# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 21:46:23 2020
#   Inital geometry file: a 266 line input string
#   Ligand name: (7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)CCCCC\C=C/CCCCCC\C=C\C=C\CCCCC
#
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
 ERA  ERA  (7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide  ligand  120  45  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ERA
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
 ERA  OA    O  OH1   0  -0.669    5.7726    9.4014   0.5969
 ERA  NB    N  NH1   0  -0.649    4.5207    6.9346   0.4999
 ERA  CAA   C  CH2   0  -0.158    6.5140    8.2810   0.1687
 ERA  CAB   C  CH1   0  -0.134    5.9415    7.0027   0.7692
 ERA  CAC   C  CH1   0  -0.015    6.2598    6.8101   2.2633
 ERA  OAD   O  OH1   0  -0.662    5.7849    7.8663   3.0719
 ERA  CAE   C  C1    0  -0.228    5.7576    5.4844   2.7527
 ERA  CAF   C  C1    0  -0.208    6.5321    4.4454   3.0425
 ERA  CAG   C  CH2   0  -0.482    6.0209    3.1013   3.4515
 ERA  CAH   C  CH2   0  -0.414    6.1440    2.0736   2.3247
 ERA  CAI   C  CH2   0  -0.414    5.6553    0.6909   2.7364
 ERA  CAJ   C  CH2   0  -0.412    5.7482   -0.3423   1.6209
 ERA  CAK   C  CH2   0  -0.411    5.2610   -1.7224   2.0448
 ERA  CAL   C  CH2   0  -0.412    5.3420   -2.7635   0.9355
 ERA  CAM   C  CH2   0  -0.411    4.8545   -4.1402   1.3694
 ERA  CAN   C  CH2   0  -0.412    4.9290   -5.1867   0.2647
 ERA  CAO   C  CH2   0  -0.411    4.4400   -6.5608   0.7052
 ERA  CAP   C  CH2   0  -0.411    4.5110   -7.6111  -0.3961
 ERA  OBA   O  O     0  -0.494    4.4726    4.8173  -0.2949
 ERA  CBC   C  CH2   0  -0.572    2.4058    6.0235  -0.2327
 ERA  CBD   C  CH2   0  -0.416    1.9486    5.5219  -1.5982
 ERA  CBE   C  CH2   0  -0.417    0.4361    5.5850  -1.7633
 ERA  CBF   C  CH2   0  -0.411   -0.0221    5.1080  -3.1356
 ERA  CBG   C  CH2   0  -0.489   -1.5437    5.1094  -3.2966
 ERA  CBH   C  C1    0  -0.226   -1.9567    4.7188  -4.6827
 ERA  CBI   C  C1    0  -0.204   -2.4050    3.5309  -5.0864
 ERA  CBJ   C  CH2   0  -0.488   -2.6471    2.3130  -4.2511
 ERA  CBK   C  CH2   0  -0.414   -4.0877    1.8131  -4.3616
 ERA  CBL   C  CH2   0  -0.413   -4.3410    0.5458  -3.5555
 ERA  CBM   C  CH2   0  -0.414   -5.7638    0.0214  -3.7012
 ERA  CBN   C  CH2   0  -0.416   -6.0229   -1.2422  -2.8910
 ERA  CBO   C  CH2   0  -0.483   -7.4444   -1.7781  -3.0712
 ERA  CBP   C  C1    0  -0.215   -7.6743   -3.0567  -2.3356
 ERA  CBQ   C  C1    0  -0.252   -8.5972   -3.2453  -1.3873
 ERA  CBR   C  C1    0  -0.250   -8.7963   -4.5019  -0.6851
 ERA  CBS   C  C1    0  -0.217   -9.7260   -4.6992   0.2548
 ERA  CBU   C  CH2   0  -0.414   -9.6596   -5.8467   2.4931
 ERA  CBV   C  CH2   0  -0.408   -9.9422   -7.1326   3.2586
 ERA  CBT   C  CH2   0  -0.483   -9.9358   -5.9794   0.9942
 ERA  HOA   H  HOH1  0   0.459    5.9266   10.1169  -0.0257
 ERA  HNB   H  HNH1  0   0.394    3.9919    7.7851   0.6148
 ERA  HAA   H  HCH2  0   0.220    6.4798    8.1815  -0.9221
 ERA  HAAA  H  HCH2  0   0.204    7.5723    8.3599   0.4496
