# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 21:58:54 2020
#   Inital geometry file: a 283 line input string
#   Ligand name: (2S)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/CCCCCCCC
#
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
 1O2  1O2  '(2S)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate'  ligand  133  53  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1O2
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
 1O2  C1    C  CH1   0   0.252    0.2859   2.7363   3.1582
 1O2  O1    O  O2    0  -0.476    0.2848   3.4045   1.9428
 1O2  C2    C  CH1   0  -0.017    1.4251   1.7127   3.1305
 1O2  O2    O  OH1   0  -0.666    2.6667   2.2886   2.8053
 1O2  C3    C  CH1   0  -0.013    1.1244   0.6304   2.1009
 1O2  O3    O  OH1   0  -0.677    2.0919  -0.3939   2.1249
 1O2  C4    C  CH1   0   0.006   -0.2337  -0.0035   2.3949
 1O2  O4    O  OH1   0  -0.675   -0.2231  -0.7111   3.6112
 1O2  C5    C  CH1   0  -0.020   -1.2836   1.0965   2.4610
 1O2  O5    O  O2    0  -0.501   -0.9306   2.0899   3.4123
 1O2  C6    C  CH2   0  -0.163   -2.6569   0.5765   2.8248
 1O2  O6    O  OH1   0  -0.658   -3.5787   1.6348   2.6986
 1O2  CAL   C  CH2   0  -0.174   -0.4907   4.5763   1.8850
 1O2  CAM   C  CH1   0  -0.059   -0.8936   4.8780   0.4525
 1O2  OAN   O  O2    0  -0.470   -1.7288   3.8426  -0.0735
 1O2  CAO   C  C     0   0.623   -3.0431   3.8932   0.1521
 1O2  OAP   O  O     0  -0.451   -3.5769   4.7842   0.7625
 1O2  CAQ   C  CH2   0  -0.583   -3.7469   2.7155  -0.4618
 1O2  CAR   C  CH2   0  -0.418   -5.2440   2.7035  -0.2038
 1O2  CAS   C  CH2   0  -0.417   -5.9006   1.4144  -0.6800
 1O2  CAT   C  CH2   0  -0.412   -7.4023   1.4009  -0.4239
 1O2  CAU   C  CH2   0  -0.412   -8.0839   0.1028  -0.8367
 1O2  CAV   C  CH2   0  -0.412   -9.5837   0.1137  -0.5664
 1O2  CAW   C  CH2   0  -0.412  -10.2844  -1.1858  -0.9411
 1O2  CAX   C  CH2   0  -0.412  -11.7819  -1.1536  -0.6605
 1O2  CAY   C  CH2   0  -0.412  -12.4972  -2.4524  -1.0091
 1O2  CAZ   C  CH2   0  -0.412  -13.9929  -2.4047  -0.7220
 1O2  CBA   C  CH2   0  -0.412  -14.7180  -3.7020  -1.0558
 1O2  CBB   C  CH2   0  -0.411  -16.2125  -3.6449  -0.7649
 1O2  CBC   C  CH2   0  -0.407  -16.9431  -4.9403  -1.0935
 1O2  CBD   C  CH2   0  -0.418  -18.4373  -4.8806  -0.8001
 1O2  CBE   C  CH3   0  -0.663  -19.1588  -6.1790  -1.1335
 1O2  CBF   C  CH2   0  -0.194    0.2562   5.0689  -0.5131
 1O2  OBG   O  O2    0  -0.440    0.9508   3.8379  -0.6728
 1O2  CBH   C  C     0   0.604    2.1913   3.8604  -1.1396
 1O2  OBI   O  O     0  -0.458    2.7262   4.8575  -1.5590
 1O2  CBJ   C  CH2   0  -0.587    2.8367   2.5063  -1.0380
 1O2  CBK   C  CH2   0  -0.414    4.0508   2.3295  -1.9352
 1O2  CBL   C  CH2   0  -0.415    4.7075   0.9691  -1.7381
 1O2  CBM   C  CH2   0  -0.413    5.8988   0.7513  -2.6620
 1O2  CBN   C  CH2   0  -0.414    6.5935  -0.5867  -2.4450
 1O2  CBO   C  CH2   0  -0.411    7.7799  -0.7965  -3.3774
 1O2  CBP   C  CH2   0  -0.489    8.5011  -2.1249  -3.1404
 1O2  CBQ   C  C1    0  -0.222    9.6455  -2.3146  -4.0872
 1O2  CBR   C  C1    0  -0.206   10.9462  -2.2240  -3.8120
 1O2  CBS   C  CH2   0  -0.488   11.5828  -1.9567  -2.4837
 1O2  CBT   C  CH2   0  -0.414   12.5965  -3.0330  -2.0951
 1O2  CBU   C  CH2   0  -0.413   13.2690  -2.7532  -0.7572
