# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 05:01:44 2020
#   Inital geometry file: a 326 line input string
#   Ligand name: N-{(1S,2R)-1-[(alpha-D-glucopyranosyloxy)methyl]-2-hydroxynonadecyl}tetracosanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 GM3  GM3  N-{(1S,2R)-1-[(alpha-D-glucopyranosyloxy)methyl]-2-hydroxynonadecyl}tetracosanamide  ligand  158  59  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 GM3  OBB   O  OH1   0  -0.674   6.4231   1.6869    1.4708
 GM3  CBA   C  CH1   0   0.060   6.0083   2.9214    2.0202
 GM3  CBC   C  CH2   0  -0.472   5.6625   2.6790    3.4831
 GM3  CBD   C  CH2   0  -0.442   5.2002   3.9255    4.2303
 GM3  CBE   C  CH2   0  -0.405   5.0210   3.6694    5.7216
 GM3  CBF   C  CH2   0  -0.417   4.6383   4.9179    6.5060
 GM3  CBG   C  CH2   0  -0.412   4.4289   4.6476    7.9908
 GM3  CBH   C  CH2   0  -0.411   4.1188   5.9030    8.7968
 GM3  CBI   C  CH2   0  -0.411   3.8771   5.6233   10.2748
 GM3  CBJ   C  CH2   0  -0.411   3.5947   6.8793   11.0899
 GM3  CBK   C  CH2   0  -0.411   3.3352   6.5945   12.5640
 GM3  CBL   C  CH2   0  -0.411   3.0595   7.8501   13.3821
 GM3  CBM   C  CH2   0  -0.411   2.7870   7.5631   14.8533
 GM3  CBN   C  CH2   0  -0.411   2.5097   8.8186   15.6713
 GM3  CBO   C  CH2   0  -0.411   2.2259   8.5309   17.1403
 GM3  CBP   C  CH2   0  -0.411   1.9422   9.7862   17.9564
 GM3  CBQ   C  CH2   0  -0.406   1.6495   9.4984   19.4235
 GM3  CB1   C  CH2   0  -0.418   1.3524  10.7521   20.2375
 GM3  CB2   C  CH3   0  -0.662   1.0613  10.4535   21.7018
 GM3  CAY   C  CH1   0  -0.153   4.8627   3.5365    1.2013
 GM3  CAX   C  CH2   0  -0.150   3.5929   2.7043    1.2409
 GM3  OAD   O  O2    0  -0.480   2.6067   3.3674    0.4784
 GM3  CAB   C  CH1   0   0.238   1.3005   3.0256    0.7908
 GM3  CAO   C  CH1   0   0.004   0.3807   3.5597   -0.3134
 GM3  OAP   O  OH1   0  -0.660   0.7739   3.1237   -1.5854
 GM3  CAQ   C  CH1   0   0.012   0.3756   5.0795   -0.2935
 GM3  OAR   O  OH1   0  -0.670  -0.5559   5.5312   -1.2449
 GM3  CAS   C  CH1   0  -0.002   0.0145   5.5690    1.1079
 GM3  O1    O  OH1   0  -0.674   0.1149   6.9771    1.1005
 GM3  CAT   C  CH1   0  -0.035   0.9501   4.9484    2.1452
 GM3  CAV   C  CH2   0  -0.171   0.5563   5.2871    3.5707
 GM3  OAW   O  OH1   0  -0.653   1.4796   4.8071    4.5186
 GM3  OAU   O  O2    0  -0.510   0.9054   3.5320    2.0383
 GM3  NAZ   N  NH1   0  -0.649   5.2741   3.7347   -0.1739
 GM3  CBR   C  C     0   0.570   5.5912   4.9329   -0.7016
 GM3  OBT   O  O     0  -0.499   5.6949   5.9496   -0.0302
 GM3  CBS   C  CH2   0  -0.587   5.7966   4.9304   -2.2014
 GM3  CBU   C  CH2   0  -0.413   6.8637   5.9120   -2.6659
 GM3  CBV   C  CH2   0  -0.415   7.0288   5.9090   -4.1801
 GM3  CBW   C  CH2   0  -0.413   8.0992   6.8809   -4.6600
 GM3  CBX   C  CH2   0  -0.412   8.2808   6.8791   -6.1727
 GM3  CBY   C  CH2   0  -0.412   9.3580   7.8461   -6.6478
 GM3  CBZ   C  CH2   0  -0.412   9.5533   7.8393   -8.1589
 GM3  CCA   C  CH2   0  -0.412  10.6368   8.8022   -8.6281
 GM3  CCB   C  CH2   0  -0.412  10.8443   8.7907  -10.1376
 GM3  CCC   C  CH2   0  -0.412  11.9335   9.7499  -10.6011
 GM3  CCD   C  CH2   0  -0.412  12.1516   9.7345  -12.1091
 GM3  CCE   C  CH2   0  -0.412  13.2455  10.6909  -12.5674
 GM3  CCF   C  CH2   0  -0.412  13.4724  10.6727  -14.0740
 GM3  CCG   C  CH2   0  -0.412  14.5699  11.6271  -14.5278
 GM3  CCH   C  CH2   0  -0.412  14.8040  11.6070  -16.0334
 GM3  CCI   C  CH2   0  -0.412  15.9043  12.5600  -16.4833
 GM3  CCJ   C  CH2   0  -0.412  16.1438  12.5392  -17.9880
 GM3  CCK   C  CH2   0  -0.411  17.2464  13.4911  -18.4346
 GM3  CCL   C  CH2   0  -0.411  17.4891  13.4707  -19.9388
 GM3  CCM   C  CH2   0  -0.411  18.5938  14.4214  -20.3830
 GM3  CCN   C  CH2   0  -0.406  18.8369  14.4028  -21.8870
 GM3  CCO   C  CH2   0  -0.419  19.9444  15.3508  -22.3310
 GM3  CCP   C  CH3   0  -0.662  20.1765  15.3272  -23.8355