 ERA  HAB   H  HCH1  0   0.267    6.4180    6.1708   0.2467
 ERA  HAC   H  HCH1  0   0.239    7.3506    6.8308   2.3564
 ERA  HOAD  H  HOH1  0   0.440    4.8253    7.9022   2.9983
 ERA  HAE   H  H     0   0.234    4.6783    5.3809   2.8514
 ERA  HAF   H  H     0   0.231    7.6109    4.5428   2.9341
 ERA  HAG   H  HCH2  0   0.225    6.5742    2.7421   4.3256
 ERA  HAGA  H  HCH2  0   0.226    4.9725    3.1804   3.7536
 ERA  HAH   H  HCH2  0   0.220    5.5745    2.4303   1.4603
 ERA  HAHA  H  HCH2  0   0.212    7.1877    2.0102   1.9992
 ERA  HAI   H  HCH2  0   0.209    6.2337    0.3457   3.6008
 ERA  HAIA  H  HCH2  0   0.208    4.6167    0.7617   3.0776
 ERA  HAJ   H  HCH2  0   0.207    5.1656   -0.0001   0.7582
 ERA  HAJA  H  HCH2  0   0.207    6.7856   -0.4134   1.2761
 ERA  HAK   H  HCH2  0   0.206    5.8464   -2.0636   2.9061
 ERA  HAKA  H  HCH2  0   0.206    4.2256   -1.6478   2.3954
 ERA  HAL   H  HCH2  0   0.206    4.7545   -2.4246   0.0748
 ERA  HALA  H  HCH2  0   0.206    6.3768   -2.8392   0.5834
 ERA  HAM   H  HCH2  0   0.206    5.4434   -4.4782   2.2297
 ERA  HAMA  H  HCH2  0   0.206    3.8209   -4.0621   1.7245
 ERA  HAN   H  HCH2  0   0.206    4.3393   -4.8500  -0.5955
 ERA  HANA  H  HCH2  0   0.206    5.9623   -5.2661  -0.0907
 ERA  HAO   H  HCH2  0   0.206    5.0301   -6.8966   1.5655
 ERA  HAOA  H  HCH2  0   0.206    3.4072   -6.4798   1.0620
 ERA  HAP   H  HCH2  0   0.206    3.9208   -7.2760  -1.2566
 ERA  HAPA  H  HCH2  0   0.205    5.5438   -7.6931  -0.7528
 ERA  HBC   H  HCH2  0   0.261    1.9047    5.4480   0.5528
 ERA  HBCA  H  HCH2  0   0.245    2.0985    7.0627  -0.0931
 ERA  HBD   H  HCH2  0   0.223    2.4268    6.1155  -2.3837
 ERA  HBDA  H  HCH2  0   0.224    2.2857    4.4925  -1.7398
 ERA  HBE   H  HCH2  0   0.213   -0.0381    4.9752  -0.9865
 ERA  HBEA  H  HCH2  0   0.214    0.0882    6.6107  -1.5998
 ERA  HBF   H  HCH2  0   0.216    0.4278    5.7391  -3.9091
 ERA  HBFA  H  HCH2  0   0.216    0.3502    4.0946  -3.3158
 ERA  HBG   H  HCH2  0   0.229   -1.9851    4.4461  -2.5493
 ERA  HBGA  H  HCH2  0   0.227   -1.9233    6.1131  -3.0793
 ERA  HBH   H  H     0   0.228   -1.8338    5.4907  -5.4378
 ERA  HBI   H  H     0   0.226   -2.6330    3.4128  -6.1433
 ERA  HBJ   H  HCH2  0   0.228   -1.9754    1.5140  -4.5866
 ERA  HBJA  H  HCH2  0   0.229   -2.4004    2.4959  -3.2024
 ERA  HBK   H  HCH2  0   0.215   -4.7704    2.6020  -4.0299
 ERA  HBKA  H  HCH2  0   0.213   -4.3254    1.6283  -5.4150
 ERA  HBL   H  HCH2  0   0.209   -3.6354   -0.2318  -3.8690
 ERA  HBLA  H  HCH2  0   0.210   -4.1290    0.7383  -2.4981
 ERA  HBM   H  HCH2  0   0.210   -6.4724    0.8001  -3.3979
 ERA  HBMA  H  HCH2  0   0.210   -5.9689   -0.1784  -4.7588
 ERA  HBN   H  HCH2  0   0.214   -5.3055   -2.0167  -3.1832
 ERA  HBNA  H  HCH2  0   0.217   -5.8419   -1.0439  -1.8299
 ERA  HBO   H  HCH2  0   0.229   -8.1690   -1.0236  -2.7505
 ERA  HBOA  H  HCH2  0   0.229   -7.6183   -1.9412  -4.1414
 ERA  HBP   H  H     0   0.234   -7.0211   -3.8861  -2.6012
 ERA  HBQ   H  H     0   0.234   -9.2536   -2.4215  -1.1146
