# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 17:22:26 2020
#   Inital geometry file: a 295 line input string
#   Ligand name: (2S)-3-(alpha-D-galactopyranosyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCCCC(=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/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
 1L2  1L2  '(2S)-3-(alpha-D-galactopyranosyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate'  ligand  135  55  .  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_1L2
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
 1L2  C1    C  CH1   0   0.249    1.3734  -4.5135  -0.1071
 1L2  O1    O  O2    0  -0.477    1.0993  -3.9271   1.1208
 1L2  C2    C  CH1   0  -0.015    2.4059  -3.6398  -0.8269
 1L2  O2    O  OH1   0  -0.665    3.5572  -3.4063  -0.0537
 1L2  C3    C  CH1   0  -0.009    1.7892  -2.2902  -1.1738
 1L2  O3    O  OH1   0  -0.677    2.6695  -1.4933  -1.9317
 1L2  C4    C  CH1   0   0.005    0.5183  -2.4983  -1.9948
 1L2  O4    O  OH1   0  -0.674    0.7962  -3.0614  -3.2539
 1L2  C5    C  CH1   0  -0.023   -0.4125  -3.4235  -1.2238
 1L2  O5    O  O2    0  -0.500    0.2278  -4.6492  -0.9012
 1L2  C6    C  CH2   0  -0.163   -1.6798  -3.7482  -1.9835
 1L2  O6    O  OH1   0  -0.658   -2.5406  -4.4564  -1.1221
 1L2  C54   C  CH2   0  -0.420  -15.8456   7.6743   0.1167
 1L2  C55   C  CH3   0  -0.662  -16.6322   8.7706  -0.5885
 1L2  CAL   C  CH2   0  -0.174    0.3516  -4.7111   2.0188
 1L2  CAM   C  CH1   0  -0.058   -0.3999  -3.8317   3.0028
 1L2  OAN   O  O2    0  -0.471   -1.3559  -3.0071   2.3302
 1L2  CAO   C  C     0   0.623   -2.5846  -3.4800   2.1094
 1L2  OAP   O  O     0  -0.450   -2.9411  -4.5823   2.4380
 1L2  CAQ   C  CH2   0  -0.583   -3.4439  -2.4506   1.4306
 1L2  CAR   C  CH2   0  -0.418   -4.8554  -2.9268   1.1340
 1L2  CAS   C  CH2   0  -0.416   -5.6793  -1.8508   0.4380
 1L2  CAT   C  CH2   0  -0.412   -7.1011  -2.3010   0.1280
 1L2  CAU   C  CH2   0  -0.413   -7.9332  -1.2274  -0.5621
 1L2  CAV   C  CH2   0  -0.413   -9.3632  -1.6700  -0.8446
 1L2  CAW   C  CH2   0  -0.489  -10.1918  -0.5955  -1.5507
 1L2  CAX   C  C1    0  -0.213  -11.5901  -1.0542  -1.8244
 1L2  CAY   C  C1    0  -0.214  -12.7228  -0.5404  -1.3461
 1L2  CAZ   C  CH2   0  -0.490  -12.8822   0.6555  -0.4601
 1L2  CBA   C  CH2   0  -0.413  -13.6520   1.7813  -1.1528
 1L2  CBB   C  CH2   0  -0.413  -13.8685   2.9947  -0.2580
 1L2  CBC   C  CH2   0  -0.412  -14.6482   4.1086  -0.9452
 1L2  CBD   C  CH2   0  -0.412  -14.8560   5.3340  -0.0642
 1L2  CBE   C  CH2   0  -0.407  -15.6422   6.4411  -0.7549
 1L2  CBF   C  CH2   0  -0.193    0.4655  -2.9230   3.8499
 1L2  OBG   O  O2    0  -0.442    1.1000  -1.9616   3.0150
 1L2  CBH   C  C     0   0.603    2.2178  -1.3831   3.4337
 1L2  OBI   O  O     0  -0.457    2.6516  -1.5033   4.5531
 1L2  CBJ   C  CH2   0  -0.592    2.8766  -0.6151   2.3229
 1L2  CBK   C  CH2   0  -0.414    3.9544   0.3568   2.7739
 1L2  CBL   C  CH2   0  -0.415    4.6446   1.0016   1.5785
 1L2  CBM   C  CH2   0  -0.413    5.7664   1.9550   1.9673
 1L2  CBN   C  CH2   0  -0.413    6.4659   2.5649   0.7587
 1L2  CBO   C  CH2   0  -0.415    7.6436   3.4559   1.1283
 1L2  CBP   C  CH2   0  -0.489    8.3339   4.0632  -0.0951
 1L2  CBQ   C  C1    0  -0.212    9.4935   4.9256   0.2907
 1L2  CBR   C  C1    0  -0.207   10.7761   4.7704  -0.0347
 1L2  CBS   C  CH2   0  -0.572   11.3803   3.7172  -0.9197