 1O2  CBV   C  CH2   0  -0.412   14.3104  -3.7974  -0.3761
 1O2  CBW   C  CH2   0  -0.411   14.9652  -3.5265   0.9728
 1O2  CBX   C  CH2   0  -0.406   16.0181  -4.5603   1.3506
 1O2  CBZ   C  CH2   0  -0.418   16.6697  -4.2924   2.7018
 1O2  CCA   C  CH3   0  -0.663   17.7195  -5.3321   3.0681
 1O2  H1    H  HCH1  0   0.231    0.4206   3.4337   3.9967
 1O2  H2    H  HCH1  0   0.231    1.4596   1.2474   4.1237
 1O2  HO2   H  HOH1  0   0.459    3.0560   2.6614   3.6017
 1O2  H3    H  HCH1  0   0.232    1.0736   1.0933   1.1048
 1O2  HO3   H  HOH1  0   0.451    2.9632   0.0156   2.1639
 1O2  H4    H  HCH1  0   0.230   -0.4936  -0.6668   1.5555
 1O2  HO4   H  HOH1  0   0.450    0.5605  -1.2718   3.6174
 1O2  H5    H  HCH1  0   0.237   -1.3463   1.5361   1.4576
 1O2  H6    H  HCH2  0   0.203   -2.8937  -0.2514   2.1442
 1O2  H6A   H  HCH2  0   0.207   -2.6510   0.1673   3.8419
 1O2  HO6   H  HOH1  0   0.454   -4.4602   1.2801   2.8423
 1O2  HAL   H  HCH2  0   0.237   -1.3964   4.4993   2.4950
 1O2  HALA  H  HCH2  0   0.229    0.0757   5.4362   2.2659
 1O2  HAM   H  HCH1  0   0.273   -1.4331   5.8300   0.4714
 1O2  HAQ   H  HCH2  0   0.271   -3.5369   2.7100  -1.5361
 1O2  HAQA  H  HCH2  0   0.271   -3.2872   1.8057  -0.0656
 1O2  HAR   H  HCH2  0   0.222   -5.4308   2.8244   0.8656
 1O2  HARA  H  HCH2  0   0.222   -5.7149   3.5577  -0.6978
 1O2  HAS   H  HCH2  0   0.212   -5.7093   1.2694  -1.7488
 1O2  HASA  H  HCH2  0   0.210   -5.4355   0.5637  -0.1693
 1O2  HAT   H  HCH2  0   0.207   -7.5849   1.5805   0.6416
 1O2  HATA  H  HCH2  0   0.209   -7.8672   2.2394  -0.9541
 1O2  HAU   H  HCH2  0   0.207   -7.9067  -0.0834  -1.9017
 1O2  HAUA  H  HCH2  0   0.207   -7.6233  -0.7352  -0.3018
 1O2  HAV   H  HCH2  0   0.206   -9.7549   0.3228   0.4956
 1O2  HAVA  H  HCH2  0   0.207  -10.0436   0.9442  -1.1137
 1O2  HAW   H  HCH2  0   0.206  -10.1181  -1.3997  -2.0027
 1O2  HAWA  H  HCH2  0   0.206   -9.8287  -2.0164  -0.3905
 1O2  HAX   H  HCH2  0   0.206  -11.9441  -0.9241   0.3987
 1O2  HAXA  H  HCH2  0   0.206  -12.2370  -0.3280  -1.2193
 1O2  HAY   H  HCH2  0   0.206  -12.3385  -2.6849  -2.0680
 1O2  HAYA  H  HCH2  0   0.206  -12.0453  -3.2782  -0.4480
 1O2  HAZ   H  HCH2  0   0.206  -14.1490  -2.1636   0.3356
 1O2  HAZA  H  HCH2  0   0.206  -14.4441  -1.5814  -1.2872
 1O2  HBA   H  HCH2  0   0.206  -14.5642  -3.9444  -2.1133
 1O2  HBAA  H  HCH2  0   0.206  -14.2687  -4.5256  -0.4897
 1O2  HBB   H  HCH2  0   0.206  -16.3651  -3.3995   0.2922
 1O2  HBBA  H  HCH2  0   0.206  -16.6610  -2.8215  -1.3322
 1O2  HBC   H  HCH2  0   0.205  -16.7927  -5.1857  -2.1509
 1O2  HBCA  H  HCH2  0   0.205  -16.4951  -5.7646  -0.5271
 1O2  HBD   H  HCH2  0   0.210  -18.5875  -4.6371   0.2562
 1O2  HBDA  H  HCH2  0   0.210  -18.8831  -4.0564  -1.3658
 1O2  HBE   H  HCH3  0   0.215  -19.0610  -6.4232  -2.1932
 1O2  HBEA  H  HCH3  0   0.215  -18.7467  -7.0154  -0.5655
 1O2  HBEB  H  HCH3  0   0.226  -20.2237  -6.1179  -0.9062
 1O2  HBF   H  HCH2  0   0.258   -0.1229   5.4096  -1.4801
 1O2  HBFA  H  HCH2  0   0.247    0.9126   5.8476  -0.1191
 1O2  HBJ   H  HCH2  0   0.274    3.1166   2.3760   0.0146
 1O2  HBJA  H  HCH2  0   0.262    2.0892   1.7347  -1.2386
 1O2  HBK   H  HCH2  0   0.224    3.7540   2.4426  -2.9821
 1O2  HBKA  H  HCH2  0   0.225    4.7821   3.1165  -1.7350