 ERA  HBR   H  H     0   0.234   -8.1384   -5.3243  -0.9582
 ERA  HBS   H  H     0   0.235  -10.3793   -3.8724   0.5276
 ERA  HBU   H  HCH2  0   0.215  -10.2672   -5.0344   2.9060
 ERA  HBUA  H  HCH2  0   0.216   -8.6159   -5.5511   2.6402
 ERA  HBV   H  HCH2  0   0.209  -10.9898   -7.4190   3.1127
 ERA  HBVA  H  HCH2  0   0.209   -9.3455   -7.9479   2.8340
 ERA  CBW   C  CH2   0  -0.419   -9.6537   -7.0205   4.7503
 ERA  HBT   H  HCH2  0   0.228  -10.9720   -6.3103   0.8596
 ERA  HBTA  H  HCH2  0   0.229   -9.3009   -6.7643   0.5726
 ERA  CBX   C  CH3   0  -0.662   -9.9452   -8.3092   5.5063
 ERA  CAQ   C  CH2   0  -0.406    4.0208   -8.9833   0.0486
 ERA  CAR   C  CH2   0  -0.418    4.0907  -10.0372  -1.0497
 ERA  CAS   C  CH3   0  -0.663    3.5972  -11.4032  -0.5932
 ERA  HBX   H  HCH3  0   0.216  -10.9961   -8.5910   5.4150
 ERA  HBX1  H  HCH3  0   0.216   -9.3494   -9.1372   5.1170
 ERA  HBX2  H  HCH3  0   0.226   -9.7207   -8.2117   6.5690
 ERA  HAQ   H  HCH2  0   0.205    4.6104   -9.3177   0.9098
 ERA  HAQA  H  HCH2  0   0.205    2.9879   -8.9013   0.4052
 ERA  HAR   H  HCH2  0   0.210    3.5025   -9.7025  -1.9101
 ERA  HARA  H  HCH2  0   0.209    5.1225  -10.1213  -1.4046
 ERA  HAS   H  HCH3  0   0.216    4.1863  -11.7728   0.2483
 ERA  HAS1  H  HCH3  0   0.215    2.5555  -11.3593  -0.2696
 ERA  HAS2  H  HCH3  0   0.226    3.6639  -12.1423  -1.3922
 ERA  HBW   H  HCH2  0   0.211   -8.6061   -6.7388   4.8946
 ERA  HBWA  H  HCH2  0   0.211  -10.2469   -6.2035   5.1727
 ERA  CBB   C  C     0   0.563    3.8959    5.8607  -0.0224

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
 ERA  OA   CAA   single  1.410  0.020  1.410
 ERA  OA   HOA   single  0.850  0.020  0.980
 ERA  NB   CAB   single  1.448  0.020  1.448
 ERA  NB   CBB   single  1.348  0.020  1.348
 ERA  NB   HNB   single  0.860  0.020  1.020
 ERA  CAA  CAB   single  1.524  0.020  1.524
 ERA  CAA  HAA   single  0.970  0.020  1.090
 ERA  CAA  HAAA  single  0.970  0.020  1.090
 ERA  CAB  CAC   single  1.540  0.020  1.540
 ERA  CAB  HAB   single  0.970  0.020  1.090
 ERA  CAC  OAD   single  1.412  0.020  1.412
 ERA  CAC  CAE   single  1.500  0.020  1.500
 ERA  CAC  HAC   single  0.970  0.020  1.090
 ERA  OAD  HOAD  single  0.850  0.020  0.980
 ERA  CAE  CAF   double  1.328  0.020  1.328
 ERA  CAE  HAE   single  0.930  0.020  1.080
 ERA  CAF  CAG   single  1.495  0.020  1.495
 ERA  CAF  HAF   single  0.930  0.020  1.080
 ERA  CAG  CAH   single  1.530  0.020  1.530
 ERA  CAG  HAG   single  0.970  0.020  1.090
 ERA  CAG  HAGA  single  0.970  0.020  1.090
 ERA  CAH  CAI   single  1.523  0.020  1.523
 ERA  CAH  HAH   single  0.970  0.020  1.090
 ERA  CAH  HAHA  single  0.970  0.020  1.090
 ERA  CAI  CAJ   single  1.523  0.020  1.523
 ERA  CAI  HAI   single  0.970  0.020  1.090
 ERA  CAI  HAIA  single  0.970  0.020  1.090
 ERA  CAJ  CAK   single  1.524  0.020  1.524
 ERA  CAJ  HAJ   single  0.970  0.020  1.090
 ERA  CAJ  HAJA  single  0.970  0.020  1.090
 ERA  CAK  CAL   single  1.523  0.020  1.523
 ERA  CAK  HAK   single  0.970  0.020  1.090
