# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 04:52:05 2020
#   Inital geometry file: a 324 line input string
#   Ligand name: N-{(2S,3R)-1-[(4-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[C@H](O)[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
 4GH  4GH  N-{(2S,3R)-1-[(4-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_4GH
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
 4GH  C1    C  CH2   0  -0.133   -5.8792    5.1021   1.3088
 4GH  C2    C  CH1   0  -0.165   -6.1930    3.6396   1.5945
 4GH  N2    N  NH1   0  -0.644   -5.1611    2.7880   1.0444
 4GH  C3    C  CH1   0   0.046   -7.5731    3.1945   1.0788
 4GH  O3    O  OH1   0  -0.664   -8.5724    4.0832   1.5273
 4GH  C4    C  CH2   0  -0.451   -7.8791    1.7491   1.4566
 4GH  C5    C  CH2   0  -0.410   -9.2309    1.2565   0.9530
 4GH  C6    C  CH2   0  -0.413   -9.4261   -0.2361   1.1907
 4GH  C7    C  CH2   0  -0.412  -10.7728   -0.7574   0.7048
 4GH  C8    C  CH2   0  -0.411  -10.9220   -2.2645   0.8692
 4GH  C9    C  CH2   0  -0.412  -12.2637   -2.7990   0.3832
 4GH  C10   C  CH2   0  -0.411  -12.3843   -4.3126   0.5052
 4GH  C11   C  CH2   0  -0.411  -13.7217   -4.8552   0.0162
 4GH  C12   C  CH2   0  -0.411  -13.8271   -6.3715   0.1175
 4GH  C13   C  CH2   0  -0.411  -15.1617   -6.9190  -0.3736
 4GH  C14   C  CH2   0  -0.411  -15.2584   -8.4365  -0.2830
 4GH  C15   C  CH2   0  -0.411  -16.5917   -8.9875  -0.7738
 4GH  C16   C  CH2   0  -0.406  -16.6825  -10.5056  -0.6887
 4GH  C17   C  CH2   0  -0.418  -18.0160  -11.0605  -1.1752
 4GH  C18   C  CH3   0  -0.662  -18.0919  -12.5784  -1.0871
 4GH  C1A   C  CH1   0   0.237   -5.1892    6.4085  -0.5344
 4GH  O1A   O  O2    0  -0.491   -5.9174    5.3134  -0.0874
 4GH  C2A   C  CH1   0   0.015   -5.6749    6.7765  -1.9441
 4GH  O2A   O  OH1   0  -0.662   -7.0606    6.9820  -1.9828
 4GH  C3A   C  CH1   0   0.037   -5.3003    5.6799  -2.9251
 4GH  O3A   O  OH1   0  -0.670   -5.6778    6.0991  -4.2166
 4GH  C4A   C  CH2   0  -0.511   -3.7995    5.4256  -2.8243
 4GH  C5M   C  CH1   0   0.007   -3.3867    5.1264  -1.3908
 4GH  C6A   C  CH2   0  -0.159   -1.8865    4.9927  -1.2673
 4GH  O6A   O  O2    0  -0.498   -3.8102    6.1685  -0.5233
 4GH  CAA   C  C     0   0.575   -4.0523    2.4200   1.7176
 4GH  OAA   O  O     0  -0.501   -3.8863    2.6725   2.9024
 4GH  CAB   C  CH2   0  -0.587   -3.0374    1.6586   0.8911
 4GH  CAC   C  CH2   0  -0.407   -1.6942    1.4885   1.5819
 4GH  CAD   C  CH2   0  -0.419   -0.6237    0.9522   0.6392
 4GH  CAE   C  CH2   0  -0.412    0.7149    0.7491   1.3371
 4GH  CAF   C  CH2   0  -0.412    1.8429    0.3286   0.4029
 4GH  CAG   C  CH2   0  -0.411    3.1669    0.1426   1.1340
 4GH  CAH   C  CH2   0  -0.412    4.3453   -0.1571   0.2165
 4GH  CAI   C  CH2   0  -0.412    5.6555   -0.3311   0.9756
 4GH  CAJ   C  CH2   0  -0.412    6.8673   -0.5077   0.0702
 4GH  CAK   C  CH2   0  -0.412    8.1716   -0.6748   0.8403
 4GH  CAL   C  CH2   0  -0.412    9.3956   -0.7771  -0.0609
 4GH  CAM   C  CH2   0  -0.412   10.7003   -0.9374   0.7094
 4GH  CAN   C  CH2   0  -0.412   11.9267   -1.0006  -0.1926
 4GH  CAO   C  CH2   0  -0.412   13.2338   -1.1547   0.5747
 4GH  CAP   C  CH2   0  -0.412   14.4592   -1.1969  -0.3300
 4GH  CAQ   C  CH2   0  -0.412   15.7693   -1.3455   0.4333
 4GH  CAR   C  CH2   0  -0.412   16.9926   -1.3762  -0.4747
 4GH  CAS   C  CH2   0  -0.412   18.3056   -1.5188   0.2848
 4GH  CAT   C  CH2   0  -0.412   19.5264   -1.5433  -0.6267
 4GH  CAU   C  CH2   0  -0.412   20.8423   -1.6787   0.1291
 4GH  CAV   C  CH2   0  -0.411   22.0605   -1.6989  -0.7861
 4GH  CAW   C  CH2   0  -0.411   23.3794   -1.8244  -0.0339
 4GH  CAX   C  CH2   0  -0.406   24.5946   -1.8421  -0.9530
 4GH  CAY   C  CH2   0  -0.419   25.9179   -1.9555  -0.2057
 4GH  CAZ   C  CH3   0  -0.662   27.1210   -1.9707  -1.1389
 4GH  H1    H  HCH2  0   0.217   -6.5980    5.7557   1.8146
