# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 15:24:21 2020
#   Inital geometry file: a 215 line input string
#   Ligand name: (3R,3aS,4R,6aR)-4-[2-(methylamino)-2-oxoethoxy]hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[(2Z)-2-(methylimino)-2,3-dihydro-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)CO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc5NC(Oc5c4)=NC)[C@H]12
#
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
 J5L  J5L  '(3R,3aS,4R,6aR)-4-[2-(methylamino)-2-oxoethoxy]hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[(2Z)-2-(methylimino)-2,3-dihydro-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate'  ligand  91  48  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_J5L
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
 J5L  CAA   C  CH3   0  -0.512  -5.0374   5.5461   0.4344
 J5L  CAB   C  CH3   0  -0.556  11.3688   0.5438   0.2474
 J5L  CAC   C  CH3   0  -0.653   4.8087  -3.2683   2.6409
 J5L  CAD   C  CH3   0  -0.656   4.7144  -2.5748   0.2214
 J5L  OAE   O  O     0  -0.475  -5.3396   3.1263  -0.9200
 J5L  OAF   O  O     0  -0.501  -2.6692  -2.8754  -0.8222
 J5L  OAG   O  OS    0  -0.644   3.9468   1.2515   2.5871
 J5L  OAH   O  OS    0  -0.659   2.5871   2.0505   0.6221
 J5L  OAI   O  OH1   0  -0.669   0.1367   0.5503   1.4280
 J5L  CAL   C  CR16  0  -0.271  -4.1784  -0.4881  -3.9511
 J5L  CAM   C  CR16  0  -0.232  -4.2823   0.3468  -2.8471
 J5L  CAN   C  CR16  0  -0.244  -2.9510  -1.0585  -4.2676
 J5L  CAO   C  CR16  0  -0.312  -3.1656   0.6013  -2.0628
 J5L  CAP   C  CR16  0  -0.292  -1.8408  -0.8072  -3.4743
 J5L  CAQ   C  CR16  0  -0.252   4.8292   1.2274  -1.1802
 J5L  CAR   C  CR16  0  -0.297   5.9387   1.1890  -2.0177
 J5L  CAS   C  CR16  0  -0.345   6.2181   0.9572   0.8081
 J5L  CAT   C  CH2   0  -0.255  -6.1031   1.9793   1.0622
 J5L  CAU   C  CH2   0  -0.200  -7.9705  -0.4403   1.3969
 J5L  CAV   C  CH2   0  -0.215  -5.6093  -3.4010   1.0018
 J5L  CAW   C  CH2   0  -0.552  -0.7552   0.2214  -1.4497
 J5L  CAX   C  CH2   0  -0.273   3.2333  -1.4786   1.9626
 J5L  CAY   C  CH2   0  -0.364   1.7997  -0.6388   0.0779
 J5L  NAZ   N  NR15  0  -0.739   8.4492   0.9572  -1.9070
 J5L  NBA   N  NH1   0  -0.624  -5.5181   4.3038   0.9912
 J5L  NBC   N  NH1   0  -0.661  -1.9545  -1.0221   0.2959
 J5L  OBD   O  O2    0  -0.469  -6.2746   0.8966   0.2007
 J5L  OBE   O  O2    0  -0.501  -8.2000  -1.8321   1.4433
 J5L  OBF   O  O2    0  -0.492  -6.9755  -3.6356   0.7151
 J5L  OBG   O  O2    0  -0.488  -4.0830  -1.5922   0.3789
 J5L  OBH   O  O     0  -0.474   8.6058   0.7856   0.2882
