# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 01:21:33 2020
#   Inital geometry file: a 324 line input string
#   Ligand name: N-{(2S,3R)-1-[(3-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)C[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
#
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
 3GH  3GH  N-{(2S,3R)-1-[(3-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide  ligand  157  58  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3GH
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
 3GH  C1    C  CH2   0  -0.135   -5.9845    5.1904   0.9404
 3GH  C2    C  CH1   0  -0.166   -6.2873    3.7328   1.2592
 3GH  N2    N  NH1   0  -0.643   -5.2368    2.8791   0.7486
 3GH  C3    C  CH1   0   0.046   -7.6539    3.2584   0.7339
 3GH  O3    O  OH1   0  -0.665   -8.6694    4.1501   1.1385
 3GH  C4    C  CH2   0  -0.451   -7.9513    1.8224   1.1524
 3GH  C5    C  CH2   0  -0.410   -9.2944    1.2995   0.6567
 3GH  C6    C  CH2   0  -0.412   -9.4837   -0.1797   0.9717
 3GH  C7    C  CH2   0  -0.412  -10.8223   -0.7381   0.5054
 3GH  C8    C  CH2   0  -0.411  -10.9665   -2.2308   0.7764
 3GH  C9    C  CH2   0  -0.412  -12.2994   -2.8090   0.3178
 3GH  C10   C  CH2   0  -0.411  -12.4091   -4.3108   0.5519
 3GH  C11   C  CH2   0  -0.412  -13.7370   -4.9014   0.0945
 3GH  C12   C  CH2   0  -0.411  -13.8239   -6.4090   0.2984
 3GH  C13   C  CH2   0  -0.411  -15.1481   -7.0061  -0.1618
 3GH  C14   C  CH2   0  -0.411  -15.2208   -8.5172   0.0186
 3GH  C15   C  CH2   0  -0.411  -16.5425   -9.1174  -0.4447
 3GH  C16   C  CH2   0  -0.406  -16.6062  -10.6307  -0.2810
 3GH  C17   C  CH2   0  -0.419  -17.9268  -11.2338  -0.7445
 3GH  C18   C  CH3   0  -0.662  -17.9749  -12.7468  -0.5823
 3GH  C1A   C  CH1   0   0.252   -5.3074    6.4743  -0.9246
 3GH  O1A   O  O2    0  -0.494   -5.9872    5.3549  -0.4627
 3GH  C2A   C  CH1   0   0.037   -5.6510    6.6833  -2.4029
 3GH  O2A   O  OH1   0  -0.665   -7.0361    6.7497  -2.6285
 3GH  C3A   C  CH2   0  -0.529   -5.0704    5.5499  -3.2321
 3GH  C4A   C  CH1   0   0.017   -3.5702    5.4133  -2.9793
 3GH  O4A   O  OH1   0  -0.674   -2.8467    6.5269  -3.4585
 3GH  C5M   C  CH1   0   0.001   -3.3255    5.2845  -1.4828
 3GH  C6A   C  CH2   0  -0.163   -1.8576    5.2328  -1.1197
 3GH  O6A   O  O2    0  -0.504   -3.9181    6.3575  -0.7673
 3GH  CAA   C  C     0   0.579   -4.1472    2.5185   1.4573
 3GH  OAA   O  O     0  -0.500   -4.0152    2.7812   2.6435
 3GH  CAB   C  CH2   0  -0.588   -3.1118    1.7457   0.6671
 3GH  CAC   C  CH2   0  -0.408   -1.8042    1.5342   1.4122
 3GH  CAD   C  CH2   0  -0.417   -0.7177    0.9581   0.5124
 3GH  CAE   C  CH2   0  -0.412    0.5982    0.7395   1.2478
 3GH  CAF   C  CH2   0  -0.412    1.7431    0.3080   0.3393
 3GH  CAG   C  CH2   0  -0.411    3.0524    0.1137   1.0942
 3GH  CAH   C  CH2   0  -0.412    4.2430   -0.1895   0.1939
 3GH  CAI   C  CH2   0  -0.412    5.5434   -0.3672   0.9685
 3GH  CAJ   C  CH2   0  -0.412    6.7627   -0.5551   0.0755
 3GH  CAK   C  CH2   0  -0.412    8.0601   -0.7241   0.8566
 3GH  CAL   C  CH2   0  -0.412    9.2893   -0.8389  -0.0359
 3GH  CAM   C  CH2   0  -0.412   10.5890   -1.0005   0.7427
 3GH  CAN   C  CH2   0  -0.412   11.8193   -1.0737  -0.1531
 3GH  CAO   C  CH2   0  -0.412   13.1228   -1.2290   0.6201
 3GH  CAP   C  CH2   0  -0.412   14.3512   -1.2783  -0.2802
 3GH  CAQ   C  CH2   0  -0.412   15.6586   -1.4280   0.4874
 3GH  CAR   C  CH2   0  -0.411   16.8842   -1.4636  -0.4174
 3GH  CAS   C  CH2   0  -0.412   18.1952   -1.6074   0.3451
 3GH  CAT   C  CH2   0  -0.412   19.4177   -1.6345  -0.5641
 3GH  CAU   C  CH2   0  -0.412   20.7322   -1.7710   0.1939
 3GH  CAV   C  CH2   0  -0.411   21.9517   -1.7927  -0.7194
 3GH  CAW   C  CH2   0  -0.411   23.2695   -1.9193   0.0346
 3GH  CAX   C  CH2   0  -0.406   24.4859   -1.9380  -0.8828
 3GH  CAY   C  CH2   0  -0.419   25.8082   -2.0519  -0.1339