 4GH  H1A   H  HCH2  0   0.225   -4.8874    5.3225   1.7172
 4GH  H2    H  HCH1  0   0.253   -6.1785    3.5165   2.6814
 4GH  HN2   H  HNH1  0   0.396   -5.1938    2.6057   0.0534
 4GH  H3    H  HCH1  0   0.227   -7.5814    3.2770  -0.0139
 4GH  HO3   H  HOH1  0   0.442   -8.7011    3.9442   2.4722
 4GH  H4    H  HCH2  0   0.229   -7.0934    1.1075   1.0501
 4GH  H4A   H  HCH2  0   0.217   -7.8252    1.6381   2.5471
 4GH  H5    H  HCH2  0   0.213  -10.0403    1.8106   1.4363
 4GH  H5A   H  HCH2  0   0.209   -9.3161    1.4627  -0.1199
 4GH  H6    H  HCH2  0   0.206   -8.6235   -0.7862   0.6869
 4GH  H6A   H  HCH2  0   0.208   -9.3167   -0.4539   2.2591
 4GH  H7    H  HCH2  0   0.207  -11.5789   -0.2487   1.2447
 4GH  H7A   H  HCH2  0   0.206  -10.9034   -0.4951  -0.3512
 4GH  H8    H  HCH2  0   0.206  -10.1147   -2.7661   0.3237
 4GH  H8A   H  HCH2  0   0.206  -10.7850   -2.5320   1.9231
 4GH  H9    H  HCH2  0   0.206  -13.0729   -2.3219   0.9471
 4GH  H9A   H  HCH2  0   0.205  -12.4120   -2.5076  -0.6629
 4GH  H10   H  HCH2  0   0.206  -11.5736   -4.7856  -0.0603
 4GH  H10A  H  HCH2  0   0.206  -12.2339   -4.6066   1.5502
 4GH  H11   H  HCH2  0   0.206  -14.5335   -4.3946   0.5902
 4GH  H11A  H  HCH2  0   0.205  -13.8775   -4.5499  -1.0248
 4GH  H12   H  HCH2  0   0.206  -13.0142   -6.8297  -0.4570
 4GH  H12A  H  HCH2  0   0.206  -13.6705   -6.6778   1.1580
 4GH  H13   H  HCH2  0   0.206  -15.9752   -6.4675   0.2053
 4GH  H13A  H  HCH2  0   0.205  -15.3213   -6.6069  -1.4120
 4GH  H14   H  HCH2  0   0.206  -14.4446   -8.8867  -0.8626
 4GH  H14A  H  HCH2  0   0.206  -15.0974   -8.7490   0.7550
 4GH  H15   H  HCH2  0   0.206  -17.4056   -8.5413  -0.1913
 4GH  H15A  H  HCH2  0   0.205  -16.7547   -8.6720  -1.8106
 4GH  H16   H  HCH2  0   0.205  -15.8697  -10.9514  -1.2733
 4GH  H16A  H  HCH2  0   0.205  -16.5166  -10.8223   0.3474
 4GH  H17   H  HCH2  0   0.209  -18.8272  -10.6162  -0.5901
 4GH  H17A  H  HCH2  0   0.209  -18.1833  -10.7460  -2.2101
 4GH  H18   H  HCH3  0   0.215  -17.9542  -12.9221  -0.0599
 4GH  H18A  H  HCH3  0   0.225  -19.0551  -12.9544  -1.4340
 4GH  H18B  H  HCH3  0   0.215  -17.3156  -13.0461  -1.6958
 4GH  H1AA  H  HCH1  0   0.229   -5.3310    7.2684   0.1366
 4GH  H2A   H  HCH1  0   0.214   -5.1289    7.6882  -2.2332
 4GH  HO2A  H  HOH1  0   0.451   -7.2749    7.7333  -1.4210
 4GH  H3A   H  HCH1  0   0.210   -5.8341    4.7599  -2.6454
 4GH  HO3A  H  HOH1  0   0.450   -5.4537    5.3957  -4.8342
 4GH  H4AA  H  HCH2  0   0.250   -3.5231    4.5828  -3.4644
 4GH  H4AB  H  HCH2  0   0.233   -3.2576    6.3041  -3.1911
 4GH  HO5A  H  HOH1  0   0.454   -0.6145    4.4286   0.0781
 4GH  H5M   H  HCH1  0   0.214   -3.8411    4.1769  -1.0828
 4GH  H6AA  H  HCH2  0   0.198   -1.4115    5.9406  -1.5575
 4GH  H6AB  H  HCH2  0   0.204   -1.5630    4.2373  -1.9942
 4GH  HAB   H  HCH2  0   0.264   -3.4612    0.6828   0.6314
 4GH  HABA  H  HCH2  0   0.257   -2.8961    2.1829  -0.0582
 4GH  HAC   H  HCH2  0   0.218   -1.3629    2.4515   1.9777
 4GH  HACA  H  HCH2  0   0.216   -1.7953    0.8192   2.4403
 4GH  HAD   H  HCH2  0   0.210   -0.9540    0.0077   0.1935
 4GH  HADA  H  HCH2  0   0.206   -0.4989    1.6556  -0.1915
 4GH  HAE   H  HCH2  0   0.205    1.0012    1.6803   1.8388
 4GH  HAEA  H  HCH2  0   0.209    0.6005    0.0024   2.1305
 4GH  HAF   H  HCH2  0   0.207    1.5717   -0.6008  -0.1093
 4GH  HAFA  H  HCH2  0   0.206    1.9626    1.0851  -0.3805
 4GH  HAG   H  HCH2  0   0.205    3.3877    1.0501   1.7073
 4GH  HAGA  H  HCH2  0   0.207    3.0632   -0.6602   1.8726
 4GH  HAH   H  HCH2  0   0.207    4.1398   -1.0601  -0.3687
 4GH  HAHA  H  HCH2  0   0.205    4.4529    0.6564  -0.5099
 4GH  HAI   H  HCH2  0   0.205    5.8152    0.5410   1.6200
 4GH  HAIA  H  HCH2  0   0.207    5.5728   -1.1905   1.6504
 4GH  HAJ   H  HCH2  0   0.206    6.7166   -1.3747  -0.5827
 4GH  HAJA  H  HCH2  0   0.205    6.9492    0.3594  -0.5952