 J5L  CBI   C  C     0   0.492  -5.6192   3.1817   0.2656
 J5L  CBJ   C  C     0   0.770  -2.8806  -1.9086  -0.1242
 J5L  CBK   C  CR6   0   0.137  -1.9344   0.0226  -2.3596
 J5L  CBL   C  CR6   0  -0.197   4.9682   1.1038   0.1978
 J5L  CBM   C  CR5   0   0.655   9.3409   0.8065  -0.8712
 J5L  CBN   C  CR56  0   0.354   7.1750   1.0302  -1.4213
 J5L  CBO   C  CR56  0   0.337   7.2917   0.9193  -0.0377
 J5L  CBP   C  CH1   0  -0.260   4.5910  -2.1145   1.6680
 J5L  CBQ   C  CH1   0   0.040   0.3994  -0.6175   0.6913
 J5L  CBR   C  CH1   0  -0.085  -0.6789  -0.8773  -0.3702
 J5L  CBS   C  CH1   0   0.061  -6.5393  -0.3072   0.8662
 J5L  CBT   C  CH1   0   0.039  -5.2061  -2.3470  -0.0262
 J5L  CBV   C  CH1   0   0.340  -7.5720  -2.4348   0.3358
 J5L  CBW   C  CH1   0  -0.476  -6.4581  -1.4748  -0.1159
 J5L  SBX   S  S     0   1.387   3.5154   1.0870   1.2082
 J5L  HAA   H  HCH3  0   0.237  -4.0047   5.4651   0.0924
 J5L  HAAA  H  HCH3  0   0.239  -5.6505   5.8734  -0.4053
 J5L  HAAB  H  HCH3  0   0.251  -5.0827   6.3082   1.2066
 J5L  HAB   H  HCH3  0   0.234  12.4238   0.5031  -0.0180
 J5L  HABA  H  HCH3  0   0.226  11.2412   1.3701   0.9526
 J5L  HABB  H  HCH3  0   0.227  11.1319  -0.3802   0.7829
 J5L  HAC   H  HCH3  0   0.234   5.7874  -3.7251   2.4916
 J5L  HACA  H  HCH3  0   0.230   4.7537  -2.9329   3.6781
 J5L  HACB  H  HCH3  0   0.219   4.0543  -4.0460   2.5013
 J5L  HAD   H  HCH3  0   0.217   3.9599  -3.3276  -0.0199
 J5L  HADA  H  HCH3  0   0.231   4.6033  -1.7477  -0.4818
 J5L  HADB  H  HCH3  0   0.236   5.6940  -3.0208   0.0437
 J5L  HOAI  H  HOH1  0   0.445   0.5439   1.3087   0.9940
 J5L  HAL   H  HCR6  0   0.247  -5.0457  -0.6883  -4.5676
 J5L  HAM   H  HCR6  0   0.249  -5.2262   0.8039  -2.5806
 J5L  HAN   H  HCR6  0   0.248  -2.8596  -1.7039  -5.1323
 J5L  HAO   H  HCR6  0   0.245  -3.2626   1.2646  -1.2124
 J5L  HAP   H  HCR6  0   0.241  -0.8890  -1.2637  -3.7222
 J5L  HAR   H  HCR6  0   0.289   5.8301   1.2867  -3.0884
 J5L  HAS   H  HCR6  0   0.306   6.3348   0.8821   1.8802
 J5L  HAT   H  HCH2  0   0.241  -7.0314   2.2509   1.5839
 J5L  HATA  H  HCH2  0   0.242  -5.3597   1.7599   1.8428
 J5L  HAU   H  HCH2  0   0.216  -8.6689   0.0665   0.7170
 J5L  HAUA  H  HCH2  0   0.247  -8.1133  -0.0364   2.3996
 J5L  HAV   H  HCH2  0   0.224  -5.4574  -3.0277   2.0229
 J5L  HAVA  H  HCH2  0   0.251  -5.0654  -4.3398   0.8975
 J5L  HAW   H  HCH2  0   0.260   0.1669   0.2194  -2.0352
 J5L  HAWA  H  HCH2  0   0.248  -0.8264   1.2007  -0.9672
 J5L  HAX   H  HCH2  0   0.256   2.4558  -2.2404   1.8686
 J5L  HAXA  H  HCH2  0   0.266   3.1967  -1.1384   2.9982