 ERA  CAK  HAKA  single  0.970  0.020  1.090
 ERA  CAL  CAM   single  1.524  0.020  1.524
 ERA  CAL  HAL   single  0.970  0.020  1.090
 ERA  CAL  HALA  single  0.970  0.020  1.090
 ERA  CAM  CAN   single  1.523  0.020  1.523
 ERA  CAM  HAM   single  0.970  0.020  1.090
 ERA  CAM  HAMA  single  0.970  0.020  1.090
 ERA  CAN  CAO   single  1.524  0.020  1.524
 ERA  CAN  HAN   single  0.970  0.020  1.090
 ERA  CAN  HANA  single  0.970  0.020  1.090
 ERA  CAO  CAP   single  1.524  0.020  1.524
 ERA  CAO  HAO   single  0.970  0.020  1.090
 ERA  CAO  HAOA  single  0.970  0.020  1.090
 ERA  CAP  HAP   single  0.970  0.020  1.090
 ERA  CAP  HAPA  single  0.970  0.020  1.090
 ERA  CAP  CAQ   single  1.523  0.020  1.523
 ERA  OBA  CBB   double  1.223  0.020  1.223
 ERA  CBB  CBC   single  1.514  0.020  1.514
 ERA  CBC  CBD   single  1.525  0.020  1.525
 ERA  CBC  HBC   single  0.970  0.020  1.090
 ERA  CBC  HBCA  single  0.970  0.020  1.090
 ERA  CBD  CBE   single  1.523  0.020  1.523
 ERA  CBD  HBD   single  0.970  0.020  1.090
 ERA  CBD  HBDA  single  0.970  0.020  1.090
 ERA  CBE  CBF   single  1.523  0.020  1.523
 ERA  CBE  HBE   single  0.970  0.020  1.090
 ERA  CBE  HBEA  single  0.970  0.020  1.090
 ERA  CBF  CBG   single  1.530  0.020  1.530
 ERA  CBF  HBF   single  0.970  0.020  1.090
 ERA  CBF  HBFA  single  0.970  0.020  1.090
 ERA  CBG  CBH   single  1.498  0.020  1.498
 ERA  CBG  HBG   single  0.970  0.020  1.090
 ERA  CBG  HBGA  single  0.970  0.020  1.090
 ERA  CBH  CBI   double  1.332  0.020  1.332
 ERA  CBH  HBH   single  0.930  0.020  1.080
 ERA  CBI  CBJ   single  1.496  0.020  1.496
 ERA  CBI  HBI   single  0.930  0.020  1.080
 ERA  CBJ  CBK   single  1.529  0.020  1.529
 ERA  CBJ  HBJ   single  0.970  0.020  1.090
 ERA  CBJ  HBJA  single  0.970  0.020  1.090
 ERA  CBK  CBL   single  1.523  0.020  1.523
 ERA  CBK  HBK   single  0.970  0.020  1.090
 ERA  CBK  HBKA  single  0.970  0.020  1.090
 ERA  CBL  CBM   single  1.523  0.020  1.523
 ERA  CBL  HBL   single  0.970  0.020  1.090
 ERA  CBL  HBLA  single  0.970  0.020  1.090
 ERA  CBM  CBN   single  1.523  0.020  1.523
 ERA  CBM  HBM   single  0.970  0.020  1.090
 ERA  CBM  HBMA  single  0.970  0.020  1.090
 ERA  CBN  CBO   single  1.530  0.020  1.530
 ERA  CBN  HBN   single  0.970  0.020  1.090
 ERA  CBN  HBNA  single  0.970  0.020  1.090
 ERA  CBO  CBP   single  1.493  0.020  1.493
 ERA  CBO  HBO   single  0.970  0.020  1.090
 ERA  CBO  HBOA  single  0.970  0.020  1.090
 ERA  CBP  CBQ   double  1.337  0.020  1.337
 ERA  CBP  HBP   single  0.930  0.020  1.080
 ERA  CBQ  CBR   single  1.453  0.020  1.453
 ERA  CBQ  HBQ   single  0.930  0.020  1.080
 ERA  CBR  CBS   double  1.337  0.020  1.337
 ERA  CBR  HBR   single  0.930  0.020  1.080
 ERA  CBS  CBT   single  1.493  0.020  1.493
 ERA  CBS  HBS   single  0.930  0.020  1.080
 ERA  CBU  CBV   single  1.523  0.020  1.523
 ERA  CBU  CBT   single  1.530  0.020  1.530
 ERA  CBU  HBU   single  0.970  0.020  1.090
 ERA  CBU  HBUA  single  0.970  0.020  1.090
 ERA  CBV  CBW   single  1.523  0.020  1.523
