# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 14:38:41 2022
#   Inital geometry file: a 328 line input string
#   Ligand name: N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}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@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
#
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
 AGH  AGH  N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}hexacosanamide  D-saccharide  159  60  .  2019-10-31  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AGH
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 AGH  C1    C  CH2   0  -0.145  29.6077  33.1678  61.5816
 AGH  C2    C  CH1   0  -0.167  30.9960  33.2368  60.9595
 AGH  C3    C  CH1   0   0.039  31.7852  34.4863  61.3752
 AGH  C4    C  CH1   0   0.021  33.1891  34.6131  60.7589
 AGH  C5    C  CH2   0  -0.457  34.2927  33.8466  61.4891
 AGH  C6    C  CH2   0  -0.452  35.6807  34.3440  61.1049
 AGH  O3    O  OH1   0  -0.671  30.9725  35.5718  60.9793
 AGH  C18   C  CH3   0  -0.659  44.9959  43.2809  58.8061
 AGH  C17   C  CH2   0  -0.417  43.7355  43.0049  59.6140
 AGH  C16   C  CH2   0  -0.403  43.2234  41.5805  59.4407
 AGH  C15   C  CH2   0  -0.407  41.9687  41.2821  60.2511
 AGH  C14   C  CH2   0  -0.416  41.4600  39.8588  60.0596
 AGH  C13   C  CH2   0  -0.412  40.2162  39.5496  60.8847
 AGH  C12   C  CH2   0  -0.444  39.6233  38.1651  60.6323
 AGH  C11   C  CH2   0  -0.425  40.5157  37.0121  61.0810
 AGH  C10   C  CH2   0  -0.420  39.9672  35.6271  60.7459
 AGH  C9    C  CH2   0  -0.426  38.6190  35.3102  61.3825
 AGH  C8    C  CH2   0  -0.434  38.1909  33.8654  61.1568
 AGH  C7    C  CH2   0  -0.421  36.8101  33.5164  61.7077
 AGH  O4    O  OH1   0  -0.671  33.1209  34.2648  59.3905
 AGH  O1A   O  O2    0  -0.500  29.7419  33.0735  62.9853
 AGH  C1A   C  CH1   0   0.261  28.5948  32.6551  63.6497
 AGH  O6A   O  O2    0  -0.498  28.2592  31.3281  63.3548
 AGH  C5M   C  CH1   0  -0.020  29.2239  30.3673  63.7563
 AGH  C6A   C  CH2   0  -0.159  28.7645  29.0098  63.2699
 AGH  O5A   O  OH1   0  -0.664  28.8460  28.9909  61.8630
 AGH  C4A   C  CH1   0  -0.002  29.4463  30.4092  65.2604
 AGH  O4A   O  OH1   0  -0.669  28.2688  29.9996  65.9120
 AGH  C3A   C  CH1   0   0.006  29.8515  31.8270  65.6572
 AGH  O3A   O  OH1   0  -0.672  29.9739  31.8596  67.0589
 AGH  C2A   C  CH1   0  -0.021  28.8122  32.8224  65.1572
 AGH  O2A   O  OH1   0  -0.666  29.2473  34.1140  65.5015
 AGH  N2    N  NH1   0  -0.631  31.7400  32.0355  61.2587
 AGH  CAA   C  C     0   0.552  31.6711  30.9219  60.5072
 AGH  OAA   O  O     0  -0.496  30.9818  30.8466  59.4975
 AGH  CAB   C  CH2   0  -0.565  32.5218  29.7593  60.9676
 AGH  CAC   C  CH2   0  -0.425  33.4569  29.2788  59.8596
 AGH  CAD   C  CH2   0  -0.433  34.5251  30.2965  59.4788
 AGH  CAE   C  CH2   0  -0.432  35.4100  29.8072  58.3369
 AGH  CAF   C  CH2   0  -0.421  36.6273  30.6841  58.0597
 AGH  CAG   C  CH2   0  -0.446  36.3001  32.1462  57.7819
 AGH  CAH   C  CH2   0  -0.425  37.4873  32.9338  57.2381
 AGH  CAI   C  CH2   0  -0.451  37.2560  34.4389  57.2652
 AGH  CAJ   C  CH2   0  -0.425  38.3088  35.2406  56.5083
 AGH  CAK   C  CH2   0  -0.447  38.3210  36.7288  56.8641
 AGH  CAL   C  CH2   0  -0.436  36.9545  37.4099  56.8496
 AGH  CAM   C  CH2   0  -0.434  36.2675  37.4201  55.4883
 AGH  CAN   C  CH2   0  -0.412  34.8046  37.8597  55.5409
 AGH  CAO   C  CH2   0  -0.433  33.8954  36.8195  56.1877
 AGH  CAP   C  CH2   0  -0.417  32.4116  37.1580  56.1013
 AGH  CAQ   C  CH2   0  -0.414  31.4933  36.0818  56.6819
 AGH  CAR   C  CH2   0  -0.426  31.6843  34.7257  56.0135
 AGH  CAS   C  CH2   0  -0.430  30.6610  33.6675  56.4019
 AGH  CAT   C  CH2   0  -0.423  30.8871  32.3413  55.6772
 AGH  CAU   C  CH2   0  -0.458  32.1203  31.5743  56.1513
 AGH  CAV   C  CH2   0  -0.446  32.4278  30.3283  55.3247
 AGH  CAW   C  CH2   0  -0.428  32.9918  30.5729  53.9244
