# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 20:09:29 2020
#   Inital geometry file: a 316 line input string
#   Ligand name: (15Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracos-15-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\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
 JLS  JLS  (15Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracos-15-enamide  ligand  151  58  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JLS
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
 JLS  CAA  C  C     0   0.581    2.5407  -3.1806   1.5566
 JLS  CAB  C  CH2   0  -0.589    1.3026  -2.8542   0.7480
 JLS  CAC  C  CH2   0  -0.411    0.0347  -2.7426   1.5768
 JLS  CAD  C  CH2   0  -0.415   -1.1950  -2.5005   0.7111
 JLS  CAE  C  CH2   0  -0.412   -2.4734  -2.3466   1.5248
 JLS  CAF  C  CH2   0  -0.412   -3.7150  -2.1495   0.6650
 JLS  CAG  C  CH2   0  -0.412   -4.9897  -1.9727   1.4803
 JLS  CAH  C  CH2   0  -0.412   -6.2360  -1.7989   0.6218
 JLS  CAI  C  CH2   0  -0.412   -7.5072  -1.6043   1.4384
 JLS  CAJ  C  CH2   0  -0.412   -8.7563  -1.4423   0.5815
 JLS  CAK  C  CH2   0  -0.412  -10.0223  -1.2245   1.4002
 JLS  CAL  C  CH2   0  -0.413  -11.2738  -1.0650   0.5464
 JLS  CAM  C  CH2   0  -0.410  -12.5284  -0.8052   1.3700
 JLS  CAN  C  CH2   0  -0.491  -13.7838  -0.6339   0.5116
 JLS  CAO  C  C1    0  -0.225  -15.0025  -0.3876   1.3462
 JLS  CAP  C  C1    0  -0.203  -15.6156   0.7769   1.5551
 JLS  CAQ  C  CH2   0  -0.487  -15.2646   2.1133   0.9790
 JLS  CAR  C  CH2   0  -0.415  -16.4565   2.7923   0.3048
 JLS  CAS  C  CH2   0  -0.413  -16.1229   4.1823  -0.2228
 JLS  CAT  C  CH2   0  -0.412  -17.3106   4.8790  -0.8743
 JLS  CAU  C  CH2   0  -0.411  -16.9759   6.2689  -1.4027
 JLS  CAV  C  CH2   0  -0.406  -18.1647   6.9698  -2.0476
 JLS  CAW  C  CH2   0  -0.419  -17.8338   8.3632  -2.5694
 JLS  CAX  C  CH3   0  -0.662  -19.0277   9.0509  -3.2171
 JLS  OAA  O  O     0  -0.510    2.5476  -3.2070   2.7804
 JLS  C1   C  CH2   0  -0.129    5.1395  -5.2553   1.3350
 JLS  C1A  C  CH1   0   0.256    4.8529  -7.0343  -0.1898
 JLS  O1A  O  O2    0  -0.494    5.1591  -5.6927  -0.0085
 JLS  C2   C  CH1   0  -0.180    4.9337  -3.7462   1.3536
 JLS  C2A  C  CH1   0  -0.019    5.2369  -7.4360  -1.6167
 JLS  N2   N  NH1   0  -0.622    3.6335  -3.4269   0.8150
 JLS  O2A  O  OH1   0  -0.669    6.5681  -7.1093  -1.9304
 JLS  C3   C  CH1   0   0.039    6.0515  -2.9732   0.6228
 JLS  C3A  C  CH1   0   0.002    4.3297  -6.7374  -2.6208
 JLS  O3   O  OH1   0  -0.658    7.3075  -3.4777   1.0135
 JLS  O3A  O  OH1   0  -0.678    4.5671  -7.1814  -3.9365
 JLS  C4   C  CH1   0   0.011    5.9800  -1.4456   0.8413
 JLS  C4A  C  CH1   0  -0.001    2.8670  -7.0280  -2.2901
 JLS  O4   O  OH1   0  -0.656    4.8033  -0.8929   0.2925
 JLS  O4A  O  OH1   0  -0.674    2.5518  -8.3871  -2.4694
 JLS  C5   C  CH2   0  -0.451    7.2244  -0.7333   0.3125
 JLS  C5M  C  CH1   0  -0.011    2.6075  -6.6373  -0.8427
 JLS  C6   C  CH2   0  -0.409    7.1899   0.7754   0.5318
 JLS  C6A  C  CH2   0  -0.162    1.1914  -6.9260  -0.3954
 JLS  O5A  O  O2    0  -0.500    3.4966  -7.3075   0.0368
 JLS  C7   C  CH2   0  -0.413    8.4847   1.4573   0.1071
 JLS  C8   C  CH2   0  -0.412    8.4698   2.9624   0.3436
 JLS  C9   C  CH2   0  -0.412    9.7701   3.6515  -0.0499
 JLS  C10  C  CH2   0  -0.412    9.7508   5.1534   0.2063
 JLS  C11  C  CH2   0  -0.412   11.0537   5.8505  -0.1638
 JLS  C12  C  CH2   0  -0.412   11.0259   7.3500   0.1058
 JLS  C13  C  CH2   0  -0.412   12.3290   8.0554  -0.2477
 JLS  C14  C  CH2   0  -0.411   12.2925   9.5533   0.0293
 JLS  C15  C  CH2   0  -0.412   13.5939  10.2657  -0.3159