 ERA  CBV  HBV   single  0.970  0.020  1.090
 ERA  CBV  HBVA  single  0.970  0.020  1.090
 ERA  CBW  CBX   single  1.522  0.020  1.522
 ERA  CBT  HBT   single  0.970  0.020  1.090
 ERA  CBT  HBTA  single  0.970  0.020  1.090
 ERA  CBX  HBX   single  0.970  0.020  1.090
 ERA  CBX  HBX1  single  0.970  0.020  1.090
 ERA  CBX  HBX2  single  0.970  0.020  1.090
 ERA  CAQ  CAR   single  1.524  0.020  1.524
 ERA  CAQ  HAQ   single  0.970  0.020  1.090
 ERA  CAQ  HAQA  single  0.970  0.020  1.090
 ERA  CAR  CAS   single  1.522  0.020  1.522
 ERA  CAR  HAR   single  0.970  0.020  1.090
 ERA  CAR  HARA  single  0.970  0.020  1.090
 ERA  CAS  HAS   single  0.970  0.020  1.090
 ERA  CAS  HAS1  single  0.970  0.020  1.090
 ERA  CAS  HAS2  single  0.970  0.020  1.090
 ERA  CBW  HBW   single  0.970  0.020  1.090
 ERA  CBW  HBWA  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
 ERA  HOA   OA   CAA   108.10  3.000
 ERA  HNB   NB   CBB   118.25  3.000
 ERA  HNB   NB   CAB   116.99  3.000
 ERA  CBB   NB   CAB   124.37  3.000
 ERA  HAAA  CAA  HAA   106.93  3.000
 ERA  HAAA  CAA  CAB   108.76  3.000
 ERA  HAA   CAA  CAB   107.72  3.000
 ERA  HAAA  CAA  OA    111.84  3.000
 ERA  HAA   CAA  OA    110.98  3.000
 ERA  CAB   CAA  OA    110.44  3.000
 ERA  HAB   CAB  CAC   106.19  3.000
 ERA  HAB   CAB  CAA   106.65  3.000
 ERA  CAC   CAB  CAA   114.18  3.000
 ERA  HAB   CAB  NB    107.67  3.000
 ERA  CAC   CAB  NB    112.18  3.000
 ERA  CAA   CAB  NB    109.57  3.000
 ERA  HAC   CAC  CAE   108.82  3.000
 ERA  HAC   CAC  OAD   105.79  3.000
 ERA  CAE   CAC  OAD   111.20  3.000
 ERA  HAC   CAC  CAB   106.62  3.000
 ERA  CAE   CAC  CAB   110.97  3.000
 ERA  OAD   CAC  CAB   113.10  3.000
 ERA  HOAD  OAD  CAC   108.61  3.000
 ERA  HAE   CAE  CAF   118.95  3.000
 ERA  HAE   CAE  CAC   116.46  3.000
 ERA  CAF   CAE  CAC   124.58  3.000
 ERA  HAF   CAF  CAG   116.52  3.000
 ERA  HAF   CAF  CAE   119.10  3.000
 ERA  CAG   CAF  CAE   124.32  3.000
 ERA  HAGA  CAG  HAG   106.71  3.000
 ERA  HAGA  CAG  CAH   109.21  3.000
 ERA  HAG   CAG  CAH   109.08  3.000
 ERA  HAGA  CAG  CAF   109.76  3.000
 ERA  HAG   CAG  CAF   109.91  3.000
 ERA  CAH   CAG  CAF   112.02  3.000
 ERA  HAHA  CAH  HAH   106.26  3.000
 ERA  HAHA  CAH  CAI   109.48  3.000
 ERA  HAH   CAH  CAI   110.01  3.000
 ERA  HAHA  CAH  CAG   109.54  3.000
 ERA  HAH   CAH  CAG   108.71  3.000
 ERA  CAI   CAH  CAG   112.63  3.000
 ERA  HAIA  CAI  HAI   105.97  3.000
 ERA  HAIA  CAI  CAJ   109.25  3.000
 ERA  HAI   CAI  CAJ   109.38  3.000
 ERA  HAIA  CAI  CAH   109.25  3.000
 ERA  HAI   CAI  CAH   109.26  3.000
 ERA  CAJ   CAI  CAH   113.47  3.000
 ERA  HAJA  CAJ  HAJ   106.02  3.000
 ERA  HAJA  CAJ  CAK   109.36  3.000
 ERA  HAJ   CAJ  CAK   109.39  3.000
 ERA  HAJA  CAJ  CAI   109.40  3.000
 ERA  HAJ   CAJ  CAI   109.41  3.000
 ERA  CAK   CAJ  CAI   113.02  3.000
 ERA  HAKA  CAK  HAK   105.93  3.000
 ERA  HAKA  CAK  CAL   109.26  3.000
 ERA  HAK   CAK  CAL   109.33  3.000
 ERA  HAKA  CAK  CAJ   109.24  3.000
 ERA  HAK   CAK  CAJ   109.26  3.000
 ERA  CAL   CAK  CAJ   113.54  3.000
