM3 CBY CBZ HBZ2 109.470 3.000
GM3 CBY CBZ CCA 111.000 3.000
GM3 HBZ1 CBZ HBZ2 107.900 3.000
GM3 HBZ1 CBZ CCA 109.470 3.000
GM3 HBZ2 CBZ CCA 109.470 3.000
GM3 CBZ CCA HCA1 109.470 3.000
GM3 CBZ CCA HCA2 109.470 3.000
GM3 CBZ CCA CCB 111.000 3.000
GM3 HCA1 CCA HCA2 107.900 3.000
GM3 HCA1 CCA CCB 109.470 3.000
GM3 HCA2 CCA CCB 109.470 3.000
GM3 CCA CCB HCB1 109.470 3.000
GM3 CCA CCB HCB2 109.470 3.000
GM3 CCA CCB CCC 111.000 3.000
GM3 HCB1 CCB HCB2 107.900 3.000
GM3 HCB1 CCB CCC 109.470 3.000
GM3 HCB2 CCB CCC 109.470 3.000
GM3 CCB CCC HCC1 109.470 3.000
GM3 CCB CCC HCC2 109.470 3.000
GM3 CCB CCC CCD 111.000 3.000
GM3 HCC1 CCC HCC2 107.900 3.000
GM3 HCC1 CCC CCD 109.470 3.000
GM3 HCC2 CCC CCD 109.470 3.000
GM3 CCC CCD HCD1 109.470 3.000
GM3 CCC CCD HCD2 109.470 3.000
GM3 CCC CCD CCE 111.000 3.000
GM3 HCD1 CCD HCD2 107.900 3.000
GM3 HCD1 CCD CCE 109.470 3.000
GM3 HCD2 CCD CCE 109.470 3.000
GM3 CCD CCE HCE1 109.470 3.000
GM3 CCD CCE HCE2 109.470 3.000
GM3 CCD CCE CCF 111.000 3.000
GM3 HCE1 CCE HCE2 107.900 3.000
GM3 HCE1 CCE CCF 109.470 3.000
GM3 HCE2 CCE CCF 109.470 3.000
GM3 CCE CCF HCF1 109.470 3.000
GM3 CCE CCF HCF2 109.470 3.000
GM3 CCE CCF CCG 111.000 3.000
GM3 HCF1 CCF HCF2 107.900 3.000
GM3 HCF1 CCF CCG 109.470 3.000
GM3 HCF2 CCF CCG 109.470 3.000
GM3 CCF CCG HCG1 109.470 3.000
GM3 CCF CCG HCG2 109.470 3.000
GM3 CCF CCG CCH 111.000 3.000
GM3 HCG1 CCG HCG2 107.900 3.000
GM3 HCG1 CCG CCH 109.470 3.000
GM3 HCG2 CCG CCH 109.470 3.000
GM3 CCG CCH HCH1 109.470 3.000
GM3 CCG CCH HCH2 109.470 3.000
GM3 CCG CCH CCI 111.000 3.000
GM3 HCH1 CCH HCH2 107.900 3.000
GM3 HCH1 CCH CCI 109.470 3.000
GM3 HCH2 CCH CCI 109.470 3.000
GM3 CCH CCI HCI1 109.470 3.000
GM3 CCH CCI HCI2 109.470 3.000
GM3 CCH CCI CCJ 111.000 3.000
GM3 HCI1 CCI HCI2 107.900 3.000
GM3 HCI1 CCI CCJ 109.470 3.000
GM3 HCI2 CCI CCJ 109.470 3.000
GM3 CCI CCJ HCJ1 109.470 3.000
GM3 CCI CCJ HCJ2 109.470 3.000
GM3 CCI CCJ CCK 111.000 3.000
GM3 HCJ1 CCJ HCJ2 107.900 3.000
GM3 HCJ1 CCJ CCK 109.470 3.000
GM3 HCJ2 CCJ CCK 109.470 3.000
GM3 CCJ CCK HCK1 109.470 3.000
GM3 CCJ CCK HCK2 109.470 3.000
GM3 CCJ CCK CCL 111.000 3.000
GM3 HCK1 CCK HCK2 107.900 3.000
GM3 HCK1 CCK CCL 109.470 3.000
GM3 HCK2 CCK CCL 109.470 3.000
GM3 CCK CCL HCL1 109.470 3.000
GM3 CCK CCL HCL2 109.470 3.000
GM3 CCK CCL CCM 111.000 3.000
GM3 HCL1 CCL HCL2 107.900 3.000
GM3 HCL1 CCL CCM 109.470 3.000
GM3 HCL2 CCL CCM 109.470 3.000
GM3 CCL CCM HCM1 109.470 3.000
GM3 CCL CCM HCM2 109.470 3.000
GM3 CCL CCM CCN 111.000 3.000
GM3 HCM1 CCM HCM2 107.900 3.000
GM3 HCM1 CCM CCN 109.470 3.000
GM3 HCM2 CCM CCN 109.470 3.000
GM3 CCM CCN HCN1 109.470 3.000
GM3 CCM CCN HCN2 109.470 3.000
GM3 CCM CCN CCO 111.000 3.000
GM3 HCN1 CCN HCN2 107.900 3.000
GM3 HCN1 CCN CCO 109.470 3.000
GM3 HCN2 CCN CCO 109.470 3.000
GM3 CCN CCO HCO1 109.470 3.000
GM3 CCN CCO HCO2 109.470 3.000
GM3 CCN CCO CCP 111.000 3.000
GM3 HCO1 CCO HCO2 107.900 3.000
GM3 HCO1 CCO CCP 109.470 3.000
GM3 HCO2 CCO CCP 109.470 3.000
GM3 CCO CCP HCP3 109.470 3.000
GM3 CCO CCP HCP2 109.470 3.000
GM3 CCO CCP HCP1 109.470 3.000
GM3 HCP3 CCP HCP2 109.470 3.000
GM3 HCP3 CCP HCP1 109.470 3.000
GM3 HCP2 CCP HCP1 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