 JLS  C16  C  CH2   0  -0.406   13.5507  11.7628  -0.0362
 JLS  C17  C  CH2   0  -0.420   14.8492  12.4813  -0.3810
 JLS  C18  C  CH3   0  -0.661   14.7907  13.9759  -0.0967
 JLS  H1   H  HCH2  0   0.258    1.4841  -1.9197   0.2058
 JLS  H2   H  HCH2  0   0.258    1.1759  -3.6259  -0.0162
 JLS  H3   H  HCH2  0   0.217   -0.1075  -3.6603   2.1537
 JLS  H4   H  HCH2  0   0.217    0.1347  -1.9331   2.3050
 JLS  H5   H  HCH2  0   0.208   -1.0451  -1.6039   0.0992
 JLS  H6   H  HCH2  0   0.208   -1.3114  -3.3308   0.0053
 JLS  H7   H  HCH2  0   0.207   -2.6090  -3.2299   2.1592
 JLS  H8   H  HCH2  0   0.207   -2.3656  -1.4983   2.2101
 JLS  H9   H  HCH2  0   0.206   -3.5748  -1.2764   0.0176
 JLS  H10  H  HCH2  0   0.206   -3.8302  -3.0069  -0.0078
 JLS  H11  H  HCH2  0   0.206   -5.1222  -2.8377   2.1400
 JLS  H12  H  HCH2  0   0.206   -4.8792  -1.1055   2.1412
 JLS  H13  H  HCH2  0   0.206   -6.0998  -0.9414  -0.0468
 JLS  H14  H  HCH2  0   0.206   -6.3526  -2.6723  -0.0298
 JLS  H15  H  HCH2  0   0.206   -7.6394  -2.4567   2.1143
 JLS  H16  H  HCH2  0   0.206   -7.3923  -0.7253   2.0827
 JLS  H17  H  HCH2  0   0.206   -8.6189  -0.5986  -0.1042
 JLS  H18  H  HCH2  0   0.206   -8.8797  -2.3278  -0.0522
 JLS  H19  H  HCH2  0   0.207  -10.1588  -2.0644   2.0907
 JLS  H20  H  HCH2  0   0.206   -9.8971  -0.3359   2.0292
 JLS  H21  H  HCH2  0   0.208  -11.1285  -0.2400  -0.1601
 JLS  H22  H  HCH2  0   0.209  -11.4161  -1.9636  -0.0642
 JLS  H23  H  HCH2  0   0.213  -12.6790  -1.6263   2.0792
 JLS  H24  H  HCH2  0   0.214  -12.3870   0.0961   1.9751
 JLS  H25  H  HCH2  0   0.228  -13.6213   0.1783  -0.2008
 JLS  H26  H  HCH2  0   0.227  -13.9304  -1.5405  -0.0848
 JLS  H27  H  H     0   0.227  -15.3914  -1.2587   1.8670
 JLS  H28  H  H     0   0.225  -16.4723   0.7797   2.2249
 JLS  H29  H  HCH2  0   0.228  -14.9074   2.7625   1.7875
 JLS  H30  H  HCH2  0   0.229  -14.4394   2.0327   0.2680
 JLS  H31  H  HCH2  0   0.215  -16.8161   2.1654  -0.5178
 JLS  H32  H  HCH2  0   0.212  -17.2837   2.8640   1.0190
 JLS  H33  H  HCH2  0   0.208  -15.7461   4.8002   0.6002
 JLS  H34  H  HCH2  0   0.209  -15.3035   4.1078  -0.9459
 JLS  H35  H  HCH2  0   0.207  -17.6902   4.2607  -1.6956
 JLS  H36  H  HCH2  0   0.207  -18.1282   4.9555  -0.1492
 JLS  H37  H  HCH2  0   0.206  -16.5922   6.8853  -0.5819
 JLS  H38  H  HCH2  0   0.206  -16.1609   6.1923  -2.1308
 JLS  H39  H  HCH2  0   0.205  -18.5459   6.3559  -2.8716
 JLS  H40  H  HCH2  0   0.206  -18.9817   7.0425  -1.3212
 JLS  H41  H  HCH2  0   0.209  -17.4565   8.9768  -1.7452
 JLS  H42  H  HCH2  0   0.210  -17.0159   8.2929  -3.2929
 JLS  H43  H  HCH3  0   0.226  -18.7733  10.0504  -3.5718
 JLS  H44  H  HCH3  0   0.216  -19.3915   8.4801  -4.0735
 JLS  H45  H  HCH3  0   0.215  -19.8563   9.1511  -2.5132
 JLS  H46  H  HCH2  0   0.227    4.3112  -5.7080   1.8897
 JLS  H47  H  HCH2  0   0.216    6.0685  -5.5357   1.8423
 JLS  H48  H  HCH1  0   0.228    5.3949  -7.6600   0.5333
 JLS  H49  H  HCH1  0   0.256    4.9417  -3.4421   2.4052
 JLS  H50  H  HCH1  0   0.229    5.0719  -8.5182  -1.6961
 JLS  H51  H  HNH1  0   0.390    3.5436  -3.3763  -0.1864
 JLS  H52  H  HOH1  0   0.459    7.1470  -7.7882  -1.5717
 JLS  H53  H  HCH1  0   0.231    5.9789  -3.1681  -0.4544
 JLS  H54  H  HCH1  0   0.219    4.4823  -5.6510  -2.5426
 JLS  H55  H  HOH1  0   0.446    7.4461  -3.2787   1.9465
 JLS  H56  H  HOH1  0   0.454    5.5192  -7.1975  -4.0834
 JLS  H57  H  HCH1  0   0.217    5.9096  -1.2593   1.9217
 JLS  H58  H  HCH1  0   0.230    2.2366  -6.3890  -2.9272
 JLS  H59  H  HOH1  0   0.440    4.8711  -0.9341  -0.6677