 ERA  HALA  CAL  HAL   105.98  3.000
 ERA  HALA  CAL  CAM   109.35  3.000
 ERA  HAL   CAL  CAM   109.36  3.000
 ERA  HALA  CAL  CAK   109.36  3.000
 ERA  HAL   CAL  CAK   109.39  3.000
 ERA  CAM   CAL  CAK   113.15  3.000
 ERA  HAMA  CAM  HAM   105.93  3.000
 ERA  HAMA  CAM  CAN   109.27  3.000
 ERA  HAM   CAM  CAN   109.33  3.000
 ERA  HAMA  CAM  CAL   109.26  3.000
 ERA  HAM   CAM  CAL   109.28  3.000
 ERA  CAN   CAM  CAL   113.49  3.000
 ERA  HANA  CAN  HAN   105.97  3.000
 ERA  HANA  CAN  CAO   109.33  3.000
 ERA  HAN   CAN  CAO   109.35  3.000
 ERA  HANA  CAN  CAM   109.34  3.000
 ERA  HAN   CAN  CAM   109.38  3.000
 ERA  CAO   CAN  CAM   113.21  3.000
 ERA  HAOA  CAO  HAO   105.94  3.000
 ERA  HAOA  CAO  CAP   109.28  3.000
 ERA  HAO   CAO  CAP   109.34  3.000
 ERA  HAOA  CAO  CAN   109.27  3.000
 ERA  HAO   CAO  CAN   109.30  3.000
 ERA  CAP   CAO  CAN   113.44  3.000
 ERA  CAQ   CAP  HAPA  109.32  3.000
 ERA  CAQ   CAP  HAP   109.35  3.000
 ERA  HAPA  CAP  HAP   105.96  3.000
 ERA  CAQ   CAP  CAO   113.26  3.000
 ERA  HAPA  CAP  CAO   109.32  3.000
 ERA  HAP   CAP  CAO   109.37  3.000
 ERA  HBCA  CBC  HBC   106.23  3.000
 ERA  HBCA  CBC  CBD   110.06  3.000
 ERA  HBC   CBC  CBD   109.41  3.000
 ERA  HBCA  CBC  CBB   111.18  3.000
 ERA  HBC   CBC  CBB   107.12  3.000
 ERA  CBD   CBC  CBB   112.59  3.000
 ERA  HBDA  CBD  HBD   106.46  3.000
 ERA  HBDA  CBD  CBE   109.36  3.000
 ERA  HBD   CBD  CBE   109.49  3.000
 ERA  HBDA  CBD  CBC   109.48  3.000
 ERA  HBD   CBD  CBC   109.46  3.000
 ERA  CBE   CBD  CBC   112.41  3.000
 ERA  HBEA  CBE  HBE   106.13  3.000
 ERA  HBEA  CBE  CBF   109.40  3.000
 ERA  HBE   CBE  CBF   109.53  3.000
 ERA  HBEA  CBE  CBD   109.76  3.000
 ERA  HBE   CBE  CBD   109.27  3.000
 ERA  CBF   CBE  CBD   112.55  3.000
 ERA  HBFA  CBF  HBF   106.12  3.000
 ERA  HBFA  CBF  CBG   108.77  3.000
 ERA  HBF   CBF  CBG   109.50  3.000
 ERA  HBFA  CBF  CBE   109.62  3.000
 ERA  HBF   CBF  CBE   109.40  3.000
 ERA  CBG   CBF  CBE   113.18  3.000
 ERA  HBGA  CBG  HBG   106.31  3.000
 ERA  HBGA  CBG  CBH   109.09  3.000
 ERA  HBG   CBG  CBH   111.30  3.000
 ERA  HBGA  CBG  CBF   108.95  3.000
 ERA  HBG   CBG  CBF   109.22  3.000
 ERA  CBH   CBG  CBF   111.79  3.000
 ERA  HBH   CBH  CBI   117.44  3.000
 ERA  HBH   CBH  CBG   115.24  3.000
 ERA  CBI   CBH  CBG   127.27  3.000
 ERA  HBI   CBI  CBJ   114.85  3.000
 ERA  HBI   CBI  CBH   117.50  3.000
 ERA  CBJ   CBI  CBH   127.65  3.000
 ERA  HBJA  CBJ  HBJ   106.10  3.000
 ERA  HBJA  CBJ  CBK   109.68  3.000
 ERA  HBJ   CBJ  CBK   108.47  3.000
 ERA  HBJA  CBJ  CBI   111.29  3.000
 ERA  HBJ   CBJ  CBI   108.86  3.000
 ERA  CBK   CBJ  CBI   112.22  3.000
 ERA  HBKA  CBK  HBK   106.12  3.000
 ERA  HBKA  CBK  CBL   109.42  3.000
 ERA  HBK   CBK  CBL   109.61  3.000
 ERA  HBKA  CBK  CBJ   109.21  3.000
 ERA  HBK   CBK  CBJ   109.27  3.000
 ERA  CBL   CBK  CBJ   112.98  3.000
 ERA  HBLA  CBL  HBL   106.04  3.000
 ERA  HBLA  CBL  CBM   109.48  3.000
 ERA  HBL   CBL  CBM   109.26  3.000
 ERA  HBLA  CBL  CBK   109.42  3.000