 1L2  CBT   C  C1    0  -0.212   12.0987   4.3533  -2.0752
 1L2  CBU   C  C1    0  -0.208   13.4085   4.3434  -2.3194
 1L2  CBV   C  CH2   0  -0.487   14.4843   3.6537  -1.5403
 1L2  CBW   C  CH2   0  -0.414   15.3317   2.7353  -2.4229
 1L2  CBX   C  CH2   0  -0.408   16.3936   1.9748  -1.6397
 1L2  CBZ   C  CH2   0  -0.419   17.2846   1.1073  -2.5214
 1L2  CCA   C  CH3   0  -0.663   18.3079   0.3097  -1.7248
 1L2  H1    H  HCH1  0   0.231    1.7592  -5.5353   0.0161
 1L2  H2    H  HCH1  0   0.231    2.6644  -4.1547  -1.7606
 1L2  HO2   H  HOH1  0   0.460    4.1474  -4.1615  -0.1335
 1L2  H3    H  HCH1  0   0.230    1.5065  -1.7797  -0.2422
 1L2  HO3   H  HOH1  0   0.450    3.5380  -1.5268  -1.5159
 1L2  H4    H  HCH1  0   0.231    0.0101  -1.5276  -2.1003
 1L2  HO4   H  HOH1  0   0.451    1.5015  -2.5453  -3.6593
 1L2  H5    H  HCH1  0   0.239   -0.6996  -2.8914  -0.3081
 1L2  H6    H  HCH2  0   0.202   -2.1243  -2.8007  -2.3147
 1L2  H6A   H  HCH2  0   0.207   -1.4446  -4.3274  -2.8842
 1L2  HO6   H  HOH1  0   0.456   -3.3735  -4.5948  -1.5811
 1L2  H54   H  HCH2  0   0.210  -14.8703   8.0630   0.4261
 1L2  H54A  H  HCH2  0   0.210  -16.3618   7.3852   1.0376
 1L2  H55   H  HCH3  0   0.216  -17.6279   8.4217  -0.8691
 1L2  H55A  H  HCH3  0   0.225  -16.7558   9.6500   0.0444
 1L2  H55B  H  HCH3  0   0.215  -16.1270   9.0883  -1.5025
 1L2  HAL   H  HCH2  0   0.238   -0.3721  -5.3459   1.4980
 1L2  HALA  H  HCH2  0   0.229    1.0097  -5.3764   2.5931
 1L2  HAM   H  HCH1  0   0.273   -0.9045  -4.5062   3.7015
 1L2  HAQ   H  HCH2  0   0.270   -3.4648  -1.5578   2.0640
 1L2  HAQA  H  HCH2  0   0.271   -2.9438  -2.1458   0.5070
 1L2  HAR   H  HCH2  0   0.223   -4.8158  -3.8191   0.5047
 1L2  HARA  H  HCH2  0   0.222   -5.3533  -3.2217   2.0617
 1L2  HAS   H  HCH2  0   0.211   -5.7123  -0.9534   1.0654
 1L2  HASA  H  HCH2  0   0.211   -5.1797  -1.5542  -0.4909
 1L2  HAT   H  HCH2  0   0.209   -7.0685  -3.1961  -0.5028
 1L2  HATA  H  HCH2  0   0.209   -7.5971  -2.6020   1.0572
 1L2  HAU   H  HCH2  0   0.209   -7.9512  -0.3264   0.0609
 1L2  HAUA  H  HCH2  0   0.210   -7.4474  -0.9383  -1.5005
 1L2  HAV   H  HCH2  0   0.212   -9.3503  -2.5784  -1.4566
 1L2  HAVA  H  HCH2  0   0.215   -9.8545  -1.9418   0.0951
 1L2  HAW   H  HCH2  0   0.228  -10.1884   0.3181  -0.9519
 1L2  HAWA  H  HCH2  0   0.227   -9.7027  -0.3431  -2.4982
 1L2  HAX   H  H     0   0.226  -11.6688  -1.9231  -2.4734
 1L2  HAY   H  H     0   0.226  -13.6544  -1.0158  -1.6442
 1L2  HAZ   H  HCH2  0   0.227  -13.4289   0.3640   0.4438
 1L2  HAZA  H  HCH2  0   0.229  -11.9133   1.0314  -0.1234
 1L2  HBA   H  HCH2  0   0.215  -13.1106   2.0833  -2.0553
 1L2  HBAA  H  HCH2  0   0.213  -14.6217   1.4018  -1.4928
 1L2  HBB   H  HCH2  0   0.209  -14.3979   2.6883   0.6511
 1L2  HBBA  H  HCH2  0   0.209  -12.8976   3.3802   0.0727
 1L2  HBC   H  HCH2  0   0.207  -14.1245   4.4049  -1.8609
 1L2  HBCA  H  HCH2  0   0.207  -15.6224   3.7232  -1.2662
 1L2  HBD   H  HCH2  0   0.206  -15.3758   5.0390   0.8542
 1L2  HBDA  H  HCH2  0   0.206  -13.8817   5.7233   0.2520
 1L2  HBE   H  HCH2  0   0.206  -16.6187   6.0528  -1.0660
 1L2  HBEA  H  HCH2  0   0.206  -15.1258   6.7307  -1.6771
 1L2  HBF   H  HCH2  0   0.257   -0.1486  -2.4177   4.5999
 1L2  HBFA  H  HCH2  0   0.247    1.1987  -3.5360   4.3785
 1L2  HBJ   H  HCH2  0   0.278    3.3112  -1.3654   1.6523