 AGH  CAX   C  CH2   0  -0.430  34.3500  31.2909  53.9041
 AGH  CAY   C  CH2   0  -0.437  34.2709  32.7914  53.6386
 AGH  CAZ   C  CH3   0  -0.678  35.6260  33.4795  53.7221
 AGH  H11   H  HCH2  0   0.226  29.0125  34.0448  61.3067
 AGH  H12   H  HCH2  0   0.225  29.1028  32.2869  61.1730
 AGH  H2    H  HCH1  0   0.281  30.8516  33.2759  59.8785
 AGH  H5    H  HCH1  0   0.219  31.9160  34.4840  62.4669
 AGH  H6    H  HCH1  0   0.213  33.4415  35.6814  60.8619
 AGH  H51   H  HCH2  0   0.220  34.1599  33.9587  62.5702
 AGH  H52   H  HCH2  0   0.232  34.2163  32.7790  61.2703
 AGH  H61   H  HCH2  0   0.215  35.7871  34.3364  60.0153
 AGH  H62   H  HCH2  0   0.225  35.7774  35.3909  61.4077
 AGH  HO3   H  HOH1  0   0.452  31.3234  36.3765  61.3731
 AGH  H181  H  HCH3  0   0.224  45.3446  44.3054  58.9412
 AGH  H182  H  HCH3  0   0.214  45.8080  42.6144  59.1025
 AGH  H183  H  HCH3  0   0.214  44.8209  43.1298  57.7392
 AGH  H171  H  HCH2  0   0.208  43.9305  43.1931  60.6744
 AGH  H172  H  HCH2  0   0.209  42.9508  43.7096  59.3218
 AGH  H161  H  HCH2  0   0.204  43.0223  41.3958  58.3795
 AGH  H162  H  HCH2  0   0.204  44.0130  40.8758  59.7243
 AGH  H151  H  HCH2  0   0.205  42.1726  41.4560  61.3135
 AGH  H152  H  HCH2  0   0.205  41.1797  41.9905  59.9753
 AGH  H141  H  HCH2  0   0.204  41.2371  39.6938  58.9992
 AGH  H142  H  HCH2  0   0.211  42.2621  39.1584  60.3118
 AGH  H131  H  HCH2  0   0.205  40.4491  39.6578  61.9501
 AGH  H132  H  HCH2  0   0.213  39.4533  40.3038  60.6663
 AGH  H121  H  HCH2  0   0.221  38.6590  38.1000  61.1433
 AGH  H122  H  HCH2  0   0.215  39.4038  38.0586  59.5636
 AGH  H111  H  HCH2  0   0.221  41.5035  37.1104  60.6223
 AGH  H112  H  HCH2  0   0.204  40.6778  37.0863  62.1624
 AGH  H101  H  HCH2  0   0.211  39.8779  35.5246  59.6578
 AGH  H102  H  HCH2  0   0.214  40.6979  34.8746  61.0598
 AGH  H91   H  HCH2  0   0.205  38.6627  35.5132  62.4588
 AGH  H92   H  HCH2  0   0.220  37.8623  35.9869  60.9773
 AGH  H81   H  HCH2  0   0.219  38.2096  33.6514  60.0820
 AGH  H82   H  HCH2  0   0.217  38.9342  33.1987  61.6050
 AGH  H71   H  HCH2  0   0.210  36.8040  33.6294  62.7973
 AGH  H72   H  HCH2  0   0.219  36.6154  32.4563  61.5134
 AGH  HO4   H  HOH1  0   0.458  33.8230  34.7133  58.9112
 AGH  H1A   H  HCH1  0   0.226  27.7245  33.2456  63.3285
 AGH  H5M   H  HCH1  0   0.234  30.1940  30.5784  63.2862
 AGH  H6A1  H  HCH2  0   0.202  29.4159  28.2513  63.7231
 AGH  H6A2  H  HCH2  0   0.206  27.7448  28.8121  63.6193
 AGH  H5A   H  HOH1  0   0.455  28.5249  28.1391  61.5539
 AGH  H4A   H  HCH1  0   0.230  30.2822  29.7314  65.4921
 AGH  H1    H  HOH1  0   0.449  28.3866  30.1462  66.8569
 AGH  H3A   H  HCH1  0   0.215  30.8162  32.0475  65.1763
 AGH  H3    H  HOH1  0   0.451  30.0604  32.7786  67.3345
 AGH  H2A   H  HCH1  0   0.227  27.8544  32.5883  65.6391
 AGH  H4    H  HOH1  0   0.457  28.4906  34.7082  65.4980
 AGH  HN2   H  HNH1  0   0.403  32.2279  31.9859  62.1388
 AGH  HAB1  H  HCH2  0   0.243  33.0999  30.0152  61.8589
 AGH  HAB2  H  HCH2  0   0.264  31.8413  28.9523  61.2524
 AGH  HAC1  H  HCH2  0   0.230  33.9415  28.3564  60.1898
 AGH  HAC2  H  HCH2  0   0.222  32.8674  29.0137  58.9776
 AGH  HAD1  H  HCH2  0   0.218  34.0552  31.2439  59.1961
 AGH  HAD2  H  HCH2  0   0.214  35.1420  30.5195  60.3579
 AGH  HAE1  H  HCH2  0   0.216  35.7518  28.7907  58.5571
 AGH  HAE2  H  HCH2  0   0.223  34.8058  29.7308  57.4262
 AGH  HAF1  H  HCH2  0   0.209  37.3123  30.6315  58.9129
 AGH  HAF2  H  HCH2  0   0.215  37.1731  30.2671  57.2069
 AGH  HAG1  H  HCH2  0   0.218  35.4679  32.2148  57.0701
 AGH  HAG2  H  HCH2  0   0.227  35.9445  32.6216  58.7013
 AGH  HAH1  H  HCH2  0   0.213  38.3852  32.6981  57.8207
 AGH  HAH2  H  HCH2  0   0.214  37.6999  32.6035  56.2151
 AGH  HAI1  H  HCH2  0   0.217  36.2634  34.6577  56.8556
 AGH  HAI2  H  HCH2  0   0.224  37.2229  34.7704  58.3092
 AGH  HAJ1  H  HCH2  0   0.217  39.3014  34.8308  56.7224