 4GH  HAK   H  HCH2  0   0.205    8.2987    0.1721   1.5242
 4GH  HAKA  H  HCH2  0   0.207    8.1088   -1.5665   1.4742
 4GH  HAL   H  HCH2  0   0.206    9.2730   -1.6216  -0.7485
 4GH  HALA  H  HCH2  0   0.206    9.4550    0.1178  -0.6909
 4GH  HAM   H  HCH2  0   0.206   10.8118   -0.1036   1.4117
 4GH  HAMA  H  HCH2  0   0.206   10.6525   -1.8442   1.3231
 4GH  HAN   H  HCH2  0   0.206   11.8173   -1.8338  -0.8959
 4GH  HANA  H  HCH2  0   0.206   11.9709   -0.0929  -0.8053
 4GH  HAO   H  HCH2  0   0.206   13.3378   -0.3269   1.2851
 4GH  HAOA  H  HCH2  0   0.206   13.1964   -2.0683   1.1789
 4GH  HAP   H  HCH2  0   0.206   14.3565   -2.0249  -1.0404
 4GH  HAPA  H  HCH2  0   0.206   14.4933   -0.2833  -0.9346
 4GH  HAQ   H  HCH2  0   0.206   15.8696   -0.5202   1.1471
 4GH  HAQA  H  HCH2  0   0.206   15.7394   -2.2620   1.0336
 4GH  HAR   H  HCH2  0   0.206   16.8934   -2.2026  -1.1875
 4GH  HARA  H  HCH2  0   0.206   17.0192   -0.4604  -1.0763
 4GH  HAS   H  HCH2  0   0.206   18.4039   -0.6934   0.9989
 4GH  HASA  H  HCH2  0   0.206   18.2818   -2.4359   0.8846
 4GH  HAT   H  HCH2  0   0.206   19.4294   -2.3704  -1.3389
 4GH  HATA  H  HCH2  0   0.206   19.5465   -0.6276  -1.2288
 4GH  HAU   H  HCH2  0   0.206   20.9389   -0.8519   0.8417
 4GH  HAUA  H  HCH2  0   0.206   20.8246   -2.5951   0.7301
 4GH  HAV   H  HCH2  0   0.206   21.9660   -2.5287  -1.4955
 4GH  HAVA  H  HCH2  0   0.206   22.0735   -0.7850  -1.3910
 4GH  HAW   H  HCH2  0   0.206   23.4738   -0.9939   0.6748
 4GH  HAWA  H  HCH2  0   0.206   23.3684   -2.7381   0.5712
 4GH  HAX   H  HCH2  0   0.205   24.5036   -2.6762  -1.6579
 4GH  HAXA  H  HCH2  0   0.205   24.6011   -0.9314  -1.5630
 4GH  HAY   H  HCH2  0   0.210   26.0086   -1.1212   0.4970
 4GH  HAYA  H  HCH2  0   0.210   25.9135   -2.8648   0.4038
 4GH  HAZ   H  HCH3  0   0.225   28.0592   -2.0446  -0.5877
 4GH  HAZA  H  HCH3  0   0.216   27.0733   -2.8167  -1.8268
 4GH  HAZB  H  HCH3  0   0.215   27.1623   -1.0601  -1.7399
 4GH  O5A   O  OH1   0  -0.657   -1.5548    4.6249   0.0502

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
 4GH  C1   C2    single  1.523  0.020  1.523
 4GH  C1   O1A   single  1.413  0.020  1.413
 4GH  C2   N2    single  1.447  0.020  1.447
 4GH  C2   C3    single  1.539  0.020  1.539
 4GH  N2   CAA   single  1.348  0.020  1.348
 4GH  C3   O3    single  1.410  0.020  1.410
 4GH  C3   C4    single  1.525  0.020  1.525
 4GH  C4   C5    single  1.524  0.020  1.524
 4GH  C5   C6    single  1.524  0.020  1.524
 4GH  C6   C7    single  1.524  0.020  1.524
 4GH  C7   C8    single  1.523  0.020  1.523
 4GH  C8   C9    single  1.524  0.020  1.524
 4GH  C9   C10   single  1.523  0.020  1.523
 4GH  C10  C11   single  1.524  0.020  1.524
 4GH  C11  C12   single  1.523  0.020  1.523
 4GH  C12  C13   single  1.524  0.020  1.524
 4GH  C13  C14   single  1.523  0.020  1.523
 4GH  C14  C15   single  1.524  0.020  1.524
 4GH  C15  C16   single  1.523  0.020  1.523
 4GH  C16  C17   single  1.524  0.020  1.524
 4GH  C17  C18   single  1.522  0.020  1.522
 4GH  C1A  O1A   single  1.389  0.020  1.389
 4GH  C1A  C2A   single  1.536  0.020  1.536
 4GH  C1A  O6A   single  1.400  0.020  1.400
 4GH  C2A  O2A   single  1.401  0.020  1.401
 4GH  C2A  C3A   single  1.518  0.020  1.518
 4GH  C3A  O3A   single  1.409  0.020  1.409
 4GH  C3A  C4A   single  1.526  0.020  1.526
 4GH  C4A  C5M   single  1.521  0.020  1.521
 4GH  O5A  C6A   single  1.408  0.020  1.408
 4GH  C5M  C6A   single  1.511  0.020  1.511
 4GH  C5M  O6A   single  1.421  0.020  1.421
 4GH  CAA  OAA   double  1.223  0.020  1.223
 4GH  CAA  CAB   single  1.514  0.020  1.514
 4GH  CAB  CAC   single  1.520  0.020  1.520
 4GH  CAC  CAD   single  1.524  0.020  1.524
 4GH  CAD  CAE   single  1.523  0.020  1.523
 4GH  CAE  CAF   single  1.524  0.020  1.524
 4GH  CAF  CAG   single  1.524  0.020  1.524
 4GH  CAG  CAH   single  1.523  0.020  1.523