 J5L  HAY   H  HCH2  0   0.280   1.9756  -1.6172  -0.3734
 J5L  HAYA  H  HCH2  0   0.269   1.8839   0.0820  -0.7353
 J5L  HNAZ  H  HNR5  0   0.430   8.7298   1.0062  -2.8731
 J5L  HNBA  H  HNH1  0   0.406  -5.7580   4.2826   1.9687
 J5L  HNBC  H  HNH1  0   0.390  -2.2877  -0.2139   0.8014
 J5L  HBP   H  HCH1  0   0.233   5.3718  -1.3709   1.8556
 J5L  HBQ   H  HCH1  0   0.249   0.3305  -1.4460   1.4053
 J5L  HBR   H  HCH1  0   0.269  -0.4483  -1.8309  -0.8486
 J5L  HBS   H  HCH1  0   0.231  -5.8373  -0.4380   1.7009
 J5L  HBT   H  HCH1  0   0.275  -5.0182  -2.8186  -0.9920
 J5L  HBV   H  HCH1  0   0.234  -8.3126  -2.6615  -0.4377
 J5L  HBW   H  HCH1  0   0.293  -6.6232  -1.1080  -1.1301
 J5L  NBU   N  N     0  -0.588   2.8377  -0.3939   1.0662
 J5L  HAQ   H  HCR6  0   0.285   3.8536   1.3663  -1.6255
 J5L  NBB   N  N     0  -0.475  10.5866   0.7048  -0.9581

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
 J5L  CAA  NBA   single    1.444  0.020  1.444
 J5L  CAB  NBB   single    1.446  0.020  1.446
 J5L  CAC  CBP   single    1.525  0.020  1.525
 J5L  CAD  CBP   single    1.523  0.020  1.523
 J5L  OAE  CBI   double    1.219  0.020  1.219
 J5L  OAF  CBJ   double    1.211  0.020  1.211
 J5L  OAG  SBX   double    1.454  0.020  1.454
 J5L  OAH  SBX   double    1.461  0.020  1.461
 J5L  OAI  CBQ   single    1.406  0.020  1.406
 J5L  CAL  CAM   aromatic  1.388  0.020  1.388
 J5L  CAL  CAN   aromatic  1.390  0.020  1.390
 J5L  CAM  CAO   aromatic  1.388  0.020  1.388
 J5L  CAN  CAP   aromatic  1.387  0.020  1.387
 J5L  CAO  CBK   aromatic  1.392  0.020  1.392
 J5L  CAP  CBK   aromatic  1.393  0.020  1.393
 J5L  CAQ  CAR   aromatic  1.391  0.020  1.391
 J5L  CAQ  CBL   aromatic  1.390  0.020  1.390
 J5L  CAR  CBN   aromatic  1.382  0.020  1.382
 J5L  CAS  CBL   aromatic  1.399  0.020  1.399
 J5L  CAS  CBO   aromatic  1.367  0.020  1.367
 J5L  CAT  OBD   single    1.394  0.020  1.394
 J5L  CAT  CBI   single    1.521  0.020  1.521
 J5L  CAU  OBE   single    1.411  0.020  1.411
 J5L  CAU  CBS   single    1.532  0.020  1.532
 J5L  CAV  OBF   single    1.415  0.020  1.415
 J5L  CAV  CBT   single    1.527  0.020  1.527
 J5L  CAW  CBK   single    1.503  0.020  1.503
 J5L  CAW  CBR   single    1.542  0.020  1.542
 J5L  CAX  CBP   single    1.528  0.020  1.528
 J5L  CAX  NBU   single    1.462  0.020  1.462
 J5L  CAY  CBQ   single    1.529  0.020  1.529
 J5L  CAY  NBU   single    1.454  0.020  1.454
 J5L  NAZ  CBM   single    1.375  0.020  1.375
 J5L  NAZ  CBN   single    1.366  0.020  1.366
 J5L  NBA  CBI   single    1.340  0.020  1.340
 J5L  NBB  CBM   double    1.253  0.020  1.253