 AGH  HAJ2  H  HCH2  0   0.213  38.1582  35.1039  55.4327
 AGH  HAK1  H  HCH2  0   0.231  38.7434  36.8379  57.8678
 AGH  HAK2  H  HCH2  0   0.212  39.0044  37.2562  56.1909
 AGH  HAL1  H  HCH2  0   0.218  36.3134  36.9275  57.5926
 AGH  HAL2  H  HCH2  0   0.219  37.0708  38.4429  57.1928
 AGH  HAM1  H  HCH2  0   0.216  36.8273  38.0764  54.8149
 AGH  HAM2  H  HCH2  0   0.217  36.3082  36.4228  55.0371
 AGH  HAN1  H  HCH2  0   0.205  34.7201  38.8161  56.0685
 AGH  HAN2  H  HCH2  0   0.213  34.4510  38.0437  54.5213
 AGH  HAO1  H  HCH2  0   0.215  34.0833  35.8603  55.6946
 AGH  HAO2  H  HCH2  0   0.212  34.1682  36.6732  57.2386
 AGH  HAP1  H  HCH2  0   0.214  32.2252  38.1098  56.6087
 AGH  HAP2  H  HCH2  0   0.203  32.1451  37.3185  55.0504
 AGH  HAQ1  H  HCH2  0   0.203  31.6601  35.9849  57.7592
 AGH  HAQ2  H  HCH2  0   0.211  30.4535  36.4035  56.5628
 AGH  HAR1  H  HCH2  0   0.201  31.6551  34.8589  54.9251
 AGH  HAR2  H  HCH2  0   0.216  32.6858  34.3517  56.2411
 AGH  HAS1  H  HCH2  0   0.216  30.6861  33.5033  57.4851
 AGH  HAS2  H  HCH2  0   0.212  29.6569  34.0395  56.1743
 AGH  HAT1  H  HCH2  0   0.215  30.0124  31.6967  55.8115
 AGH  HAT2  H  HCH2  0   0.207  30.9506  32.5383  54.6014
 AGH  HAU1  H  HCH2  0   0.218  32.9993  32.2246  56.1718
 AGH  HAU2  H  HCH2  0   0.233  31.9552  31.2741  57.1886
 AGH  HAV1  H  HCH2  0   0.225  33.1467  29.7119  55.8749
 AGH  HAV2  H  HCH2  0   0.211  31.5178  29.7242  55.2441
 AGH  HAW1  H  HCH2  0   0.223  33.0906  29.5999  53.4363
 AGH  HAW2  H  HCH2  0   0.213  32.2722  31.1306  53.3165
 AGH  HAX1  H  HCH2  0   0.214  34.8683  31.1168  54.8553
 AGH  HAX2  H  HCH2  0   0.218  34.9899  30.8449  53.1369
 AGH  HAY1  H  HCH2  0   0.211  33.8363  32.9547  52.6476
 AGH  HAY2  H  HCH2  0   0.228  33.5856  33.2637  54.3461
 AGH  HAZ1  H  HCH3  0   0.227  35.5485  34.5472  53.5109
 AGH  HAZ2  H  HCH3  0   0.230  36.0560  33.3739  54.7198
 AGH  HAZ3  H  HCH3  0   0.215  36.3355  33.0518  53.0110

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
 AGH  C1   C2    single  1.523  0.020  1.523
 AGH  C1   O1A   single  1.413  0.020  1.413
 AGH  C1   H11   single  0.970  0.020  1.090
 AGH  C1   H12   single  0.970  0.020  1.090
 AGH  C2   C3    single  1.535  0.020  1.535
 AGH  C2   N2    single  1.444  0.020  1.444
 AGH  C2   H2    single  0.970  0.020  1.090
 AGH  C3   C4    single  1.538  0.020  1.538
 AGH  C3   O3    single  1.413  0.020  1.413
 AGH  C3   H5    single  0.970  0.020  1.090
 AGH  C4   C5    single  1.529  0.020  1.529
 AGH  C4   O4    single  1.414  0.020  1.414
 AGH  C4   H6    single  0.970  0.020  1.090
 AGH  C5   C6    single  1.524  0.020  1.524
 AGH  C5   H51   single  0.970  0.020  1.090
 AGH  C5   H52   single  0.970  0.020  1.090
 AGH  C6   C7    single  1.524  0.020  1.524
 AGH  C6   H61   single  0.970  0.020  1.090
 AGH  C6   H62   single  0.970  0.020  1.090
 AGH  O3   HO3   single  0.850  0.020  0.980
 AGH  C18  C17   single  1.522  0.020  1.522
 AGH  C18  H181  single  0.970  0.020  1.090
 AGH  C18  H182  single  0.970  0.020  1.090
 AGH  C18  H183  single  0.970  0.020  1.090
 AGH  C17  C16   single  1.524  0.020  1.524
 AGH  C17  H171  single  0.970  0.020  1.090
 AGH  C17  H172  single  0.970  0.020  1.090
 AGH  C16  C15   single  1.523  0.020  1.523
 AGH  C16  H161  single  0.970  0.020  1.090
 AGH  C16  H162  single  0.970  0.020  1.090
 AGH  C15  C14   single  1.524  0.020  1.524
 AGH  C15  H151  single  0.970  0.020  1.090
 AGH  C15  H152  single  0.970  0.020  1.090
 AGH  C14  C13   single  1.524  0.020  1.524
 AGH  C14  H141  single  0.970  0.020  1.090
 AGH  C14  H142  single  0.970  0.020  1.090
 AGH  C13  C12   single  1.527  0.020  1.527
 AGH  C13  H131  single  0.970  0.020  1.090
 AGH  C13  H132  single  0.970  0.020  1.090
 AGH  C12  C11   single  1.526  0.020  1.526
 AGH  C12  H121  single  0.970  0.020  1.090
 AGH  C12  H122  single  0.970  0.020  1.090