 4GH  CAH  CAI   single  1.524  0.020  1.524
 4GH  CAI  CAJ   single  1.523  0.020  1.523
 4GH  CAJ  CAK   single  1.524  0.020  1.524
 4GH  CAK  CAL   single  1.523  0.020  1.523
 4GH  CAL  CAM   single  1.524  0.020  1.524
 4GH  CAM  CAN   single  1.524  0.020  1.524
 4GH  CAN  CAO   single  1.524  0.020  1.524
 4GH  CAO  CAP   single  1.524  0.020  1.524
 4GH  CAP  CAQ   single  1.523  0.020  1.523
 4GH  CAQ  CAR   single  1.524  0.020  1.524
 4GH  CAR  CAS   single  1.523  0.020  1.523
 4GH  CAS  CAT   single  1.524  0.020  1.524
 4GH  CAT  CAU   single  1.523  0.020  1.523
 4GH  CAU  CAV   single  1.524  0.020  1.524
 4GH  CAV  CAW   single  1.524  0.020  1.524
 4GH  CAW  CAX   single  1.524  0.020  1.524
 4GH  CAX  CAY   single  1.524  0.020  1.524
 4GH  CAY  CAZ   single  1.523  0.020  1.523
 4GH  C1   H1    single  0.970  0.020  1.090
 4GH  C1   H1A   single  0.970  0.020  1.090
 4GH  C2   H2    single  0.970  0.020  1.090
 4GH  N2   HN2   single  0.860  0.020  1.020
 4GH  C3   H3    single  0.970  0.020  1.090
 4GH  O3   HO3   single  0.850  0.020  0.980
 4GH  C4   H4    single  0.970  0.020  1.090
 4GH  C4   H4A   single  0.970  0.020  1.090
 4GH  C5   H5    single  0.970  0.020  1.090
 4GH  C5   H5A   single  0.970  0.020  1.090
 4GH  C6   H6    single  0.970  0.020  1.090
 4GH  C6   H6A   single  0.970  0.020  1.090
 4GH  C7   H7    single  0.970  0.020  1.090
 4GH  C7   H7A   single  0.970  0.020  1.090
 4GH  C8   H8    single  0.970  0.020  1.090
 4GH  C8   H8A   single  0.970  0.020  1.090
 4GH  C9   H9    single  0.970  0.020  1.090
 4GH  C9   H9A   single  0.970  0.020  1.090
 4GH  C10  H10   single  0.970  0.020  1.090
 4GH  C10  H10A  single  0.970  0.020  1.090
 4GH  C11  H11   single  0.970  0.020  1.090
 4GH  C11  H11A  single  0.970  0.020  1.090
 4GH  C12  H12   single  0.970  0.020  1.090
 4GH  C12  H12A  single  0.970  0.020  1.090
 4GH  C13  H13   single  0.970  0.020  1.090
 4GH  C13  H13A  single  0.970  0.020  1.090
 4GH  C14  H14   single  0.970  0.020  1.090
 4GH  C14  H14A  single  0.970  0.020  1.090
 4GH  C15  H15   single  0.970  0.020  1.090
 4GH  C15  H15A  single  0.970  0.020  1.090
 4GH  C16  H16   single  0.970  0.020  1.090
 4GH  C16  H16A  single  0.970  0.020  1.090
 4GH  C17  H17   single  0.970  0.020  1.090
 4GH  C17  H17A  single  0.970  0.020  1.090
 4GH  C18  H18   single  0.970  0.020  1.090
 4GH  C18  H18A  single  0.970  0.020  1.090
 4GH  C18  H18B  single  0.970  0.020  1.090
 4GH  C1A  H1AA  single  0.970  0.020  1.090
 4GH  C2A  H2A   single  0.970  0.020  1.090
 4GH  O2A  HO2A  single  0.850  0.020  0.980
 4GH  C3A  H3A   single  0.970  0.020  1.090
 4GH  O3A  HO3A  single  0.850  0.020  0.980
 4GH  C4A  H4AA  single  0.970  0.020  1.090
 4GH  C4A  H4AB  single  0.970  0.020  1.090
 4GH  O5A  HO5A  single  0.850  0.020  0.980
 4GH  C5M  H5M   single  0.970  0.020  1.090
 4GH  C6A  H6AA  single  0.970  0.020  1.090
 4GH  C6A  H6AB  single  0.970  0.020  1.090
 4GH  CAB  HAB   single  0.970  0.020  1.090
 4GH  CAB  HABA  single  0.970  0.020  1.090
 4GH  CAC  HAC   single  0.970  0.020  1.090
 4GH  CAC  HACA  single  0.970  0.020  1.090
 4GH  CAD  HAD   single  0.970  0.020  1.090
 4GH  CAD  HADA  single  0.970  0.020  1.090
 4GH  CAE  HAE   single  0.970  0.020  1.090
 4GH  CAE  HAEA  single  0.970  0.020  1.090
 4GH  CAF  HAF   single  0.970  0.020  1.090
 4GH  CAF  HAFA  single  0.970  0.020  1.090
 4GH  CAG  HAG   single  0.970  0.020  1.090
 4GH  CAG  HAGA  single  0.970  0.020  1.090
 4GH  CAH  HAH   single  0.970  0.020  1.090
 4GH  CAH  HAHA  single  0.970  0.020  1.090
 4GH  CAI  HAI   single  0.970  0.020  1.090
 4GH  CAI  HAIA  single  0.970  0.020  1.090
 4GH  CAJ  HAJ   single  0.970  0.020  1.090
 4GH  CAJ  HAJA  single  0.970  0.020  1.090
 4GH  CAK  HAK   single  0.970  0.020  1.090
 4GH  CAK  HAKA  single  0.970  0.020  1.090