 1O2  HBL   H  HCH2  0   0.211    5.0299   0.8699  -0.6956
 1O2  HBLA  H  HCH2  0   0.213    3.9703   0.1758  -1.9030
 1O2  HBM   H  HCH2  0   0.210    5.5664   0.8239  -3.7034
 1O2  HBMA  H  HCH2  0   0.209    6.6219   1.5617  -2.5183
 1O2  HBN   H  HCH2  0   0.209    6.9329  -0.6541  -1.4054
 1O2  HBNA  H  HCH2  0   0.210    5.8732  -1.4007  -2.5821
 1O2  HBO   H  HCH2  0   0.213    7.4406  -0.7451  -4.4176
 1O2  HBOA  H  HCH2  0   0.215    8.4941   0.0229  -3.2494
 1O2  HBP   H  HCH2  0   0.228    8.8363  -2.1698  -2.1021
 1O2  HBPA  H  HCH2  0   0.227    7.7855  -2.9438  -3.2689
 1O2  HBQ   H  H     0   0.227    9.3633  -2.5097  -5.1188
 1O2  HBR   H  H     0   0.226   11.6442  -2.3602  -4.6348
 1O2  HBS   H  HCH2  0   0.228   12.1015  -0.9916  -2.5247
 1O2  HBSA  H  HCH2  0   0.229   10.8301  -1.8630  -1.6971
 1O2  HBT   H  HCH2  0   0.215   12.0971  -4.0065  -2.0572
 1O2  HBTA  H  HCH2  0   0.212   13.3590  -3.1114  -2.8777
 1O2  HBU   H  HCH2  0   0.208   13.7411  -1.7647  -0.7883
 1O2  HBUA  H  HCH2  0   0.209   12.5051  -2.6984   0.0263
 1O2  HBV   H  HCH2  0   0.207   13.8439  -4.7888  -0.3598
 1O2  HBVA  H  HCH2  0   0.207   15.0826  -3.8394  -1.1523
 1O2  HBW   H  HCH2  0   0.206   15.4223  -2.5306   0.9601
 1O2  HBWA  H  HCH2  0   0.206   14.1930  -3.4941   1.7495
 1O2  HBX   H  HCH2  0   0.205   15.5626  -5.5571   1.3602
 1O2  HBXA  H  HCH2  0   0.206   16.7928  -4.5906   0.5761
 1O2  HBZ   H  HCH2  0   0.209   17.1250  -3.2970   2.6918
 1O2  HBZA  H  HCH2  0   0.210   15.8974  -4.2636   3.4766
 1O2  HCA   H  HCH3  0   0.226   18.1748  -5.1211   4.0365
 1O2  HCAA  H  HCH3  0   0.215   17.2817  -6.3310   3.1199
 1O2  HCAB  H  HCH3  0   0.215   18.5201  -5.3642   2.3266

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
 1O2  O1   C1    single  1.387  0.020  1.387
 1O2  C2   C1    single  1.532  0.020  1.532
 1O2  C1   O5    single  1.401  0.020  1.401
 1O2  C1   H1    single  0.970  0.020  1.090
 1O2  O1   CAL   single  1.406  0.020  1.406
 1O2  O2   C2    single  1.407  0.020  1.407
 1O2  C2   C3    single  1.524  0.020  1.524
 1O2  C2   H2    single  0.970  0.020  1.090
 1O2  O2   HO2   single  0.850  0.020  0.980
 1O2  O3   C3    single  1.409  0.020  1.409
 1O2  C3   C4    single  1.527  0.020  1.527
 1O2  C3   H3    single  0.970  0.020  1.090
 1O2  O3   HO3   single  0.850  0.020  0.980
 1O2  C4   C5    single  1.522  0.020  1.522
 1O2  C4   O4    single  1.407  0.020  1.407
 1O2  C4   H4    single  0.970  0.020  1.090
 1O2  O4   HO4   single  0.850  0.020  0.980
 1O2  O5   C5    single  1.420  0.020  1.420
 1O2  C5   C6    single  1.513  0.020  1.513
 1O2  C5   H5    single  0.970  0.020  1.090
 1O2  C6   O6    single  1.409  0.020  1.409
 1O2  C6   H6    single  0.970  0.020  1.090
 1O2  C6   H6A   single  0.970  0.020  1.090
 1O2  O6   HO6   single  0.850  0.020  0.980
 1O2  CAM  CAL   single  1.518  0.020  1.518
 1O2  CAL  HAL   single  0.970  0.020  1.090
 1O2  CAL  HALA  single  0.970  0.020  1.090
 1O2  OAN  CAM   single  1.430  0.020  1.430
 1O2  CAM  CBF   single  1.514  0.020  1.514
 1O2  CAM  HAM   single  0.970  0.020  1.090
 1O2  CAO  OAN   single  1.334  0.020  1.334
 1O2  CAQ  CAO   single  1.503  0.020  1.503
 1O2  CAO  OAP   double  1.205  0.020  1.205
 1O2  CAR  CAQ   single  1.519  0.020  1.519