 1L2  HBJA  H  HCH2  0   0.263    2.1134  -0.1041   1.7305
 1L2  HBK   H  HCH2  0   0.225    3.5178   1.1301   3.4122
 1L2  HBKA  H  HCH2  0   0.224    4.6966  -0.1668   3.3814
 1L2  HBL   H  HCH2  0   0.209    5.0535   0.2141   0.9351
 1L2  HBLA  H  HCH2  0   0.214    3.9053   1.5337   0.9700
 1L2  HBM   H  HCH2  0   0.210    5.3672   2.7532   2.6021
 1L2  HBMA  H  HCH2  0   0.209    6.5003   1.4184   2.5785
 1L2  HBN   H  HCH2  0   0.209    6.8174   1.7597   0.1039
 1L2  HBNA  H  HCH2  0   0.211    5.7422   3.1387   0.1695
 1L2  HBO   H  HCH2  0   0.214    7.3045   4.2599   1.7900
 1L2  HBOA  H  HCH2  0   0.217    8.3736   2.8763   1.7025
 1L2  HBP   H  HCH2  0   0.230    8.6409   3.2610  -0.7700
 1L2  HBPA  H  HCH2  0   0.229    7.6026   4.6647  -0.6465
 1L2  HBQ   H  H     0   0.229    9.2452   5.7605   0.9417
 1L2  HBR   H  H     0   0.234   11.4873   5.4882   0.3651
 1L2  HBS   H  HCH2  0   0.249   12.0661   3.1030  -0.3311
 1L2  HBSA  H  HCH2  0   0.249   10.6093   3.0435  -1.3000
 1L2  HBT   H  H     0   0.234   11.4604   4.9035  -2.7611
 1L2  HBU   H  H     0   0.229   13.7546   4.8823  -3.1985
 1L2  HBV   H  HCH2  0   0.230   15.1400   4.4067  -1.0883
 1L2  HBVA  H  HCH2  0   0.229   14.0672   3.0786  -0.7105
 1L2  HBW   H  HCH2  0   0.216   14.6778   2.0221  -2.9349
 1L2  HBWA  H  HCH2  0   0.213   15.8083   3.3310  -3.2089
 1L2  HBX   H  HCH2  0   0.208   17.0160   2.6834  -1.0820
 1L2  HBXA  H  HCH2  0   0.208   15.9046   1.3445  -0.8884
 1L2  HBZ   H  HCH2  0   0.211   16.6604   0.4231  -3.1043
 1L2  HBZA  H  HCH2  0   0.211   17.7991   1.7427  -3.2489
 1L2  HCA   H  HCH3  0   0.226   18.9409  -0.2945  -2.3753
 1L2  HCAA  H  HCH3  0   0.216   18.9607   0.9684  -1.1492
 1L2  HCAB  H  HCH3  0   0.216   17.8188  -0.3655  -1.0196

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
 1L2  O5   C1    single  1.401  0.020  1.401
 1L2  C1   O1    single  1.388  0.020  1.388
 1L2  C1   C2    single  1.532  0.020  1.532
 1L2  C1   H1    single  0.970  0.020  1.090
 1L2  O1   CAL   single  1.407  0.020  1.407
 1L2  C2   C3    single  1.524  0.020  1.524
 1L2  C2   O2    single  1.406  0.020  1.406
 1L2  C2   H2    single  0.970  0.020  1.090
 1L2  O2   HO2   single  0.850  0.020  0.980
 1L2  C4   C3    single  1.527  0.020  1.527
 1L2  C3   O3    single  1.409  0.020  1.409
 1L2  C3   H3    single  0.970  0.020  1.090
 1L2  O3   HO3   single  0.850  0.020  0.980
 1L2  C5   C4    single  1.522  0.020  1.522
 1L2  O4   C4    single  1.407  0.020  1.407
 1L2  C4   H4    single  0.970  0.020  1.090
 1L2  O4   HO4   single  0.850  0.020  0.980
 1L2  C6   C5    single  1.513  0.020  1.513
 1L2  O5   C5    single  1.420  0.020  1.420
 1L2  C5   H5    single  0.970  0.020  1.090
 1L2  O6   C6    single  1.409  0.020  1.409
 1L2  C6   H6    single  0.970  0.020  1.090
 1L2  C6   H6A   single  0.970  0.020  1.090
 1L2  O6   HO6   single  0.850  0.020  0.980
 1L2  C55  C54   single  1.522  0.020  1.522
 1L2  C54  CBE   single  1.524  0.020  1.524
 1L2  C54  H54   single  0.970  0.020  1.090
 1L2  C54  H54A  single  0.970  0.020  1.090
 1L2  C55  H55   single  0.970  0.020  1.090
 1L2  C55  H55A  single  0.970  0.020  1.090
 1L2  C55  H55B  single  0.970  0.020  1.090
 1L2  CAL  CAM   single  1.519  0.020  1.519
 1L2  CAL  HAL   single  0.970  0.020  1.090
 1L2  CAL  HALA  single  0.970  0.020  1.090