 4GH  CAL  HAL   single  0.970  0.020  1.090
 4GH  CAL  HALA  single  0.970  0.020  1.090
 4GH  CAM  HAM   single  0.970  0.020  1.090
 4GH  CAM  HAMA  single  0.970  0.020  1.090
 4GH  CAN  HAN   single  0.970  0.020  1.090
 4GH  CAN  HANA  single  0.970  0.020  1.090
 4GH  CAO  HAO   single  0.970  0.020  1.090
 4GH  CAO  HAOA  single  0.970  0.020  1.090
 4GH  CAP  HAP   single  0.970  0.020  1.090
 4GH  CAP  HAPA  single  0.970  0.020  1.090
 4GH  CAQ  HAQ   single  0.970  0.020  1.090
 4GH  CAQ  HAQA  single  0.970  0.020  1.090
 4GH  CAR  HAR   single  0.970  0.020  1.090
 4GH  CAR  HARA  single  0.970  0.020  1.090
 4GH  CAS  HAS   single  0.970  0.020  1.090
 4GH  CAS  HASA  single  0.970  0.020  1.090
 4GH  CAT  HAT   single  0.970  0.020  1.090
 4GH  CAT  HATA  single  0.970  0.020  1.090
 4GH  CAU  HAU   single  0.970  0.020  1.090
 4GH  CAU  HAUA  single  0.970  0.020  1.090
 4GH  CAV  HAV   single  0.970  0.020  1.090
 4GH  CAV  HAVA  single  0.970  0.020  1.090
 4GH  CAW  HAW   single  0.970  0.020  1.090
 4GH  CAW  HAWA  single  0.970  0.020  1.090
 4GH  CAX  HAX   single  0.970  0.020  1.090
 4GH  CAX  HAXA  single  0.970  0.020  1.090
 4GH  CAY  HAY   single  0.970  0.020  1.090
 4GH  CAY  HAYA  single  0.970  0.020  1.090
 4GH  CAZ  HAZ   single  0.970  0.020  1.090
 4GH  CAZ  HAZA  single  0.970  0.020  1.090
 4GH  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
 4GH  H1A   C1   H1    107.58  3.000
 4GH  H1A   C1   O1A   111.29  3.000
 4GH  H1    C1   O1A   110.46  3.000
 4GH  H1A   C1   C2    108.05  3.000
 4GH  H1    C1   C2    110.56  3.000
 4GH  O1A   C1   C2    108.87  3.000
 4GH  H2    C2   C3    108.19  3.000
 4GH  H2    C2   N2    107.58  3.000
 4GH  C3    C2   N2    109.99  3.000
 4GH  H2    C2   C1    106.97  3.000
 4GH  C3    C2   C1    113.56  3.000
 4GH  N2    C2   C1    110.31  3.000
 4GH  HN2   N2   CAA   117.91  3.000
 4GH  HN2   N2   C2    117.21  3.000
 4GH  CAA   N2   C2    123.87  3.000
 4GH  H3    C3   C4    108.47  3.000
 4GH  H3    C3   O3    105.32  3.000
 4GH  C4    C3   O3    112.10  3.000
 4GH  H3    C3   C2    108.61  3.000
 4GH  C4    C3   C2    111.78  3.000
 4GH  O3    C3   C2    110.27  3.000
 4GH  HO3   O3   C3    108.39  3.000
 4GH  H4A   C4   H4    105.96  3.000
 4GH  H4A   C4   C5    109.82  3.000
 4GH  H4    C4   C5    108.97  3.000
 4GH  H4A   C4   C3    109.40  3.000
 4GH  H4    C4   C3    108.67  3.000
 4GH  C5    C4   C3    113.73  3.000
 4GH  H5A   C5   H5    106.25  3.000
 4GH  H5A   C5   C6    109.09  3.000
 4GH  H5    C5   C6    109.43  3.000
 4GH  H5A   C5   C4    109.36  3.000
 4GH  H5    C5   C4    110.28  3.000
 4GH  C6    C5   C4    112.24  3.000
 4GH  H6A   C6   H6    105.98  3.000
 4GH  H6A   C6   C7    109.34  3.000
 4GH  H6    C6   C7    109.21  3.000
 4GH  H6A   C6   C5    109.51  3.000
 4GH  H6    C6   C5    109.04  3.000
 4GH  C7    C6   C5    113.49  3.000
 4GH  H7A   C7   H7    106.02  3.000
 4GH  H7A   C7   C8    109.21  3.000
 4GH  H7    C7   C8    109.52  3.000
 4GH  H7A   C7   C6    109.32  3.000
 4GH  H7    C7   C6    109.53  3.000
 4GH  C8    C7   C6    113.00  3.000
 4GH  H8A   C8   H8    105.96  3.000
 4GH  H8A   C8   C9    109.34  3.000
 4GH  H8    C8   C9    109.23  3.000
 4GH  H8A   C8   C7    109.45  3.000
 4GH  H8    C8   C7    109.08  3.000
 4GH  C9    C8   C7    113.51  3.000
 4GH  H9A   C9   H9    105.99  3.000
 4GH  H9A   C9   C10   109.27  3.000
 4GH  H9    C9   C10   109.45  3.000
 4GH  H9A   C9   C8    109.29  3.000
 4GH  H9    C9   C8    109.48  3.000
 4GH  C10   C9   C8    113.12  3.000
 4GH  H10A  C10  H10   105.95  3.000
 4GH  H10A  C10  C11   109.32  3.000
 4GH  H10   C10  C11   109.27  3.000
 4GH  H10A  C10  C9    109.39  3.000
 4GH  H10   C10  C9    109.21  3.000
 4GH  C11   C10  C9    113.43  3.000
 4GH  H11A  C11  H11   105.98  3.000
 4GH  H11A  C11  C12   109.30  3.000
 4GH  H11   C11  C12   109.41  3.000