 GM3  HBB   H  HOH1  0   0.447   6.8572   1.8604    0.6296
 GM3  HBA   H  HCH1  0   0.218   6.8335   3.6480    1.9872
 GM3  HBC1  H  HCH2  0   0.224   4.9057   1.8923    3.5696
 GM3  HBC2  H  HCH2  0   0.239   6.5600   2.2891    3.9732
 GM3  HBD1  H  HCH2  0   0.217   5.9305   4.7290    4.0829
 GM3  HBD2  H  HCH2  0   0.215   4.2523   4.2948    3.8254
 GM3  HBE1  H  HCH2  0   0.208   4.2547   2.8996    5.8656
 GM3  HBE2  H  HCH2  0   0.209   5.9482   3.2542    6.1318
 GM3  HBF1  H  HCH2  0   0.204   5.4204   5.6751    6.3806
 GM3  HBF2  H  HCH2  0   0.214   3.7242   5.3452    6.0816
 GM3  HBG1  H  HCH2  0   0.205   5.3240   4.1677    8.4023
 GM3  HBG2  H  HCH2  0   0.206   3.6142   3.9258    8.1151
 GM3  HBH1  H  HCH2  0   0.205   3.2385   6.3993    8.3734
 GM3  HBH2  H  HCH2  0   0.206   4.9467   6.6129    8.6913
 GM3  HBI1  H  HCH2  0   0.205   4.7496   5.1095   10.6937
 GM3  HBI2  H  HCH2  0   0.206   3.0373   4.9273   10.3788
 GM3  HBJ1  H  HCH2  0   0.206   4.4405   7.5694   10.9962
 GM3  HBJ2  H  HCH2  0   0.205   2.7299   7.4007   10.6644
 GM3  HBK1  H  HCH2  0   0.206   2.4859   5.9085   12.6564
 GM3  HBK2  H  HCH2  0   0.205   4.1971   6.0680   12.9887
 GM3  HBL1  H  HCH2  0   0.205   2.2027   8.3810   12.9524
 GM3  HBL2  H  HCH2  0   0.206   3.9123   8.5327   13.2965
 GM3  HBM1  H  HCH2  0   0.206   1.9340   6.8806   14.9378
 GM3  HBM2  H  HCH2  0   0.205   3.6432   7.0322   15.2840
 GM3  HBN1  H  HCH2  0   0.206   3.3651   9.4986   15.5925
 GM3  HBN2  H  HCH2  0   0.205   1.6576   9.3526   15.2363
 GM3  HBO1  H  HCH2  0   0.206   1.3722   7.8486   17.2180
 GM3  HBO2  H  HCH2  0   0.205   3.0787   7.9996   17.5772
 GM3  HBP1  H  HCH2  0   0.205   1.0922  10.3191   17.5159
 GM3  HBP2  H  HCH2  0   0.206   2.7973  10.4672   17.8827
 GM3  HBQ1  H  HCH2  0   0.205   0.7990   8.8114   19.4966
 GM3  HBQ2  H  HCH2  0   0.205   2.5020   8.9723   19.8677
 GM3  HB11  H  HCH2  0   0.209   0.4991  11.2759   19.7950
 GM3  HB12  H  HCH2  0   0.210   2.2003  11.4399   20.1637
 GM3  HB21  H  HCH3  0   0.215   0.2092   9.7784   21.8041
 GM3  HB22  H  HCH3  0   0.215   1.9163   9.9786   22.1866
 GM3  HB23  H  HCH3  0   0.225   0.8301  11.3622   22.2590
 GM3  HAY   H  HCH1  0   0.259   4.6437   4.5225    1.6184
 GM3  HAX1  H  HCH2  0   0.227   3.2788   2.5834    2.2814
 GM3  HAX2  H  HCH2  0   0.223   3.7714   1.6984    0.8386
 GM3  HAB   H  HCH1  0   0.236   1.1857   1.9358    0.8785
 GM3  HAO   H  HCH1  0   0.223  -0.6339   3.2098   -0.0709
 GM3  HAP   H  HOH1  0   0.454   0.5985   2.1801   -1.6536
 GM3  HAQ   H  HCH1  0   0.216   1.3873   5.4417   -0.5348
 GM3  HAR   H  HOH1  0   0.448  -0.5684   6.4934   -1.2038
 GM3  HAS   H  HCH1  0   0.223  -1.0157   5.2508    1.3252
 GM3  H1    H  HOH1  0   0.463  -0.5436   7.3435    1.6966
 GM3  HAT   H  HCH1  0   0.227   1.9705   5.3176    1.9703
 GM3  HAV1  H  HCH2  0   0.202  -0.4578   4.9119    3.7651
 GM3  HAV2  H  HCH2  0   0.227   0.5281   6.3719    3.6821
 GM3  HAW   H  HOH1  0   0.447   1.5117   3.8480    4.4504
 GM3  HAZ   H  HNH1  0   0.396   5.1619   2.9616   -0.8112
 GM3  HBS1  H  HCH2  0   0.266   4.8351   5.1894   -2.6596
 GM3  HBS2  H  HCH2  0   0.248   6.0351   3.9228   -2.5524
 GM3  HBU1  H  HCH2  0   0.221   7.8202   5.6609   -2.1970
 GM3  HBU2  H  HCH2  0   0.223   6.6083   6.9191   -2.3288
 GM3  HBV1  H  HCH2  0   0.211   7.2792   4.8979   -4.5193
 GM3  HBV2  H  HCH2  0   0.211   6.0717   6.1591   -4.6511
 GM3  HBW1  H  HCH2  0   0.208   7.8463   7.8929   -4.3252
 GM3  HBW2  H  HCH2  0   0.208   9.0531   6.6329   -4.1814
 GM3  HBX1  H  HCH2  0   0.207   7.3287   7.1306   -6.6533
 GM3  HBX2  H  HCH2  0   0.207   8.5307   5.8660   -6.5065
 GM3  HBY1  H  HCH2  0   0.206  10.3073   7.5975   -6.1601
 GM3  HBY2  H  HCH2  0   0.207   9.1056   8.8603   -6.3187
 GM3  HBZ1  H  HCH2  0   0.206   8.6060   8.0914   -8.6486
 GM3  HBZ2  H  HCH2  0   0.206   9.8035   6.8244   -8.4875