 1O2  CAQ  HAQ   single  0.970  0.020  1.090
 1O2  CAQ  HAQA  single  0.970  0.020  1.090
 1O2  CAS  CAR   single  1.523  0.020  1.523
 1O2  CAR  HAR   single  0.970  0.020  1.090
 1O2  CAR  HARA  single  0.970  0.020  1.090
 1O2  CAT  CAS   single  1.523  0.020  1.523
 1O2  CAS  HAS   single  0.970  0.020  1.090
 1O2  CAS  HASA  single  0.970  0.020  1.090
 1O2  CAU  CAT   single  1.523  0.020  1.523
 1O2  CAT  HAT   single  0.970  0.020  1.090
 1O2  CAT  HATA  single  0.970  0.020  1.090
 1O2  CAV  CAU   single  1.524  0.020  1.524
 1O2  CAU  HAU   single  0.970  0.020  1.090
 1O2  CAU  HAUA  single  0.970  0.020  1.090
 1O2  CAW  CAV   single  1.523  0.020  1.523
 1O2  CAV  HAV   single  0.970  0.020  1.090
 1O2  CAV  HAVA  single  0.970  0.020  1.090
 1O2  CAX  CAW   single  1.524  0.020  1.524
 1O2  CAW  HAW   single  0.970  0.020  1.090
 1O2  CAW  HAWA  single  0.970  0.020  1.090
 1O2  CAY  CAX   single  1.523  0.020  1.523
 1O2  CAX  HAX   single  0.970  0.020  1.090
 1O2  CAX  HAXA  single  0.970  0.020  1.090
 1O2  CAZ  CAY   single  1.524  0.020  1.524
 1O2  CAY  HAY   single  0.970  0.020  1.090
 1O2  CAY  HAYA  single  0.970  0.020  1.090
 1O2  CBA  CAZ   single  1.523  0.020  1.523
 1O2  CAZ  HAZ   single  0.970  0.020  1.090
 1O2  CAZ  HAZA  single  0.970  0.020  1.090
 1O2  CBB  CBA   single  1.524  0.020  1.524
 1O2  CBA  HBA   single  0.970  0.020  1.090
 1O2  CBA  HBAA  single  0.970  0.020  1.090
 1O2  CBB  CBC   single  1.523  0.020  1.523
 1O2  CBB  HBB   single  0.970  0.020  1.090
 1O2  CBB  HBBA  single  0.970  0.020  1.090
 1O2  CBD  CBC   single  1.524  0.020  1.524
 1O2  CBC  HBC   single  0.970  0.020  1.090
 1O2  CBC  HBCA  single  0.970  0.020  1.090
 1O2  CBE  CBD   single  1.522  0.020  1.522
 1O2  CBD  HBD   single  0.970  0.020  1.090
 1O2  CBD  HBDA  single  0.970  0.020  1.090
 1O2  CBE  HBE   single  0.970  0.020  1.090
 1O2  CBE  HBEA  single  0.970  0.020  1.090
 1O2  CBE  HBEB  single  0.970  0.020  1.090
 1O2  OBG  CBF   single  1.422  0.020  1.422
 1O2  CBF  HBF   single  0.970  0.020  1.090
 1O2  CBF  HBFA  single  0.970  0.020  1.090
 1O2  OBG  CBH   single  1.326  0.020  1.326
 1O2  CBJ  CBH   single  1.503  0.020  1.503
 1O2  CBH  OBI   double  1.207  0.020  1.207
 1O2  CBK  CBJ   single  1.520  0.020  1.520
 1O2  CBJ  HBJ   single  0.970  0.020  1.090
 1O2  CBJ  HBJA  single  0.970  0.020  1.090
 1O2  CBL  CBK   single  1.523  0.020  1.523
 1O2  CBK  HBK   single  0.970  0.020  1.090
 1O2  CBK  HBKA  single  0.970  0.020  1.090
 1O2  CBM  CBL   single  1.523  0.020  1.523
 1O2  CBL  HBL   single  0.970  0.020  1.090
 1O2  CBL  HBLA  single  0.970  0.020  1.090
 1O2  CBN  CBM   single  1.523  0.020  1.523
 1O2  CBM  HBM   single  0.970  0.020  1.090
 1O2  CBM  HBMA  single  0.970  0.020  1.090
 1O2  CBO  CBN   single  1.523  0.020  1.523
 1O2  CBN  HBN   single  0.970  0.020  1.090
 1O2  CBN  HBNA  single  0.970  0.020  1.090
 1O2  CBP  CBO   single  1.530  0.020  1.530
 1O2  CBO  HBO   single  0.970  0.020  1.090
 1O2  CBO  HBOA  single  0.970  0.020  1.090
 1O2  CBQ  CBP   single  1.497  0.020  1.497
 1O2  CBP  HBP   single  0.970  0.020  1.090
 1O2  CBP  HBPA  single  0.970  0.020  1.090
 1O2  CBR  CBQ   double  1.333  0.020  1.333
 1O2  CBQ  HBQ   single  0.930  0.020  1.080