 JLS  H60  H  HOH1  0   0.450    2.8798  -8.6527  -3.3356
 JLS  H61  H  HCH2  0   0.226    8.1123  -1.1380   0.8022
 JLS  H62  H  HCH2  0   0.214    7.3429  -0.9507  -0.7572
 JLS  H63  H  HCH1  0   0.226    2.7549  -5.5523  -0.7791
 JLS  H64  H  HOH1  0   0.454    0.0536  -6.3911   1.0765
 JLS  H65  H  HCH2  0   0.212    6.3527   1.2203  -0.0126
 JLS  H66  H  HCH2  0   0.207    7.0069   0.9804   1.5930
 JLS  H67  H  HCH2  0   0.203    0.5122  -6.5313  -1.1616
 JLS  H68  H  HCH2  0   0.205    1.0237  -8.0087  -0.3412
 JLS  H69  H  HCH2  0   0.206    9.3253   1.0130   0.6518
 JLS  H70  H  HCH2  0   0.207    8.6735   1.2576  -0.9536
 JLS  H71  H  HCH2  0   0.207    7.6384   3.4097  -0.2126
 JLS  H72  H  HCH2  0   0.206    8.2631   3.1573   1.4020
 JLS  H73  H  HCH2  0   0.206   10.6014   3.1997   0.5030
 JLS  H74  H  HCH2  0   0.206    9.9768   3.4662  -1.1099
 JLS  H75  H  HCH2  0   0.206    8.9249   5.6064  -0.3536
 JLS  H76  H  HCH2  0   0.206    9.5312   5.3344   1.2646
 JLS  H77  H  HCH2  0   0.206   11.8798   5.3962   0.3948
 JLS  H78  H  HCH2  0   0.206   11.2740   5.6764  -1.2229
 JLS  H79  H  HCH2  0   0.206   10.2031   7.8044  -0.4575
 JLS  H80  H  HCH2  0   0.206   10.7962   7.5210   1.1635
 JLS  H81  H  HCH2  0   0.206   13.1522   7.6015   0.3154
 JLS  H82  H  HCH2  0   0.206   12.5596   7.8883  -1.3058
 JLS  H83  H  HCH2  0   0.206   11.4702  10.0063  -0.5358
 JLS  H84  H  HCH2  0   0.206   12.0573   9.7184   1.0868
 JLS  H85  H  HCH2  0   0.206   14.4167   9.8138   0.2494
 JLS  H86  H  HCH2  0   0.206   13.8297  10.1021  -1.3735
 JLS  H87  H  HCH2  0   0.205   12.7268  12.2139  -0.6010
 JLS  H88  H  HCH2  0   0.205   13.3148  11.9265   1.0214
 JLS  H89  H  HCH2  0   0.210   15.6724  12.0310   0.1825
 JLS  H90  H  HCH2  0   0.210   15.0827  12.3187  -1.4380
 JLS  H91  H  HCH3  0   0.225   15.7288  14.4714  -0.3498
 JLS  H92  H  HCH3  0   0.215   13.9973  14.4539  -0.6745
 JLS  H93  H  HCH3  0   0.215   14.5883  14.1679   0.9586
 JLS  O6A  O  OH1   0  -0.657    0.9839  -6.3042   0.8521

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
 JLS  C17  C18  single  1.523  0.020  1.523
 JLS  C17  C16  single  1.524  0.020  1.524
 JLS  C16  C15  single  1.524  0.020  1.524
 JLS  C14  C15  single  1.523  0.020  1.523
 JLS  C14  C13  single  1.524  0.020  1.524
 JLS  C13  C12  single  1.523  0.020  1.523
 JLS  C12  C11  single  1.524  0.020  1.524
 JLS  C11  C10  single  1.523  0.020  1.523
 JLS  C10  C9   single  1.524  0.020  1.524
 JLS  C9   C8   single  1.523  0.020  1.523
 JLS  C8   C7   single  1.524  0.020  1.524
 JLS  C7   C6   single  1.524  0.020  1.524
 JLS  C5   C6   single  1.525  0.020  1.525
 JLS  C5   C4   single  1.528  0.020  1.528
 JLS  C4   O4   single  1.411  0.020  1.411
 JLS  C4   C3   single  1.545  0.020  1.545
 JLS  O3   C3   single  1.409  0.020  1.409
 JLS  C3   C2   single  1.543  0.020  1.543
 JLS  O2A  C2A  single  1.406  0.020  1.406
 JLS  CAK  CAJ  single  1.523  0.020  1.523
 JLS  CAK  CAL  single  1.523  0.020  1.523
 JLS  C2   N2   single  1.443  0.020  1.443
 JLS  C2   C1   single  1.523  0.020  1.523
 JLS  CAI  CAJ  single  1.523  0.020  1.523
 JLS  CAI  CAH  single  1.523  0.020  1.523
 JLS  O3A  C3A  single  1.409  0.020  1.409
 JLS  N2   CAA  single  1.343  0.020  1.343
 JLS  C2A  C3A  single  1.523  0.020  1.523
 JLS  C2A  C1A  single  1.531  0.020  1.531
 JLS  O1A  C1   single  1.413  0.020  1.413
 JLS  O1A  C1A  single  1.388  0.020  1.388
 JLS  CAF  CAG  single  1.523  0.020  1.523
 JLS  CAF  CAE  single  1.523  0.020  1.523
 JLS  CAC  CAD  single  1.523  0.020  1.523
 JLS  CAC  CAB  single  1.519  0.020  1.519
 JLS  CAD  CAE  single  1.523  0.020  1.523