 J5L  NBC  CBJ   single    1.349  0.020  1.349
 J5L  NBC  CBR   single    1.446  0.020  1.446
 J5L  OBD  CBS   single    1.401  0.020  1.401
 J5L  OBE  CBV   single    1.409  0.020  1.409
 J5L  OBF  CBV   single    1.393  0.020  1.393
 J5L  OBG  CBJ   single    1.341  0.020  1.341
 J5L  OBG  CBT   single    1.413  0.020  1.413
 J5L  OBH  CBM   single    1.373  0.020  1.373
 J5L  OBH  CBO   single    1.361  0.020  1.361
 J5L  CBL  SBX   single    1.770  0.020  1.770
 J5L  CBN  CBO   aromatic  1.393  0.020  1.393
 J5L  CBQ  CBR   single    1.535  0.020  1.535
 J5L  CBS  CBW   single    1.528  0.020  1.528
 J5L  CBT  CBW   single    1.528  0.020  1.528
 J5L  NBU  SBX   single    1.635  0.020  1.635
 J5L  CBV  CBW   single    1.538  0.020  1.538
 J5L  CAA  HAA   single    0.970  0.020  1.090
 J5L  CAA  HAAA  single    0.970  0.020  1.090
 J5L  CAA  HAAB  single    0.970  0.020  1.090
 J5L  CAB  HAB   single    0.970  0.020  1.090
 J5L  CAB  HABA  single    0.970  0.020  1.090
 J5L  CAB  HABB  single    0.970  0.020  1.090
 J5L  CAC  HAC   single    0.970  0.020  1.090
 J5L  CAC  HACA  single    0.970  0.020  1.090
 J5L  CAC  HACB  single    0.970  0.020  1.090
 J5L  CAD  HAD   single    0.970  0.020  1.090
 J5L  CAD  HADA  single    0.970  0.020  1.090
 J5L  CAD  HADB  single    0.970  0.020  1.090
 J5L  OAI  HOAI  single    0.850  0.020  0.980
 J5L  CAL  HAL   single    0.930  0.020  1.080
 J5L  CAM  HAM   single    0.930  0.020  1.080
 J5L  CAN  HAN   single    0.930  0.020  1.080
 J5L  CAO  HAO   single    0.930  0.020  1.080
 J5L  CAP  HAP   single    0.930  0.020  1.080
 J5L  CAQ  HAQ   single    0.930  0.020  1.080
 J5L  CAR  HAR   single    0.930  0.020  1.080
 J5L  CAS  HAS   single    0.930  0.020  1.080
 J5L  CAT  HAT   single    0.970  0.020  1.090
 J5L  CAT  HATA  single    0.970  0.020  1.090
 J5L  CAU  HAU   single    0.970  0.020  1.090
 J5L  CAU  HAUA  single    0.970  0.020  1.090
 J5L  CAV  HAV   single    0.970  0.020  1.090
 J5L  CAV  HAVA  single    0.970  0.020  1.090
 J5L  CAW  HAW   single    0.970  0.020  1.090
 J5L  CAW  HAWA  single    0.970  0.020  1.090
 J5L  CAX  HAX   single    0.970  0.020  1.090
 J5L  CAX  HAXA  single    0.970  0.020  1.090
 J5L  CAY  HAY   single    0.970  0.020  1.090
 J5L  CAY  HAYA  single    0.970  0.020  1.090
 J5L  NAZ  HNAZ  single    0.860  0.020  1.020
 J5L  NBA  HNBA  single    0.860  0.020  1.020
 J5L  NBC  HNBC  single    0.890  0.020  1.040
 J5L  CBP  HBP   single    0.970  0.020  1.090
 J5L  CBQ  HBQ   single    0.970  0.020  1.090
 J5L  CBR  HBR   single    0.970  0.020  1.090
 J5L  CBS  HBS   single    0.970  0.020  1.090