 AGH  C11  C10   single  1.527  0.020  1.527
 AGH  C11  H111  single  0.970  0.020  1.090
 AGH  C11  H112  single  0.970  0.020  1.090
 AGH  C10  C9    single  1.524  0.020  1.524
 AGH  C10  H101  single  0.970  0.020  1.090
 AGH  C10  H102  single  0.970  0.020  1.090
 AGH  C9   C8    single  1.524  0.020  1.524
 AGH  C9   H91   single  0.970  0.020  1.090
 AGH  C9   H92   single  0.970  0.020  1.090
 AGH  C8   C7    single  1.527  0.020  1.527
 AGH  C8   H81   single  0.970  0.020  1.090
 AGH  C8   H82   single  0.970  0.020  1.090
 AGH  C7   H71   single  0.970  0.020  1.090
 AGH  C7   H72   single  0.970  0.020  1.090
 AGH  O4   HO4   single  0.850  0.020  0.980
 AGH  O1A  C1A   single  1.390  0.020  1.390
 AGH  C1A  O6A   single  1.400  0.020  1.400
 AGH  C1A  C2A   single  1.532  0.020  1.532
 AGH  C1A  H1A   single  0.970  0.020  1.090
 AGH  O6A  C5M   single  1.420  0.020  1.420
 AGH  C5M  C6A   single  1.513  0.020  1.513
 AGH  C5M  C4A   single  1.521  0.020  1.521
 AGH  C5M  H5M   single  0.970  0.020  1.090
 AGH  C6A  O5A   single  1.409  0.020  1.409
 AGH  C6A  H6A1  single  0.970  0.020  1.090
 AGH  C6A  H6A2  single  0.970  0.020  1.090
 AGH  O5A  H5A   single  0.850  0.020  0.980
 AGH  C4A  O4A   single  1.407  0.020  1.407
 AGH  C4A  C3A   single  1.527  0.020  1.527
 AGH  C4A  H4A   single  0.970  0.020  1.090
 AGH  O4A  H1    single  0.850  0.020  0.980
 AGH  C3A  O3A   single  1.407  0.020  1.407
 AGH  C3A  C2A   single  1.523  0.020  1.523
 AGH  C3A  H3A   single  0.970  0.020  1.090
 AGH  O3A  H3    single  0.850  0.020  0.980
 AGH  C2A  O2A   single  1.406  0.020  1.406
 AGH  C2A  H2A   single  0.970  0.020  1.090
 AGH  O2A  H4    single  0.850  0.020  0.980
 AGH  N2   CAA   single  1.345  0.020  1.345
 AGH  N2   HN2   single  0.860  0.020  1.020
 AGH  CAA  OAA   double  1.225  0.020  1.225
 AGH  CAA  CAB   single  1.512  0.020  1.512
 AGH  CAB  CAC   single  1.527  0.020  1.527
 AGH  CAB  HAB1  single  0.970  0.020  1.090
 AGH  CAB  HAB2  single  0.970  0.020  1.090
 AGH  CAC  CAD   single  1.524  0.020  1.524
 AGH  CAC  HAC1  single  0.970  0.020  1.090
 AGH  CAC  HAC2  single  0.970  0.020  1.090
 AGH  CAD  CAE   single  1.525  0.020  1.525
 AGH  CAD  HAD1  single  0.970  0.020  1.090
 AGH  CAD  HAD2  single  0.970  0.020  1.090
 AGH  CAE  CAF   single  1.526  0.020  1.526
 AGH  CAE  HAE1  single  0.970  0.020  1.090
 AGH  CAE  HAE2  single  0.970  0.020  1.090
 AGH  CAF  CAG   single  1.524  0.020  1.524
 AGH  CAF  HAF1  single  0.970  0.020  1.090
 AGH  CAF  HAF2  single  0.970  0.020  1.090
 AGH  CAG  CAH   single  1.525  0.020  1.525
 AGH  CAG  HAG1  single  0.970  0.020  1.090
 AGH  CAG  HAG2  single  0.970  0.020  1.090
 AGH  CAH  CAI   single  1.523  0.020  1.523
 AGH  CAH  HAH1  single  0.970  0.020  1.090
 AGH  CAH  HAH2  single  0.970  0.020  1.090
 AGH  CAI  CAJ   single  1.525  0.020  1.525
 AGH  CAI  HAI1  single  0.970  0.020  1.090
 AGH  CAI  HAI2  single  0.970  0.020  1.090
 AGH  CAJ  CAK   single  1.530  0.020  1.530
 AGH  CAJ  HAJ1  single  0.970  0.020  1.090
 AGH  CAJ  HAJ2  single  0.970  0.020  1.090
 AGH  CAK  CAL   single  1.527  0.020  1.527
 AGH  CAK  HAK1  single  0.970  0.020  1.090
 AGH  CAK  HAK2  single  0.970  0.020  1.090
 AGH  CAL  CAM   single  1.525  0.020  1.525
 AGH  CAL  HAL1  single  0.970  0.020  1.090
 AGH  CAL  HAL2  single  0.970  0.020  1.090
 AGH  CAM  CAN   single  1.528  0.020  1.528
 AGH  CAM  HAM1  single  0.970  0.020  1.090
 AGH  CAM  HAM2  single  0.970  0.020  1.090
 AGH  CAN  CAO   single  1.525  0.020  1.525
 AGH  CAN  HAN1  single  0.970  0.020  1.090
 AGH  CAN  HAN2  single  0.970  0.020  1.090
 AGH  CAO  CAP   single  1.524  0.020  1.524
 AGH  CAO  HAO1  single  0.970  0.020  1.090
 AGH  CAO  HAO2  single  0.970  0.020  1.090
 AGH  CAP  CAQ   single  1.529  0.020  1.529
 AGH  CAP  HAP1  single  0.970  0.020  1.090
 AGH  CAP  HAP2  single  0.970  0.020  1.090