 1L2  OAN  CAM   single  1.430  0.020  1.430
 1L2  CAM  CBF   single  1.514  0.020  1.514
 1L2  CAM  HAM   single  0.970  0.020  1.090
 1L2  OAN  CAO   single  1.335  0.020  1.335
 1L2  OAP  CAO   double  1.204  0.020  1.204
 1L2  CAO  CAQ   single  1.503  0.020  1.503
 1L2  CAQ  CAR   single  1.519  0.020  1.519
 1L2  CAQ  HAQ   single  0.970  0.020  1.090
 1L2  CAQ  HAQA  single  0.970  0.020  1.090
 1L2  CAR  CAS   single  1.524  0.020  1.524
 1L2  CAR  HAR   single  0.970  0.020  1.090
 1L2  CAR  HARA  single  0.970  0.020  1.090
 1L2  CAS  CAT   single  1.523  0.020  1.523
 1L2  CAS  HAS   single  0.970  0.020  1.090
 1L2  CAS  HASA  single  0.970  0.020  1.090
 1L2  CAT  CAU   single  1.523  0.020  1.523
 1L2  CAT  HAT   single  0.970  0.020  1.090
 1L2  CAT  HATA  single  0.970  0.020  1.090
 1L2  CAU  CAV   single  1.523  0.020  1.523
 1L2  CAU  HAU   single  0.970  0.020  1.090
 1L2  CAU  HAUA  single  0.970  0.020  1.090
 1L2  CAV  CAW   single  1.530  0.020  1.530
 1L2  CAV  HAV   single  0.970  0.020  1.090
 1L2  CAV  HAVA  single  0.970  0.020  1.090
 1L2  CAW  CAX   single  1.497  0.020  1.497
 1L2  CAW  HAW   single  0.970  0.020  1.090
 1L2  CAW  HAWA  single  0.970  0.020  1.090
 1L2  CAY  CAX   double  1.333  0.020  1.333
 1L2  CAX  HAX   single  0.930  0.020  1.080
 1L2  CAZ  CAY   single  1.497  0.020  1.497
 1L2  CAY  HAY   single  0.930  0.020  1.080
 1L2  CAZ  CBA   single  1.530  0.020  1.530
 1L2  CAZ  HAZ   single  0.970  0.020  1.090
 1L2  CAZ  HAZA  single  0.970  0.020  1.090
 1L2  CBB  CBA   single  1.523  0.020  1.523
 1L2  CBA  HBA   single  0.970  0.020  1.090
 1L2  CBA  HBAA  single  0.970  0.020  1.090
 1L2  CBC  CBB   single  1.523  0.020  1.523
 1L2  CBB  HBB   single  0.970  0.020  1.090
 1L2  CBB  HBBA  single  0.970  0.020  1.090
 1L2  CBD  CBC   single  1.523  0.020  1.523
 1L2  CBC  HBC   single  0.970  0.020  1.090
 1L2  CBC  HBCA  single  0.970  0.020  1.090
 1L2  CBE  CBD   single  1.523  0.020  1.523
 1L2  CBD  HBD   single  0.970  0.020  1.090
 1L2  CBD  HBDA  single  0.970  0.020  1.090
 1L2  CBE  HBE   single  0.970  0.020  1.090
 1L2  CBE  HBEA  single  0.970  0.020  1.090
 1L2  CBF  OBG   single  1.423  0.020  1.423
 1L2  CBF  HBF   single  0.970  0.020  1.090
 1L2  CBF  HBFA  single  0.970  0.020  1.090
 1L2  OBG  CBH   single  1.326  0.020  1.326
 1L2  OBI  CBH   double  1.207  0.020  1.207
 1L2  CBH  CBJ   single  1.503  0.020  1.503
 1L2  CBJ  CBK   single  1.520  0.020  1.520
 1L2  CBJ  HBJ   single  0.970  0.020  1.090
 1L2  CBJ  HBJA  single  0.970  0.020  1.090
 1L2  CBK  CBL   single  1.524  0.020  1.524
 1L2  CBK  HBK   single  0.970  0.020  1.090
 1L2  CBK  HBKA  single  0.970  0.020  1.090
 1L2  CBL  CBM   single  1.523  0.020  1.523
 1L2  CBL  HBL   single  0.970  0.020  1.090
 1L2  CBL  HBLA  single  0.970  0.020  1.090
 1L2  CBM  CBN   single  1.524  0.020  1.524
 1L2  CBM  HBM   single  0.970  0.020  1.090
 1L2  CBM  HBMA  single  0.970  0.020  1.090
 1L2  CBN  CBO   single  1.522  0.020  1.522
 1L2  CBN  HBN   single  0.970  0.020  1.090
 1L2  CBN  HBNA  single  0.970  0.020  1.090
 1L2  CBO  CBP   single  1.530  0.020  1.530
 1L2  CBO  HBO   single  0.970  0.020  1.090
 1L2  CBO  HBOA  single  0.970  0.020  1.090
 1L2  CBP  CBQ   single  1.496  0.020  1.496
 1L2  CBP  HBP   single  0.970  0.020  1.090
 1L2  CBP  HBPA  single  0.970  0.020  1.090
 1L2  CBQ  CBR   double  1.332  0.020  1.332