 1O2  CBR  CBS   single  1.497  0.020  1.497
 1O2  CBR  HBR   single  0.930  0.020  1.080
 1O2  CBT  CBS   single  1.529  0.020  1.529
 1O2  CBS  HBS   single  0.970  0.020  1.090
 1O2  CBS  HBSA  single  0.970  0.020  1.090
 1O2  CBT  CBU   single  1.523  0.020  1.523
 1O2  CBT  HBT   single  0.970  0.020  1.090
 1O2  CBT  HBTA  single  0.970  0.020  1.090
 1O2  CBU  CBV   single  1.523  0.020  1.523
 1O2  CBU  HBU   single  0.970  0.020  1.090
 1O2  CBU  HBUA  single  0.970  0.020  1.090
 1O2  CBV  CBW   single  1.524  0.020  1.524
 1O2  CBV  HBV   single  0.970  0.020  1.090
 1O2  CBV  HBVA  single  0.970  0.020  1.090
 1O2  CBW  CBX   single  1.523  0.020  1.523
 1O2  CBW  HBW   single  0.970  0.020  1.090
 1O2  CBW  HBWA  single  0.970  0.020  1.090
 1O2  CBX  CBZ   single  1.524  0.020  1.524
 1O2  CBX  HBX   single  0.970  0.020  1.090
 1O2  CBX  HBXA  single  0.970  0.020  1.090
 1O2  CBZ  CCA   single  1.522  0.020  1.522
 1O2  CBZ  HBZ   single  0.970  0.020  1.090
 1O2  CBZ  HBZA  single  0.970  0.020  1.090
 1O2  CCA  HCA   single  0.970  0.020  1.090
 1O2  CCA  HCAA  single  0.970  0.020  1.090
 1O2  CCA  HCAB  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
 1O2  H1    C1   O5    105.12  3.000
 1O2  H1    C1   C2    110.29  3.000
 1O2  O5    C1   C2    109.93  3.000
 1O2  H1    C1   O1    111.29  3.000
 1O2  O5    C1   O1    112.37  3.000
 1O2  C2    C1   O1    107.86  3.000
 1O2  CAL   O1   C1    115.97  3.000
 1O2  H2    C2   C3    108.45  3.000
 1O2  H2    C2   O2    110.80  3.000
 1O2  C3    C2   O2    107.98  3.000
 1O2  H2    C2   C1    106.88  3.000
 1O2  C3    C2   C1    109.88  3.000
 1O2  O2    C2   C1    112.77  3.000
 1O2  HO2   O2   C2    108.94  3.000
 1O2  H3    C3   C4    107.94  3.000
 1O2  H3    C3   O3    110.68  3.000
 1O2  C4    C3   O3    107.79  3.000
 1O2  H3    C3   C2    108.79  3.000
 1O2  C4    C3   C2    109.89  3.000
 1O2  O3    C3   C2    111.67  3.000
 1O2  HO3   O3   C3    108.22  3.000
 1O2  H4    C4   C5    107.81  3.000
 1O2  H4    C4   O4    110.97  3.000
 1O2  C5    C4   O4    109.33  3.000
 1O2  H4    C4   C3    108.25  3.000
 1O2  O4    C4   C3    111.62  3.000
 1O2  C5    C4   C3    108.77  3.000
 1O2  HO4   O4   C4    107.72  3.000
 1O2  H5    C5   C6    107.80  3.000
 1O2  H5    C5   O5    110.28  3.000
 1O2  C6    C5   O5    107.76  3.000
 1O2  H5    C5   C4    106.81  3.000
 1O2  C6    C5   C4    112.84  3.000
 1O2  O5    C5   C4    111.30  3.000
 1O2  C5    O5   C1    114.65  3.000
 1O2  H6A   C6   H6    107.15  3.000
 1O2  H6A   C6   O6    111.52  3.000
 1O2  H6    C6   O6    111.71  3.000
 1O2  H6A   C6   C5    110.26  3.000
 1O2  H6    C6   C5    107.82  3.000
 1O2  O6    C6   C5    108.31  3.000
 1O2  HO6   O6   C6    108.03  3.000
 1O2  HALA  CAL  HAL   106.77  3.000
 1O2  HALA  CAL  CAM   107.97  3.000
 1O2  HAL   CAL  CAM   108.68  3.000
 1O2  HALA  CAL  O1    110.73  3.000
 1O2  HAL   CAL  O1    112.01  3.000
 1O2  CAM   CAL  O1    110.53  3.000
 1O2  HAM   CAM  CBF   106.01  3.000
 1O2  HAM   CAM  OAN   110.37  3.000
 1O2  CBF   CAM  OAN   107.47  3.000
 1O2  HAM   CAM  CAL   106.70  3.000
 1O2  CBF   CAM  CAL   115.18  3.000
 1O2  OAN   CAM  CAL   110.98  3.000
 1O2  CAO   OAN  CAM   119.04  3.000
 1O2  CAQ   CAO  OAP   125.38  3.000
 1O2  OAP   CAO  OAN   123.37  3.000