 GM3  HCA1  H  HCH2  0   0.205  11.5817   8.5527   -8.1321
 GM3  HCA2  H  HCH2  0   0.206  10.3843   9.8179   -8.3040
 GM3  HCB1  H  HCH2  0   0.206   9.9014   9.0434  -10.6354
 GM3  HCB2  H  HCH2  0   0.206  11.0948   7.7743  -10.4614
 GM3  HCC1  H  HCH2  0   0.205  12.8742   9.4994  -10.0979
 GM3  HCC2  H  HCH2  0   0.206  11.6810  10.7670  -10.2812
 GM3  HCD1  H  HCH2  0   0.206  11.2125   9.9875  -12.6139
 GM3  HCD2  H  HCH2  0   0.206  12.4026   8.7170  -12.4288
 GM3  HCE1  H  HCH2  0   0.206  12.9929  11.7090  -12.2508
 GM3  HCE2  H  HCH2  0   0.205  14.1828  10.4396  -12.0582
 GM3  HCF1  H  HCH2  0   0.206  12.5365  10.9260  -14.5846
 GM3  HCF2  H  HCH2  0   0.206  13.7239   9.6543  -14.3906
 GM3  HCG1  H  HCH2  0   0.206  14.3172  12.6458  -14.2135
 GM3  HCG2  H  HCH2  0   0.205  15.5044  11.3751  -14.0139
 GM3  HCH1  H  HCH2  0   0.206  13.8706  11.8606  -16.5485
 GM3  HCH2  H  HCH2  0   0.206  15.0560  10.5881  -16.3478
 GM3  HCI1  H  HCH2  0   0.205  16.8366  12.3074  -15.9657
 GM3  HCI2  H  HCH2  0   0.206  15.6514  13.5792  -16.1704
 GM3  HCJ1  H  HCH2  0   0.206  15.2123  12.7933  -18.5063
 GM3  HCJ2  H  HCH2  0   0.206  16.3960  11.5199  -18.3011
 GM3  HCK1  H  HCH2  0   0.206  16.9939  14.5104  -18.1218
 GM3  HCK2  H  HCH2  0   0.205  18.1772  13.2371  -17.9150
 GM3  HCL1  H  HCH2  0   0.206  17.7405  12.4513  -20.2519
 GM3  HCL2  H  HCH2  0   0.206  16.5590  13.7263  -20.4588
 GM3  HCM1  H  HCH2  0   0.205  19.5238  14.1648  -19.8632
 GM3  HCM2  H  HCH2  0   0.206  18.3429  15.4406  -20.0687
 GM3  HCN1  H  HCH2  0   0.205  19.0860  13.3834  -22.2023
 GM3  HCN2  H  HCH2  0   0.205  17.9078  14.6617  -22.4074
 GM3  HCO1  H  HCH2  0   0.210  20.8727  15.0887  -21.8136
 GM3  HCO2  H  HCH2  0   0.210  19.6977  16.3687  -22.0137
 GM3  HCP1  H  HCH3  0   0.225  20.9705  16.0142  -24.1307
 GM3  HCP2  H  HCH3  0   0.215  20.4599  14.3291  -24.1748
 GM3  HCP3  H  HCH3  0   0.215  19.2736  15.6133  -24.3784

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
_chem_comp_bond.value_dist_neutron
 GM3  OBB  CBA   single  1.413  0.020  1.413
 GM3  OBB  HBB   single  0.850  0.020  0.980
 GM3  CBA  CBC   single  1.523  0.020  1.523
 GM3  CBA  CAY   single  1.537  0.020  1.537
 GM3  CBA  HBA   single  0.970  0.020  1.090
 GM3  CBC  CBD   single  1.525  0.020  1.525
 GM3  CBC  HBC1  single  0.970  0.020  1.090
 GM3  CBC  HBC2  single  0.970  0.020  1.090
 GM3  CBD  CBE   single  1.524  0.020  1.524
 GM3  CBD  HBD1  single  0.970  0.020  1.090
 GM3  CBD  HBD2  single  0.970  0.020  1.090
 GM3  CBE  CBF   single  1.523  0.020  1.523
 GM3  CBE  HBE1  single  0.970  0.020  1.090
 GM3  CBE  HBE2  single  0.970  0.020  1.090
 GM3  CBF  CBG   single  1.524  0.020  1.524
 GM3  CBF  HBF1  single  0.970  0.020  1.090
 GM3  CBF  HBF2  single  0.970  0.020  1.090
 GM3  CBG  CBH   single  1.524  0.020  1.524
 GM3  CBG  HBG1  single  0.970  0.020  1.090
 GM3  CBG  HBG2  single  0.970  0.020  1.090
 GM3  CBH  CBI   single  1.524  0.020  1.524
 GM3  CBH  HBH1  single  0.970  0.020  1.090
 GM3  CBH  HBH2  single  0.970  0.020  1.090
 GM3  CBI  CBJ   single  1.524  0.020  1.524
 GM3  CBI  HBI1  single  0.970  0.020  1.090
 GM3  CBI  HBI2  single  0.970  0.020  1.090
 GM3  CBJ  CBK   single  1.524  0.020  1.524
 GM3  CBJ  HBJ1  single  0.970  0.020  1.090
 GM3  CBJ  HBJ2  single  0.970  0.020  1.090
 GM3  CBK  CBL   single  1.524  0.020  1.524
 GM3  CBK  HBK1  single  0.970  0.020  1.090
 GM3  CBK  HBK2  single  0.970  0.020  1.090
 GM3  CBL  CBM   single  1.524  0.020  1.524
 GM3  CBL  HBL1  single  0.970  0.020  1.090
 GM3  CBL  HBL2  single  0.970  0.020  1.090
 GM3  CBM  CBN   single  1.524  0.020  1.524
 GM3  CBM  HBM1  single  0.970  0.020  1.090
 GM3  CBM  HBM2  single  0.970  0.020  1.090
 GM3  CBN  CBO   single  1.524  0.020  1.524
 GM3  CBN  HBN1  single  0.970  0.020  1.090
 GM3  CBN  HBN2  single  0.970  0.020  1.090