 J5L  CBT  HBT   single    0.970  0.020  1.090
 J5L  CBV  HBV   single    0.970  0.020  1.090
 J5L  CBW  HBW   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
 J5L  HAAB  CAA  HAAA  108.28  3.000
 J5L  HAAB  CAA  HAA   108.33  3.000
 J5L  HAAA  CAA  HAA   108.26  3.000
 J5L  HAAB  CAA  NBA   108.41  3.000
 J5L  HAAA  CAA  NBA   111.60  3.000
 J5L  HAA   CAA  NBA   111.85  3.000
 J5L  HABB  CAB  HABA  107.29  3.000
 J5L  HABB  CAB  HAB   107.31  3.000
 J5L  HABA  CAB  HAB   107.36  3.000
 J5L  HABB  CAB  NBB   112.65  3.000
 J5L  HABA  CAB  NBB   112.97  3.000
 J5L  HAB   CAB  NBB   108.98  3.000
 J5L  HACB  CAC  HACA  107.79  3.000
 J5L  HACB  CAC  HAC   107.71  3.000
 J5L  HACA  CAC  HAC   107.71  3.000
 J5L  HACB  CAC  CBP   111.01  3.000
 J5L  HACA  CAC  CBP   111.50  3.000
 J5L  HAC   CAC  CBP   110.96  3.000
 J5L  HADB  CAD  HADA  107.24  3.000
 J5L  HADB  CAD  HAD   107.60  3.000
 J5L  HADA  CAD  HAD   108.03  3.000
 J5L  HADB  CAD  CBP   110.55  3.000
 J5L  HADA  CAD  CBP   112.00  3.000
 J5L  HAD   CAD  CBP   111.22  3.000
 J5L  HOAI  OAI  CBQ   109.80  3.000
 J5L  HAL   CAL  CAN   120.12  3.000
 J5L  HAL   CAL  CAM   120.27  3.000
 J5L  CAN   CAL  CAM   119.61  3.000
 J5L  HAM   CAM  CAO   119.02  3.000
 J5L  HAM   CAM  CAL   121.02  3.000
 J5L  CAO   CAM  CAL   119.96  3.000
 J5L  HAN   CAN  CAP   119.80  3.000
 J5L  HAN   CAN  CAL   120.06  3.000
 J5L  CAP   CAN  CAL   120.13  3.000
 J5L  HAO   CAO  CBK   120.08  3.000
 J5L  HAO   CAO  CAM   118.94  3.000
 J5L  CBK   CAO  CAM   120.98  3.000
 J5L  HAP   CAP  CBK   119.52  3.000
 J5L  HAP   CAP  CAN   119.70  3.000
 J5L  CBK   CAP  CAN   120.78  3.000
 J5L  HAQ   CAQ  CBL   120.65  3.000
 J5L  HAQ   CAQ  CAR   118.38  3.000
 J5L  CBL   CAQ  CAR   120.97  3.000
 J5L  HAR   CAR  CBN   121.86  3.000
 J5L  HAR   CAR  CAQ   120.94  3.000
 J5L  CBN   CAR  CAQ   117.20  3.000
 J5L  HAS   CAS  CBO   121.78  3.000
 J5L  HAS   CAS  CBL   122.45  3.000
 J5L  CBO   CAS  CBL   115.77  3.000
 J5L  HATA  CAT  HAT   106.45  3.000
 J5L  HATA  CAT  CBI   108.31  3.000
 J5L  HAT   CAT  CBI   108.78  3.000
 J5L  HATA  CAT  OBD   111.51  3.000
 J5L  HAT   CAT  OBD   112.42  3.000
 J5L  CBI   CAT  OBD   109.23  3.000
 J5L  HAUA  CAU  HAU   108.36  3.000
 J5L  HAUA  CAU  CBS   114.13  3.000
 J5L  HAU   CAU  CBS   109.84  3.000
 J5L  HAUA  CAU  OBE   108.28  3.000
 J5L  HAU   CAU  OBE   111.83  3.000
 J5L  CBS   CAU  OBE   104.41  3.000
 J5L  HAVA  CAV  HAV   108.23  3.000
 J5L  HAVA  CAV  CBT   113.49  3.000
 J5L  HAV   CAV  CBT   110.80  3.000
 J5L  HAVA  CAV  OBF   108.63  3.000
 J5L  HAV   CAV  OBF   112.23  3.000