 1O2  CAQ   CAO  OAN   111.25  3.000
 1O2  HAQA  CAQ  HAQ   105.72  3.000
 1O2  HAQA  CAQ  CAR   110.25  3.000
 1O2  HAQ   CAQ  CAR   110.83  3.000
 1O2  HAQA  CAQ  CAO   107.88  3.000
 1O2  HAQ   CAQ  CAO   108.36  3.000
 1O2  CAR   CAQ  CAO   113.47  3.000
 1O2  HARA  CAR  HAR   106.39  3.000
 1O2  HARA  CAR  CAS   109.54  3.000
 1O2  HAR   CAR  CAS   109.03  3.000
 1O2  HARA  CAR  CAQ   109.97  3.000
 1O2  HAR   CAR  CAQ   109.51  3.000
 1O2  CAS   CAR  CAQ   112.23  3.000
 1O2  HASA  CAS  HAS   106.14  3.000
 1O2  HASA  CAS  CAT   109.46  3.000
 1O2  HAS   CAS  CAT   109.57  3.000
 1O2  HASA  CAS  CAR   109.17  3.000
 1O2  HAS   CAS  CAR   109.99  3.000
 1O2  CAT   CAS  CAR   112.32  3.000
 1O2  HATA  CAT  HAT   105.93  3.000
 1O2  HATA  CAT  CAU   109.34  3.000
 1O2  HAT   CAT  CAU   109.19  3.000
 1O2  HATA  CAT  CAS   109.28  3.000
 1O2  HAT   CAT  CAS   109.04  3.000
 1O2  CAU   CAT  CAS   113.77  3.000
 1O2  HAUA  CAU  HAU   106.05  3.000
 1O2  HAUA  CAU  CAV   109.43  3.000
 1O2  HAU   CAU  CAV   109.44  3.000
 1O2  HAUA  CAU  CAT   109.35  3.000
 1O2  HAU   CAU  CAT   109.63  3.000
 1O2  CAV   CAU  CAT   112.72  3.000
 1O2  HAVA  CAV  HAV   105.89  3.000
 1O2  HAVA  CAV  CAW   109.31  3.000
 1O2  HAV   CAV  CAW   109.23  3.000
 1O2  HAVA  CAV  CAU   109.26  3.000
 1O2  HAV   CAV  CAU   109.09  3.000
 1O2  CAW   CAV  CAU   113.77  3.000
 1O2  HAWA  CAW  HAW   106.01  3.000
 1O2  HAWA  CAW  CAX   109.40  3.000
 1O2  HAW   CAW  CAX   109.37  3.000
 1O2  HAWA  CAW  CAV   109.37  3.000
 1O2  HAW   CAW  CAV   109.58  3.000
 1O2  CAX   CAW  CAV   112.88  3.000
 1O2  HAXA  CAX  HAX   105.88  3.000
 1O2  HAXA  CAX  CAY   109.31  3.000
 1O2  HAX   CAX  CAY   109.28  3.000
 1O2  HAXA  CAX  CAW   109.28  3.000
 1O2  HAX   CAX  CAW   109.13  3.000
 1O2  CAY   CAX  CAW   113.66  3.000
 1O2  HAYA  CAY  HAY   105.97  3.000
 1O2  HAYA  CAY  CAZ   109.39  3.000
 1O2  HAY   CAY  CAZ   109.32  3.000
 1O2  HAYA  CAY  CAX   109.37  3.000
 1O2  HAY   CAY  CAX   109.52  3.000
 1O2  CAZ   CAY  CAX   113.02  3.000
 1O2  HAZA  CAZ  HAZ   105.89  3.000
 1O2  HAZA  CAZ  CBA   109.32  3.000
 1O2  HAZ   CAZ  CBA   109.34  3.000
 1O2  HAZA  CAZ  CAY   109.30  3.000
 1O2  HAZ   CAZ  CAY   109.18  3.000
 1O2  CBA   CAZ  CAY   113.53  3.000
 1O2  HBAA  CBA  HBA   105.95  3.000
 1O2  HBAA  CBA  CBB   109.37  3.000
 1O2  HBA   CBA  CBB   109.29  3.000
 1O2  HBAA  CBA  CAZ   109.37  3.000
 1O2  HBA   CBA  CAZ   109.46  3.000
 1O2  CBB   CBA  CAZ   113.15  3.000
 1O2  HBBA  CBB  HBB   105.91  3.000
 1O2  HBBA  CBB  CBC   109.33  3.000
 1O2  HBB   CBB  CBC   109.37  3.000
 1O2  HBBA  CBB  CBA   109.31  3.000
 1O2  HBB   CBB  CBA   109.22  3.000
 1O2  CBC   CBB  CBA   113.42  3.000
 1O2  HBCA  CBC  HBC   105.91  3.000
 1O2  HBCA  CBC  CBD   109.32  3.000
 1O2  HBC   CBC  CBD   109.21  3.000
 1O2  HBCA  CBC  CBB   109.40  3.000
 1O2  HBC   CBC  CBB   109.44  3.000
 1O2  CBD   CBC  CBB   113.30  3.000
 1O2  HBDA  CBD  HBD   105.99  3.000
 1O2  HBDA  CBD  CBE   109.64  3.000
 1O2  HBD   CBD  CBE   109.64  3.000
 1O2  HBDA  CBD  CBC   109.23  3.000
 1O2  HBD   CBD  CBC   109.21  3.000
 1O2  CBE   CBD  CBC   112.90  3.000
 1O2  HBEB  CBE  HBEA  107.64  3.000
 1O2  HBEB  CBE  HBE   107.59  3.000
 1O2  HBEA  CBE  HBE   107.45  3.000
 1O2  HBEB  CBE  CBD   111.67  3.000