 GM3  CBO  CBP   single  1.524  0.020  1.524
 GM3  CBO  HBO1  single  0.970  0.020  1.090
 GM3  CBO  HBO2  single  0.970  0.020  1.090
 GM3  CBP  CBQ   single  1.523  0.020  1.523
 GM3  CBP  HBP1  single  0.970  0.020  1.090
 GM3  CBP  HBP2  single  0.970  0.020  1.090
 GM3  CBQ  CB1   single  1.524  0.020  1.524
 GM3  CBQ  HBQ1  single  0.970  0.020  1.090
 GM3  CBQ  HBQ2  single  0.970  0.020  1.090
 GM3  CB1  CB2   single  1.523  0.020  1.523
 GM3  CB1  HB11  single  0.970  0.020  1.090
 GM3  CB1  HB12  single  0.970  0.020  1.090
 GM3  CB2  HB21  single  0.970  0.020  1.090
 GM3  CB2  HB22  single  0.970  0.020  1.090
 GM3  CB2  HB23  single  0.970  0.020  1.090
 GM3  CAY  CAX   single  1.519  0.020  1.519
 GM3  CAY  NAZ   single  1.449  0.020  1.449
 GM3  CAY  HAY   single  0.970  0.020  1.090
 GM3  CAX  OAD   single  1.412  0.020  1.412
 GM3  CAX  HAX1  single  0.970  0.020  1.090
 GM3  CAX  HAX2  single  0.970  0.020  1.090
 GM3  OAD  CAB   single  1.386  0.020  1.386
 GM3  CAB  CAO   single  1.533  0.020  1.533
 GM3  CAB  OAU   single  1.403  0.020  1.403
 GM3  CAB  HAB   single  0.970  0.020  1.090
 GM3  CAO  OAP   single  1.401  0.020  1.401
 GM3  CAO  CAQ   single  1.520  0.020  1.520
 GM3  CAO  HAO   single  0.970  0.020  1.090
 GM3  OAP  HAP   single  0.850  0.020  0.980
 GM3  CAQ  OAR   single  1.406  0.020  1.406
 GM3  CAQ  CAS   single  1.528  0.020  1.528
 GM3  CAQ  HAQ   single  0.970  0.020  1.090
 GM3  OAR  HAR   single  0.850  0.020  0.980
 GM3  CAS  O1    single  1.412  0.020  1.412
 GM3  CAS  CAT   single  1.529  0.020  1.529
 GM3  CAS  HAS   single  0.970  0.020  1.090
 GM3  O1   H1    single  0.850  0.020  0.980
 GM3  CAT  CAV   single  1.517  0.020  1.517
 GM3  CAT  OAU   single  1.421  0.020  1.421
 GM3  CAT  HAT   single  0.970  0.020  1.090
 GM3  CAV  OAW   single  1.408  0.020  1.408
 GM3  CAV  HAV1  single  0.970  0.020  1.090
 GM3  CAV  HAV2  single  0.970  0.020  1.090
 GM3  OAW  HAW   single  0.850  0.020  0.980
 GM3  NAZ  CBR   single  1.347  0.020  1.347
 GM3  NAZ  HAZ   single  0.860  0.020  1.020
 GM3  CBR  OBT   double  1.223  0.020  1.223
 GM3  CBR  CBS   single  1.514  0.020  1.514
 GM3  CBS  CBU   single  1.522  0.020  1.522
 GM3  CBS  HBS1  single  0.970  0.020  1.090
 GM3  CBS  HBS2  single  0.970  0.020  1.090
 GM3  CBU  CBV   single  1.523  0.020  1.523
 GM3  CBU  HBU1  single  0.970  0.020  1.090
 GM3  CBU  HBU2  single  0.970  0.020  1.090
 GM3  CBV  CBW   single  1.523  0.020  1.523
 GM3  CBV  HBV1  single  0.970  0.020  1.090
 GM3  CBV  HBV2  single  0.970  0.020  1.090
 GM3  CBW  CBX   single  1.524  0.020  1.524
 GM3  CBW  HBW1  single  0.970  0.020  1.090
 GM3  CBW  HBW2  single  0.970  0.020  1.090
 GM3  CBX  CBY   single  1.524  0.020  1.524
 GM3  CBX  HBX1  single  0.970  0.020  1.090
 GM3  CBX  HBX2  single  0.970  0.020  1.090
 GM3  CBY  CBZ   single  1.524  0.020  1.524
 GM3  CBY  HBY1  single  0.970  0.020  1.090
 GM3  CBY  HBY2  single  0.970  0.020  1.090
 GM3  CBZ  CCA   single  1.524  0.020  1.524
 GM3  CBZ  HBZ1  single  0.970  0.020  1.090
 GM3  CBZ  HBZ2  single  0.970  0.020  1.090
 GM3  CCA  CCB   single  1.524  0.020  1.524
 GM3  CCA  HCA1  single  0.970  0.020  1.090
 GM3  CCA  HCA2  single  0.970  0.020  1.090
 GM3  CCB  CCC   single  1.524  0.020  1.524
 GM3  CCB  HCB1  single  0.970  0.020  1.090
 GM3  CCB  HCB2  single  0.970  0.020  1.090
 GM3  CCC  CCD   single  1.524  0.020  1.524
 GM3  CCC  HCC1  single  0.970  0.020  1.090
 GM3  CCC  HCC2  single  0.970  0.020  1.090
 GM3  CCD  CCE   single  1.524  0.020  1.524
 GM3  CCD  HCD1  single  0.970  0.020  1.090
 GM3  CCD  HCD2  single  0.970  0.020  1.090
 GM3  CCE  CCF   single  1.524  0.020  1.524
 GM3  CCE  HCE1  single  0.970  0.020  1.090
 GM3  CCE  HCE2  single  0.970  0.020  1.090
 GM3  CCF  CCG   single  1.524  0.020  1.524
 GM3  CCF  HCF1  single  0.970  0.020  1.090
 GM3  CCF  HCF2  single  0.970  0.020  1.090