 3GH  CAZ   C  CH3   0  -0.662   27.0125   -2.0676  -1.0655
 3GH  H1    H  HCH2  0   0.217   -6.7251    5.8494   1.4069
 3GH  H1A   H  HCH2  0   0.226   -5.0070    5.4351   1.3688
 3GH  H2    H  HCH1  0   0.253   -6.2894    3.6371   2.3490
 3GH  HN2   H  HNH1  0   0.394   -5.2441    2.6801  -0.2395
 3GH  H3    H  HCH1  0   0.226   -7.6451    3.3084  -0.3607
 3GH  HO3   H  HOH1  0   0.443   -8.8059    4.0462   2.0868
 3GH  H4    H  HCH2  0   0.229   -7.1567    1.1754   0.7722
 3GH  H4A   H  HCH2  0   0.216   -7.9052    1.7453   2.2463
 3GH  H5    H  HCH2  0   0.213  -10.1121    1.8728   1.1022
 3GH  H5A   H  HCH2  0   0.209   -9.3673    1.4502  -0.4261
 3GH  H6    H  HCH2  0   0.207   -8.6728   -0.7513   0.5064
 3GH  H6A   H  HCH2  0   0.208   -9.3830   -0.3370   2.0514
 3GH  H7    H  HCH2  0   0.207  -11.6369   -0.1967   0.9989
 3GH  H7A   H  HCH2  0   0.206  -10.9404   -0.5523  -0.5679
 3GH  H8    H  HCH2  0   0.206  -10.1505   -2.7653   0.2771
 3GH  H8A   H  HCH2  0   0.206  -10.8392   -2.4190   1.8483
 3GH  H9    H  HCH2  0   0.206  -13.1176   -2.2983   0.8375
 3GH  H9A   H  HCH2  0   0.205  -12.4395   -2.5984  -0.7484
 3GH  H10   H  HCH2  0   0.205  -11.5895   -4.8166   0.0291
 3GH  H10A  H  HCH2  0   0.206  -12.2646   -4.5239   1.6170
 3GH  H11   H  HCH2  0   0.206  -14.5577   -4.4134   0.6319
 3GH  H11A  H  HCH2  0   0.205  -13.8906   -4.6708  -0.9657
 3GH  H12   H  HCH2  0   0.206  -13.0019   -6.8935  -0.2404
 3GH  H12A  H  HCH2  0   0.206  -13.6689   -6.6420   1.3579
 3GH  H13   H  HCH2  0   0.206  -15.9706   -6.5340   0.3872
 3GH  H13A  H  HCH2  0   0.205  -15.3093   -6.7598  -1.2174
 3GH  H14   H  HCH2  0   0.206  -14.3973   -8.9868  -0.5310
 3GH  H14A  H  HCH2  0   0.206  -15.0593   -8.7654   1.0737
 3GH  H15   H  HCH2  0   0.206  -17.3661   -8.6563   0.1120
 3GH  H15A  H  HCH2  0   0.205  -16.7084   -8.8599  -1.4969
 3GH  H16   H  HCH2  0   0.205  -15.7826  -11.0907  -0.8388
 3GH  H16A  H  HCH2  0   0.205  -16.4396  -10.8903   0.7707
 3GH  H17   H  HCH2  0   0.210  -18.7490  -10.7768  -0.1850
 3GH  H17A  H  HCH2  0   0.210  -18.0950  -10.9736  -1.7943
 3GH  H18   H  HCH3  0   0.215  -17.1858  -13.2288  -1.1626
 3GH  H18A  H  HCH3  0   0.215  -17.8379  -13.0372   0.4613
 3GH  H18B  H  HCH3  0   0.225  -18.9285  -13.1578  -0.9160
 3GH  H1AA  H  HCH1  0   0.225   -5.5847    7.3652  -0.3417
 3GH  H2A   H  HCH1  0   0.213   -5.1610    7.6197  -2.7005
 3GH  HO2A  H  HOH1  0   0.450   -7.3804    7.5370  -2.1949
 3GH  H3A   H  HCH2  0   0.241   -5.5615    4.6083  -2.9721
 3GH  H3AA  H  HCH2  0   0.253   -5.2588    5.7240  -4.2957
 3GH  H4AA  H  HCH1  0   0.226   -3.2175    4.4863  -3.4530
 3GH  HO4A  H  HOH1  0   0.453   -3.0232    6.6170  -4.4002
 3GH  HO5A  H  HOH1  0   0.453   -0.8158    4.7761   0.4467
 3GH  H5M   H  HCH1  0   0.216   -3.7723    4.3302  -1.1784
 3GH  H6AA  H  HCH2  0   0.204   -1.3793    6.1959  -1.3339
 3GH  H6AB  H  HCH2  0   0.199   -1.3804    4.4844  -1.7660
 3GH  HAB   H  HCH2  0   0.265   -3.5444    0.7836   0.3729
 3GH  HABA  H  HCH2  0   0.253   -2.9153    2.2795  -0.2676
 3GH  HAC   H  HCH2  0   0.220   -1.4581    2.4885   1.8158
 3GH  HACA  H  HCH2  0   0.216   -1.9614    0.8741   2.2691
 3GH  HAD   H  HCH2  0   0.210   -1.0558    0.0134   0.0730
 3GH  HADA  H  HCH2  0   0.207   -0.5532    1.6427  -0.3272
 3GH  HAE   H  HCH2  0   0.205    0.8821    1.6680   1.7558
 3GH  HAEA  H  HCH2  0   0.209    0.4567   -0.0059   2.0380
 3GH  HAF   H  HCH2  0   0.207    1.4753   -0.6199  -0.1775
 3GH  HAFA  H  HCH2  0   0.206    1.8831    1.0628  -0.4424
 3GH  HAG   H  HCH2  0   0.205    3.2680    1.0188   1.6733
 3GH  HAGA  H  HCH2  0   0.207    2.9328   -0.6905   1.8288
 3GH  HAH   H  HCH2  0   0.207    4.0425   -1.0916  -0.3944
 3GH  HAHA  H  HCH2  0   0.205    4.3622    0.6237  -0.5311
 3GH  HAI   H  HCH2  0   0.205    5.7016    0.5069   1.6105
 3GH  HAIA  H  HCH2  0   0.207    5.4488   -1.2231   1.6463