 AGH  CAQ  CAR   single  1.524  0.020  1.524
 AGH  CAQ  HAQ1  single  0.970  0.020  1.090
 AGH  CAQ  HAQ2  single  0.970  0.020  1.090
 AGH  CAR  CAS   single  1.522  0.020  1.522
 AGH  CAR  HAR1  single  0.970  0.020  1.090
 AGH  CAR  HAR2  single  0.970  0.020  1.090
 AGH  CAS  CAT   single  1.528  0.020  1.528
 AGH  CAS  HAS1  single  0.970  0.020  1.090
 AGH  CAS  HAS2  single  0.970  0.020  1.090
 AGH  CAT  CAU   single  1.528  0.020  1.528
 AGH  CAT  HAT1  single  0.970  0.020  1.090
 AGH  CAT  HAT2  single  0.970  0.020  1.090
 AGH  CAU  CAV   single  1.527  0.020  1.527
 AGH  CAU  HAU1  single  0.970  0.020  1.090
 AGH  CAU  HAU2  single  0.970  0.020  1.090
 AGH  CAV  CAW   single  1.529  0.020  1.529
 AGH  CAV  HAV1  single  0.970  0.020  1.090
 AGH  CAV  HAV2  single  0.970  0.020  1.090
 AGH  CAW  CAX   single  1.536  0.020  1.536
 AGH  CAW  HAW1  single  0.970  0.020  1.090
 AGH  CAW  HAW2  single  0.970  0.020  1.090
 AGH  CAX  CAY   single  1.526  0.020  1.526
 AGH  CAX  HAX1  single  0.970  0.020  1.090
 AGH  CAX  HAX2  single  0.970  0.020  1.090
 AGH  CAY  CAZ   single  1.522  0.020  1.522
 AGH  CAY  HAY1  single  0.970  0.020  1.090
 AGH  CAY  HAY2  single  0.970  0.020  1.090
 AGH  CAZ  HAZ1  single  0.970  0.020  1.090
 AGH  CAZ  HAZ2  single  0.970  0.020  1.090
 AGH  CAZ  HAZ3  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
 AGH  H12   C1   H11   107.47  3.000
 AGH  H12   C1   O1A   111.16  3.000
 AGH  H11   C1   O1A   110.76  3.000
 AGH  H12   C1   C2    107.73  3.000
 AGH  H11   C1   C2    110.90  3.000
 AGH  O1A   C1   C2    108.79  3.000
 AGH  H2    C2   N2    107.65  3.000
 AGH  H2    C2   C3    107.88  3.000
 AGH  N2    C2   C3    110.86  3.000
 AGH  H2    C2   C1    106.59  3.000
 AGH  N2    C2   C1    110.32  3.000
 AGH  C3    C2   C1    113.26  3.000
 AGH  H5    C3   O3    110.39  3.000
 AGH  H5    C3   C4    106.82  3.000
 AGH  O3    C3   C4    110.45  3.000
 AGH  H5    C3   C2    109.16  3.000
 AGH  O3    C3   C2    104.70  3.000
 AGH  C4    C3   C2    115.32  3.000
 AGH  H6    C4   O4    109.89  3.000
 AGH  H6    C4   C5    106.02  3.000
 AGH  O4    C4   C5    111.93  3.000
 AGH  H6    C4   C3    104.55  3.000
 AGH  O4    C4   C3    108.87  3.000
 AGH  C5    C4   C3    115.21  3.000
 AGH  H52   C5   H51   106.82  3.000
 AGH  H52   C5   C6    109.40  3.000
 AGH  H51   C5   C6    109.03  3.000
 AGH  H52   C5   C4    110.11  3.000
 AGH  H51   C5   C4    109.42  3.000
 AGH  C6    C5   C4    111.92  3.000
 AGH  H62   C6   H61   105.87  3.000
 AGH  H62   C6   C7    110.16  3.000
 AGH  H61   C6   C7    108.53  3.000
 AGH  H62   C6   C5    108.85  3.000
 AGH  H61   C6   C5    109.70  3.000
 AGH  C7    C6   C5    113.45  3.000
 AGH  HO3   O3   C3    108.55  3.000
 AGH  H183  C18  H182  107.46  3.000
 AGH  H183  C18  H181  107.60  3.000
 AGH  H182  C18  H181  107.59  3.000
 AGH  H183  C18  C17   111.15  3.000
 AGH  H182  C18  C17   111.17  3.000
 AGH  H181  C18  C17   111.67  3.000
 AGH  H172  C17  H171  106.01  3.000
 AGH  H172  C17  C16   109.30  3.000
 AGH  H171  C17  C16   109.32  3.000
 AGH  H172  C17  C18   109.59  3.000
 AGH  H171  C17  C18   109.60  3.000
 AGH  C16   C17  C18   112.79  3.000
 AGH  H162  C16  H161  105.93  3.000
 AGH  H162  C16  C15   109.26  3.000
 AGH  H161  C16  C15   109.33  3.000
 AGH  H162  C16  C17   109.25  3.000
 AGH  H161  C16  C17   109.24  3.000
 AGH  C15   C16  C17   113.55  3.000
 AGH  H152  C15  H151  105.99  3.000
 AGH  H152  C15  C14   109.38  3.000
 AGH  H151  C15  C14   109.41  3.000
 AGH  H152  C15  C16   109.43  3.000
 AGH  H151  C15  C16   109.36  3.000
 AGH  C14   C15  C16   113.03  3.000
 AGH  H142  C14  H141  106.01  3.000
 AGH  H142  C14  C13   110.10  3.000
 AGH  H141  C14  C13   109.10  3.000
 AGH  H142  C14  C15   108.91  3.000
 AGH  H141  C14  C15   109.27  3.000
 AGH  C13   C14  C15   113.20  3.000
 AGH  H132  C13  H131  105.90  3.000
 AGH  H132  C13  C12   108.73  3.000