 JLS  CAL  CAM  single  1.523  0.020  1.523
 JLS  C3A  C4A  single  1.528  0.020  1.528
 JLS  C1A  O5A  single  1.402  0.020  1.402
 JLS  CAA  CAB  single  1.514  0.020  1.514
 JLS  CAA  OAA  double  1.224  0.020  1.224
 JLS  CAH  CAG  single  1.523  0.020  1.523
 JLS  CAM  CAN  single  1.530  0.020  1.530
 JLS  C4A  O4A  single  1.407  0.020  1.407
 JLS  C4A  C5M  single  1.522  0.020  1.522
 JLS  O5A  C5M  single  1.419  0.020  1.419
 JLS  CAN  CAO  single  1.497  0.020  1.497
 JLS  C5M  C6A  single  1.513  0.020  1.513
 JLS  CAX  CAW  single  1.522  0.020  1.522
 JLS  CAO  CAP  double  1.333  0.020  1.333
 JLS  CAW  CAV  single  1.524  0.020  1.524
 JLS  C6A  O6A  single  1.409  0.020  1.409
 JLS  CAP  CAQ  single  1.497  0.020  1.497
 JLS  CAV  CAU  single  1.523  0.020  1.523
 JLS  CAQ  CAR  single  1.528  0.020  1.528
 JLS  CAR  CAS  single  1.524  0.020  1.524
 JLS  CAT  CAU  single  1.524  0.020  1.524
 JLS  CAT  CAS  single  1.523  0.020  1.523
 JLS  CAB  H1   single  0.970  0.020  1.090
 JLS  CAB  H2   single  0.970  0.020  1.090
 JLS  CAC  H3   single  0.970  0.020  1.090
 JLS  CAC  H4   single  0.970  0.020  1.090
 JLS  CAD  H5   single  0.970  0.020  1.090
 JLS  CAD  H6   single  0.970  0.020  1.090
 JLS  CAE  H7   single  0.970  0.020  1.090
 JLS  CAE  H8   single  0.970  0.020  1.090
 JLS  CAF  H9   single  0.970  0.020  1.090
 JLS  CAF  H10  single  0.970  0.020  1.090
 JLS  CAG  H11  single  0.970  0.020  1.090
 JLS  CAG  H12  single  0.970  0.020  1.090
 JLS  CAH  H13  single  0.970  0.020  1.090
 JLS  CAH  H14  single  0.970  0.020  1.090
 JLS  CAI  H15  single  0.970  0.020  1.090
 JLS  CAI  H16  single  0.970  0.020  1.090
 JLS  CAJ  H17  single  0.970  0.020  1.090
 JLS  CAJ  H18  single  0.970  0.020  1.090
 JLS  CAK  H19  single  0.970  0.020  1.090
 JLS  CAK  H20  single  0.970  0.020  1.090
 JLS  CAL  H21  single  0.970  0.020  1.090
 JLS  CAL  H22  single  0.970  0.020  1.090
 JLS  CAM  H23  single  0.970  0.020  1.090
 JLS  CAM  H24  single  0.970  0.020  1.090
 JLS  CAN  H25  single  0.970  0.020  1.090
 JLS  CAN  H26  single  0.970  0.020  1.090
 JLS  CAO  H27  single  0.930  0.020  1.080
 JLS  CAP  H28  single  0.930  0.020  1.080
 JLS  CAQ  H29  single  0.970  0.020  1.090
 JLS  CAQ  H30  single  0.970  0.020  1.090
 JLS  CAR  H31  single  0.970  0.020  1.090
 JLS  CAR  H32  single  0.970  0.020  1.090
 JLS  CAS  H33  single  0.970  0.020  1.090
 JLS  CAS  H34  single  0.970  0.020  1.090
 JLS  CAT  H35  single  0.970  0.020  1.090
 JLS  CAT  H36  single  0.970  0.020  1.090
 JLS  CAU  H37  single  0.970  0.020  1.090
 JLS  CAU  H38  single  0.970  0.020  1.090
 JLS  CAV  H39  single  0.970  0.020  1.090
 JLS  CAV  H40  single  0.970  0.020  1.090
 JLS  CAW  H41  single  0.970  0.020  1.090
 JLS  CAW  H42  single  0.970  0.020  1.090
 JLS  CAX  H43  single  0.970  0.020  1.090
 JLS  CAX  H44  single  0.970  0.020  1.090
 JLS  CAX  H45  single  0.970  0.020  1.090
 JLS  C1   H46  single  0.970  0.020  1.090
 JLS  C1   H47  single  0.970  0.020  1.090
 JLS  C1A  H48  single  0.970  0.020  1.090
 JLS  C2   H49  single  0.970  0.020  1.090
 JLS  C2A  H50  single  0.970  0.020  1.090
 JLS  N2   H51  single  0.860  0.020  1.020
 JLS  O2A  H52  single  0.850  0.020  0.980
 JLS  C3   H53  single  0.970  0.020  1.090
 JLS  C3A  H54  single  0.970  0.020  1.090
 JLS  O3   H55  single  0.850  0.020  0.980
 JLS  O3A  H56  single  0.850  0.020  0.980
 JLS  C4   H57  single  0.970  0.020  1.090
 JLS  C4A  H58  single  0.970  0.020  1.090
 JLS  O4   H59  single  0.850  0.020  0.980
 JLS  O4A  H60  single  0.850  0.020  0.980