 4GH  H11A  C11  C10   109.29  3.000
 4GH  H11   C11  C10   109.42  3.000
 4GH  C12   C11  C10   113.19  3.000
 4GH  H12A  C12  H12   105.95  3.000
 4GH  H12A  C12  C13   109.31  3.000
 4GH  H12   C12  C13   109.30  3.000
 4GH  H12A  C12  C11   109.36  3.000
 4GH  H12   C12  C11   109.27  3.000
 4GH  C13   C12  C11   113.38  3.000
 4GH  H13A  C13  H13   105.97  3.000
 4GH  H13A  C13  C14   109.32  3.000
 4GH  H13   C13  C14   109.38  3.000
 4GH  H13A  C13  C12   109.30  3.000
 4GH  H13   C13  C12   109.38  3.000
 4GH  C14   C13  C12   113.22  3.000
 4GH  H14A  C14  H14   105.95  3.000
 4GH  H14A  C14  C15   109.30  3.000
 4GH  H14   C14  C15   109.32  3.000
 4GH  H14A  C14  C13   109.33  3.000
 4GH  H14   C14  C13   109.31  3.000
 4GH  C15   C14  C13   113.36  3.000
 4GH  H15A  C15  H15   105.97  3.000
 4GH  H15A  C15  C16   109.32  3.000
 4GH  H15   C15  C16   109.38  3.000
 4GH  H15A  C15  C14   109.31  3.000
 4GH  H15   C15  C14   109.36  3.000
 4GH  C16   C15  C14   113.24  3.000
 4GH  H16A  C16  H16   105.93  3.000
 4GH  H16A  C16  C17   109.21  3.000
 4GH  H16   C16  C17   109.31  3.000
 4GH  H16A  C16  C15   109.37  3.000
 4GH  H16   C16  C15   109.35  3.000
 4GH  C17   C16  C15   113.40  3.000
 4GH  H17A  C17  H17   106.00  3.000
 4GH  H17A  C17  C18   109.49  3.000
 4GH  H17   C17  C18   109.68  3.000
 4GH  H17A  C17  C16   109.33  3.000
 4GH  H17   C17  C16   109.27  3.000
 4GH  C18   C17  C16   112.84  3.000
 4GH  H18B  C18  H18A  107.64  3.000
 4GH  H18B  C18  H18   107.45  3.000
 4GH  H18A  C18  H18   107.59  3.000
 4GH  H18B  C18  C17   111.06  3.000
 4GH  H18A  C18  C17   111.68  3.000
 4GH  H18   C18  C17   111.22  3.000
 4GH  H1AA  C1A  O6A   104.85  3.000
 4GH  H1AA  C1A  C2A   109.38  3.000
 4GH  O6A   C1A  C2A   111.10  3.000
 4GH  H1AA  C1A  O1A   110.64  3.000
 4GH  O6A   C1A  O1A   112.26  3.000
 4GH  C2A   C1A  O1A   108.57  3.000
 4GH  C1A   O1A  C1    114.95  3.000
 4GH  H2A   C2A  C3A   107.82  3.000
 4GH  H2A   C2A  O2A   111.19  3.000
 4GH  C3A   C2A  O2A   109.40  3.000
 4GH  H2A   C2A  C1A   106.41  3.000
 4GH  C3A   C2A  C1A   110.00  3.000
 4GH  O2A   C2A  C1A   111.91  3.000
 4GH  HO2A  O2A  C2A   108.58  3.000
 4GH  H3A   C3A  C4A   108.74  3.000
 4GH  H3A   C3A  O3A   110.60  3.000
 4GH  C4A   C3A  O3A   111.94  3.000
 4GH  H3A   C3A  C2A   108.67  3.000
 4GH  C4A   C3A  C2A   108.69  3.000
 4GH  O3A   C3A  C2A   108.13  3.000
 4GH  HO3A  O3A  C3A   107.96  3.000
 4GH  H4AB  C4A  H4AA  107.28  3.000
 4GH  H4AB  C4A  C5M   109.82  3.000
 4GH  H4AA  C4A  C5M   109.35  3.000
 4GH  H4AB  C4A  C3A   109.32  3.000
 4GH  H4AA  C4A  C3A   109.77  3.000
 4GH  C5M   C4A  C3A   111.22  3.000
 4GH  H5M   C5M  O6A   109.88  3.000
 4GH  H5M   C5M  C6A   108.17  3.000
 4GH  O6A   C5M  C6A   108.12  3.000
 4GH  H5M   C5M  C4A   108.81  3.000
 4GH  O6A   C5M  C4A   110.50  3.000
 4GH  C6A   C5M  C4A   111.33  3.000
 4GH  H6AB  C6A  H6AA  106.94  3.000
 4GH  H6AB  C6A  C5M   107.43  3.000
 4GH  H6AA  C6A  C5M   109.34  3.000
 4GH  H6AB  C6A  O5A   111.76  3.000
 4GH  H6AA  C6A  O5A   111.76  3.000
 4GH  C5M   C6A  O5A   109.49  3.000
 4GH  C5M   O6A  C1A   114.50  3.000
 4GH  CAB   CAA  OAA   122.80  3.000
 4GH  CAB   CAA  N2    114.57  3.000
 4GH  OAA   CAA  N2    122.62  3.000
 4GH  HABA  CAB  HAB   105.74  3.000
 4GH  HABA  CAB  CAC   109.51  3.000
 4GH  HAB   CAB  CAC   110.49  3.000
 4GH  HABA  CAB  CAA   108.62  3.000
 4GH  HAB   CAB  CAA   108.55  3.000
 4GH  CAC   CAB  CAA   113.61  3.000
 4GH  HACA  CAC  HAC   106.45  3.000
 4GH  HACA  CAC  CAD   109.59  3.000
 4GH  HAC   CAC  CAD   108.74  3.000
 4GH  HACA  CAC  CAB   110.11  3.000
 4GH  HAC   CAC  CAB   109.51  3.000
 4GH  CAD   CAC  CAB   112.28  3.000
 4GH  HADA  CAD  HAD   106.23  3.000
 4GH  HADA  CAD  CAE   109.45  3.000
 4GH  HAD   CAD  CAE   109.66  3.000
 4GH  HADA  CAD  CAC   108.85  3.000
 4GH  HAD   CAD  CAC   110.08  3.000