 GM3  CCG  CCH   single  1.524  0.020  1.524
 GM3  CCG  HCG1  single  0.970  0.020  1.090
 GM3  CCG  HCG2  single  0.970  0.020  1.090
 GM3  CCH  CCI   single  1.524  0.020  1.524
 GM3  CCH  HCH1  single  0.970  0.020  1.090
 GM3  CCH  HCH2  single  0.970  0.020  1.090
 GM3  CCI  CCJ   single  1.524  0.020  1.524
 GM3  CCI  HCI1  single  0.970  0.020  1.090
 GM3  CCI  HCI2  single  0.970  0.020  1.090
 GM3  CCJ  CCK   single  1.524  0.020  1.524
 GM3  CCJ  HCJ1  single  0.970  0.020  1.090
 GM3  CCJ  HCJ2  single  0.970  0.020  1.090
 GM3  CCK  CCL   single  1.524  0.020  1.524
 GM3  CCK  HCK1  single  0.970  0.020  1.090
 GM3  CCK  HCK2  single  0.970  0.020  1.090
 GM3  CCL  CCM   single  1.524  0.020  1.524
 GM3  CCL  HCL1  single  0.970  0.020  1.090
 GM3  CCL  HCL2  single  0.970  0.020  1.090
 GM3  CCM  CCN   single  1.524  0.020  1.524
 GM3  CCM  HCM1  single  0.970  0.020  1.090
 GM3  CCM  HCM2  single  0.970  0.020  1.090
 GM3  CCN  CCO   single  1.524  0.020  1.524
 GM3  CCN  HCN1  single  0.970  0.020  1.090
 GM3  CCN  HCN2  single  0.970  0.020  1.090
 GM3  CCO  CCP   single  1.522  0.020  1.522
 GM3  CCO  HCO1  single  0.970  0.020  1.090
 GM3  CCO  HCO2  single  0.970  0.020  1.090
 GM3  CCP  HCP1  single  0.970  0.020  1.090
 GM3  CCP  HCP2  single  0.970  0.020  1.090
 GM3  CCP  HCP3  single  0.970  0.020  1.090

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  HBB   OBB  CBA   108.34  3.000
 GM3  HBA   CBA  CAY   106.19  3.000
 GM3  HBA   CBA  CBC   107.72  3.000
 GM3  CAY   CBA  CBC   113.98  3.000
 GM3  HBA   CBA  OBB   110.19  3.000
 GM3  CAY   CBA  OBB   111.17  3.000
 GM3  CBC   CBA  OBB   107.52  3.000
 GM3  HBC2  CBC  HBC1  105.99  3.000
 GM3  HBC2  CBC  CBD   108.69  3.000
 GM3  HBC1  CBC  CBD   109.82  3.000
 GM3  HBC2  CBC  CBA   107.50  3.000
 GM3  HBC1  CBC  CBA   110.32  3.000
 GM3  CBD   CBC  CBA   114.17  3.000
 GM3  HBD2  CBD  HBD1  106.26  3.000
 GM3  HBD2  CBD  CBE   108.47  3.000
 GM3  HBD1  CBD  CBE   109.47  3.000
 GM3  HBD2  CBD  CBC   110.91  3.000
 GM3  HBD1  CBD  CBC   109.35  3.000
 GM3  CBE   CBD  CBC   112.20  3.000
 GM3  HBE2  CBE  HBE1  106.05  3.000
 GM3  HBE2  CBE  CBF   109.29  3.000
 GM3  HBE1  CBE  CBF   109.41  3.000
 GM3  HBE2  CBE  CBD   109.31  3.000
 GM3  HBE1  CBE  CBD   109.21  3.000
 GM3  CBF   CBE  CBD   113.31  3.000
 GM3  HBF2  CBF  HBF1  106.37  3.000
 GM3  HBF2  CBF  CBG   109.41  3.000
 GM3  HBF1  CBF  CBG   109.40  3.000
 GM3  HBF2  CBF  CBE   109.27  3.000
 GM3  HBF1  CBF  CBE   109.15  3.000
 GM3  CBG   CBF  CBE   113.01  3.000
 GM3  HBG2  CBG  HBG1  106.04  3.000
 GM3  HBG2  CBG  CBH   109.36  3.000
 GM3  HBG1  CBG  CBH   109.17  3.000
 GM3  HBG2  CBG  CBF   109.25  3.000
 GM3  HBG1  CBG  CBF   109.36  3.000
 GM3  CBH   CBG  CBF   113.41  3.000
 GM3  HBH2  CBH  HBH1  106.05  3.000
 GM3  HBH2  CBH  CBI   109.40  3.000
 GM3  HBH1  CBH  CBI   109.30  3.000
 GM3  HBH2  CBH  CBG   109.21  3.000
 GM3  HBH1  CBH  CBG   109.41  3.000
 GM3  CBI   CBH  CBG   113.22  3.000
 GM3  HBI2  CBI  HBI1  106.03  3.000
 GM3  HBI2  CBI  CBJ   109.32  3.000
 GM3  HBI1  CBI  CBJ   109.24  3.000
 GM3  HBI2  CBI  CBH   109.29  3.000
 GM3  HBI1  CBI  CBH   109.31  3.000
 GM3  CBJ   CBI  CBH   113.39  3.000
 GM3  HBJ2  CBJ  HBJ1  106.04  3.000
 GM3  HBJ2  CBJ  CBK   109.28  3.000
 GM3  HBJ1  CBJ  CBK   109.39  3.000
 GM3  HBJ2  CBJ  CBI   109.32  3.000
 GM3  HBJ1  CBJ  CBI   109.29  3.000
 GM3  CBK   CBJ  CBI   113.26  3.000
 GM3  HBK2  CBK  HBK1  106.03  3.000
 GM3  HBK2  CBK  CBL   109.28  3.000
 GM3  HBK1  CBK  CBL   109.29  3.000
 GM3  HBK2  CBK  CBJ   109.32  3.000
 GM3  HBK1  CBK  CBJ   109.31  3.000
 GM3  CBL   CBK  CBJ   113.34  3.000
 GM3  HBL2  CBL  HBL1  106.04  3.000
 GM3  HBL2  CBL  CBM   109.39  3.000
 GM3  HBL1  CBL  CBM   109.27  3.000
 GM3  HBL2  CBL  CBK   109.31  3.000
 GM3  HBL1  CBL  CBK   109.28  3.000
 GM3  CBM   CBL  CBK   113.30  3.000