 AGH  H131  C13  C12   109.44  3.000
 AGH  H132  C13  C14   108.72  3.000
 AGH  H131  C13  C14   109.44  3.000
 AGH  C12   C13  C14   114.28  3.000
 AGH  H122  C12  H121  105.86  3.000
 AGH  H122  C12  C11   109.30  3.000
 AGH  H121  C12  C11   109.48  3.000
 AGH  H122  C12  C13   109.09  3.000
 AGH  H121  C12  C13   108.61  3.000
 AGH  C11   C12  C13   114.17  3.000
 AGH  H112  C11  H111  105.91  3.000
 AGH  H112  C11  C10   109.34  3.000
 AGH  H111  C11  C10   108.30  3.000
 AGH  H112  C11  C12   109.00  3.000
 AGH  H111  C11  C12   109.70  3.000
 AGH  C10   C11  C12   114.26  3.000
 AGH  H102  C10  H101  105.94  3.000
 AGH  H102  C10  C9    109.12  3.000
 AGH  H101  C10  C9    108.84  3.000
 AGH  H102  C10  C11   108.71  3.000
 AGH  H101  C10  C11   109.38  3.000
 AGH  C9    C10  C11   114.50  3.000
 AGH  H92   C9   H91   106.08  3.000
 AGH  H92   C9   C8    109.74  3.000
 AGH  H91   C9   C8    109.41  3.000
 AGH  H92   C9   C10   109.19  3.000
 AGH  H91   C9   C10   109.65  3.000
 AGH  C8    C9   C10   112.57  3.000
 AGH  H82   C8   H81   105.72  3.000
 AGH  H82   C8   C7    109.09  3.000
 AGH  H81   C8   C7    108.94  3.000
 AGH  H82   C8   C9    109.03  3.000
 AGH  H81   C8   C9    109.00  3.000
 AGH  C7    C8   C9    114.67  3.000
 AGH  H72   C7   H71   105.98  3.000
 AGH  H72   C7   C8    108.54  3.000
 AGH  H71   C7   C8    109.89  3.000
 AGH  H72   C7   C6    108.88  3.000
 AGH  H71   C7   C6    109.46  3.000
 AGH  C8    C7   C6    113.78  3.000
 AGH  HO4   O4   C4    109.41  3.000
 AGH  C1A   O1A  C1    114.61  3.000
 AGH  H1A   C1A  C2A   109.94  3.000
 AGH  H1A   C1A  O6A   104.93  3.000
 AGH  C2A   C1A  O6A   110.16  3.000
 AGH  H1A   C1A  O1A   110.60  3.000
 AGH  C2A   C1A  O1A   108.68  3.000
 AGH  O6A   C1A  O1A   112.48  3.000
 AGH  C5M   O6A  C1A   114.77  3.000
 AGH  H5M   C5M  C4A   106.78  3.000
 AGH  H5M   C5M  C6A   107.63  3.000
 AGH  C4A   C5M  C6A   112.76  3.000
 AGH  H5M   C5M  O6A   110.44  3.000
 AGH  C4A   C5M  O6A   111.12  3.000
 AGH  C6A   C5M  O6A   108.06  3.000
 AGH  H6A2  C6A  H6A1  107.21  3.000
 AGH  H6A2  C6A  O5A   111.70  3.000
 AGH  H6A1  C6A  O5A   111.63  3.000
 AGH  H6A2  C6A  C5M   109.99  3.000
 AGH  H6A1  C6A  C5M   107.88  3.000
 AGH  O5A   C6A  C5M   108.38  3.000
 AGH  H5A   O5A  C6A   108.27  3.000
 AGH  H4A   C4A  C3A   108.39  3.000
 AGH  H4A   C4A  O4A   111.03  3.000
 AGH  C3A   C4A  O4A   111.85  3.000
 AGH  H4A   C4A  C5M   107.59  3.000
 AGH  C3A   C4A  C5M   108.74  3.000
 AGH  O4A   C4A  C5M   109.12  3.000
 AGH  H1    O4A  C4A   107.92  3.000
 AGH  H3A   C3A  C2A   108.89  3.000
 AGH  H3A   C3A  O3A   110.76  3.000
 AGH  C2A   C3A  O3A   111.79  3.000
 AGH  H3A   C3A  C4A   107.77  3.000
 AGH  C2A   C3A  C4A   109.90  3.000
 AGH  O3A   C3A  C4A   107.66  3.000
 AGH  H3    O3A  C3A   108.34  3.000
 AGH  H2A   C2A  O2A   111.01  3.000
 AGH  H2A   C2A  C3A   108.17  3.000
 AGH  O2A   C2A  C3A   107.98  3.000
 AGH  H2A   C2A  C1A   106.56  3.000
 AGH  O2A   C2A  C1A   112.66  3.000
 AGH  C3A   C2A  C1A   110.39  3.000
 AGH  H4    O2A  C2A   108.85  3.000
 AGH  HN2   N2   CAA   118.17  3.000
 AGH  HN2   N2   C2    118.12  3.000
 AGH  CAA   N2   C2    123.12  3.000
 AGH  CAB   CAA  OAA   121.35  3.000
 AGH  CAB   CAA  N2    115.94  3.000
 AGH  OAA   CAA  N2    122.70  3.000
 AGH  HAB2  CAB  HAB1  106.84  3.000
 AGH  HAB2  CAB  CAC   109.74  3.000
 AGH  HAB1  CAB  CAC   109.97  3.000
 AGH  HAB2  CAB  CAA   107.25  3.000
 AGH  HAB1  CAB  CAA   111.46  3.000
 AGH  CAC   CAB  CAA   111.43  3.000
 AGH  HAC2  CAC  HAC1  106.15  3.000
 AGH  HAC2  CAC  CAD   109.78  3.000
 AGH  HAC1  CAC  CAD   109.17  3.000
 AGH  HAC2  CAC  CAB   109.34  3.000
 AGH  HAC1  CAC  CAB   108.52  3.000
 AGH  CAD   CAC  CAB   113.60  3.000
 AGH  HAD2  CAD  HAD1  105.81  3.000
 AGH  HAD2  CAD  CAE   109.81  3.000
 AGH  HAD1  CAD  CAE   109.47  3.000
 AGH  HAD2  CAD  CAC   109.26  3.000
 AGH  HAD1  CAD  CAC   109.98  3.000