 4GH  CAE   CAD  CAC   112.39  3.000
 4GH  HAEA  CAE  HAE   105.96  3.000
 4GH  HAEA  CAE  CAF   109.46  3.000
 4GH  HAE   CAE  CAF   108.77  3.000
 4GH  HAEA  CAE  CAD   109.33  3.000
 4GH  HAE   CAE  CAD   109.03  3.000
 4GH  CAF   CAE  CAD   113.98  3.000
 4GH  HAFA  CAF  HAF   106.17  3.000
 4GH  HAFA  CAF  CAG   109.41  3.000
 4GH  HAF   CAF  CAG   109.63  3.000
 4GH  HAFA  CAF  CAE   109.19  3.000
 4GH  HAF   CAF  CAE   109.73  3.000
 4GH  CAG   CAF  CAE   112.51  3.000
 4GH  HAGA  CAG  HAG   105.85  3.000
 4GH  HAGA  CAG  CAH   109.58  3.000
 4GH  HAG   CAG  CAH   108.80  3.000
 4GH  HAGA  CAG  CAF   109.30  3.000
 4GH  HAG   CAG  CAF   108.96  3.000
 4GH  CAH   CAG  CAF   114.03  3.000
 4GH  HAHA  CAH  HAH   106.03  3.000
 4GH  HAHA  CAH  CAI   109.29  3.000
 4GH  HAH   CAH  CAI   109.47  3.000
 4GH  HAHA  CAH  CAG   109.22  3.000
 4GH  HAH   CAH  CAG   109.81  3.000
 4GH  CAI   CAH  CAG   112.80  3.000
 4GH  HAIA  CAI  HAI   105.84  3.000
 4GH  HAIA  CAI  CAJ   109.59  3.000
 4GH  HAI   CAI  CAJ   109.01  3.000
 4GH  HAIA  CAI  CAH   109.35  3.000
 4GH  HAI   CAI  CAH   109.10  3.000
 4GH  CAJ   CAI  CAH   113.65  3.000
 4GH  HAJA  CAJ  HAJ   105.93  3.000
 4GH  HAJA  CAJ  CAK   109.25  3.000
 4GH  HAJ   CAJ  CAK   109.40  3.000
 4GH  HAJA  CAJ  CAI   109.19  3.000
 4GH  HAJ   CAJ  CAI   109.66  3.000
 4GH  CAK   CAJ  CAI   113.16  3.000
 4GH  HAKA  CAK  HAK   105.93  3.000
 4GH  HAKA  CAK  CAL   109.49  3.000
 4GH  HAK   CAK  CAL   109.14  3.000
 4GH  HAKA  CAK  CAJ   109.42  3.000
 4GH  HAK   CAK  CAJ   109.26  3.000
 4GH  CAL   CAK  CAJ   113.34  3.000
 4GH  HALA  CAL  HAL   105.94  3.000
 4GH  HALA  CAL  CAM   109.28  3.000
 4GH  HAL   CAL  CAM   109.39  3.000
 4GH  HALA  CAL  CAK   109.19  3.000
 4GH  HAL   CAL  CAK   109.45  3.000
 4GH  CAM   CAL  CAK   113.33  3.000
 4GH  HAMA  CAM  HAM   105.97  3.000
 4GH  HAMA  CAM  CAN   109.41  3.000
 4GH  HAM   CAM  CAN   109.21  3.000
 4GH  HAMA  CAM  CAL   109.44  3.000
 4GH  HAM   CAM  CAL   109.33  3.000
 4GH  CAN   CAM  CAL   113.22  3.000
 4GH  HANA  CAN  HAN   105.96  3.000
 4GH  HANA  CAN  CAO   109.31  3.000
 4GH  HAN   CAN  CAO   109.39  3.000
 4GH  HANA  CAN  CAM   109.21  3.000
 4GH  HAN   CAN  CAM   109.34  3.000
 4GH  CAO   CAN  CAM   113.37  3.000
 4GH  HAOA  CAO  HAO   105.99  3.000
 4GH  HAOA  CAO  CAP   109.37  3.000
 4GH  HAO   CAO  CAP   109.24  3.000
 4GH  HAOA  CAO  CAN   109.43  3.000
 4GH  HAO   CAO  CAN   109.36  3.000
 4GH  CAP   CAO  CAN   113.19  3.000
 4GH  HAPA  CAP  HAP   105.97  3.000
 4GH  HAPA  CAP  CAQ   109.33  3.000
 4GH  HAP   CAP  CAQ   109.38  3.000
 4GH  HAPA  CAP  CAO   109.24  3.000
 4GH  HAP   CAP  CAO   109.29  3.000
 4GH  CAQ   CAP  CAO   113.37  3.000
 4GH  HAQA  CAQ  HAQ   106.00  3.000
 4GH  HAQA  CAQ  CAR   109.35  3.000
 4GH  HAQ   CAQ  CAR   109.26  3.000
 4GH  HAQA  CAQ  CAP   109.43  3.000
 4GH  HAQ   CAQ  CAP   109.37  3.000
 4GH  CAR   CAQ  CAP   113.19  3.000
 4GH  HARA  CAR  HAR   105.98  3.000
 4GH  HARA  CAR  CAS   109.33  3.000
 4GH  HAR   CAR  CAS   109.37  3.000
 4GH  HARA  CAR  CAQ   109.25  3.000
 4GH  HAR   CAR  CAQ   109.28  3.000
 4GH  CAS   CAR  CAQ   113.37  3.000
 4GH  HASA  CAS  HAS   106.00  3.000
 4GH  HASA  CAS  CAT   109.34  3.000
 4GH  HAS   CAS  CAT   109.27  3.000
 4GH  HASA  CAS  CAR   109.42  3.000
 4GH  HAS   CAS  CAR   109.37  3.000
 4GH  CAT   CAS  CAR   113.19  3.000
 4GH  HATA  CAT  HAT   105.98  3.000
 4GH  HATA  CAT  CAU   109.33  3.000
 4GH  HAT   CAT  CAU   109.38  3.000
 4GH  HATA  CAT  CAS   109.26  3.000
 4GH  HAT   CAT  CAS   109.27  3.000
 4GH  CAU   CAT  CAS   113.37  3.000
 4GH  HAUA  CAU  HAU   106.00  3.000
 4GH  HAUA  CAU  CAV   109.34  3.000
 4GH  HAU   CAU  CAV   109.27  3.000
 4GH  HAUA  CAU  CAT   109.42  3.000
 4GH  HAU   CAU  CAT   109.37  3.000
 4GH  CAV   CAU  CAT   113.19  3.000
 4GH  HAVA  CAV  HAV   105.98  3.000
 4GH  HAVA  CAV  CAW   109.32  3.000
 4GH  HAV   CAV  CAW   109.38  3.000