 J5L  CBT   CAV  OBF   103.47  3.000
 J5L  HAWA  CAW  HAW   107.04  3.000
 J5L  HAWA  CAW  CBR   109.41  3.000
 J5L  HAW   CAW  CBR   109.40  3.000
 J5L  HAWA  CAW  CBK   109.54  3.000
 J5L  HAW   CAW  CBK   109.73  3.000
 J5L  CBR   CAW  CBK   111.62  3.000
 J5L  HAXA  CAX  HAX   105.98  3.000
 J5L  HAXA  CAX  NBU   109.98  3.000
 J5L  HAX   CAX  NBU   105.79  3.000
 J5L  HAXA  CAX  CBP   110.04  3.000
 J5L  HAX   CAX  CBP   109.00  3.000
 J5L  NBU   CAX  CBP   115.54  3.000
 J5L  HAYA  CAY  HAY   105.77  3.000
 J5L  HAYA  CAY  NBU   109.92  3.000
 J5L  HAY   CAY  NBU   108.48  3.000
 J5L  HAYA  CAY  CBQ   111.15  3.000
 J5L  HAY   CAY  CBQ   109.02  3.000
 J5L  NBU   CAY  CBQ   112.26  3.000
 J5L  HNAZ  NAZ  CBN   126.76  3.000
 J5L  HNAZ  NAZ  CBM   123.18  3.000
 J5L  CBN   NAZ  CBM   110.06  3.000
 J5L  HNBA  NBA  CBI   119.35  3.000
 J5L  HNBA  NBA  CAA   118.16  3.000
 J5L  CBI   NBA  CAA   122.47  3.000
 J5L  HNBC  NBC  CBR   116.19  3.000
 J5L  HNBC  NBC  CBJ   117.09  3.000
 J5L  CBR   NBC  CBJ   121.86  3.000
 J5L  CBS   OBD  CAT   113.40  3.000
 J5L  CBV   OBE  CAU   108.88  3.000
 J5L  CBV   OBF  CAV   108.99  3.000
 J5L  CBT   OBG  CBJ   118.63  3.000
 J5L  CBO   OBH  CBM   108.26  3.000
 J5L  NBA   CBI  CAT   113.72  3.000
 J5L  NBA   CBI  OAE   123.17  3.000
 J5L  CAT   CBI  OAE   123.11  3.000
 J5L  OBG   CBJ  NBC   110.09  3.000
 J5L  OBG   CBJ  OAF   124.13  3.000
 J5L  NBC   CBJ  OAF   125.75  3.000
 J5L  CAW   CBK  CAP   120.71  3.000
 J5L  CAW   CBK  CAO   120.66  3.000
 J5L  CAP   CBK  CAO   118.53  3.000
 J5L  SBX   CBL  CAS   118.91  3.000
 J5L  SBX   CBL  CAQ   118.98  3.000
 J5L  CAS   CBL  CAQ   122.08  3.000
 J5L  OBH   CBM  NBB   126.14  3.000
 J5L  OBH   CBM  NAZ   106.90  3.000
 J5L  NBB   CBM  NAZ   126.97  3.000
 J5L  CBO   CBN  NAZ   105.71  3.000
 J5L  CBO   CBN  CAR   120.85  3.000
 J5L  NAZ   CBN  CAR   133.43  3.000
 J5L  CBN   CBO  OBH   109.07  3.000
 J5L  CBN   CBO  CAS   123.12  3.000
 J5L  OBH   CBO  CAS   127.81  3.000
 J5L  HBP   CBP  CAX   108.55  3.000
 J5L  HBP   CBP  CAD   108.08  3.000
 J5L  CAX   CBP  CAD   112.39  3.000
 J5L  HBP   CBP  CAC   107.63  3.000
 J5L  CAX   CBP  CAC   108.59  3.000
 J5L  CAD   CBP  CAC   111.45  3.000
 J5L  HBQ   CBQ  CBR   106.17  3.000
 J5L  HBQ   CBQ  CAY   107.96  3.000
 J5L  CBR   CBQ  CAY   111.32  3.000
 J5L  HBQ   CBQ  OAI   105.95  3.000
 J5L  CBR   CBQ  OAI   111.82  3.000
 J5L  CAY   CBQ  OAI   113.14  3.000
 J5L  HBR   CBR  CBQ   107.60  3.000
 J5L  HBR   CBR  NBC   107.50  3.000
 J5L  CBQ   CBR  NBC   108.54  3.000
 J5L  HBR   CBR  CAW   109.03  3.000
 J5L  CBQ   CBR  CAW   113.46  3.000