 ERA  HBL   CBL  CBK   109.38  3.000
 ERA  CBM   CBL  CBK   113.02  3.000
 ERA  HBMA  CBM  HBM   106.01  3.000
 ERA  HBMA  CBM  CBN   109.29  3.000
 ERA  HBM   CBM  CBN   109.41  3.000
 ERA  HBMA  CBM  CBL   109.26  3.000
 ERA  HBM   CBM  CBL   109.44  3.000
 ERA  CBN   CBM  CBL   113.18  3.000
 ERA  HBNA  CBN  HBN   106.16  3.000
 ERA  HBNA  CBN  CBO   109.35  3.000
 ERA  HBN   CBN  CBO   109.23  3.000
 ERA  HBNA  CBN  CBM   109.71  3.000
 ERA  HBN   CBN  CBM   109.47  3.000
 ERA  CBO   CBN  CBM   112.71  3.000
 ERA  HBOA  CBO  HBO   106.47  3.000
 ERA  HBOA  CBO  CBP   109.22  3.000
 ERA  HBO   CBO  CBP   110.13  3.000
 ERA  HBOA  CBO  CBN   108.33  3.000
 ERA  HBO   CBO  CBN   109.83  3.000
 ERA  CBP   CBO  CBN   112.65  3.000
 ERA  HBP   CBP  CBQ   118.68  3.000
 ERA  HBP   CBP  CBO   116.09  3.000
 ERA  CBQ   CBP  CBO   125.23  3.000
 ERA  HBQ   CBQ  CBR   116.80  3.000
 ERA  HBQ   CBQ  CBP   119.18  3.000
 ERA  CBR   CBQ  CBP   124.02  3.000
 ERA  HBR   CBR  CBS   119.04  3.000
 ERA  HBR   CBR  CBQ   116.71  3.000
 ERA  CBS   CBR  CBQ   124.25  3.000
 ERA  HBS   CBS  CBT   116.28  3.000
 ERA  HBS   CBS  CBR   118.78  3.000
 ERA  CBT   CBS  CBR   124.93  3.000
 ERA  HBUA  CBU  HBU   106.14  3.000
 ERA  HBUA  CBU  CBT   109.10  3.000
 ERA  HBU   CBU  CBT   109.48  3.000
 ERA  HBUA  CBU  CBV   109.72  3.000
 ERA  HBU   CBU  CBV   109.50  3.000
 ERA  CBT   CBU  CBV   112.69  3.000
 ERA  CBW   CBV  HBVA  109.33  3.000
 ERA  HBVA  CBV  HBV   105.94  3.000
 ERA  CBW   CBV  HBV   109.31  3.000
 ERA  HBVA  CBV  CBU   109.41  3.000
 ERA  HBV   CBV  CBU   109.34  3.000
 ERA  CBW   CBV  CBU   113.25  3.000
 ERA  HBTA  CBT  HBT   106.54  3.000
 ERA  HBTA  CBT  CBU   109.57  3.000
 ERA  HBT   CBT  CBU   108.50  3.000
 ERA  HBTA  CBT  CBS   110.04  3.000
 ERA  HBT   CBT  CBS   109.32  3.000
 ERA  CBU   CBT  CBS   112.67  3.000
 ERA  HBWA  CBW  HBW   106.01  3.000
 ERA  HBWA  CBW  CBX   109.66  3.000
 ERA  HBW   CBW  CBX   109.61  3.000
 ERA  HBWA  CBW  CBV   109.28  3.000
 ERA  HBW   CBW  CBV   109.23  3.000
 ERA  CBX   CBW  CBV   112.81  3.000
 ERA  HBX2  CBX  HBX1  107.63  3.000
 ERA  HBX2  CBX  HBX   107.62  3.000
 ERA  HBX1  CBX  HBX   107.44  3.000
 ERA  HBX2  CBX  CBW   111.64  3.000
 ERA  HBX1  CBX  CBW   111.13  3.000
 ERA  HBX   CBX  CBW   111.18  3.000
 ERA  HAQA  CAQ  HAQ   105.92  3.000
 ERA  HAQA  CAQ  CAR   109.24  3.000
 ERA  HAQ   CAQ  CAR   109.30  3.000
 ERA  HAQA  CAQ  CAP   109.32  3.000
 ERA  HAQ   CAQ  CAP   109.34  3.000
 ERA  CAR   CAQ  CAP   113.44  3.000
 ERA  HARA  CAR  HAR   105.97  3.000
 ERA  HARA  CAR  CAS   109.50  3.000
 ERA  HAR   CAR  CAS   109.62  3.000
 ERA  HARA  CAR  CAQ   109.28  3.000
 ERA  HAR   CAR  CAQ   109.29  3.000
 ERA  CAS   CAR  CAQ   112.93  3.000
 ERA  HAS2  CAS  HAS1  107.63  3.000
 ERA  HAS2  CAS  HAS   107.60  3.000
 ERA  HAS1  CAS  HAS   107.46  3.000
 ERA  HAS2  CAS  CAR   111.63  3.000
 ERA  HAS1  CAS  CAR   111.22  3.000
 ERA  HAS   CAS  CAR   111.10  3.000
 ERA  CBC   CBB  OBA   121.67  3.000
 ERA  CBC   CBB  NB    115.12  3.000