 AGH  CAE   CAD  CAC   112.31  3.000
 AGH  HAE2  CAE  HAE1  105.94  3.000
 AGH  HAE2  CAE  CAF   109.21  3.000
 AGH  HAE1  CAE  CAF   108.73  3.000
 AGH  HAE2  CAE  CAD   108.95  3.000
 AGH  HAE1  CAE  CAD   109.17  3.000
 AGH  CAF   CAE  CAD   114.49  3.000
 AGH  HAF2  CAF  HAF1  106.06  3.000
 AGH  HAF2  CAF  CAG   109.30  3.000
 AGH  HAF1  CAF  CAG   108.80  3.000
 AGH  HAF2  CAF  CAE   108.68  3.000
 AGH  HAF1  CAF  CAE   109.26  3.000
 AGH  CAG   CAF  CAE   114.41  3.000
 AGH  HAG2  CAG  HAG1  105.75  3.000
 AGH  HAG2  CAG  CAH   109.16  3.000
 AGH  HAG1  CAG  CAH   109.08  3.000
 AGH  HAG2  CAG  CAF   109.48  3.000
 AGH  HAG1  CAG  CAF   109.94  3.000
 AGH  CAH   CAG  CAF   113.16  3.000
 AGH  HAH2  CAH  HAH1  105.81  3.000
 AGH  HAH2  CAH  CAI   110.12  3.000
 AGH  HAH1  CAH  CAI   109.12  3.000
 AGH  HAH2  CAH  CAG   109.16  3.000
 AGH  HAH1  CAH  CAG   109.71  3.000
 AGH  CAI   CAH  CAG   112.69  3.000
 AGH  HAI2  CAI  HAI1  105.57  3.000
 AGH  HAI2  CAI  CAJ   109.56  3.000
 AGH  HAI1  CAI  CAJ   109.57  3.000
 AGH  HAI2  CAI  CAH   108.69  3.000
 AGH  HAI1  CAI  CAH   109.16  3.000
 AGH  CAJ   CAI  CAH   113.95  3.000
 AGH  HAJ2  CAJ  HAJ1  105.67  3.000
 AGH  HAJ2  CAJ  CAK   110.55  3.000
 AGH  HAJ1  CAJ  CAK   108.14  3.000
 AGH  HAJ2  CAJ  CAI   109.09  3.000
 AGH  HAJ1  CAJ  CAI   109.39  3.000
 AGH  CAK   CAJ  CAI   113.67  3.000
 AGH  HAK2  CAK  HAK1  105.96  3.000
 AGH  HAK2  CAK  CAL   109.76  3.000
 AGH  HAK1  CAK  CAL   108.03  3.000
 AGH  HAK2  CAK  CAJ   109.30  3.000
 AGH  HAK1  CAK  CAJ   108.26  3.000
 AGH  CAL   CAK  CAJ   115.12  3.000
 AGH  HAL2  CAL  HAL1  105.40  3.000
 AGH  HAL2  CAL  CAM   108.75  3.000
 AGH  HAL1  CAL  CAM   110.21  3.000
 AGH  HAL2  CAL  CAK   108.83  3.000
 AGH  HAL1  CAL  CAK   108.75  3.000
 AGH  CAM   CAL  CAK   114.49  3.000
 AGH  HAM2  CAM  HAM1  105.88  3.000
 AGH  HAM2  CAM  CAN   108.16  3.000
 AGH  HAM1  CAM  CAN   109.78  3.000
 AGH  HAM2  CAM  CAL   110.17  3.000
 AGH  HAM1  CAM  CAL   108.83  3.000
 AGH  CAN   CAM  CAL   113.73  3.000
 AGH  HAN2  CAN  HAN1  106.07  3.000
 AGH  HAN2  CAN  CAO   108.48  3.000
 AGH  HAN1  CAN  CAO   110.19  3.000
 AGH  HAN2  CAN  CAM   108.99  3.000
 AGH  HAN1  CAN  CAM   109.97  3.000
 AGH  CAO   CAN  CAM   112.89  3.000
 AGH  HAO2  CAO  HAO1  105.80  3.000
 AGH  HAO2  CAO  CAP   109.05  3.000
 AGH  HAO1  CAO  CAP   109.64  3.000
 AGH  HAO2  CAO  CAN   110.45  3.000
 AGH  HAO1  CAO  CAN   107.71  3.000
 AGH  CAP   CAO  CAN   113.87  3.000
 AGH  HAP2  CAP  HAP1  106.01  3.000
 AGH  HAP2  CAP  CAQ   108.73  3.000
 AGH  HAP1  CAP  CAQ   109.49  3.000
 AGH  HAP2  CAP  CAO   108.88  3.000
 AGH  HAP1  CAP  CAO   109.42  3.000
 AGH  CAQ   CAP  CAO   114.00  3.000
 AGH  HAQ2  CAQ  HAQ1  106.13  3.000
 AGH  HAQ2  CAQ  CAR   109.44  3.000
 AGH  HAQ1  CAQ  CAR   109.50  3.000
 AGH  HAQ2  CAQ  CAP   108.80  3.000
 AGH  HAQ1  CAQ  CAP   110.15  3.000
 AGH  CAR   CAQ  CAP   112.61  3.000
 AGH  HAR2  CAR  HAR1  105.82  3.000
 AGH  HAR2  CAR  CAS   108.96  3.000
 AGH  HAR1  CAR  CAS   108.64  3.000
 AGH  HAR2  CAR  CAQ   109.15  3.000
 AGH  HAR1  CAR  CAQ   108.89  3.000
 AGH  CAS   CAR  CAQ   114.98  3.000
 AGH  HAS2  CAS  HAS1  106.11  3.000
 AGH  HAS2  CAS  CAT   109.39  3.000
 AGH  HAS1  CAS  CAT   109.59  3.000
 AGH  HAS2  CAS  CAR   109.11  3.000
 AGH  HAS1  CAS  CAR   109.94  3.000
 AGH  CAT   CAS  CAR   112.50  3.000
 AGH  HAT2  CAT  HAT1  105.82  3.000
 AGH  HAT2  CAT  CAU   110.37  3.000
 AGH  HAT1  CAT  CAU   108.14  3.000
 AGH  HAT2  CAT  CAS   108.55  3.000
 AGH  HAT1  CAT  CAS   109.55  3.000
 AGH  CAU   CAT  CAS   114.08  3.000
 AGH  HAU2  CAU  HAU1  105.49  3.000
 AGH  HAU2  CAU  CAV   108.68  3.000
 AGH  HAU1  CAU  CAV   109.49  3.000
 AGH  HAU2  CAU  CAT   108.09  3.000
 AGH  HAU1  CAU  CAT   110.86  3.000
 AGH  CAV   CAU  CAT   113.85  3.000
 AGH  HAV2  CAV  HAV1  105.78  3.000
 AGH  HAV2  CAV  CAW   109.10  3.000
 AGH  HAV1  CAV  CAW   107.93  3.000