 GM3  HBM2  CBM  HBM1  106.03  3.000
 GM3  HBM2  CBM  CBN   109.30  3.000
 GM3  HBM1  CBM  CBN   109.28  3.000
 GM3  HBM2  CBM  CBL   109.33  3.000
 GM3  HBM1  CBM  CBL   109.33  3.000
 GM3  CBN   CBM  CBL   113.31  3.000
 GM3  HBN2  CBN  HBN1  106.03  3.000
 GM3  HBN2  CBN  CBO   109.27  3.000
 GM3  HBN1  CBN  CBO   109.39  3.000
 GM3  HBN2  CBN  CBM   109.26  3.000
 GM3  HBN1  CBN  CBM   109.31  3.000
 GM3  CBO   CBN  CBM   113.32  3.000
 GM3  HBO2  CBO  HBO1  106.03  3.000
 GM3  HBO2  CBO  CBP   109.31  3.000
 GM3  HBO1  CBO  CBP   109.27  3.000
 GM3  HBO2  CBO  CBN   109.33  3.000
 GM3  HBO1  CBO  CBN   109.34  3.000
 GM3  CBP   CBO  CBN   113.30  3.000
 GM3  HBP2  CBP  HBP1  106.03  3.000
 GM3  HBP2  CBP  CBQ   109.40  3.000
 GM3  HBP1  CBP  CBQ   109.27  3.000
 GM3  HBP2  CBP  CBO   109.31  3.000
 GM3  HBP1  CBP  CBO   109.25  3.000
 GM3  CBQ   CBP  CBO   113.32  3.000
 GM3  HBQ2  CBQ  HBQ1  106.01  3.000
 GM3  HBQ2  CBQ  CB1   109.27  3.000
 GM3  HBQ1  CBQ  CB1   109.20  3.000
 GM3  HBQ2  CBQ  CBP   109.37  3.000
 GM3  HBQ1  CBQ  CBP   109.38  3.000
 GM3  CB1   CBQ  CBP   113.35  3.000
 GM3  HB12  CB1  HB11  106.02  3.000
 GM3  HB12  CB1  CB2   109.65  3.000
 GM3  HB11  CB1  CB2   109.49  3.000
 GM3  HB12  CB1  CBQ   109.27  3.000
 GM3  HB11  CB1  CBQ   109.25  3.000
 GM3  CB2   CB1  CBQ   112.93  3.000
 GM3  HB23  CB2  HB22  107.56  3.000
 GM3  HB23  CB2  HB21  107.56  3.000
 GM3  HB22  CB2  HB21  107.50  3.000
 GM3  HB23  CB2  CB1   111.62  3.000
 GM3  HB22  CB2  CB1   111.27  3.000
 GM3  HB21  CB2  CB1   111.14  3.000
 GM3  HAY   CAY  NAZ   107.21  3.000
 GM3  HAY   CAY  CAX   108.47  3.000
 GM3  NAZ   CAY  CAX   109.70  3.000
 GM3  HAY   CAY  CBA   107.89  3.000
 GM3  NAZ   CAY  CBA   110.42  3.000
 GM3  CAX   CAY  CBA   112.96  3.000
 GM3  HAX2  CAX  HAX1  107.10  3.000
 GM3  HAX2  CAX  OAD   110.24  3.000
 GM3  HAX1  CAX  OAD   111.41  3.000
 GM3  HAX2  CAX  CAY   110.89  3.000
 GM3  HAX1  CAX  CAY   109.00  3.000
 GM3  OAD   CAX  CAY   108.22  3.000
 GM3  CAB   OAD  CAX   114.89  3.000
 GM3  HAB   CAB  OAU   104.92  3.000
 GM3  HAB   CAB  CAO   109.89  3.000
 GM3  OAU   CAB  CAO   110.22  3.000
 GM3  HAB   CAB  OAD   111.15  3.000
 GM3  OAU   CAB  OAD   112.14  3.000
 GM3  CAO   CAB  OAD   108.49  3.000
 GM3  HAO   CAO  CAQ   108.18  3.000
 GM3  HAO   CAO  OAP   111.09  3.000
 GM3  CAQ   CAO  OAP   108.91  3.000
 GM3  HAO   CAO  CAB   106.48  3.000
 GM3  CAQ   CAO  CAB   109.93  3.000
 GM3  OAP   CAO  CAB   112.15  3.000
 GM3  HAP   OAP  CAO   108.57  3.000
 GM3  HAQ   CAQ  CAS   108.22  3.000
 GM3  HAQ   CAQ  OAR   110.77  3.000
 GM3  CAS   CAQ  OAR   111.17  3.000
 GM3  HAQ   CAQ  CAO   108.84  3.000
 GM3  CAS   CAQ  CAO   109.47  3.000
 GM3  OAR   CAQ  CAO   108.34  3.000
 GM3  HAR   OAR  CAQ   107.50  3.000
 GM3  HAS   CAS  CAT   108.76  3.000
 GM3  HAS   CAS  O1    110.87  3.000
 GM3  CAT   CAS  O1    111.41  3.000
 GM3  HAS   CAS  CAQ   108.05  3.000
 GM3  CAT   CAS  CAQ   110.35  3.000
 GM3  O1    CAS  CAQ   107.34  3.000
 GM3  H1    O1   CAS   109.17  3.000
 GM3  HAT   CAT  OAU   110.61  3.000
 GM3  HAT   CAT  CAV   108.39  3.000
 GM3  OAU   CAT  CAV   106.56  3.000
 GM3  HAT   CAT  CAS   108.90  3.000
 GM3  OAU   CAT  CAS   109.54  3.000
 GM3  CAV   CAT  CAS   112.84  3.000
 GM3  HAV2  CAV  HAV1  107.32  3.000
 GM3  HAV2  CAV  OAW   106.70  3.000
 GM3  HAV1  CAV  OAW   111.71  3.000
 GM3  HAV2  CAV  CAT   108.94  3.000
 GM3  HAV1  CAV  CAT   109.24  3.000
 GM3  OAW   CAV  CAT   112.72  3.000
 GM3  HAW   OAW  CAV   108.31  3.000
 GM3  CAT   OAU  CAB   114.69  3.000
 GM3  HAZ   NAZ  CBR   117.43  3.000
 GM3  HAZ   NAZ  CAY   117.61  3.000
 GM3  CBR   NAZ  CAY   124.08  3.000
 GM3  CBS   CBR  OBT   122.26  3.000
 GM3  CBS   CBR  NAZ   114.75  3.000
 GM3  OBT   CBR  NAZ   122.98  3.000
 GM3  HBS2  CBS  HBS1  105.96  3.000
 GM3  HBS2  CBS  CBU   110.08  3.000
 GM3  HBS1  CBS  CBU   109.57  3.000
 GM3  HBS2  CBS  CBR   110.43  3.000