 ERA  OBA   CBB  NB    123.20  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
 ERA  CONST_01  OBA  CBB  NB   CAB     0.00   0.0  0
 ERA  CONST_02  CBC  CBB  NB   CAB   180.00   0.0  0
 ERA  CONST_03  HNB  NB   CBB  OBA   180.00   0.0  0
 ERA  Var_01    CAG  CAF  CAE  CAC  -176.17   0.0  2
 ERA  Var_02    CBJ  CBI  CBH  CBG     2.14   0.0  2
 ERA  Var_03    CBR  CBQ  CBP  CBO  -179.85   0.0  2
 ERA  Var_04    CBT  CBS  CBR  CBQ  -179.42   0.0  2
 ERA  Var_05    CBD  CBC  CBB  NB    134.42  30.0  3
 ERA  Var_06    CAH  CAG  CAF  CAE   105.17  30.0  3
 ERA  Var_07    CAI  CAH  CAG  CAF   178.74  30.0  3
 ERA  Var_08    CAJ  CAI  CAH  CAG   179.05  30.0  3
 ERA  Var_09    CAK  CAJ  CAI  CAH   179.82  30.0  3
 ERA  Var_10    CAL  CAK  CAJ  CAI   179.71  30.0  3
 ERA  Var_11    CAM  CAL  CAK  CAJ   179.93  30.0  3
 ERA  Var_12    CAN  CAM  CAL  CAK   179.86  30.0  3
 ERA  Var_13    CAO  CAN  CAM  CAL  -180.00  30.0  3
 ERA  Var_14    CAP  CAO  CAN  CAM   179.94  30.0  3
 ERA  Var_15    CAQ  CAP  CAO  CAN  -179.98  30.0  3
 ERA  Var_16    CAR  CAQ  CAP  CAO  -179.97  30.0  3
 ERA  Var_17    CAS  CAR  CAQ  CAP  -179.95  30.0  3
 ERA  Var_18    CBE  CBD  CBC  CBB   175.46  30.0  3
 ERA  Var_19    CBF  CBE  CBD  CBC   178.97  30.0  3
 ERA  Var_20    CBG  CBF  CBE  CBD   177.57  30.0  3
 ERA  Var_21    CBH  CBG  CBF  CBE   176.39  30.0  3
 ERA  Var_22    CBI  CBH  CBG  CBF   100.98  30.0  3
 ERA  Var_23    CBK  CBJ  CBI  CBH   123.03  30.0  3
 ERA  Var_24    CBL  CBK  CBJ  CBI   178.02  30.0  3
 ERA  Var_25    CBM  CBL  CBK  CBJ  -178.12  30.0  3
 ERA  Var_26    CBN  CBM  CBL  CBK  -179.72  30.0  3
 ERA  Var_27    CBO  CBN  CBM  CBL  -178.63  30.0  3
 ERA  Var_28    CBP  CBO  CBN  CBM   176.89  30.0  3
 ERA  Var_29    CBQ  CBP  CBO  CBN   120.74  30.0  3
 ERA  Var_30    CBS  CBR  CBQ  CBP  -179.34  30.0  2
 ERA  Var_31    CBU  CBT  CBS  CBR   115.85  30.0  3
 ERA  Var_32    CBV  CBU  CBT  CBS   177.05  30.0  1
 ERA  Var_33    CBX  CBW  CBV  CBU   179.75  30.0  3
 ERA  Var_34    CBW  CBV  CBU  CBT   179.23  30.0  3
 ERA  Var_35    HBX  CBX  CBW  CBV   -60.51  30.0  3
 ERA  Var_36    HAS  CAS  CAR  CAQ   -59.44  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
 ERA  chir_01  CAB  NB   CAA  CAC  negativ
 ERA  chir_02  CAC  OAD  CAB  CAE  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
 ERA  plan-1  NB   0.020
 ERA  plan-1  CAB  0.020
 ERA  plan-1  OBA  0.020
 ERA  plan-1  CBC  0.020
 ERA  plan-1  HNB  0.020
 ERA  plan-1  CBB  0.020
 ERA  plan-2  CAC  0.020
 ERA  plan-2  CAE  0.020
 ERA  plan-2  CAF  0.020
 ERA  plan-2  CAG  0.020
 ERA  plan-2  HAE  0.020
 ERA  plan-2  HAF  0.020
 ERA  plan-3  CBG  0.020
 ERA  plan-3  CBH  0.020
 ERA  plan-3  CBI  0.020
 ERA  plan-3  CBJ  0.020
 ERA  plan-3  HBH  0.020
 ERA  plan-3  HBI  0.020
 ERA  plan-4  CBO  0.020
 ERA  plan-4  CBP  0.020
 ERA  plan-4  CBQ  0.020
 ERA  plan-4  CBR  0.020
 ERA  plan-4  HBP  0.020
 ERA  plan-4  HBQ  0.020
 ERA  plan-5  CBQ  0.020
 ERA  plan-5  CBR  0.020
 ERA  plan-5  CBS  0.020
 ERA  plan-5  CBT  0.020
 ERA  plan-5  HBR  0.020
 ERA  plan-5  HBS  0.020