 JLS  C5   H61  single  0.970  0.020  1.090
 JLS  C5   H62  single  0.970  0.020  1.090
 JLS  C5M  H63  single  0.970  0.020  1.090
 JLS  O6A  H64  single  0.850  0.020  0.980
 JLS  C6   H65  single  0.970  0.020  1.090
 JLS  C6   H66  single  0.970  0.020  1.090
 JLS  C6A  H67  single  0.970  0.020  1.090
 JLS  C6A  H68  single  0.970  0.020  1.090
 JLS  C7   H69  single  0.970  0.020  1.090
 JLS  C7   H70  single  0.970  0.020  1.090
 JLS  C8   H71  single  0.970  0.020  1.090
 JLS  C8   H72  single  0.970  0.020  1.090
 JLS  C9   H73  single  0.970  0.020  1.090
 JLS  C9   H74  single  0.970  0.020  1.090
 JLS  C10  H75  single  0.970  0.020  1.090
 JLS  C10  H76  single  0.970  0.020  1.090
 JLS  C11  H77  single  0.970  0.020  1.090
 JLS  C11  H78  single  0.970  0.020  1.090
 JLS  C12  H79  single  0.970  0.020  1.090
 JLS  C12  H80  single  0.970  0.020  1.090
 JLS  C13  H81  single  0.970  0.020  1.090
 JLS  C13  H82  single  0.970  0.020  1.090
 JLS  C14  H83  single  0.970  0.020  1.090
 JLS  C14  H84  single  0.970  0.020  1.090
 JLS  C15  H85  single  0.970  0.020  1.090
 JLS  C15  H86  single  0.970  0.020  1.090
 JLS  C16  H87  single  0.970  0.020  1.090
 JLS  C16  H88  single  0.970  0.020  1.090
 JLS  C17  H89  single  0.970  0.020  1.090
 JLS  C17  H90  single  0.970  0.020  1.090
 JLS  C18  H91  single  0.970  0.020  1.090
 JLS  C18  H92  single  0.970  0.020  1.090
 JLS  C18  H93  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
 JLS  N2   CAA  OAA  122.91  3.000
 JLS  OAA  CAA  CAB  122.89  3.000
 JLS  N2   CAA  CAB  114.20  3.000
 JLS  H2   CAB  H1   105.98  3.000
 JLS  H2   CAB  CAC  109.66  3.000
 JLS  H1   CAB  CAC  110.22  3.000
 JLS  H2   CAB  CAA  108.40  3.000
 JLS  H1   CAB  CAA  108.22  3.000
 JLS  CAC  CAB  CAA  114.02  3.000
 JLS  H4   CAC  H3   106.37  3.000
 JLS  H4   CAC  CAD  109.55  3.000
 JLS  H3   CAC  CAD  109.17  3.000
 JLS  H4   CAC  CAB  109.96  3.000
 JLS  H3   CAC  CAB  109.56  3.000
 JLS  CAD  CAC  CAB  112.05  3.000
 JLS  H6   CAD  H5   105.95  3.000
 JLS  H6   CAD  CAE  109.36  3.000
 JLS  H5   CAD  CAE  109.30  3.000
 JLS  H6   CAD  CAC  109.35  3.000
 JLS  H5   CAD  CAC  109.69  3.000
 JLS  CAE  CAD  CAC  112.96  3.000
 JLS  H8   CAE  H7   105.91  3.000
 JLS  H8   CAE  CAF  109.45  3.000
 JLS  H7   CAE  CAF  109.28  3.000
 JLS  H8   CAE  CAD  109.25  3.000
 JLS  H7   CAE  CAD  109.37  3.000
 JLS  CAF  CAE  CAD  113.31  3.000
 JLS  H10  CAF  H9   105.91  3.000
 JLS  H10  CAF  CAG  109.36  3.000
 JLS  H9   CAF  CAG  109.32  3.000
 JLS  H10  CAF  CAE  109.33  3.000
 JLS  H9   CAF  CAE  109.41  3.000
 JLS  CAG  CAF  CAE  113.26  3.000
 JLS  H12  CAG  H11  105.89  3.000
 JLS  H12  CAG  CAH  109.39  3.000
 JLS  H11  CAG  CAH  109.29  3.000
 JLS  H12  CAG  CAF  109.28  3.000
 JLS  H11  CAG  CAF  109.37  3.000
 JLS  CAH  CAG  CAF  113.34  3.000
 JLS  H14  CAH  H13  105.90  3.000
 JLS  H14  CAH  CAI  109.37  3.000
 JLS  H13  CAH  CAI  109.32  3.000
 JLS  H14  CAH  CAG  109.34  3.000
 JLS  H13  CAH  CAG  109.36  3.000
 JLS  CAI  CAH  CAG  113.28  3.000
 JLS  H16  CAI  H15  105.90  3.000
 JLS  H16  CAI  CAJ  109.35  3.000
 JLS  H15  CAI  CAJ  109.31  3.000
 JLS  H16  CAI  CAH  109.28  3.000
 JLS  H15  CAI  CAH  109.39  3.000
 JLS  CAJ  CAI  CAH  113.35  3.000
 JLS  H18  CAJ  H17  105.92  3.000
 JLS  H18  CAJ  CAK  109.43  3.000
 JLS  H17  CAJ  CAK  109.29  3.000
 JLS  H18  CAJ  CAI  109.37  3.000
 JLS  H17  CAJ  CAI  109.33  3.000
 JLS  CAK  CAJ  CAI  113.23  3.000
 JLS  H20  CAK  H19  105.91  3.000
 JLS  H20  CAK  CAL  109.31  3.000
 JLS  H19  CAK  CAL  109.34  3.000
 JLS  H20  CAK  CAJ  109.23  3.000
 JLS  H19  CAK  CAJ  109.42  3.000