GM3 CONST_1 OBT CBR NAZ CAY 0.000 0.000 0
GM3 var_1 CBR NAZ CAY CBA -89.184 20.000 3
GM3 var_2 NAZ CAY CAX OAD -56.712 20.000 3
GM3 var_3 CAY CAX OAD CAB 177.776 20.000 1
GM3 var_4 CAX OAD CAB OAU 54.641 20.000 1
GM3 var_5 OAD CAB CAO CAQ -60.000 20.000 3
GM3 var_6 OAD CAB OAU CAT 60.000 20.000 1
GM3 var_7 CAB OAU CAT CAS 60.000 20.000 1
GM3 var_8 OAU CAT CAV OAW 57.818 20.000 3
GM3 var_9 CAT CAV OAW HAW -130.553 20.000 1
GM3 var_10 OAU CAT CAS CAQ -60.000 20.000 3
GM3 var_11 CAT CAS O1 H1 164.277 20.000 1
GM3 var_12 CAT CAS CAQ CAO 60.000 20.000 3
GM3 var_13 CAS CAQ OAR HAR 77.902 20.000 1
GM3 var_14 CAS CAQ CAO OAP 180.000 20.000 3
GM3 var_15 CAQ CAO OAP HAP 153.721 20.000 1
GM3 var_16 NAZ CAY CBA OBB -61.669 20.000 3
GM3 var_17 CAY CBA CBC CBD -62.434 20.000 3
GM3 var_18 CBA CBC CBD CBE -176.375 20.000 3
GM3 var_19 CBC CBD CBE CBF -176.663 20.000 3
GM3 var_20 CBD CBE CBF CBG -176.765 20.000 3
GM3 var_21 CBE CBF CBG CBH -178.968 20.000 3
GM3 var_22 CBF CBG CBH CBI 179.532 20.000 3
GM3 var_23 CBG CBH CBI CBJ 178.441 20.000 3
GM3 var_24 CBH CBI CBJ CBK 178.646 20.000 3
GM3 var_25 CBI CBJ CBK CBL -178.714 20.000 3
GM3 var_26 CBJ CBK CBL CBM -176.468 20.000 3
GM3 var_27 CBK CBL CBM CBN 177.421 20.000 3
GM3 var_28 CBL CBM CBN CBO -179.647 20.000 3
GM3 var_29 CBM CBN CBO CBP -178.494 20.000 3
GM3 var_30 CBN CBO CBP CBQ -179.094 20.000 3
GM3 var_31 CBO CBP CBQ CB1 176.471 20.000 3
GM3 var_32 CBP CBQ CB1 CB2 -177.318 20.000 3
GM3 var_33 CBQ CB1 CB2 HB21 -54.485 20.000 3
GM3 var_34 CAY CBA OBB HBB 61.549 20.000 1
GM3 var_35 OBT CBR CBS CBU 0.103 20.000 3
GM3 var_36 CBR CBS CBU CBV -179.595 20.000 3
GM3 var_37 CBS CBU CBV CBW 178.910 20.000 3
GM3 var_38 CBU CBV CBW CBX -179.893 20.000 3
GM3 var_39 CBV CBW CBX CBY -179.051 20.000 3
GM3 var_40 CBW CBX CBY CBZ -177.485 20.000 3
GM3 var_41 CBX CBY CBZ CCA -179.235 20.000 3
GM3 var_42 CBY CBZ CCA CCB -179.106 20.000 3
GM3 var_43 CBZ CCA CCB CCC -178.937 20.000 3
GM3 var_44 CCA CCB CCC CCD -177.653 20.000 3
GM3 var_45 CCB CCC CCD CCE -178.394 20.000 3
GM3 var_46 CCC CCD CCE CCF 179.599 20.000 3
GM3 var_47 CCD CCE CCF CCG -179.427 20.000 3
GM3 var_48 CCE CCF CCG CCH 179.674 20.000 3
GM3 var_49 CCF CCG CCH CCI -178.779 20.000 3
GM3 var_50 CCG CCH CCI CCJ -179.684 20.000 3
GM3 var_51 CCH CCI CCJ CCK 179.039 20.000 3
GM3 var_52 CCI CCJ CCK CCL 176.921 20.000 3
GM3 var_53 CCJ CCK CCL CCM -179.380 20.000 3
GM3 var_54 CCK CCL CCM CCN -178.605 20.000 3
GM3 var_55 CCL CCM CCN CCO 178.756 20.000 3
GM3 var_56 CCM CCN CCO CCP -178.693 20.000 3
GM3 var_57 CCN CCO CCP HCP1 179.859 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
GM3 chir_01 CBA OBB CBC CAY positiv
GM3 chir_02 CAY CBA CAX NAZ positiv
GM3 chir_03 CAB OAD CAO OAU positiv
GM3 chir_04 CAO CAB OAP CAQ positiv
GM3 chir_05 CAQ CAO OAR CAS negativ
GM3 chir_06 CAS CAQ O1 CAT positiv
GM3 chir_07 CAT CAS CAV OAU 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
GM3 plan-1 NAZ 0.020
GM3 plan-1 CAY 0.020
GM3 plan-1 CBR 0.020
GM3 plan-1 HAZ 0.020
GM3 plan-2 CBR 0.020
GM3 plan-2 NAZ 0.020
GM3 plan-2 OBT 0.020
GM3 plan-2 CBS 0.020
GM3 plan-2 HAZ 0.020
# ------------------------------------------------------
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