 3GH  HAJ   H  HCH2  0   0.206    6.6129   -1.4252  -0.5737
 3GH  HAJA  H  HCH2  0   0.205    6.8545    0.3073  -0.5946
 3GH  HAK   H  HCH2  0   0.205    8.1869    0.1266   1.5359
 3GH  HAKA  H  HCH2  0   0.207    7.9879   -1.6113   1.4959
 3GH  HAL   H  HCH2  0   0.206    9.1665   -1.6873  -0.7185
 3GH  HALA  H  HCH2  0   0.205    9.3571    0.0513  -0.6716
 3GH  HAM   H  HCH2  0   0.206   10.7004   -0.1632   1.4409
 3GH  HAMA  H  HCH2  0   0.206   10.5341   -1.9037   1.3611
 3GH  HAN   H  HCH2  0   0.206   11.7097   -1.9100  -0.8526
 3GH  HANA  H  HCH2  0   0.206   11.8700   -0.1695  -0.7705
 3GH  HAO   H  HCH2  0   0.206   13.2267   -0.3987   1.3278
 3GH  HAOA  H  HCH2  0   0.206   13.0803   -2.1401   1.2277
 3GH  HAP   H  HCH2  0   0.206   14.2482   -2.1085  -0.9880
 3GH  HAPA  H  HCH2  0   0.206   14.3900   -0.3671  -0.8881
 3GH  HAQ   H  HCH2  0   0.206   15.7589   -0.6010   1.1994
 3GH  HAQA  H  HCH2  0   0.206   15.6251   -2.3429   1.0899
 3GH  HAR   H  HCH2  0   0.206   16.7847   -2.2913  -1.1286
 3GH  HARA  H  HCH2  0   0.206   16.9141   -0.5493  -1.0212
 3GH  HAS   H  HCH2  0   0.206   18.2933   -0.7814   1.0585
 3GH  HASA  H  HCH2  0   0.206   18.1689   -2.5238   0.9457
 3GH  HAT   H  HCH2  0   0.206   19.3208   -2.4622  -1.2758
 3GH  HATA  H  HCH2  0   0.206   19.4401   -0.7195  -1.1670
 3GH  HAU   H  HCH2  0   0.206   20.8284   -0.9440   0.9063
 3GH  HAUA  H  HCH2  0   0.206   20.7126   -2.6871   0.7953
 3GH  HAV   H  HCH2  0   0.206   21.8575   -2.6226  -1.4288
 3GH  HAVA  H  HCH2  0   0.206   21.9666   -0.8790  -1.3245
 3GH  HAW   H  HCH2  0   0.206   23.3636   -1.0889   0.7434
 3GH  HAWA  H  HCH2  0   0.206   23.2569   -2.8330   0.6397
 3GH  HAX   H  HCH2  0   0.205   24.3954   -2.7722  -1.5877
 3GH  HAXA  H  HCH2  0   0.205   24.4937   -1.0275  -1.4931
 3GH  HAY   H  HCH2  0   0.210   25.8983   -1.2176   0.5689
 3GH  HAYA  H  HCH2  0   0.210   25.8027   -2.9611   0.4758
 3GH  HAZ   H  HCH3  0   0.225   27.9499   -2.1416  -0.5131
 3GH  HAZA  H  HCH3  0   0.216   26.9654   -2.9139  -1.7532
 3GH  HAZB  H  HCH3  0   0.215   27.0548   -1.1572  -1.6667
 3GH  O5A   O  OH1   0  -0.657   -1.7480    4.8880   0.2422

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
 3GH  C1   C2    single  1.522  0.020  1.522
 3GH  C1   O1A   single  1.413  0.020  1.413
 3GH  C2   N2    single  1.447  0.020  1.447
 3GH  C2   C3    single  1.539  0.020  1.539
 3GH  N2   CAA   single  1.349  0.020  1.349
 3GH  C3   O3    single  1.411  0.020  1.411
 3GH  C3   C4    single  1.525  0.020  1.525
 3GH  C4   C5    single  1.524  0.020  1.524
 3GH  C5   C6    single  1.524  0.020  1.524
 3GH  C6   C7    single  1.523  0.020  1.523
 3GH  C7   C8    single  1.524  0.020  1.524
 3GH  C8   C9    single  1.524  0.020  1.524
 3GH  C9   C10   single  1.524  0.020  1.524
 3GH  C10  C11   single  1.524  0.020  1.524
 3GH  C11  C12   single  1.524  0.020  1.524
 3GH  C12  C13   single  1.524  0.020  1.524
 3GH  C13  C14   single  1.524  0.020  1.524
 3GH  C14  C15   single  1.524  0.020  1.524
 3GH  C15  C16   single  1.523  0.020  1.523
 3GH  C16  C17   single  1.524  0.020  1.524
 3GH  C17  C18   single  1.522  0.020  1.522
 3GH  C1A  O1A   single  1.389  0.020  1.389
 3GH  C1A  C2A   single  1.532  0.020  1.532
 3GH  C1A  O6A   single  1.403  0.020  1.403
 3GH  C2A  O2A   single  1.405  0.020  1.405
 3GH  C2A  C3A   single  1.520  0.020  1.520
 3GH  C3A  C4A   single  1.527  0.020  1.527
 3GH  C4A  O4A   single  1.412  0.020  1.412
 3GH  C4A  C5M   single  1.522  0.020  1.522
 3GH  O5A  C6A   single  1.409  0.020  1.409
 3GH  C5M  C6A   single  1.513  0.020  1.513
 3GH  C5M  O6A   single  1.419  0.020  1.419
 3GH  CAA  OAA   double  1.222  0.020  1.222
 3GH  CAA  CAB   single  1.514  0.020  1.514
 3GH  CAB  CAC   single  1.520  0.020  1.520
 3GH  CAC  CAD   single  1.524  0.020  1.524
 3GH  CAD  CAE   single  1.523  0.020  1.523
 3GH  CAE  CAF   single  1.524  0.020  1.524