 JLS  CAL  CAK  CAJ  113.36  3.000
 JLS  H22  CAL  H21  105.99  3.000
 JLS  H22  CAL  CAM  109.52  3.000
 JLS  H21  CAL  CAM  109.23  3.000
 JLS  H22  CAL  CAK  109.46  3.000
 JLS  H21  CAL  CAK  109.35  3.000
 JLS  CAM  CAL  CAK  113.05  3.000
 JLS  H24  CAM  H23  106.08  3.000
 JLS  H24  CAM  CAN  108.89  3.000
 JLS  H23  CAM  CAN  109.53  3.000
 JLS  H24  CAM  CAL  109.45  3.000
 JLS  H23  CAM  CAL  109.60  3.000
 JLS  CAN  CAM  CAL  113.05  3.000
 JLS  H26  CAN  H25  106.28  3.000
 JLS  H26  CAN  CAO  109.32  3.000
 JLS  H25  CAN  CAO  111.24  3.000
 JLS  H26  CAN  CAM  108.82  3.000
 JLS  H25  CAN  CAM  109.08  3.000
 JLS  CAO  CAN  CAM  111.92  3.000
 JLS  H27  CAO  CAP  117.43  3.000
 JLS  H27  CAO  CAN  115.24  3.000
 JLS  CAP  CAO  CAN  127.27  3.000
 JLS  H28  CAP  CAQ  114.80  3.000
 JLS  H28  CAP  CAO  117.47  3.000
 JLS  CAQ  CAP  CAO  127.73  3.000
 JLS  H30  CAQ  H29  106.11  3.000
 JLS  H30  CAQ  CAR  109.56  3.000
 JLS  H29  CAQ  CAR  108.43  3.000
 JLS  H30  CAQ  CAP  111.21  3.000
 JLS  H29  CAQ  CAP  108.73  3.000
 JLS  CAR  CAQ  CAP  112.55  3.000
 JLS  H32  CAR  H31  106.22  3.000
 JLS  H32  CAR  CAS  109.35  3.000
 JLS  H31  CAR  CAS  109.52  3.000
 JLS  H32  CAR  CAQ  109.29  3.000
 JLS  H31  CAR  CAQ  109.46  3.000
 JLS  CAS  CAR  CAQ  112.79  3.000
 JLS  H34  CAS  H33  106.08  3.000
 JLS  H34  CAS  CAT  109.40  3.000
 JLS  H33  CAS  CAT  109.36  3.000
 JLS  H34  CAS  CAR  109.28  3.000
 JLS  H33  CAS  CAR  109.24  3.000
 JLS  CAT  CAS  CAR  113.24  3.000
 JLS  H36  CAT  H35  106.08  3.000
 JLS  H36  CAT  CAU  109.25  3.000
 JLS  H35  CAT  CAU  109.31  3.000
 JLS  H36  CAT  CAS  109.31  3.000
 JLS  H35  CAT  CAS  109.43  3.000
 JLS  CAU  CAT  CAS  113.21  3.000
 JLS  H38  CAU  H37  106.06  3.000
 JLS  H38  CAU  CAV  109.35  3.000
 JLS  H37  CAU  CAV  109.36  3.000
 JLS  H38  CAU  CAT  109.27  3.000
 JLS  H37  CAU  CAT  109.28  3.000
 JLS  CAV  CAU  CAT  113.27  3.000
 JLS  H40  CAV  H39  106.03  3.000
 JLS  H40  CAV  CAW  109.16  3.000
 JLS  H39  CAV  CAW  109.28  3.000
 JLS  H40  CAV  CAU  109.38  3.000
 JLS  H39  CAV  CAU  109.39  3.000
 JLS  CAW  CAV  CAU  113.34  3.000
 JLS  H42  CAW  H41  106.03  3.000
 JLS  H42  CAW  CAX  109.51  3.000
 JLS  H41  CAW  CAX  109.72  3.000
 JLS  H42  CAW  CAV  109.26  3.000
 JLS  H41  CAW  CAV  109.24  3.000
 JLS  CAX  CAW  CAV  112.85  3.000
 JLS  H45  CAX  H44  107.51  3.000
 JLS  H45  CAX  H43  107.62  3.000
 JLS  H44  CAX  H43  107.56  3.000
 JLS  H45  CAX  CAW  111.24  3.000
 JLS  H44  CAX  CAW  111.03  3.000
 JLS  H43  CAX  CAW  111.67  3.000
 JLS  H47  C1   H46  107.53  3.000
 JLS  H47  C1   C2   111.26  3.000
 JLS  H46  C1   C2   107.54  3.000
 JLS  H47  C1   O1A  110.45  3.000
 JLS  H46  C1   O1A  111.36  3.000
 JLS  C2   C1   O1A  108.67  3.000
 JLS  H48  C1A  O5A  105.06  3.000
 JLS  H48  C1A  C2A  109.88  3.000
 JLS  O5A  C1A  C2A  110.00  3.000
 JLS  H48  C1A  O1A  110.83  3.000
 JLS  O5A  C1A  O1A  112.38  3.000
 JLS  C2A  C1A  O1A  108.66  3.000
 JLS  C1A  O1A  C1   114.86  3.000
 JLS  H49  C2   C3   108.09  3.000
 JLS  H49  C2   N2   107.68  3.000
 JLS  C3   C2   N2   111.41  3.000
 JLS  H49  C2   C1   106.62  3.000
 JLS  N2   C2   C1   109.65  3.000
 JLS  C3   C2   C1   113.12  3.000
 JLS  H50  C2A  C3A  108.36  3.000
 JLS  H50  C2A  O2A  110.81  3.000
 JLS  C3A  C2A  O2A  108.08  3.000
 JLS  H50  C2A  C1A  106.76  3.000
 JLS  C3A  C2A  C1A  110.16  3.000
 JLS  O2A  C2A  C1A  112.60  3.000
 JLS  H51  N2   C2   117.57  3.000
 JLS  H51  N2   CAA  117.85  3.000
 JLS  C2   N2   CAA  124.57  3.000
 JLS  H52  O2A  C2A  108.82  3.000
 JLS  H53  C3   C4   108.15  3.000