 AGH  HAV2  CAV  CAU   108.82  3.000
 AGH  HAV1  CAV  CAU   108.64  3.000
 AGH  CAW   CAV  CAU   116.07  3.000
 AGH  HAW2  CAW  HAW1  105.36  3.000
 AGH  HAW2  CAW  CAX   109.61  3.000
 AGH  HAW1  CAW  CAX   109.28  3.000
 AGH  HAW2  CAW  CAV   110.34  3.000
 AGH  HAW1  CAW  CAV   107.45  3.000
 AGH  CAX   CAW  CAV   114.38  3.000
 AGH  HAX2  CAX  HAX1  105.49  3.000
 AGH  HAX2  CAX  CAY   108.00  3.000
 AGH  HAX1  CAX  CAY   109.35  3.000
 AGH  HAX2  CAX  CAW   109.62  3.000
 AGH  HAX1  CAX  CAW   109.39  3.000
 AGH  CAY   CAX  CAW   114.58  3.000
 AGH  HAY2  CAY  HAY1  105.84  3.000
 AGH  HAY2  CAY  CAZ   109.12  3.000
 AGH  HAY1  CAY  CAZ   109.62  3.000
 AGH  HAY2  CAY  CAX   110.18  3.000
 AGH  HAY1  CAY  CAX   108.96  3.000
 AGH  CAZ   CAY  CAX   112.88  3.000
 AGH  HAZ3  CAZ  HAZ2  107.54  3.000
 AGH  HAZ3  CAZ  HAZ1  107.67  3.000
 AGH  HAZ2  CAZ  HAZ1  107.43  3.000
 AGH  HAZ3  CAZ  CAY   111.45  3.000
 AGH  HAZ2  CAZ  CAY   110.92  3.000
 AGH  HAZ1  CAZ  CAY   111.62  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 AGH  CONST_01  OAA   CAA  N2   C2      0.00   0.0  0
 AGH  CONST_02  CAB   CAA  N2   C2    180.00   0.0  0
 AGH  CONST_03  HN2   N2   CAA  OAA   180.00   0.0  0
 AGH  Var_01    H11   C1   O1A  C1A    73.95  30.0  1
 AGH  Var_02    C7    C6   C5   C4   -174.40  30.0  3
 AGH  Var_03    C8    C7   C6   C5    170.84  30.0  3
 AGH  Var_04    C9    C8   C7   C6     59.96  30.0  2
 AGH  Var_05    C15   C16  C17  C18   179.52  30.0  3
 AGH  Var_06    C14   C15  C16  C17   179.50  30.0  3
 AGH  Var_07    C13   C14  C15  C16   179.15  30.0  3
 AGH  Var_08    C12   C13  C14  C15   175.61  30.0  3
 AGH  Var_09    C11   C12  C13  C14    66.38  30.0  3
 AGH  Var_10    C10   C11  C12  C13  -176.14  30.0  3
 AGH  Var_11    C9    C10  C11  C12   -60.56  30.0  3
 AGH  Var_12    C8    C9   C10  C11  -173.21  30.0  3
 AGH  Var_13    C7    C8   C9   C10  -176.74  30.0  3
 AGH  Var_14    CAC   CAB  CAA  N2   -124.53  30.0  3
 AGH  Var_15    CAD   CAC  CAB  CAA    66.40  30.0  3
 AGH  Var_16    CAE   CAD  CAC  CAB  -177.94  30.0  3
 AGH  Var_17    CAF   CAE  CAD  CAC  -170.89  30.0  3
 AGH  Var_18    CAG   CAF  CAE  CAD   -55.68  30.0  3
 AGH  Var_19    CAH   CAG  CAF  CAE  -168.45  30.0  3
 AGH  Var_20    CAI   CAH  CAG  CAF  -166.81  30.0  3
 AGH  Var_21    CAJ   CAI  CAH  CAG  -169.75  30.0  3
 AGH  Var_22    CAK   CAJ  CAI  CAH  -163.15  30.0  3
 AGH  Var_23    CAL   CAK  CAJ  CAI   -48.52  30.0  3
 AGH  Var_24    CAM   CAL  CAK  CAJ   -62.48  30.0  3
 AGH  Var_25    CAN   CAM  CAL  CAK   168.98  30.0  3
 AGH  Var_26    CAO   CAN  CAM  CAL   -71.25  30.0  3
 AGH  Var_27    CAP   CAO  CAN  CAM  -173.00  30.0  3
 AGH  Var_28    CAQ   CAP  CAO  CAN   176.89  30.0  3
 AGH  Var_29    CAR   CAQ  CAP  CAO   -57.66  30.0  3
 AGH  Var_30    CAS   CAR  CAQ  CAP  -171.36  30.0  3
 AGH  Var_31    CAT   CAS  CAR  CAQ   178.75  30.0  3
 AGH  Var_32    CAU   CAT  CAS  CAR    71.28  30.0  3
 AGH  Var_33    CAV   CAU  CAT  CAS  -173.72  30.0  3
 AGH  Var_34    CAW   CAV  CAU  CAT    72.69  30.0  3
 AGH  Var_35    CAX   CAW  CAV  CAU    62.50  30.0  3
 AGH  Var_36    CAY   CAX  CAW  CAV   -98.73  30.0  3
 AGH  Var_37    CAZ   CAY  CAX  CAW   176.03  30.0  3
 AGH  Var_38    H181  C18  C17  C16   179.83  30.0  3
 AGH  Var_39    HAZ1  CAZ  CAY  CAX   178.95  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
 AGH  chir_01  C2   C1   C3   N2   negativ
 AGH  chir_02  C3   O3   C2   C4   negativ
 AGH  chir_03  C4   O4   C3   C5   negativ
 AGH  chir_04  C1A  O1A  O6A  C2A  negativ
 AGH  chir_05  C5M  O6A  C6A  C4A  positiv
 AGH  chir_06  C4A  O4A  C5M  C3A  negativ
 AGH  chir_07  C3A  O3A  C2A  C4A  positiv
 AGH  chir_08  C2A  O2A  C1A  C3A  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 AGH  plan-1  C2   0.020
 AGH  plan-1  N2   0.020
 AGH  plan-1  CAA  0.020
 AGH  plan-1  OAA  0.020
 AGH  plan-1  CAB  0.020
 AGH  plan-1  HN2  0.020