 J5L  NBC   CBR  CAW   110.49  3.000
 J5L  HBS   CBS  CBW   111.32  3.000
 J5L  HBS   CBS  OBD   110.03  3.000
 J5L  CBW   CBS  OBD   109.96  3.000
 J5L  HBS   CBS  CAU   108.87  3.000
 J5L  CBW   CBS  CAU   101.88  3.000
 J5L  OBD   CBS  CAU   114.56  3.000
 J5L  HBT   CBT  CBW   109.62  3.000
 J5L  HBT   CBT  OBG   110.36  3.000
 J5L  CBW   CBT  OBG   111.30  3.000
 J5L  HBT   CBT  CAV   110.07  3.000
 J5L  CBW   CBT  CAV   102.55  3.000
 J5L  OBG   CBT  CAV   112.70  3.000
 J5L  HBV   CBV  CBW   114.31  3.000
 J5L  HBV   CBV  OBF   107.67  3.000
 J5L  CBW   CBV  OBF   107.93  3.000
 J5L  HBV   CBV  OBE   110.03  3.000
 J5L  CBW   CBV  OBE   106.66  3.000
 J5L  OBF   CBV  OBE   110.22  3.000
 J5L  HBW   CBW  CBV   111.91  3.000
 J5L  HBW   CBW  CBT   111.74  3.000
 J5L  CBV   CBW  CBT   102.69  3.000
 J5L  HBW   CBW  CBS   109.43  3.000
 J5L  CBV   CBW  CBS   104.46  3.000
 J5L  CBT   CBW  CBS   116.22  3.000
 J5L  NBU   SBX  CBL   107.42  3.000
 J5L  NBU   SBX  OAH   107.41  3.000
 J5L  CBL   SBX  OAH   106.64  3.000
 J5L  NBU   SBX  OAG   107.93  3.000
 J5L  CBL   SBX  OAG   107.26  3.000
 J5L  OAH   SBX  OAG   119.63  3.000
 J5L  SBX   NBU  CAY   120.50  3.000
 J5L  SBX   NBU  CAX   120.45  3.000
 J5L  CAY   NBU  CAX   119.01  3.000
 J5L  CBM   NBB  CAB   119.28  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
 J5L  CONST_01  CBK   CAO  CAM  CAL     0.00   0.0  0
 J5L  CONST_02  CBK   CAP  CAN  CAL     0.00   0.0  0
 J5L  CONST_03  CAP   CAN  CAL  CAM     0.00   0.0  0
 J5L  CONST_04  CAP   CBK  CAO  CAM     0.00   0.0  0
 J5L  CONST_05  CAO   CAM  CAL  CAN     0.00   0.0  0
 J5L  CONST_06  CAO   CBK  CAP  CAN     0.00   0.0  0
 J5L  CONST_07  CBO   CBN  CAR  CAQ     0.00   0.0  0
 J5L  CONST_08  CBO   CAS  CBL  CAQ     0.00   0.0  0
 J5L  CONST_09  CAS   CBL  CAQ  CAR     0.00   0.0  0
 J5L  CONST_10  CAS   CBO  CBN  CAR     0.00   0.0  0
 J5L  CONST_11  CBN   CAR  CAQ  CBL     0.00   0.0  0
 J5L  CONST_12  CBN   CBO  CAS  CBL     0.00   0.0  0
 J5L  CONST_13  CBN   NAZ  CBM  OBH     0.00   0.0  0
 J5L  CONST_14  CAW   CBK  CAO  CAM   180.00   0.0  0
 J5L  CONST_15  CAW   CBK  CAP  CAN   180.00   0.0  0
 J5L  CONST_16  SBX   CBL  CAQ  CAR   180.00   0.0  0
 J5L  CONST_17  SBX   CBL  CAS  CBO   180.00   0.0  0
 J5L  CONST_18  CBN   NAZ  CBM  NBB   180.00   0.0  0
 J5L  CONST_19  HAO   CAO  CAM  CAL   180.00   0.0  0
 J5L  CONST_20  HAP   CAP  CAN  CAL   180.00   0.0  0
 J5L  CONST_21  HAN   CAN  CAL  CAM   180.00   0.0  0
 J5L  CONST_22  HAM   CAM  CAL  CAN   180.00   0.0  0
 J5L  CONST_23  HAL   CAL  CAM  CAO   180.00   0.0  0