 JLS  H53  C3   O3   105.52  3.000
 JLS  C4   C3   O3   110.86  3.000
 JLS  H53  C3   C2   109.15  3.000
 JLS  O3   C3   C2   109.58  3.000
 JLS  C4   C3   C2   113.26  3.000
 JLS  H54  C3A  C4A  107.78  3.000
 JLS  H54  C3A  O3A  110.76  3.000
 JLS  C4A  C3A  O3A  107.68  3.000
 JLS  H54  C3A  C2A  108.88  3.000
 JLS  C4A  C3A  C2A  109.90  3.000
 JLS  O3A  C3A  C2A  111.76  3.000
 JLS  H55  O3   C3   108.82  3.000
 JLS  H56  O3A  C3A  108.31  3.000
 JLS  H57  C4   C5   108.27  3.000
 JLS  H57  C4   O4   105.22  3.000
 JLS  C5   C4   O4   111.22  3.000
 JLS  H57  C4   C3   108.04  3.000
 JLS  O4   C4   C3   111.77  3.000
 JLS  C5   C4   C3   111.98  3.000
 JLS  H58  C4A  C5M  107.70  3.000
 JLS  H58  C4A  O4A  111.02  3.000
 JLS  C5M  C4A  O4A  109.34  3.000
 JLS  H58  C4A  C3A  108.22  3.000
 JLS  C5M  C4A  C3A  108.69  3.000
 JLS  O4A  C4A  C3A  111.76  3.000
 JLS  H59  O4   C4   108.19  3.000
 JLS  H60  O4A  C4A  107.74  3.000
 JLS  H62  C5   H61  106.01  3.000
 JLS  H62  C5   C6   109.79  3.000
 JLS  H61  C5   C6   108.70  3.000
 JLS  H62  C5   C4   109.43  3.000
 JLS  H61  C5   C4   109.52  3.000
 JLS  C6   C5   C4   113.14  3.000
 JLS  H63  C5M  O5A  110.31  3.000
 JLS  H63  C5M  C6A  107.30  3.000
 JLS  O5A  C5M  C6A  108.25  3.000
 JLS  H63  C5M  C4A  106.63  3.000
 JLS  C6A  C5M  C4A  113.07  3.000
 JLS  O5A  C5M  C4A  111.19  3.000
 JLS  H66  C6   H65  106.14  3.000
 JLS  H66  C6   C7   109.15  3.000
 JLS  H65  C6   C7   109.26  3.000
 JLS  H66  C6   C5   109.15  3.000
 JLS  H65  C6   C5   110.38  3.000
 JLS  C7   C6   C5   112.55  3.000
 JLS  H68  C6A  H67  107.15  3.000
 JLS  H68  C6A  O6A  111.67  3.000
 JLS  H67  C6A  O6A  111.61  3.000
 JLS  H68  C6A  C5M  110.25  3.000
 JLS  H67  C6A  C5M  107.71  3.000
 JLS  O6A  C6A  C5M  108.38  3.000
 JLS  C5M  O5A  C1A  114.45  3.000
 JLS  H70  C7   H69  105.97  3.000
 JLS  H70  C7   C8   109.39  3.000
 JLS  H69  C7   C8   109.32  3.000
 JLS  H70  C7   C6   109.55  3.000
 JLS  H69  C7   C6   109.38  3.000
 JLS  C8   C7   C6   112.99  3.000
 JLS  H72  C8   H71  105.93  3.000
 JLS  H72  C8   C9   109.27  3.000
 JLS  H71  C8   C9   109.38  3.000
 JLS  H72  C8   C7   109.12  3.000
 JLS  H71  C8   C7   109.38  3.000
 JLS  C9   C8   C7   113.48  3.000
 JLS  H74  C9   H73  105.99  3.000
 JLS  H74  C9   C10  109.37  3.000
 JLS  H73  C9   C10  109.34  3.000
 JLS  H74  C9   C8   109.54  3.000
 JLS  H73  C9   C8   109.31  3.000
 JLS  C10  C9   C8   113.05  3.000
 JLS  H76  C10  H75  105.91  3.000
 JLS  H76  C10  C11  109.30  3.000
 JLS  H75  C10  C11  109.34  3.000
 JLS  H76  C10  C9   109.13  3.000
 JLS  H75  C10  C9   109.34  3.000
 JLS  C11  C10  C9   113.54  3.000
 JLS  H78  C11  H77  105.98  3.000
 JLS  H78  C11  C12  109.33  3.000
 JLS  H77  C11  C12  109.36  3.000
 JLS  H78  C11  C10  109.52  3.000
 JLS  H77  C11  C10  109.34  3.000
 JLS  C12  C11  C10  113.06  3.000
 JLS  H80  C12  H79  105.91  3.000
 JLS  H80  C12  C13  109.33  3.000
 JLS  H79  C12  C13  109.33  3.000
 JLS  H80  C12  C11  109.16  3.000
 JLS  H79  C12  C11  109.31  3.000
 JLS  C13  C12  C11  113.52  3.000
 JLS  H82  C13  H81  105.96  3.000
 JLS  H82  C13  C14  109.30  3.000
 JLS  H81  C13  C14  109.37  3.000
 JLS  H82  C13  C12  109.48  3.000
 JLS  H81  C13  C12  109.36  3.000
 JLS  C14  C13  C12  113.11  3.000
 JLS  H84  C14  H83  105.91  3.000
 JLS  H84  C14  C15  109.37  3.000
 JLS  H83  C14  C15  109.32  3.000
 JLS  H84  C14  C13  109.19  3.000
 JLS  H83  C14  C13  109.31  3.000
 JLS  C15  C14  C13  113.46  3.000
 JLS  H86  C15  H85  105.95  3.000
 JLS  H86  C15  C16  109.27  3.000
 JLS  H85  C15  C16  109.38  3.000
 JLS  H86  C15  C14  109.44  3.000