 3GH  CAF  CAG   single  1.524  0.020  1.524
 3GH  CAG  CAH   single  1.523  0.020  1.523
 3GH  CAH  CAI   single  1.524  0.020  1.524
 3GH  CAI  CAJ   single  1.523  0.020  1.523
 3GH  CAJ  CAK   single  1.524  0.020  1.524
 3GH  CAK  CAL   single  1.523  0.020  1.523
 3GH  CAL  CAM   single  1.524  0.020  1.524
 3GH  CAM  CAN   single  1.524  0.020  1.524
 3GH  CAN  CAO   single  1.523  0.020  1.523
 3GH  CAO  CAP   single  1.524  0.020  1.524
 3GH  CAP  CAQ   single  1.523  0.020  1.523
 3GH  CAQ  CAR   single  1.524  0.020  1.524
 3GH  CAR  CAS   single  1.523  0.020  1.523
 3GH  CAS  CAT   single  1.524  0.020  1.524
 3GH  CAT  CAU   single  1.523  0.020  1.523
 3GH  CAU  CAV   single  1.524  0.020  1.524
 3GH  CAV  CAW   single  1.524  0.020  1.524
 3GH  CAW  CAX   single  1.524  0.020  1.524
 3GH  CAX  CAY   single  1.524  0.020  1.524
 3GH  CAY  CAZ   single  1.523  0.020  1.523
 3GH  C1   H1    single  0.970  0.020  1.090
 3GH  C1   H1A   single  0.970  0.020  1.090
 3GH  C2   H2    single  0.970  0.020  1.090
 3GH  N2   HN2   single  0.860  0.020  1.020
 3GH  C3   H3    single  0.970  0.020  1.090
 3GH  O3   HO3   single  0.850  0.020  0.980
 3GH  C4   H4    single  0.970  0.020  1.090
 3GH  C4   H4A   single  0.970  0.020  1.090
 3GH  C5   H5    single  0.970  0.020  1.090
 3GH  C5   H5A   single  0.970  0.020  1.090
 3GH  C6   H6    single  0.970  0.020  1.090
 3GH  C6   H6A   single  0.970  0.020  1.090
 3GH  C7   H7    single  0.970  0.020  1.090
 3GH  C7   H7A   single  0.970  0.020  1.090
 3GH  C8   H8    single  0.970  0.020  1.090
 3GH  C8   H8A   single  0.970  0.020  1.090
 3GH  C9   H9    single  0.970  0.020  1.090
 3GH  C9   H9A   single  0.970  0.020  1.090
 3GH  C10  H10   single  0.970  0.020  1.090
 3GH  C10  H10A  single  0.970  0.020  1.090
 3GH  C11  H11   single  0.970  0.020  1.090
 3GH  C11  H11A  single  0.970  0.020  1.090
 3GH  C12  H12   single  0.970  0.020  1.090
 3GH  C12  H12A  single  0.970  0.020  1.090
 3GH  C13  H13   single  0.970  0.020  1.090
 3GH  C13  H13A  single  0.970  0.020  1.090
 3GH  C14  H14   single  0.970  0.020  1.090
 3GH  C14  H14A  single  0.970  0.020  1.090
 3GH  C15  H15   single  0.970  0.020  1.090
 3GH  C15  H15A  single  0.970  0.020  1.090
 3GH  C16  H16   single  0.970  0.020  1.090
 3GH  C16  H16A  single  0.970  0.020  1.090
 3GH  C17  H17   single  0.970  0.020  1.090
 3GH  C17  H17A  single  0.970  0.020  1.090
 3GH  C18  H18   single  0.970  0.020  1.090
 3GH  C18  H18A  single  0.970  0.020  1.090
 3GH  C18  H18B  single  0.970  0.020  1.090
 3GH  C1A  H1AA  single  0.970  0.020  1.090
 3GH  C2A  H2A   single  0.970  0.020  1.090
 3GH  O2A  HO2A  single  0.850  0.020  0.980
 3GH  C3A  H3A   single  0.970  0.020  1.090
 3GH  C3A  H3AA  single  0.970  0.020  1.090
 3GH  C4A  H4AA  single  0.970  0.020  1.090
 3GH  O4A  HO4A  single  0.850  0.020  0.980
 3GH  O5A  HO5A  single  0.850  0.020  0.980
 3GH  C5M  H5M   single  0.970  0.020  1.090
 3GH  C6A  H6AA  single  0.970  0.020  1.090
 3GH  C6A  H6AB  single  0.970  0.020  1.090
 3GH  CAB  HAB   single  0.970  0.020  1.090
 3GH  CAB  HABA  single  0.970  0.020  1.090
 3GH  CAC  HAC   single  0.970  0.020  1.090
 3GH  CAC  HACA  single  0.970  0.020  1.090
 3GH  CAD  HAD   single  0.970  0.020  1.090
 3GH  CAD  HADA  single  0.970  0.020  1.090
 3GH  CAE  HAE   single  0.970  0.020  1.090
 3GH  CAE  HAEA  single  0.970  0.020  1.090
 3GH  CAF  HAF   single  0.970  0.020  1.090
 3GH  CAF  HAFA  single  0.970  0.020  1.090
 3GH  CAG  HAG   single  0.970  0.020  1.090
 3GH  CAG  HAGA  single  0.970  0.020  1.090
 3GH  CAH  HAH   single  0.970  0.020  1.090
 3GH  CAH  HAHA  single  0.970  0.020  1.090
 3GH  CAI  HAI   single  0.970  0.020  1.090
 3GH  CAI  HAIA  single  0.970  0.020  1.090
 3GH  CAJ  HAJ   single  0.970  0.020  1.090
 3GH  CAJ  HAJA  single  0.970  0.020  1.090
 3GH  CAK  HAK   single  0.970  0.020  1.090