 1O2  HBEA  CBE  CBD   111.13  3.000
 1O2  HBE   CBE  CBD   111.16  3.000
 1O2  HBFA  CBF  HBF   107.78  3.000
 1O2  HBFA  CBF  OBG   111.35  3.000
 1O2  HBF   CBF  OBG   109.86  3.000
 1O2  HBFA  CBF  CAM   108.45  3.000
 1O2  HBF   CBF  CAM   109.90  3.000
 1O2  OBG   CBF  CAM   109.48  3.000
 1O2  CBH   OBG  CBF   118.80  3.000
 1O2  CBJ   CBH  OBI   125.27  3.000
 1O2  OBI   CBH  OBG   123.45  3.000
 1O2  CBJ   CBH  OBG   111.26  3.000
 1O2  HBJA  CBJ  HBJ   105.47  3.000
 1O2  HBJA  CBJ  CBK   110.84  3.000
 1O2  HBJ   CBJ  CBK   110.42  3.000
 1O2  HBJA  CBJ  CBH   109.26  3.000
 1O2  HBJ   CBJ  CBH   106.34  3.000
 1O2  CBK   CBJ  CBH   114.07  3.000
 1O2  HBKA  CBK  HBK   106.40  3.000
 1O2  HBKA  CBK  CBL   109.33  3.000
 1O2  HBK   CBK  CBL   109.46  3.000
 1O2  HBKA  CBK  CBJ   110.03  3.000
 1O2  HBK   CBK  CBJ   109.64  3.000
 1O2  CBL   CBK  CBJ   111.83  3.000
 1O2  HBLA  CBL  HBL   106.00  3.000
 1O2  HBLA  CBL  CBM   109.36  3.000
 1O2  HBL   CBL  CBM   109.52  3.000
 1O2  HBLA  CBL  CBK   109.70  3.000
 1O2  HBL   CBL  CBK   109.31  3.000
 1O2  CBM   CBL  CBK   112.73  3.000
 1O2  HBMA  CBM  HBM   106.02  3.000
 1O2  HBMA  CBM  CBN   109.27  3.000
 1O2  HBM   CBM  CBN   109.39  3.000
 1O2  HBMA  CBM  CBL   109.32  3.000
 1O2  HBM   CBM  CBL   109.26  3.000
 1O2  CBN   CBM  CBL   113.32  3.000
 1O2  HBNA  CBN  HBN   106.07  3.000
 1O2  HBNA  CBN  CBO   109.45  3.000
 1O2  HBN   CBN  CBO   109.34  3.000
 1O2  HBNA  CBN  CBM   109.57  3.000
 1O2  HBN   CBN  CBM   109.30  3.000
 1O2  CBO   CBN  CBM   112.88  3.000
 1O2  HBOA  CBO  HBO   106.15  3.000
 1O2  HBOA  CBO  CBP   108.92  3.000
 1O2  HBO   CBO  CBP   109.50  3.000
 1O2  HBOA  CBO  CBN   109.48  3.000
 1O2  HBO   CBO  CBN   109.49  3.000
 1O2  CBP   CBO  CBN   113.07  3.000
 1O2  HBPA  CBP  HBP   106.34  3.000
 1O2  HBPA  CBP  CBQ   109.29  3.000
 1O2  HBP   CBP  CBQ   111.19  3.000
 1O2  HBPA  CBP  CBO   108.85  3.000
 1O2  HBP   CBP  CBO   109.13  3.000
 1O2  CBQ   CBP  CBO   111.86  3.000
 1O2  HBQ   CBQ  CBR   117.48  3.000
 1O2  HBQ   CBQ  CBP   115.12  3.000
 1O2  CBR   CBQ  CBP   127.35  3.000
 1O2  HBR   CBR  CBS   114.88  3.000
 1O2  HBR   CBR  CBQ   117.50  3.000
 1O2  CBS   CBR  CBQ   127.62  3.000
 1O2  HBSA  CBS  HBS   106.10  3.000
 1O2  HBSA  CBS  CBT   109.52  3.000
 1O2  HBS   CBS  CBT   108.39  3.000
 1O2  HBSA  CBS  CBR   111.17  3.000
 1O2  HBS   CBS  CBR   108.97  3.000
 1O2  CBT   CBS  CBR   112.44  3.000
 1O2  HBTA  CBT  HBT   106.18  3.000
 1O2  HBTA  CBT  CBU   109.47  3.000
 1O2  HBT   CBT  CBU   109.53  3.000
 1O2  HBTA  CBT  CBS   109.29  3.000
 1O2  HBT   CBT  CBS   109.41  3.000
 1O2  CBU   CBT  CBS   112.75  3.000
 1O2  HBUA  CBU  HBU   105.99  3.000
 1O2  HBUA  CBU  CBV   109.39  3.000
 1O2  HBU   CBU  CBV   109.32  3.000
 1O2  HBUA  CBU  CBT   109.24  3.000
 1O2  HBU   CBU  CBT   109.32  3.000
 1O2  CBV   CBU  CBT   113.31  3.000
 1O2  HBVA  CBV  HBV   106.01  3.000
 1O2  HBVA  CBV  CBW   109.33  3.000
 1O2  HBV   CBV  CBW   109.31  3.000
 1O2  HBVA  CBV  CBU   109.32  3.000
 1O2  HBV   CBV  CBU   109.44  3.000
 1O2  CBW   CBV  CBU   113.17  3.000
 1O2  HBWA  CBW  HBW   105.98  3.000
 1O2  HBWA  CBW  CBX   109.35  3.000
 1O2  HBW   CBW  CBX   109.35  3.000
 1O2  HBWA  CBW  CBV   109.27  3.000
 1O2  HBW   CBW  CBV   109.30  3.000