 JLS  H85  C15  C14  109.37  3.000
 JLS  C16  C15  C14  113.19  3.000
 JLS  H88  C16  H87  105.91  3.000
 JLS  H88  C16  C17  109.35  3.000
 JLS  H87  C16  C17  109.27  3.000
 JLS  H88  C16  C15  109.27  3.000
 JLS  H87  C16  C15  109.34  3.000
 JLS  C17  C16  C15  113.43  3.000
 JLS  H90  C17  H89  106.00  3.000
 JLS  H90  C17  C18  109.53  3.000
 JLS  H89  C17  C18  109.67  3.000
 JLS  H90  C17  C16  109.28  3.000
 JLS  H89  C17  C16  109.30  3.000
 JLS  C18  C17  C16  112.82  3.000
 JLS  H93  C18  H92  107.45  3.000
 JLS  H93  C18  H91  107.70  3.000
 JLS  H92  C18  H91  107.65  3.000
 JLS  H93  C18  C17  111.12  3.000
 JLS  H92  C18  C17  111.04  3.000
 JLS  H91  C18  C17  111.69  3.000
 JLS  H64  O6A  C6A  108.02  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
 JLS  CONST_01  C2   N2   CAA  CAB   180.00   0.0  0
 JLS  CONST_02  C2   N2   CAA  OAA     0.00   0.0  0
 JLS  CONST_03  H51  N2   CAA  CAB     0.00   0.0  0
 JLS  Var_01    C2   C1   O1A  C1A  -157.62  30.0  3
 JLS  Var_02    CAQ  CAP  CAO  CAN     1.94   0.0  2
 JLS  Var_03    CAD  CAC  CAB  CAA  -176.41  30.0  1
 JLS  Var_04    CAE  CAD  CAC  CAB  -178.40  30.0  3
 JLS  Var_05    CAF  CAE  CAD  CAC  -178.12  30.0  3
 JLS  Var_06    N2   CAA  CAB  CAC   172.96  30.0  1
 JLS  Var_07    CAG  CAF  CAE  CAD  -179.05  30.0  2
 JLS  Var_08    CAH  CAG  CAF  CAE  -179.03  30.0  3
 JLS  Var_09    CAI  CAH  CAG  CAF  -179.26  30.0  1
 JLS  Var_10    CAJ  CAI  CAH  CAG  -179.51  30.0  1
 JLS  Var_11    CAK  CAJ  CAI  CAH  -179.03  30.0  3
 JLS  Var_12    CAL  CAK  CAJ  CAI  -179.88  30.0  2
 JLS  Var_13    CAM  CAL  CAK  CAJ  -178.24  30.0  3
 JLS  Var_14    CAN  CAM  CAL  CAK   179.55  30.0  3
 JLS  Var_15    CAO  CAN  CAM  CAL   179.68  30.0  3
 JLS  Var_16    CAP  CAO  CAN  CAM   102.62  30.0  3
 JLS  Var_17    CAR  CAQ  CAP  CAO   127.35  30.0  3
 JLS  Var_18    CAS  CAR  CAQ  CAP   177.16  30.0  3
 JLS  Var_19    CAT  CAS  CAR  CAQ  -178.94  30.0  3
 JLS  Var_20    CAU  CAT  CAS  CAR  -179.96  30.0  2
 JLS  Var_21    CAV  CAU  CAT  CAS  -179.68  30.0  3
 JLS  Var_22    CAW  CAV  CAU  CAT   179.67  30.0  2
 JLS  Var_23    CAX  CAW  CAV  CAU   179.74  30.0  1
 JLS  Var_24    C7   C6   C5   C4    175.17  30.0  3
 JLS  Var_25    C8   C7   C6   C5   -179.04  30.0  1
 JLS  Var_26    C9   C8   C7   C6    178.78  30.0  1
 JLS  Var_27    C10  C9   C8   C7   -179.30  30.0  2
 JLS  Var_28    C11  C10  C9   C8    179.13  30.0  1
 JLS  Var_29    C12  C11  C10  C9   -179.60  30.0  1
 JLS  Var_30    C13  C12  C11  C10   179.42  30.0  1
 JLS  Var_31    C14  C13  C12  C11  -179.83  30.0  2
 JLS  Var_32    C15  C14  C13  C12   179.76  30.0  1
 JLS  Var_33    C16  C15  C14  C13  -179.99  30.0  3
 JLS  Var_34    C17  C16  C15  C14  -179.94  30.0  1
 JLS  Var_35    C18  C17  C16  C15   179.98  30.0  2
 JLS  Var_36    H43  CAX  CAW  CAV   179.27  30.0  3
 JLS  Var_37    H91  C18  C17  C16  -180.00  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
 JLS  chir_01  C1A  C2A  O1A  O5A  negativ
 JLS  chir_02  C2   N2   C3   C1   positiv
 JLS  chir_03  C2A  O2A  C3A  C1A  positiv
 JLS  chir_04  C3   O3   C4   C2   positiv
 JLS  chir_05  C3A  O3A  C2A  C4A  positiv
 JLS  chir_06  C4   O4   C3   C5   negativ
 JLS  chir_07  C4A  O4A  C3A  C5M  positiv
 JLS  chir_08  C5M  O5A  C4A  C6A  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
 JLS  plan-1  CAA  0.020
 JLS  plan-1  CAB  0.020
 JLS  plan-1  OAA  0.020
 JLS  plan-1  C2   0.020
 JLS  plan-1  N2   0.020
 JLS  plan-1  H51  0.020
 JLS  plan-2  CAN  0.020
 JLS  plan-2  CAO  0.020
 JLS  plan-2  CAP  0.020
 JLS  plan-2  CAQ  0.020
 JLS  plan-2  H27  0.020
 JLS  plan-2  H28  0.020