 3GH  CAK  HAKA  single  0.970  0.020  1.090
 3GH  CAL  HAL   single  0.970  0.020  1.090
 3GH  CAL  HALA  single  0.970  0.020  1.090
 3GH  CAM  HAM   single  0.970  0.020  1.090
 3GH  CAM  HAMA  single  0.970  0.020  1.090
 3GH  CAN  HAN   single  0.970  0.020  1.090
 3GH  CAN  HANA  single  0.970  0.020  1.090
 3GH  CAO  HAO   single  0.970  0.020  1.090
 3GH  CAO  HAOA  single  0.970  0.020  1.090
 3GH  CAP  HAP   single  0.970  0.020  1.090
 3GH  CAP  HAPA  single  0.970  0.020  1.090
 3GH  CAQ  HAQ   single  0.970  0.020  1.090
 3GH  CAQ  HAQA  single  0.970  0.020  1.090
 3GH  CAR  HAR   single  0.970  0.020  1.090
 3GH  CAR  HARA  single  0.970  0.020  1.090
 3GH  CAS  HAS   single  0.970  0.020  1.090
 3GH  CAS  HASA  single  0.970  0.020  1.090
 3GH  CAT  HAT   single  0.970  0.020  1.090
 3GH  CAT  HATA  single  0.970  0.020  1.090
 3GH  CAU  HAU   single  0.970  0.020  1.090
 3GH  CAU  HAUA  single  0.970  0.020  1.090
 3GH  CAV  HAV   single  0.970  0.020  1.090
 3GH  CAV  HAVA  single  0.970  0.020  1.090
 3GH  CAW  HAW   single  0.970  0.020  1.090
 3GH  CAW  HAWA  single  0.970  0.020  1.090
 3GH  CAX  HAX   single  0.970  0.020  1.090
 3GH  CAX  HAXA  single  0.970  0.020  1.090
 3GH  CAY  HAY   single  0.970  0.020  1.090
 3GH  CAY  HAYA  single  0.970  0.020  1.090
 3GH  CAZ  HAZ   single  0.970  0.020  1.090
 3GH  CAZ  HAZA  single  0.970  0.020  1.090
 3GH  CAZ  HAZB  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
 3GH  H1A   C1   H1    107.61  3.000
 3GH  H1A   C1   O1A   111.37  3.000
 3GH  H1    C1   O1A   110.58  3.000
 3GH  H1A   C1   C2    108.03  3.000
 3GH  H1    C1   C2    110.62  3.000
 3GH  O1A   C1   C2    108.61  3.000
 3GH  H2    C2   C3    108.14  3.000
 3GH  H2    C2   N2    107.54  3.000
 3GH  C3    C2   N2    110.02  3.000
 3GH  H2    C2   C1    107.02  3.000
 3GH  C3    C2   C1    113.59  3.000
 3GH  N2    C2   C1    110.28  3.000
 3GH  HN2   N2   CAA   117.91  3.000
 3GH  HN2   N2   C2    117.21  3.000
 3GH  CAA   N2   C2    123.98  3.000
 3GH  H3    C3   C4    108.58  3.000
 3GH  H3    C3   O3    105.28  3.000
 3GH  C4    C3   O3    112.10  3.000
 3GH  H3    C3   C2    108.65  3.000
 3GH  C4    C3   C2    111.70  3.000
 3GH  O3    C3   C2    110.27  3.000
 3GH  HO3   O3   C3    108.43  3.000
 3GH  H4A   C4   H4    105.94  3.000
 3GH  H4A   C4   C5    109.69  3.000
 3GH  H4    C4   C5    108.93  3.000
 3GH  H4A   C4   C3    109.36  3.000
 3GH  H4    C4   C3    108.67  3.000
 3GH  C5    C4   C3    113.93  3.000
 3GH  H5A   C5   H5    106.31  3.000
 3GH  H5A   C5   C6    109.23  3.000
 3GH  H5    C5   C6    109.37  3.000
 3GH  H5A   C5   C4    109.44  3.000
 3GH  H5    C5   C4    110.28  3.000
 3GH  C6    C5   C4    112.04  3.000
 3GH  H6A   C6   H6    105.99  3.000
 3GH  H6A   C6   C7    109.26  3.000
 3GH  H6    C6   C7    109.21  3.000
 3GH  H6A   C6   C5    109.36  3.000
 3GH  H6    C6   C5    109.06  3.000
 3GH  C7    C6   C5    113.68  3.000
 3GH  H7A   C7   H7    106.10  3.000
 3GH  H7A   C7   C8    109.27  3.000
 3GH  H7    C7   C8    109.49  3.000
 3GH  H7A   C7   C6    109.41  3.000
 3GH  H7    C7   C6    109.53  3.000
 3GH  C8    C7   C6    112.81  3.000
 3GH  H8A   C8   H8    105.99  3.000
 3GH  H8A   C8   C9    109.32  3.000
 3GH  H8    C8   C9    109.22  3.000
 3GH  H8A   C8   C7    109.34  3.000
 3GH  H8    C8   C7    109.05  3.000
 3GH  C9    C8   C7    113.64  3.000
 3GH  H9A   C9   H9    106.05  3.000
 3GH  H9A   C9   C10   109.25  3.000
 3GH  H9    C9   C10   109.44  3.000
 3GH  H9A   C9   C8    109.37  3.000
 3GH  H9    C9   C8    109.49  3.000
 3GH  C10   C9   C8    113.00  3.000
 3GH  H10A  C10  H10   105.98  3.000
 3GH  H10A  C10  C11   109.35  3.000
 3GH  H10   C10  C11   109.25  3.000
 3GH  H10A  C10  C9    109.36  3.000
 3GH  H10   C10  C9    109.13  3.000
 3GH  C11   C10  C9    113.49  3.000
 3GH  H11A  C11  H11   106.01  3.000
 3GH  H11A  C11  C12   109.25  3.000