 1L2  CBQ  HBQ   single  0.930  0.020  1.080
 1L2  CBR  CBS   single  1.502  0.020  1.502
 1L2  CBR  HBR   single  0.930  0.020  1.080
 1L2  CBS  CBT   single  1.502  0.020  1.502
 1L2  CBS  HBS   single  0.970  0.020  1.090
 1L2  CBS  HBSA  single  0.970  0.020  1.090
 1L2  CBT  CBU   double  1.332  0.020  1.332
 1L2  CBT  HBT   single  0.930  0.020  1.080
 1L2  CBV  CBU   single  1.497  0.020  1.497
 1L2  CBU  HBU   single  0.930  0.020  1.080
 1L2  CBV  CBW   single  1.530  0.020  1.530
 1L2  CBV  HBV   single  0.970  0.020  1.090
 1L2  CBV  HBVA  single  0.970  0.020  1.090
 1L2  CBW  CBX   single  1.523  0.020  1.523
 1L2  CBW  HBW   single  0.970  0.020  1.090
 1L2  CBW  HBWA  single  0.970  0.020  1.090
 1L2  CBX  CBZ   single  1.524  0.020  1.524
 1L2  CBX  HBX   single  0.970  0.020  1.090
 1L2  CBX  HBXA  single  0.970  0.020  1.090
 1L2  CBZ  CCA   single  1.522  0.020  1.522
 1L2  CBZ  HBZ   single  0.970  0.020  1.090
 1L2  CBZ  HBZA  single  0.970  0.020  1.090
 1L2  CCA  HCA   single  0.970  0.020  1.090
 1L2  CCA  HCAA  single  0.970  0.020  1.090
 1L2  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
 1L2  H1    C1   O5    105.11  3.000
 1L2  H1    C1   C2    110.26  3.000
 1L2  O5    C1   C2    109.88  3.000
 1L2  H1    C1   O1    111.28  3.000
 1L2  C2    C1   O1    107.92  3.000
 1L2  O5    C1   O1    112.39  3.000
 1L2  CAL   O1   C1    115.73  3.000
 1L2  H2    C2   C3    108.49  3.000
 1L2  H2    C2   O2    110.67  3.000
 1L2  C3    C2   O2    108.02  3.000
 1L2  H2    C2   C1    106.92  3.000
 1L2  O2    C2   C1    112.83  3.000
 1L2  C3    C2   C1    109.83  3.000
 1L2  HO2   O2   C2    109.05  3.000
 1L2  H3    C3   C4    107.75  3.000
 1L2  H3    C3   O3    110.73  3.000
 1L2  C4    C3   O3    107.93  3.000
 1L2  H3    C3   C2    108.81  3.000
 1L2  O3    C3   C2    111.75  3.000
 1L2  C4    C3   C2    109.78  3.000
 1L2  HO3   O3   C3    108.15  3.000
 1L2  H4    C4   C5    107.59  3.000
 1L2  H4    C4   O4    111.00  3.000
 1L2  C5    C4   O4    109.32  3.000
 1L2  H4    C4   C3    108.39  3.000
 1L2  O4    C4   C3    111.79  3.000
 1L2  C5    C4   C3    108.63  3.000
 1L2  HO4   O4   C4    107.86  3.000
 1L2  H5    C5   C6    107.70  3.000
 1L2  H5    C5   O5    110.30  3.000
 1L2  C6    C5   O5    107.85  3.000
 1L2  H5    C5   C4    106.73  3.000
 1L2  O5    C5   C4    111.34  3.000
 1L2  C6    C5   C4    112.85  3.000
 1L2  C5    O5   C1    114.46  3.000
 1L2  H6A   C6   H6    107.16  3.000
 1L2  H6A   C6   O6    111.59  3.000
 1L2  H6    C6   O6    111.78  3.000
 1L2  H6A   C6   C5    110.26  3.000
 1L2  H6    C6   C5    107.78  3.000
 1L2  O6    C6   C5    108.22  3.000
 1L2  HO6   O6   C6    108.05  3.000
 1L2  H54A  C54  H54   106.03  3.000
 1L2  H54A  C54  CBE   109.30  3.000
 1L2  H54   C54  CBE   109.28  3.000
 1L2  H54A  C54  C55   109.65  3.000
 1L2  H54   C54  C55   109.61  3.000
 1L2  CBE   C54  C55   112.75  3.000
 1L2  H55B  C55  H55A  107.68  3.000
 1L2  H55B  C55  H55   107.45  3.000
 1L2  H55A  C55  H55   107.67  3.000
 1L2  H55B  C55  C54   111.00  3.000
 1L2  H55A  C55  C54   111.74  3.000
 1L2  H55   C55  C54   111.11  3.000
 1L2  HALA  CAL  HAL   107.08  3.000
 1L2  HALA  CAL  CAM   107.97  3.000
 1L2  HAL   CAL  CAM   108.48  3.000
 1L2  HALA  CAL  O1    110.67  3.000
 1L2  HAL   CAL  O1    111.77  3.000
 1L2  CAM   CAL  O1    110.72  3.000