 J5L  CONST_24  HAS   CAS  CBL  CAQ   180.00   0.0  0
 J5L  CONST_25  HAQ   CAQ  CBL  CAS   180.00   0.0  0
 J5L  CONST_26  HAR   CAR  CBN  NAZ     0.00   0.0  0
 J5L  CONST_27  HNAZ  NAZ  CBM  OBH   180.00   0.0  0
 J5L  CONST_28  NAZ   CBM  NBB  CAB   180.00   0.0  0
 J5L  CONST_29  OBH   CBM  NBB  CAB     0.00   0.0  0
 J5L  CONST_30  OAE   CBI  NBA  CAA     0.00   0.0  0
 J5L  CONST_31  CAT   CBI  NBA  CAA   180.00   0.0  0
 J5L  CONST_32  HNBA  NBA  CBI  OAE   180.00   0.0  0
 J5L  Var_01    HAU   CAU  OBE  CBV    81.75  30.0  1
 J5L  Var_02    HAV   CAV  OBF  CBV    83.19  30.0  1
 J5L  Var_03    CAQ   CBL  SBX  OAG  -167.49  30.0  2
 J5L  Var_04    CBR   CAW  CBK  CAO    90.20  30.0  2
 J5L  Var_05    CBL   SBX  NBU  CAX    88.84  30.0  3
 J5L  Var_06    HAB   CAB  NBB  CBM  -178.31  30.0  3
 J5L  Var_07    HAT   CAT  OBD  CBS   -67.54  30.0  2
 J5L  Var_08    NBU   CAX  CBP  CAC  -176.91  30.0  2
 J5L  Var_09    OBD   CAT  CBI  OAE    -5.18  30.0  2
 J5L  Var_10    CBR   NBC  CBJ  OAF    19.98  30.0  2
 J5L  Var_11    CBQ   CAY  NBU  CAX    77.76  30.0  1
 J5L  Var_12    CBP   CAX  NBU  CAY   106.50  30.0  2
 J5L  Var_13    HAD   CAD  CBP  CAC    61.49  30.0  3
 J5L  Var_14    HAC   CAC  CBP  CAD    58.02  30.0  3
 J5L  Var_15    HAA   CAA  NBA  CBI   -62.61  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
 J5L  chir_01  CBQ  OAI  CAY  CBR  positiv
 J5L  chir_02  CBR  NBC  CAW  CBQ  negativ
 J5L  chir_03  CBS  OBD  CAU  CBW  negativ
 J5L  chir_04  CBT  OBG  CAV  CBW  negativ
 J5L  chir_05  CBV  OBE  OBF  CBW  positiv
 J5L  chir_06  CBW  CBS  CBT  CBV  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
 J5L  plan-1  CAL   0.020
 J5L  plan-1  CAM   0.020
 J5L  plan-1  CAN   0.020
 J5L  plan-1  CAO   0.020
 J5L  plan-1  CAP   0.020
 J5L  plan-1  CAW   0.020
 J5L  plan-1  CBK   0.020
 J5L  plan-1  HAL   0.020
 J5L  plan-1  HAM   0.020
 J5L  plan-1  HAN   0.020
 J5L  plan-1  HAO   0.020
 J5L  plan-1  HAP   0.020
 J5L  plan-2  CAB   0.020
 J5L  plan-2  CAQ   0.020
 J5L  plan-2  CAR   0.020
 J5L  plan-2  CAS   0.020
 J5L  plan-2  NAZ   0.020
 J5L  plan-2  OBH   0.020
 J5L  plan-2  CBL   0.020
 J5L  plan-2  CBM   0.020
 J5L  plan-2  CBN   0.020
 J5L  plan-2  CBO   0.020
 J5L  plan-2  SBX   0.020
 J5L  plan-2  HAR   0.020
 J5L  plan-2  HAS   0.020
 J5L  plan-2  HNAZ  0.020
 J5L  plan-2  HAQ   0.020
 J5L  plan-2  NBB   0.020
 J5L  plan-3  CAA   0.020
 J5L  plan-3  OAE   0.020
 J5L  plan-3  CAT   0.020
 J5L  plan-3  NBA   0.020
 J5L  plan-3  CBI   0.020
 J5L  plan-3  HNBA  0.020
 J5L  plan-4  OAF   0.020
 J5L  plan-4  NBC   0.020
 J5L  plan-4  OBG   0.020
 J5L  plan-4  CBJ   0.020