 3GH  H11   C11  C12   109.41  3.000
 3GH  H11A  C11  C10   109.33  3.000
 3GH  H11   C11  C10   109.44  3.000
 3GH  C12   C11  C10   113.14  3.000
 3GH  H12A  C12  H12   105.98  3.000
 3GH  H12A  C12  C13   109.36  3.000
 3GH  H12   C12  C13   109.28  3.000
 3GH  H12A  C12  C11   109.37  3.000
 3GH  H12   C12  C11   109.20  3.000
 3GH  C13   C12  C11   113.38  3.000
 3GH  H13A  C13  H13   105.99  3.000
 3GH  H13A  C13  C14   109.26  3.000
 3GH  H13   C13  C14   109.40  3.000
 3GH  H13A  C13  C12   109.31  3.000
 3GH  H13   C13  C12   109.40  3.000
 3GH  C14   C13  C12   113.23  3.000
 3GH  H14A  C14  H14   105.97  3.000
 3GH  H14A  C14  C15   109.35  3.000
 3GH  H14   C14  C15   109.30  3.000
 3GH  H14A  C14  C13   109.37  3.000
 3GH  H14   C14  C13   109.26  3.000
 3GH  C15   C14  C13   113.33  3.000
 3GH  H15A  C15  H15   105.97  3.000
 3GH  H15A  C15  C16   109.28  3.000
 3GH  H15   C15  C16   109.39  3.000
 3GH  H15A  C15  C14   109.31  3.000
 3GH  H15   C15  C14   109.37  3.000
 3GH  C16   C15  C14   113.25  3.000
 3GH  H16A  C16  H16   105.94  3.000
 3GH  H16A  C16  C17   109.26  3.000
 3GH  H16   C16  C17   109.29  3.000
 3GH  H16A  C16  C15   109.39  3.000
 3GH  H16   C16  C15   109.32  3.000
 3GH  C17   C16  C15   113.37  3.000
 3GH  H17A  C17  H17   106.00  3.000
 3GH  H17A  C17  C18   109.49  3.000
 3GH  H17   C17  C18   109.68  3.000
 3GH  H17A  C17  C16   109.32  3.000
 3GH  H17   C17  C16   109.28  3.000
 3GH  C18   C17  C16   112.85  3.000
 3GH  H18B  C18  H18A  107.57  3.000
 3GH  H18B  C18  H18   107.64  3.000
 3GH  H18A  C18  H18   107.45  3.000
 3GH  H18B  C18  C17   111.68  3.000
 3GH  H18A  C18  C17   111.23  3.000
 3GH  H18   C18  C17   111.06  3.000
 3GH  H1AA  C1A  O6A   104.93  3.000
 3GH  H1AA  C1A  C2A   110.14  3.000
 3GH  O6A   C1A  C2A   109.98  3.000
 3GH  H1AA  C1A  O1A   110.67  3.000
 3GH  O6A   C1A  O1A   112.35  3.000
 3GH  C2A   C1A  O1A   108.73  3.000
 3GH  C1A   O1A  C1    115.04  3.000
 3GH  H2A   C2A  C3A   108.52  3.000
 3GH  H2A   C2A  O2A   110.86  3.000
 3GH  C3A   C2A  O2A   108.92  3.000
 3GH  H2A   C2A  C1A   106.13  3.000
 3GH  C3A   C2A  C1A   109.82  3.000
 3GH  O2A   C2A  C1A   112.49  3.000
 3GH  HO2A  O2A  C2A   108.60  3.000
 3GH  H3AA  C3A  H3A   106.91  3.000
 3GH  H3AA  C3A  C4A   110.14  3.000
 3GH  H3A   C3A  C4A   108.96  3.000
 3GH  H3AA  C3A  C2A   110.24  3.000
 3GH  H3A   C3A  C2A   109.93  3.000
 3GH  C4A   C3A  C2A   110.59  3.000
 3GH  H4AA  C4A  C5M   107.51  3.000
 3GH  H4AA  C4A  O4A   110.76  3.000
 3GH  C5M   C4A  O4A   108.55  3.000
 3GH  H4AA  C4A  C3A   108.62  3.000
 3GH  C5M   C4A  C3A   109.16  3.000
 3GH  O4A   C4A  C3A   112.12  3.000
 3GH  HO4A  O4A  C4A   108.17  3.000
 3GH  H5M   C5M  O6A   110.35  3.000
 3GH  H5M   C5M  C6A   107.39  3.000
 3GH  O6A   C5M  C6A   108.06  3.000
 3GH  H5M   C5M  C4A   106.33  3.000
 3GH  O6A   C5M  C4A   111.38  3.000
 3GH  C6A   C5M  C4A   113.26  3.000
 3GH  H6AB  C6A  H6AA  107.11  3.000
 3GH  H6AB  C6A  C5M   107.68  3.000
 3GH  H6AA  C6A  C5M   110.26  3.000
 3GH  H6AB  C6A  O5A   111.62  3.000
 3GH  H6AA  C6A  O5A   111.70  3.000
 3GH  C5M   C6A  O5A   108.41  3.000
 3GH  C5M   O6A  C1A   114.83  3.000
 3GH  CAB   CAA  OAA   122.84  3.000
 3GH  CAB   CAA  N2    114.49  3.000
 3GH  OAA   CAA  N2    122.67  3.000
 3GH  HABA  CAB  HAB   105.67  3.000
 3GH  HABA  CAB  CAC   109.40  3.000
 3GH  HAB   CAB  CAC   110.44  3.000
 3GH  HABA  CAB  CAA   108.63  3.000
 3GH  HAB   CAB  CAA   108.57  3.000
 3GH  CAC   CAB  CAA   113.79  3.000
 3GH  HACA  CAC  HAC   106.47  3.000
 3GH  HACA  CAC  CAD   109.70  3.000
 3GH  HAC   CAC  CAD   108.82  3.000
 3GH  HACA  CAC  CAB   110.16  3.000
 3GH  HAC   CAC  CAB   109.40  3.000
 3GH  CAD   CAC  CAB   112.12  3.000
 3GH  HADA  CAD  HAD   106.13  3.000
 3GH  HADA  CAD  CAE   109.26  3.000
 3GH  HAD   CAD  CAE   109.67  3.000
 3GH  HADA  CAD  CAC   108.86  3.000