 1O2  CBX   CBW  CBV   113.33  3.000
 1O2  HBXA  CBX  HBX   105.95  3.000
 1O2  HBXA  CBX  CBZ   109.22  3.000
 1O2  HBX   CBX  CBZ   109.26  3.000
 1O2  HBXA  CBX  CBW   109.40  3.000
 1O2  HBX   CBX  CBW   109.40  3.000
 1O2  CBZ   CBX  CBW   113.34  3.000
 1O2  HBZA  CBZ  HBZ   106.02  3.000
 1O2  HBZA  CBZ  CCA   109.53  3.000
 1O2  HBZ   CBZ  CCA   109.66  3.000
 1O2  HBZA  CBZ  CBX   109.31  3.000
 1O2  HBZ   CBZ  CBX   109.25  3.000
 1O2  CCA   CBZ  CBX   112.85  3.000
 1O2  HCAB  CCA  HCAA  107.42  3.000
 1O2  HCAB  CCA  HCA   107.61  3.000
 1O2  HCAA  CCA  HCA   107.60  3.000
 1O2  HCAB  CCA  CBZ   111.24  3.000
 1O2  HCAA  CCA  CBZ   111.08  3.000
 1O2  HCA   CCA  CBZ   111.68  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
 1O2  Var_01  CAM  CAL  O1   C1   -156.00  30.0  3
 1O2  Var_02  CBS  CBR  CBQ  CBP     2.25   0.0  2
 1O2  Var_03  CAQ  CAO  OAN  CAM  -179.28  30.0  1
 1O2  Var_04  CAR  CAQ  CAO  OAN   178.49  30.0  2
 1O2  Var_05  CAS  CAR  CAQ  CAO  -172.63  30.0  1
 1O2  Var_06  CAT  CAS  CAR  CAQ  -179.93  30.0  2
 1O2  Var_07  CAU  CAT  CAS  CAR  -177.67  30.0  1
 1O2  Var_08  CAV  CAU  CAT  CAS   179.83  30.0  1
 1O2  Var_09  CAW  CAV  CAU  CAT  -178.67  30.0  1
 1O2  Var_10  CAX  CAW  CAV  CAU   179.91  30.0  1
 1O2  Var_11  CAY  CAX  CAW  CAV  -179.12  30.0  2
 1O2  Var_12  CAZ  CAY  CAX  CAW   179.96  30.0  1
 1O2  Var_13  CBA  CAZ  CAY  CAX  -179.53  30.0  1
 1O2  Var_14  CBB  CBA  CAZ  CAY   179.97  30.0  1
 1O2  Var_15  CBC  CBB  CBA  CAZ  -179.86  30.0  1
 1O2  Var_16  CBD  CBC  CBB  CBA   179.94  30.0  3
 1O2  Var_17  CBE  CBD  CBC  CBB   179.92  30.0  2
 1O2  Var_18  CBJ  CBH  OBG  CBF   171.07  30.0  3
 1O2  Var_19  CBK  CBJ  CBH  OBG   161.19  30.0  1
 1O2  Var_20  CBL  CBK  CBJ  CBH   176.98  30.0  1
 1O2  Var_21  CBM  CBL  CBK  CBJ   178.04  30.0  1
 1O2  Var_22  CBN  CBM  CBL  CBK   178.13  30.0  2
 1O2  Var_23  CBO  CBN  CBM  CBL   179.78  30.0  1
 1O2  Var_24  CBP  CBO  CBN  CBM   178.63  30.0  1
 1O2  Var_25  CBQ  CBP  CBO  CBN   178.93  30.0  1
 1O2  Var_26  CBR  CBQ  CBP  CBO   106.31  30.0  2
 1O2  Var_27  CBT  CBS  CBR  CBQ   124.89  30.0  3
 1O2  Var_28  CBU  CBT  CBS  CBR   178.85  30.0  1
 1O2  Var_29  CBV  CBU  CBT  CBS  -178.37  30.0  3
 1O2  Var_30  CBW  CBV  CBU  CBT  -179.09  30.0  3
 1O2  Var_31  CBX  CBW  CBV  CBU  -179.38  30.0  3
 1O2  Var_32  CBZ  CBX  CBW  CBV  -179.80  30.0  3
 1O2  Var_33  CCA  CBZ  CBX  CBW   179.99  30.0  3
 1O2  Var_34  HBE  CBE  CBD  CBC   -60.44  30.0  3
 1O2  Var_35  HBF  CBF  OBG  CBH    79.09  30.0  3
 1O2  Var_36  HCA  CCA  CBZ  CBX   179.87  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
 1O2  chir_01  C1   O1   C2   O5   positiv
 1O2  chir_02  C2   O2   C1   C3   negativ
 1O2  chir_03  C3   O3   C2   C4   positiv
 1O2  chir_04  C4   O4   C5   C3   negativ
 1O2  chir_05  C5   O5   C4   C6   negativ
 1O2  chir_06  CAM  OAN  CAL  CBF  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
 1O2  plan-1  OAN  0.020
 1O2  plan-1  CAO  0.020
 1O2  plan-1  OAP  0.020
 1O2  plan-1  CAQ  0.020
 1O2  plan-2  OBG  0.020
 1O2  plan-2  CBH  0.020
 1O2  plan-2  OBI  0.020
 1O2  plan-2  CBJ  0.020
 1O2  plan-3  CBP  0.020
 1O2  plan-3  CBQ  0.020
 1O2  plan-3  CBR  0.020
 1O2  plan-3  CBS  0.020
 1O2  plan-3  HBQ  0.020
 1O2  plan-3  HBR  0.020