 1L2  HAM   CAM  CBF   106.03  3.000
 1L2  HAM   CAM  OAN   110.32  3.000
 1L2  CBF   CAM  OAN   107.40  3.000
 1L2  HAM   CAM  CAL   106.56  3.000
 1L2  CBF   CAM  CAL   115.29  3.000
 1L2  OAN   CAM  CAL   111.09  3.000
 1L2  CAO   OAN  CAM   119.26  3.000
 1L2  CAQ   CAO  OAP   125.52  3.000
 1L2  CAQ   CAO  OAN   111.00  3.000
 1L2  OAP   CAO  OAN   123.47  3.000
 1L2  HAQA  CAQ  HAQ   105.67  3.000
 1L2  HAQA  CAQ  CAR   110.33  3.000
 1L2  HAQ   CAQ  CAR   110.54  3.000
 1L2  HAQA  CAQ  CAO   108.11  3.000
 1L2  HAQ   CAQ  CAO   107.95  3.000
 1L2  CAR   CAQ  CAO   113.88  3.000
 1L2  HARA  CAR  HAR   106.56  3.000
 1L2  HARA  CAR  CAS   109.38  3.000
 1L2  HAR   CAR  CAS   109.46  3.000
 1L2  HARA  CAR  CAQ   110.00  3.000
 1L2  HAR   CAR  CAQ   109.56  3.000
 1L2  CAS   CAR  CAQ   111.74  3.000
 1L2  HASA  CAS  HAS   106.11  3.000
 1L2  HASA  CAS  CAT   109.46  3.000
 1L2  HAS   CAS  CAT   109.31  3.000
 1L2  HASA  CAS  CAR   109.38  3.000
 1L2  HAS   CAS  CAR   109.46  3.000
 1L2  CAT   CAS  CAR   112.90  3.000
 1L2  HATA  CAT  HAT   106.11  3.000
 1L2  HATA  CAT  CAU   109.30  3.000
 1L2  HAT   CAT  CAU   109.34  3.000
 1L2  HATA  CAT  CAS   109.34  3.000
 1L2  HAT   CAT  CAS   109.32  3.000
 1L2  CAU   CAT  CAS   113.18  3.000
 1L2  HAUA  CAU  HAU   106.10  3.000
 1L2  HAUA  CAU  CAV   109.51  3.000
 1L2  HAU   CAU  CAV   109.20  3.000
 1L2  HAUA  CAU  CAT   109.38  3.000
 1L2  HAU   CAU  CAT   109.33  3.000
 1L2  CAV   CAU  CAT   113.08  3.000
 1L2  HAVA  CAV  HAV   106.20  3.000
 1L2  HAVA  CAV  CAW   109.11  3.000
 1L2  HAV   CAV  CAW   109.33  3.000
 1L2  HAVA  CAV  CAU   109.53  3.000
 1L2  HAV   CAV  CAU   109.48  3.000
 1L2  CAW   CAV  CAU   112.96  3.000
 1L2  HAWA  CAW  HAW   106.25  3.000
 1L2  HAWA  CAW  CAX   109.24  3.000
 1L2  HAW   CAW  CAX   111.07  3.000
 1L2  HAWA  CAW  CAV   108.61  3.000
 1L2  HAW   CAW  CAV   109.44  3.000
 1L2  CAX   CAW  CAV   112.04  3.000
 1L2  HAX   CAX  CAY   117.44  3.000
 1L2  HAX   CAX  CAW   114.94  3.000
 1L2  CAY   CAX  CAW   127.61  3.000
 1L2  HAY   CAY  CAZ   114.86  3.000
 1L2  HAY   CAY  CAX   117.46  3.000
 1L2  CAZ   CAY  CAX   127.66  3.000
 1L2  HAZA  CAZ  HAZ   106.25  3.000
 1L2  HAZA  CAZ  CBA   109.43  3.000
 1L2  HAZ   CAZ  CBA   108.56  3.000
 1L2  HAZA  CAZ  CAY   111.28  3.000
 1L2  HAZ   CAZ  CAY   109.20  3.000
 1L2  CBA   CAZ  CAY   111.93  3.000
 1L2  HBAA  CBA  HBA   106.11  3.000
 1L2  HBAA  CBA  CBB   109.42  3.000
 1L2  HBA   CBA  CBB   109.56  3.000
 1L2  HBAA  CBA  CAZ   109.33  3.000
 1L2  HBA   CBA  CAZ   109.11  3.000
 1L2  CBB   CBA  CAZ   113.06  3.000
 1L2  HBBA  CBB  HBB   106.03  3.000
 1L2  HBBA  CBB  CBC   109.41  3.000
 1L2  HBB   CBB  CBC   109.36  3.000
 1L2  HBBA  CBB  CBA   109.37  3.000
 1L2  HBB   CBB  CBA   109.47  3.000
 1L2  CBC   CBB  CBA   112.97  3.000
 1L2  HBCA  CBC  HBC   105.97  3.000
 1L2  HBCA  CBC  CBD   109.33  3.000
 1L2  HBC   CBC  CBD   109.33  3.000
 1L2  HBCA  CBC  CBB   109.27  3.000
 1L2  HBC   CBC  CBB   109.27  3.000
 1L2  CBD   CBC  CBB   113.40  3.000
 1L2  HBDA  CBD  HBD   105.99  3.000
 1L2  HBDA  CBD  CBE   109.36  3.000
 1L2  HBD   CBD  CBE   109.32  3.000
 1L2  HBDA  CBD  CBC   109.35  3.000
 1L2  HBD   CBD  CBC   109.44  3.000
 1L2  CBE   CBD  CBC   113.13  3.000
 1L2  HBEA  CBE  HBE   105.94  3.000
 1L2  HBEA  CBE  CBD   109.29  3.000
 1L2  HBE   CBE  CBD   109.33  3.000