 3GH  HAD   CAD  CAC   110.05  3.000
 3GH  CAE   CAD  CAC   112.65  3.000
 3GH  HAEA  CAE  HAE   106.00  3.000
 3GH  HAEA  CAE  CAF   109.53  3.000
 3GH  HAE   CAE  CAF   108.76  3.000
 3GH  HAEA  CAE  CAD   109.53  3.000
 3GH  HAE   CAE  CAD   109.03  3.000
 3GH  CAF   CAE  CAD   113.69  3.000
 3GH  HAFA  CAF  HAF   106.15  3.000
 3GH  HAFA  CAF  CAG   109.36  3.000
 3GH  HAF   CAF  CAG   109.62  3.000
 3GH  HAFA  CAF  CAE   109.04  3.000
 3GH  HAF   CAF  CAE   109.72  3.000
 3GH  CAG   CAF  CAE   112.73  3.000
 3GH  HAGA  CAG  HAG   105.87  3.000
 3GH  HAGA  CAG  CAH   109.60  3.000
 3GH  HAG   CAG  CAH   108.84  3.000
 3GH  HAGA  CAG  CAF   109.38  3.000
 3GH  HAG   CAG  CAF   109.00  3.000
 3GH  CAH   CAG  CAF   113.84  3.000
 3GH  HAHA  CAH  HAH   106.00  3.000
 3GH  HAHA  CAH  CAI   109.27  3.000
 3GH  HAH   CAH  CAI   109.45  3.000
 3GH  HAHA  CAH  CAG   109.17  3.000
 3GH  HAH   CAH  CAG   109.77  3.000
 3GH  CAI   CAH  CAG   112.94  3.000
 3GH  HAIA  CAI  HAI   105.85  3.000
 3GH  HAIA  CAI  CAJ   109.60  3.000
 3GH  HAI   CAI  CAJ   109.05  3.000
 3GH  HAIA  CAI  CAH   109.38  3.000
 3GH  HAI   CAI  CAH   109.14  3.000
 3GH  CAJ   CAI  CAH   113.54  3.000
 3GH  HAJA  CAJ  HAJ   105.91  3.000
 3GH  HAJA  CAJ  CAK   109.23  3.000
 3GH  HAJ   CAJ  CAK   109.39  3.000
 3GH  HAJA  CAJ  CAI   109.18  3.000
 3GH  HAJ   CAJ  CAI   109.63  3.000
 3GH  CAK   CAJ  CAI   113.25  3.000
 3GH  HAKA  CAK  HAK   105.93  3.000
 3GH  HAKA  CAK  CAL   109.51  3.000
 3GH  HAK   CAK  CAL   109.16  3.000
 3GH  HAKA  CAK  CAJ   109.43  3.000
 3GH  HAK   CAK  CAJ   109.28  3.000
 3GH  CAL   CAK  CAJ   113.27  3.000
 3GH  HALA  CAL  HAL   105.92  3.000
 3GH  HALA  CAL  CAM   109.26  3.000
 3GH  HAL   CAL  CAM   109.38  3.000
 3GH  HALA  CAL  CAK   109.18  3.000
 3GH  HAL   CAL  CAK   109.44  3.000
 3GH  CAM   CAL  CAK   113.39  3.000
 3GH  HAMA  CAM  HAM   105.97  3.000
 3GH  HAMA  CAM  CAN   109.43  3.000
 3GH  HAM   CAM  CAN   109.22  3.000
 3GH  HAMA  CAM  CAL   109.45  3.000
 3GH  HAM   CAM  CAL   109.34  3.000
 3GH  CAN   CAM  CAL   113.17  3.000
 3GH  HANA  CAN  HAN   105.94  3.000
 3GH  HANA  CAN  CAO   109.30  3.000
 3GH  HAN   CAN  CAO   109.38  3.000
 3GH  HANA  CAN  CAM   109.20  3.000
 3GH  HAN   CAN  CAM   109.34  3.000
 3GH  CAO   CAN  CAM   113.42  3.000
 3GH  HAOA  CAO  HAO   105.99  3.000
 3GH  HAOA  CAO  CAP   109.39  3.000
 3GH  HAO   CAO  CAP   109.25  3.000
 3GH  HAOA  CAO  CAN   109.44  3.000
 3GH  HAO   CAO  CAN   109.37  3.000
 3GH  CAP   CAO  CAN   113.15  3.000
 3GH  HAPA  CAP  HAP   105.96  3.000
 3GH  HAPA  CAP  CAQ   109.32  3.000
 3GH  HAP   CAP  CAQ   109.37  3.000
 3GH  HAPA  CAP  CAO   109.22  3.000
 3GH  HAP   CAP  CAO   109.29  3.000
 3GH  CAQ   CAP  CAO   113.41  3.000
 3GH  HAQA  CAQ  HAQ   106.00  3.000
 3GH  HAQA  CAQ  CAR   109.36  3.000
 3GH  HAQ   CAQ  CAR   109.26  3.000
 3GH  HAQA  CAQ  CAP   109.43  3.000
 3GH  HAQ   CAQ  CAP   109.37  3.000
 3GH  CAR   CAQ  CAP   113.16  3.000
 3GH  HARA  CAR  HAR   105.97  3.000
 3GH  HARA  CAR  CAS   109.33  3.000
 3GH  HAR   CAR  CAS   109.37  3.000
 3GH  HARA  CAR  CAQ   109.24  3.000
 3GH  HAR   CAR  CAQ   109.27  3.000
 3GH  CAS   CAR  CAQ   113.40  3.000
 3GH  HASA  CAS  HAS   106.00  3.000
 3GH  HASA  CAS  CAT   109.35  3.000
 3GH  HAS   CAS  CAT   109.27  3.000
 3GH  HASA  CAS  CAR   109.43  3.000
 3GH  HAS   CAS  CAR   109.38  3.000
 3GH  CAT   CAS  CAR   113.17  3.000
 3GH  HATA  CAT  HAT   105.97  3.000
 3GH  HATA  CAT  CAU   109.32  3.000
 3GH  HAT   CAT  CAU   109.38  3.000
 3GH  HATA  CAT  CAS   109.25  3.000
 3GH  HAT   CAT  CAS   109.27  3.000
 3GH  CAU   CAT  CAS   113.38  3.000
 3GH  HAUA  CAU  HAU   106.00  3.000
 3GH  HAUA  CAU  CAV   109.34  3.000
 3GH  HAU   CAU  CAV   109.27  3.000
 3GH  HAUA  CAU  CAT   109.42  3.000
 3GH  HAU   CAU  CAT   109.37  3.000
 3GH  CAV   CAU  CAT   113.18  3.000
 3GH  HAVA  CAV  HAV   105.97  3.000
 3GH  HAVA  CAV  CAW   109.32  3.000