 GM3  HBS1  CBS  CBR   107.14  3.000
 GM3  CBU   CBS  CBR   113.35  3.000
 GM3  HBU2  CBU  HBU1  106.48  3.000
 GM3  HBU2  CBU  CBV   109.51  3.000
 GM3  HBU1  CBU  CBV   109.31  3.000
 GM3  HBU2  CBU  CBS   109.66  3.000
 GM3  HBU1  CBU  CBS   109.52  3.000
 GM3  CBV   CBU  CBS   112.21  3.000
 GM3  HBV2  CBV  HBV1  106.10  3.000
 GM3  HBV2  CBV  CBW   109.43  3.000
 GM3  HBV1  CBV  CBW   109.32  3.000
 GM3  HBV2  CBV  CBU   109.40  3.000
 GM3  HBV1  CBV  CBU   109.53  3.000
 GM3  CBW   CBV  CBU   112.83  3.000
 GM3  HBW2  CBW  HBW1  106.06  3.000
 GM3  HBW2  CBW  CBX   109.24  3.000
 GM3  HBW1  CBW  CBX   109.39  3.000
 GM3  HBW2  CBW  CBV   109.25  3.000
 GM3  HBW1  CBW  CBV   109.33  3.000
 GM3  CBX   CBW  CBV   113.31  3.000
 GM3  HBX2  CBX  HBX1  106.06  3.000
 GM3  HBX2  CBX  CBY   109.31  3.000
 GM3  HBX1  CBX  CBY   109.38  3.000
 GM3  HBX2  CBX  CBW   109.32  3.000
 GM3  HBX1  CBX  CBW   109.37  3.000
 GM3  CBY   CBX  CBW   113.15  3.000
 GM3  HBY2  CBY  HBY1  106.02  3.000
 GM3  HBY2  CBY  CBZ   109.36  3.000
 GM3  HBY1  CBY  CBZ   109.22  3.000
 GM3  HBY2  CBY  CBX   109.33  3.000
 GM3  HBY1  CBY  CBX   109.25  3.000
 GM3  CBZ   CBY  CBX   113.39  3.000
 GM3  HBZ2  CBZ  HBZ1  106.05  3.000
 GM3  HBZ2  CBZ  CCA   109.31  3.000
 GM3  HBZ1  CBZ  CCA   109.38  3.000
 GM3  HBZ2  CBZ  CBY   109.32  3.000
 GM3  HBZ1  CBZ  CBY   109.36  3.000
 GM3  CCA   CBZ  CBY   113.19  3.000
 GM3  HCA2  CCA  HCA1  106.02  3.000
 GM3  HCA2  CCA  CCB   109.35  3.000
 GM3  HCA1  CCA  CCB   109.22  3.000
 GM3  HCA2  CCA  CBZ   109.32  3.000
 GM3  HCA1  CCA  CBZ   109.26  3.000
 GM3  CCB   CCA  CBZ   113.40  3.000
 GM3  HCB2  CCB  HCB1  106.04  3.000
 GM3  HCB2  CCB  CCC   109.31  3.000
 GM3  HCB1  CCB  CCC   109.37  3.000
 GM3  HCB2  CCB  CCA   109.32  3.000
 GM3  HCB1  CCB  CCA   109.34  3.000
 GM3  CCC   CCB  CCA   113.20  3.000
 GM3  HCC2  CCC  HCC1  106.02  3.000
 GM3  HCC2  CCC  CCD   109.35  3.000
 GM3  HCC1  CCC  CCD   109.22  3.000
 GM3  HCC2  CCC  CCB   109.32  3.000
 GM3  HCC1  CCC  CCB   109.28  3.000
 GM3  CCD   CCC  CCB   113.39  3.000
 GM3  HCD2  CCD  HCD1  106.04  3.000
 GM3  HCD2  CCD  CCE   109.31  3.000
 GM3  HCD1  CCD  CCE   109.37  3.000
 GM3  HCD2  CCD  CCC   109.33  3.000
 GM3  HCD1  CCD  CCC   109.33  3.000
 GM3  CCE   CCD  CCC   113.21  3.000
 GM3  HCE2  CCE  HCE1  106.02  3.000
 GM3  HCE2  CCE  CCF   109.23  3.000
 GM3  HCE1  CCE  CCF   109.34  3.000
 GM3  HCE2  CCE  CCD   109.29  3.000
 GM3  HCE1  CCE  CCD   109.32  3.000
 GM3  CCF   CCE  CCD   113.38  3.000
 GM3  HCF2  CCF  HCF1  106.04  3.000
 GM3  HCF2  CCF  CCG   109.32  3.000
 GM3  HCF1  CCF  CCG   109.37  3.000
 GM3  HCF2  CCF  CCE   109.33  3.000
 GM3  HCF1  CCF  CCE   109.31  3.000
 GM3  CCG   CCF  CCE   113.22  3.000
 GM3  HCG2  CCG  HCG1  106.02  3.000
 GM3  HCG2  CCG  CCH   109.23  3.000
 GM3  HCG1  CCG  CCH   109.34  3.000
 GM3  HCG2  CCG  CCF   109.30  3.000
 GM3  HCG1  CCG  CCF   109.32  3.000
 GM3  CCH   CCG  CCF   113.37  3.000
 GM3  HCH2  CCH  HCH1  106.03  3.000
 GM3  HCH2  CCH  CCI   109.32  3.000
 GM3  HCH1  CCH  CCI   109.37  3.000
 GM3  HCH2  CCH  CCG   109.33  3.000
 GM3  HCH1  CCH  CCG   109.30  3.000
 GM3  CCI   CCH  CCG   113.23  3.000
 GM3  HCI2  CCI  HCI1  106.02  3.000
 GM3  HCI2  CCI  CCJ   109.33  3.000
 GM3  HCI1  CCI  CCJ   109.24  3.000
 GM3  HCI2  CCI  CCH   109.31  3.000
 GM3  HCI1  CCI  CCH   109.32  3.000
 GM3  CCJ   CCI  CCH   113.36  3.000
 GM3  HCJ2  CCJ  HCJ1  106.03  3.000
 GM3  HCJ2  CCJ  CCK   109.32  3.000
 GM3  HCJ1  CCJ  CCK   109.36  3.000
 GM3  HCJ2  CCJ  CCI   109.33  3.000
 GM3  HCJ1  CCJ  CCI   109.29  3.000
 GM3  CCK   CCJ  CCI   113.24  3.000
 GM3  HCK2  CCK  HCK1  106.02  3.000
 GM3  HCK2  CCK  CCL   109.25  3.000
 GM3  HCK1  CCK  CCL   109.33  3.000
 GM3  HCK2  CCK  CCJ   109.32  3.000
 GM3  HCK1  CCK  CCJ   109.31  3.000
 GM3  CCL   CCK  CCJ   113.34  3.000
 GM3  HCL2  CCL  HCL1  106.03  3.000