 1L2  HBEA  CBE  C54   109.29  3.000
 1L2  HBE   CBE  C54   109.28  3.000
 1L2  CBD   CBE  C54   113.43  3.000
 1L2  HBFA  CBF  HBF   107.73  3.000
 1L2  HBFA  CBF  OBG   111.34  3.000
 1L2  HBF   CBF  OBG   109.93  3.000
 1L2  HBFA  CBF  CAM   108.52  3.000
 1L2  HBF   CBF  CAM   109.89  3.000
 1L2  OBG   CBF  CAM   109.40  3.000
 1L2  CBH   OBG  CBF   119.03  3.000
 1L2  CBJ   CBH  OBI   125.39  3.000
 1L2  CBJ   CBH  OBG   111.04  3.000
 1L2  OBI   CBH  OBG   123.54  3.000
 1L2  HBJA  CBJ  HBJ   105.38  3.000
 1L2  HBJA  CBJ  CBK   110.93  3.000
 1L2  HBJ   CBJ  CBK   109.76  3.000
 1L2  HBJA  CBJ  CBH   109.48  3.000
 1L2  HBJ   CBJ  CBH   106.04  3.000
 1L2  CBK   CBJ  CBH   114.74  3.000
 1L2  HBKA  CBK  HBK   106.59  3.000
 1L2  HBKA  CBK  CBL   109.35  3.000
 1L2  HBK   CBK  CBL   109.85  3.000
 1L2  HBKA  CBK  CBJ   109.89  3.000
 1L2  HBK   CBK  CBJ   110.01  3.000
 1L2  CBL   CBK  CBJ   111.05  3.000
 1L2  HBLA  CBL  HBL   105.95  3.000
 1L2  HBLA  CBL  CBM   109.57  3.000
 1L2  HBL   CBL  CBM   108.96  3.000
 1L2  HBLA  CBL  CBK   109.61  3.000
 1L2  HBL   CBL  CBK   108.99  3.000
 1L2  CBM   CBL  CBK   113.48  3.000
 1L2  HBMA  CBM  HBM   106.13  3.000
 1L2  HBMA  CBM  CBN   109.33  3.000
 1L2  HBM   CBM  CBN   109.59  3.000
 1L2  HBMA  CBM  CBL   109.23  3.000
 1L2  HBM   CBM  CBL   109.62  3.000
 1L2  CBN   CBM  CBL   112.72  3.000
 1L2  HBNA  CBN  HBN   105.99  3.000
 1L2  HBNA  CBN  CBO   109.58  3.000
 1L2  HBN   CBN  CBO   109.09  3.000
 1L2  HBNA  CBN  CBM   109.45  3.000
 1L2  HBN   CBN  CBM   109.09  3.000
 1L2  CBO   CBN  CBM   113.38  3.000
 1L2  HBOA  CBO  HBO   106.16  3.000
 1L2  HBOA  CBO  CBP   109.18  3.000
 1L2  HBO   CBO  CBP   109.35  3.000
 1L2  HBOA  CBO  CBN   109.47  3.000
 1L2  HBO   CBO  CBN   109.68  3.000
 1L2  CBP   CBO  CBN   112.77  3.000
 1L2  HBPA  CBP  HBP   106.25  3.000
 1L2  HBPA  CBP  CBQ   109.31  3.000
 1L2  HBP   CBP  CBQ   111.40  3.000
 1L2  HBPA  CBP  CBO   108.61  3.000
 1L2  HBP   CBP  CBO   109.23  3.000
 1L2  CBQ   CBP  CBO   111.86  3.000
 1L2  HBQ   CBQ  CBR   117.09  3.000
 1L2  HBQ   CBQ  CBP   114.84  3.000
 1L2  CBR   CBQ  CBP   128.04  3.000
 1L2  HBR   CBR  CBS   114.61  3.000
 1L2  HBR   CBR  CBQ   117.60  3.000
 1L2  CBS   CBR  CBQ   127.78  3.000
 1L2  HBSA  CBS  HBS   106.49  3.000
 1L2  HBSA  CBS  CBT   109.33  3.000
 1L2  HBS   CBS  CBT   110.63  3.000
 1L2  HBSA  CBS  CBR   110.71  3.000
 1L2  HBS   CBS  CBR   109.22  3.000
 1L2  CBT   CBS  CBR   110.40  3.000
 1L2  HBT   CBT  CBU   117.75  3.000
 1L2  HBT   CBT  CBS   114.78  3.000
 1L2  CBU   CBT  CBS   127.45  3.000
 1L2  HBU   CBU  CBV   114.86  3.000
 1L2  HBU   CBU  CBT   117.21  3.000
 1L2  CBV   CBU  CBT   127.93  3.000
 1L2  HBVA  CBV  HBV   106.07  3.000
 1L2  HBVA  CBV  CBW   109.49  3.000
 1L2  HBV   CBV  CBW   108.60  3.000
 1L2  HBVA  CBV  CBU   111.32  3.000
 1L2  HBV   CBV  CBU   109.15  3.000
 1L2  CBW   CBV  CBU   111.99  3.000
 1L2  HBWA  CBW  HBW   106.17  3.000
 1L2  HBWA  CBW  CBX   109.71  3.000
 1L2  HBW   CBW  CBX   109.37  3.000
 1L2  HBWA  CBW  CBV   109.18  3.000
 1L2  HBW   CBW  CBV   109.28  3.000
 1L2  CBX   CBW  CBV   112.91  3.000
 1L2  HBXA  CBX  HBX   106.05  3.000
 1L2  HBXA  CBX  CBZ   109.27  3.000
 1L2  HBX   CBX  CBZ   109.29  3.000
 1L2  HBXA  CBX  CBW   109.19  3.000
 1L2  HBX   CBX  CBW   109.57  3.000
 1L2  CBZ   CBX  CBW   113.22  3.000
 1L2  HBZA  CBZ  HBZ   106.09  3.000