 3GH  HAV   CAV  CAW   109.38  3.000
 3GH  HAVA  CAV  CAU   109.26  3.000
 3GH  HAV   CAV  CAU   109.27  3.000
 3GH  CAW   CAV  CAU   113.38  3.000
 3GH  HAWA  CAW  HAW   106.00  3.000
 3GH  HAWA  CAW  CAX   109.35  3.000
 3GH  HAW   CAW  CAX   109.28  3.000
 3GH  HAWA  CAW  CAV   109.42  3.000
 3GH  HAW   CAW  CAV   109.36  3.000
 3GH  CAX   CAW  CAV   113.17  3.000
 3GH  HAXA  CAX  HAX   105.95  3.000
 3GH  HAXA  CAX  CAY   109.25  3.000
 3GH  HAX   CAX  CAY   109.32  3.000
 3GH  HAXA  CAX  CAW   109.31  3.000
 3GH  HAX   CAX  CAW   109.31  3.000
 3GH  CAY   CAX  CAW   113.43  3.000
 3GH  HAYA  CAY  HAY   106.02  3.000
 3GH  HAYA  CAY  CAZ   109.64  3.000
 3GH  HAY   CAY  CAZ   109.60  3.000
 3GH  HAYA  CAY  CAX   109.36  3.000
 3GH  HAY   CAY  CAX   109.27  3.000
 3GH  CAZ   CAY  CAX   112.72  3.000
 3GH  HAZB  CAZ  HAZA  107.53  3.000
 3GH  HAZB  CAZ  HAZ   107.59  3.000
 3GH  HAZA  CAZ  HAZ   107.67  3.000
 3GH  HAZB  CAZ  CAY   111.04  3.000
 3GH  HAZA  CAZ  CAY   111.06  3.000
 3GH  HAZ   CAZ  CAY   111.75  3.000
 3GH  HO5A  O5A  C6A   108.03  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
 3GH  CONST_01  OAA  CAA  N2   C2      0.00   0.0  0
 3GH  CONST_02  CAB  CAA  N2   C2    180.00   0.0  0
 3GH  CONST_03  HN2  N2   CAA  OAA   180.00   0.0  0
 3GH  Var_01    H1   C1   O1A  C1A    79.06  30.0  2
 3GH  Var_02    CAC  CAB  CAA  N2    171.05  30.0  3
 3GH  Var_03    C6   C5   C4   C3    173.98  30.0  3
 3GH  Var_04    C7   C6   C5   C4    179.37  30.0  3
 3GH  Var_05    C8   C7   C6   C5    177.54  30.0  3
 3GH  Var_06    C9   C8   C7   C6    179.97  30.0  3
 3GH  Var_07    C10  C9   C8   C7    178.02  30.0  3
 3GH  Var_08    C11  C10  C9   C8   -179.88  30.0  3
 3GH  Var_09    C12  C11  C10  C9    178.48  30.0  3
 3GH  Var_10    C13  C12  C11  C10  -179.80  30.0  3
 3GH  Var_11    C14  C13  C12  C11   178.88  30.0  3
 3GH  Var_12    C15  C14  C13  C12  -179.83  30.0  3
 3GH  Var_13    C16  C15  C14  C13   179.22  30.0  3
 3GH  Var_14    C17  C16  C15  C14  -179.96  30.0  3
 3GH  Var_15    C18  C17  C16  C15   179.71  30.0  3
 3GH  Var_16    CAD  CAC  CAB  CAA  -170.71  30.0  3
 3GH  Var_17    CAE  CAD  CAC  CAB  -179.93  30.0  3
 3GH  Var_18    CAF  CAE  CAD  CAC  -173.71  30.0  3
 3GH  Var_19    CAG  CAF  CAE  CAD   179.23  30.0  3
 3GH  Var_20    CAH  CAG  CAF  CAE  -174.54  30.0  3
 3GH  Var_21    CAI  CAH  CAG  CAF   179.47  30.0  3
 3GH  Var_22    CAJ  CAI  CAH  CAG  -175.17  30.0  3
 3GH  Var_23    CAK  CAJ  CAI  CAH   179.66  30.0  3
 3GH  Var_24    CAL  CAK  CAJ  CAI  -176.98  30.0  3
 3GH  Var_25    CAM  CAL  CAK  CAJ   179.69  30.0  3
 3GH  Var_26    CAN  CAM  CAL  CAK  -178.30  30.0  3
 3GH  Var_27    CAO  CAN  CAM  CAL   179.74  30.0  3
 3GH  Var_28    CAP  CAO  CAN  CAM  -179.05  30.0  3
 3GH  Var_29    CAQ  CAP  CAO  CAN   179.77  30.0  3
 3GH  Var_30    CAR  CAQ  CAP  CAO  -179.46  30.0  3
 3GH  Var_31    CAS  CAR  CAQ  CAP   179.76  30.0  3
 3GH  Var_32    CAT  CAS  CAR  CAQ  -179.67  30.0  3
 3GH  Var_33    CAU  CAT  CAS  CAR   179.71  30.0  3
 3GH  Var_34    CAV  CAU  CAT  CAS  -179.80  30.0  3
 3GH  Var_35    CAW  CAV  CAU  CAT   179.60  30.0  3
 3GH  Var_36    CAX  CAW  CAV  CAU  -179.90  30.0  3
 3GH  Var_37    CAY  CAX  CAW  CAV   179.49  30.0  3
 3GH  Var_38    CAZ  CAY  CAX  CAW  -179.94  30.0  3
 3GH  Var_39    H18  C18  C17  C16   -60.04  30.0  3
 3GH  Var_40    HAZ  CAZ  CAY  CAX   179.55  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
 3GH  chir_01  C2   C1   N2   C3   positiv
 3GH  chir_02  C3   O3   C2   C4   negativ
 3GH  chir_03  C1A  O1A  O6A  C2A  negativ
 3GH  chir_04  C2A  O2A  C1A  C3A  negativ
 3GH  chir_05  C4A  O4A  C3A  C5M  positiv
 3GH  chir_06  C5M  O6A  C4A  C6A  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
 3GH  plan-1  C2   0.020
 3GH  plan-1  N2   0.020
 3GH  plan-1  CAA  0.020
 3GH  plan-1  OAA  0.020
 3GH  plan-1  CAB  0.020
 3GH  plan-1  HN2  0.020