 GM3  HCL2  CCL  CCM   109.36  3.000
 GM3  HCL1  CCL  CCM   109.32  3.000
 GM3  HCL2  CCL  CCK   109.28  3.000
 GM3  HCL1  CCL  CCK   109.34  3.000
 GM3  CCM   CCL  CCK   113.26  3.000
 GM3  HCM2  CCM  HCM1  106.03  3.000
 GM3  HCM2  CCM  CCN   109.33  3.000
 GM3  HCM1  CCM  CCN   109.26  3.000
 GM3  HCM2  CCM  CCL   109.32  3.000
 GM3  HCM1  CCM  CCL   109.33  3.000
 GM3  CCN   CCM  CCL   113.32  3.000
 GM3  HCN2  CCN  HCN1  106.01  3.000
 GM3  HCN2  CCN  CCO   109.31  3.000
 GM3  HCN1  CCN  CCO   109.25  3.000
 GM3  HCN2  CCN  CCM   109.31  3.000
 GM3  HCN1  CCN  CCM   109.37  3.000
 GM3  CCO   CCN  CCM   113.33  3.000
 GM3  HCO2  CCO  HCO1  106.07  3.000
 GM3  HCO2  CCO  CCP   109.59  3.000
 GM3  HCO1  CCO  CCP   109.52  3.000
 GM3  HCO2  CCO  CCN   109.29  3.000
 GM3  HCO1  CCO  CCN   109.25  3.000
 GM3  CCP   CCO  CCN   112.90  3.000
 GM3  HCP3  CCP  HCP2  107.45  3.000
 GM3  HCP3  CCP  HCP1  107.60  3.000
 GM3  HCP2  CCP  HCP1  107.62  3.000
 GM3  HCP3  CCP  CCO   111.18  3.000
 GM3  HCP2  CCP  CCO   111.16  3.000
 GM3  HCP1  CCP  CCO   111.64  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_01  OBT   CBR  NAZ  CAY     0.00   0.0  0
 GM3  CONST_02  CBS   CBR  NAZ  CAY   180.00   0.0  0
 GM3  CONST_03  HAZ   NAZ  CBR  OBT   180.00   0.0  0
 GM3  Var_01    HAX1  CAX  OAD  CAB   -37.93  30.0  2
 GM3  Var_02    CBE   CBD  CBC  CBA  -173.39  30.0  3
 GM3  Var_03    CBF   CBE  CBD  CBC   176.63  30.0  3
 GM3  Var_04    CBG   CBF  CBE  CBD   178.65  30.0  3
 GM3  Var_05    CBH   CBG  CBF  CBE   176.92  30.0  3
 GM3  Var_06    CBI   CBH  CBG  CBF   178.61  30.0  3
 GM3  Var_07    CBJ   CBI  CBH  CBG   178.82  30.0  3
 GM3  Var_08    CBK   CBJ  CBI  CBH   179.24  30.0  3
 GM3  Var_09    CBL   CBK  CBJ  CBI   179.71  30.0  3
 GM3  Var_10    CBM   CBL  CBK  CBJ   179.45  30.0  3
 GM3  Var_11    CBN   CBM  CBL  CBK  -179.93  30.0  3
 GM3  Var_12    CBO   CBN  CBM  CBL   179.53  30.0  3
 GM3  Var_13    CBP   CBO  CBN  CBM  -179.73  30.0  3
 GM3  Var_14    CBQ   CBP  CBO  CBN   179.63  30.0  3
 GM3  Var_15    CB1   CBQ  CBP  CBO  -179.44  30.0  3
 GM3  Var_16    CB2   CB1  CBQ  CBP  -180.00  30.0  3
 GM3  Var_17    CBU   CBS  CBR  NAZ  -146.09  30.0  3
 GM3  Var_18    CBV   CBU  CBS  CBR  -178.82  30.0  3
 GM3  Var_19    CBW   CBV  CBU  CBS  -179.68  30.0  3
 GM3  Var_20    CBX   CBW  CBV  CBU   179.57  30.0  3
 GM3  Var_21    CBY   CBX  CBW  CBV  -179.64  30.0  3
 GM3  Var_22    CBZ   CBY  CBX  CBW   179.46  30.0  3
 GM3  Var_23    CCA   CBZ  CBY  CBX  -179.68  30.0  3
 GM3  Var_24    CCB   CCA  CBZ  CBY   179.51  30.0  3
 GM3  Var_25    CCC   CCB  CCA  CBZ  -179.71  30.0  3
 GM3  Var_26    CCD   CCC  CCB  CCA   179.58  30.0  3
 GM3  Var_27    CCE   CCD  CCC  CCB  -179.76  30.0  3
 GM3  Var_28    CCF   CCE  CCD  CCC   179.66  30.0  3
 GM3  Var_29    CCG   CCF  CCE  CCD  -179.82  30.0  3
 GM3  Var_30    CCH   CCG  CCF  CCE   179.74  30.0  3
 GM3  Var_31    CCI   CCH  CCG  CCF  -179.86  30.0  3
 GM3  Var_32    CCJ   CCI  CCH  CCG   179.82  30.0  3
 GM3  Var_33    CCK   CCJ  CCI  CCH  -179.89  30.0  3
 GM3  Var_34    CCL   CCK  CCJ  CCI   179.92  30.0  3
 GM3  Var_35    CCM   CCL  CCK  CCJ  -179.89  30.0  3
 GM3  Var_36    CCN   CCM  CCL  CCK  -179.96  30.0  3
 GM3  Var_37    CCO   CCN  CCM  CCL  -179.84  30.0  3
 GM3  Var_38    CCP   CCO  CCN  CCM  -179.85  30.0  3
 GM3  Var_39    HB21  CB2  CB1  CBQ   -58.65  30.0  3
 GM3  Var_40    HCP1  CCP  CCO  CCN   179.85  30.0  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  NAZ  CBA  CAX  positiv
 GM3  chir_03  CAB  OAD  OAU  CAO  negativ
 GM3  chir_04  CAO  OAP  CAB  CAQ  negativ
 GM3  chir_05  CAQ  OAR  CAO  CAS  positiv
 GM3  chir_06  CAS  O1   CAQ  CAT  negativ
 GM3  chir_07  CAT  OAU  CAS  CAV  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  CAY  0.020
 GM3  plan-1  NAZ  0.020
 GM3  plan-1  CBR  0.020
 GM3  plan-1  OBT  0.020
 GM3  plan-1  CBS  0.020
 GM3  plan-1  HAZ  0.020