 1L2  HBZA  CBZ  CCA   109.64  3.000
 1L2  HBZ   CBZ  CCA   109.55  3.000
 1L2  HBZA  CBZ  CBX   109.20  3.000
 1L2  HBZ   CBZ  CBX   109.30  3.000
 1L2  CCA   CBZ  CBX   112.85  3.000
 1L2  HCAB  CCA  HCAA  107.49  3.000
 1L2  HCAB  CCA  HCA   107.62  3.000
 1L2  HCAA  CCA  HCA   107.56  3.000
 1L2  HCAB  CCA  CBZ   111.15  3.000
 1L2  HCAA  CCA  CBZ   111.20  3.000
 1L2  HCA   CCA  CBZ   111.61  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
 1L2  Var_01  CAM  CAL  O1   C1   -154.73  30.0  3
 1L2  Var_02  CAZ  CAY  CAX  CAW     2.64   0.0  2
 1L2  Var_03  CBS  CBR  CBQ  CBP     2.65   0.0  2
 1L2  Var_04  CBV  CBU  CBT  CBS     2.71   0.0  2
 1L2  Var_05  CBC  CBD  CBE  C54  -179.59  30.0  3
 1L2  Var_06  CBD  CBE  C54  C55   179.98  30.0  3
 1L2  Var_07  OAP  CAO  OAN  CAM    -0.64  30.0  3
 1L2  Var_08  CAR  CAQ  CAO  OAN   179.37  30.0  3
 1L2  Var_09  CAS  CAR  CAQ  CAO  -179.58  30.0  3
 1L2  Var_10  CAT  CAS  CAR  CAQ  -179.99  30.0  3
 1L2  Var_11  CAU  CAT  CAS  CAR   179.71  30.0  3
 1L2  Var_12  CAV  CAU  CAT  CAS  -178.79  30.0  3
 1L2  Var_13  CAW  CAV  CAU  CAT  -179.39  30.0  3
 1L2  Var_14  CAX  CAW  CAV  CAU   179.71  30.0  3
 1L2  Var_15  CAY  CAX  CAW  CAV   117.29  30.0  3
 1L2  Var_16  CBA  CAZ  CAY  CAX   115.90  30.0  1
 1L2  Var_17  CBB  CBA  CAZ  CAY   178.13  30.0  3
 1L2  Var_18  CBC  CBB  CBA  CAZ  -179.39  30.0  1
 1L2  Var_19  CBD  CBC  CBB  CBA  -179.31  30.0  1
 1L2  Var_20  CBE  CBD  CBC  CBB  -179.71  30.0  1
 1L2  Var_21  OBI  CBH  OBG  CBF    -9.14  30.0  3
 1L2  Var_22  CBK  CBJ  CBH  OBG   165.32  30.0  3
 1L2  Var_23  CBL  CBK  CBJ  CBH   175.24  30.0  3
 1L2  Var_24  CBM  CBL  CBK  CBJ  -178.20  30.0  3
 1L2  Var_25  CBN  CBM  CBL  CBK   178.66  30.0  3
 1L2  Var_26  CBO  CBN  CBM  CBL  -176.56  30.0  3
 1L2  Var_27  CBP  CBO  CBN  CBM  -179.88  30.0  3
 1L2  Var_28  CBQ  CBP  CBO  CBN  -179.56  30.0  3
 1L2  Var_29  CBR  CBQ  CBP  CBO   118.95  30.0  3
 1L2  Var_30  CBT  CBS  CBR  CBQ   121.35  30.0  3
 1L2  Var_31  CBU  CBT  CBS  CBR   113.49  30.0  3
 1L2  Var_32  CBW  CBV  CBU  CBT   125.48  30.0  1
 1L2  Var_33  CBX  CBW  CBV  CBU  -177.42  30.0  3
 1L2  Var_34  CBZ  CBX  CBW  CBV  -177.30  30.0  3
 1L2  Var_35  CCA  CBZ  CBX  CBW  -177.78  30.0  3
 1L2  Var_36  H55  C55  C54  CBE    60.53  30.0  3
 1L2  Var_37  HBF  CBF  OBG  CBH    82.29  30.0  1
 1L2  Var_38  HCA  CCA  CBZ  CBX  -179.37  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
 1L2  chir_01  C1   O5   O1   C2   positiv
 1L2  chir_02  C2   O2   C1   C3   negativ
 1L2  chir_03  C3   O3   C2   C4   positiv
 1L2  chir_04  C4   O4   C5   C3   negativ
 1L2  chir_05  C5   O5   C4   C6   negativ
 1L2  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
 1L2  plan-1  OAN  0.020
 1L2  plan-1  CAO  0.020
 1L2  plan-1  OAP  0.020
 1L2  plan-1  CAQ  0.020
 1L2  plan-2  CAW  0.020
 1L2  plan-2  CAX  0.020
 1L2  plan-2  CAY  0.020
 1L2  plan-2  CAZ  0.020
 1L2  plan-2  HAX  0.020
 1L2  plan-2  HAY  0.020
 1L2  plan-3  OBG  0.020
 1L2  plan-3  CBH  0.020
 1L2  plan-3  OBI  0.020
 1L2  plan-3  CBJ  0.020
 1L2  plan-4  CBP  0.020
 1L2  plan-4  CBQ  0.020
 1L2  plan-4  CBR  0.020
 1L2  plan-4  CBS  0.020
 1L2  plan-4  HBQ  0.020
 1L2  plan-4  HBR  0.020
 1L2  plan-5  CBS  0.020
 1L2  plan-5  CBT  0.020
 1L2  plan-5  CBU  0.020
 1L2  plan-5  CBV  0.020
 1L2  plan-5  HBT  0.020
 1L2  plan-5  HBU  0.020