 4GH  HAVA  CAV  CAU   109.26  3.000
 4GH  HAV   CAV  CAU   109.26  3.000
 4GH  CAW   CAV  CAU   113.37  3.000
 4GH  HAWA  CAW  HAW   106.00  3.000
 4GH  HAWA  CAW  CAX   109.35  3.000
 4GH  HAW   CAW  CAX   109.28  3.000
 4GH  HAWA  CAW  CAV   109.43  3.000
 4GH  HAW   CAW  CAV   109.36  3.000
 4GH  CAX   CAW  CAV   113.18  3.000
 4GH  HAXA  CAX  HAX   105.96  3.000
 4GH  HAXA  CAX  CAY   109.25  3.000
 4GH  HAX   CAX  CAY   109.32  3.000
 4GH  HAXA  CAX  CAW   109.31  3.000
 4GH  HAX   CAX  CAW   109.30  3.000
 4GH  CAY   CAX  CAW   113.43  3.000
 4GH  HAYA  CAY  HAY   106.02  3.000
 4GH  HAYA  CAY  CAZ   109.64  3.000
 4GH  HAY   CAY  CAZ   109.60  3.000
 4GH  HAYA  CAY  CAX   109.36  3.000
 4GH  HAY   CAY  CAX   109.27  3.000
 4GH  CAZ   CAY  CAX   112.72  3.000
 4GH  HAZB  CAZ  HAZA  107.53  3.000
 4GH  HAZB  CAZ  HAZ   107.59  3.000
 4GH  HAZA  CAZ  HAZ   107.67  3.000
 4GH  HAZB  CAZ  CAY   111.04  3.000
 4GH  HAZA  CAZ  CAY   111.07  3.000
 4GH  HAZ   CAZ  CAY   111.75  3.000
 4GH  HO5A  O5A  C6A   108.13  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
 4GH  CONST_01  OAA  CAA  N2   C2      0.00   0.0  0
 4GH  CONST_02  CAB  CAA  N2   C2    180.00   0.0  0
 4GH  CONST_03  HN2  N2   CAA  OAA   180.00   0.0  0
 4GH  Var_01    H1   C1   O1A  C1A    81.53  30.0  2
 4GH  Var_02    CAC  CAB  CAA  N2    168.86  30.0  3
 4GH  Var_03    C6   C5   C4   C3    172.63  30.0  3
 4GH  Var_04    C7   C6   C5   C4    179.67  30.0  3
 4GH  Var_05    C8   C7   C6   C5    176.45  30.0  3
 4GH  Var_06    C9   C8   C7   C6   -179.84  30.0  3
 4GH  Var_07    C10  C9   C8   C7    177.93  30.0  3
 4GH  Var_08    C11  C10  C9   C8   -179.79  30.0  3
 4GH  Var_09    C12  C11  C10  C9    178.97  30.0  3
 4GH  Var_10    C13  C12  C11  C10  -179.86  30.0  3
 4GH  Var_11    C14  C13  C12  C11   179.46  30.0  3
 4GH  Var_12    C15  C14  C13  C12  -179.98  30.0  3
 4GH  Var_13    C16  C15  C14  C13   179.70  30.0  3
 4GH  Var_14    C17  C16  C15  C14   179.85  30.0  3
 4GH  Var_15    C18  C17  C16  C15   179.90  30.0  3
 4GH  Var_16    CAD  CAC  CAB  CAA  -169.47  30.0  3
 4GH  Var_17    CAE  CAD  CAC  CAB  -178.62  30.0  3
 4GH  Var_18    CAF  CAE  CAD  CAC  -174.99  30.0  3
 4GH  Var_19    CAG  CAF  CAE  CAD   179.68  30.0  3
 4GH  Var_20    CAH  CAG  CAF  CAE  -174.86  30.0  3
 4GH  Var_21    CAI  CAH  CAG  CAF   179.72  30.0  3
 4GH  Var_22    CAJ  CAI  CAH  CAG  -174.83  30.0  3
 4GH  Var_23    CAK  CAJ  CAI  CAH   179.76  30.0  3
 4GH  Var_24    CAL  CAK  CAJ  CAI  -176.92  30.0  3
 4GH  Var_25    CAM  CAL  CAK  CAJ   179.72  30.0  3
 4GH  Var_26    CAN  CAM  CAL  CAK  -178.40  30.0  3
 4GH  Var_27    CAO  CAN  CAM  CAL   179.75  30.0  3
 4GH  Var_28    CAP  CAO  CAN  CAM  -179.16  30.0  3
 4GH  Var_29    CAQ  CAP  CAO  CAN   179.78  30.0  3
 4GH  Var_30    CAR  CAQ  CAP  CAO  -179.55  30.0  3
 4GH  Var_31    CAS  CAR  CAQ  CAP   179.76  30.0  3
 4GH  Var_32    CAT  CAS  CAR  CAQ  -179.76  30.0  3
 4GH  Var_33    CAU  CAT  CAS  CAR   179.71  30.0  3
 4GH  Var_34    CAV  CAU  CAT  CAS  -179.84  30.0  3
 4GH  Var_35    CAW  CAV  CAU  CAT   179.59  30.0  3
 4GH  Var_36    CAX  CAW  CAV  CAU  -179.92  30.0  3
 4GH  Var_37    CAY  CAX  CAW  CAV   179.51  30.0  3
 4GH  Var_38    CAZ  CAY  CAX  CAW  -179.95  30.0  3
 4GH  Var_39    H18  C18  C17  C16    59.45  30.0  3
 4GH  Var_40    HAZ  CAZ  CAY  CAX   179.57  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
 4GH  chir_01  C2   C1   N2   C3   positiv
 4GH  chir_02  C3   O3   C2   C4   negativ
 4GH  chir_03  C1A  O1A  O6A  C2A  negativ
 4GH  chir_04  C2A  O2A  C1A  C3A  negativ
 4GH  chir_05  C3A  O3A  C2A  C4A  positiv
 4GH  chir_06  C5M  O6A  C6A  C4A  positiv

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
 4GH  plan-1  C2   0.020
 4GH  plan-1  N2   0.020
 4GH  plan-1  CAA  0.020
 4GH  plan-1  OAA  0.020
 4GH  plan-1  CAB  0.020
 4GH  plan-1  HN2  0.020

