# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 03:21:35 2020
#   Inital geometry file: a 235 line input string
#   Ligand name: (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-{2-[(2-phenylethyl)amino]ethyl}-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@@H]2OCCNCCc5ccccc5)[C@H](N)[C@@H](O)[C@@H]1O
#
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
 JS6  JS6  '(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-{2-[(2-phenylethyl)amino]ethyl}-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside'  ligand  111  53  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JS6
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
 JS6  C11   C  CH1   0   0.280    4.5205   0.6679   0.0392
 JS6  O11   O  O2    0  -0.522    4.2976   1.7263   0.9290
 JS6  C12   C  CH1   0  -0.138    1.4402   4.8289   1.3007
 JS6  N12   N  NH2   0  -0.806    0.4732   5.8694   0.9848
 JS6  C13   C  CH1   0   0.301    0.7933   0.3064   0.7579
 JS6  C14   C  CH1   0   0.336   -2.3291  -2.6260   0.5224
 JS6  C16   C  CR6   0   0.124   -7.1209   0.9283  -1.3953
 JS6  C21   C  CH1   0  -0.149    5.6241  -0.2201   0.6186
 JS6  N21   N  NH2   0  -0.818    5.3325  -0.5778   1.9937
 JS6  C22   C  CH2   0  -0.465    2.8947   5.1641   1.0057
 JS6  C23   C  CH1   0   0.035    0.1532  -0.6323  -0.2610
 JS6  O23   O  O2    0  -0.486   -1.0426  -0.2086  -0.8197
 JS6  C24   C  CH1   0  -0.162   -3.7046  -2.0754   0.8844
 JS6  N24   N  NH2   0  -0.801   -3.8550  -1.9732   2.3219
 JS6  C25   C  CH2   0  -0.283   -2.3371   0.7725  -2.5181
 JS6  N25   N  NH1   0  -0.611   -3.3589   1.2383  -1.5977
 JS6  C26   C  CR16  0  -0.306   -7.6126  -0.3070  -0.9773
 JS6  C31   C  CH1   0   0.042    6.9715   0.4795   0.5247
 JS6  O31   O  OH1   0  -0.675    7.9614  -0.4256   0.9562
 JS6  C32   C  CH1   0  -0.103    3.8126   3.9982   1.3521
 JS6  N32   N  NH2   0  -0.795    5.1886   4.3472   1.0421
 JS6  C33   C  CH1   0  -0.097   -0.0793  -1.9043   0.5622
 JS6  O33   O  O2    0  -0.505   -1.3515  -1.8887   1.1684
 JS6  C34   C  CH1   0  -0.042   -4.7787  -3.0011   0.2995
 JS6  O34   O  OH1   0  -0.657   -4.7930  -2.7749  -1.0919
 JS6  C35   C  CH2   0  -0.261   -4.6974   0.8755  -2.0183
 JS6  C36   C  CR16  0  -0.244   -8.8734  -0.7423  -1.3619
 JS6  C41   C  CH1   0  -0.001    7.2279   0.9392  -0.9050
 JS6  O41   O  OH1   0  -0.676    8.4522   1.6440  -0.9113
 JS6  C42   C  CH1   0   0.065    3.3952   2.7527   0.5655
 JS6  C43   C  CH1   0   0.024    1.0082  -1.8194   1.6451
 JS6  O43   O  O2    0  -0.506    1.6273  -0.5491   1.5133
 JS6  C44   C  CH1   0   0.038   -4.5176  -4.4921   0.5926
 JS6  O44   O  OH1   0  -0.665   -4.7971  -4.8330   1.9249
 JS6  C45   C  CH2   0  -0.532   -5.7360   1.3689  -1.0144
 JS6  C46   C  CR16  0  -0.274   -9.6659   0.0545  -2.1784
 JS6  C51   C  CH1   0  -0.030    6.0665   1.8135  -1.3839
 JS6  O51   O  O2    0  -0.505    4.8483   1.0968  -1.2485
 JS6  C52   C  CH1   0   0.006    1.9395   2.3981   0.8889
 JS6  O52   O  O2    0  -0.511    1.5604   1.2623   0.1275
 JS6  C53   C  CH2   0  -0.162    2.0355  -2.9177   1.4976
 JS6  O53   O  OH1   0  -0.662    2.9774  -2.8102   2.5369
 JS6  C54   C  CH1   0   0.022   -3.0684  -4.8367   0.2737
 JS6  O54   O  O2    0  -0.501   -2.1875  -3.9572   0.9438
 JS6  C56   C  CR16  0  -0.240   -9.1878   1.2876  -2.6023
 JS6  C61   C  CH2   0  -0.163    6.2000   2.1867  -2.8435
 JS6  O61   O  OH1   0  -0.665    5.1590   3.0682  -3.1895
 JS6  C62   C  CH1   0   0.095    1.0312   3.5701   0.5389
 JS6  O62   O  OH1   0  -0.674   -0.3021   3.2395   0.8263
 JS6  C64   C  CH2   0  -0.298   -2.6753  -6.2552   0.6407
 JS6  N64   N  NH2   0  -0.802   -1.3498  -6.5626   0.1226
 JS6  C66   C  CR16  0  -0.311   -7.9260   1.7186  -2.2126
 JS6  H11   H  HCH1  0   0.238    3.6174   0.0696  -0.0889
 JS6  H12   H  HCH1  0   0.235    1.3389   4.6175   2.3721
 JS6  HN12  H  HNH2  0   0.360    0.5388   6.6269   1.6517
 JS6  HN1A  H  HNH2  0   0.348    0.6765   6.2687   0.0752
 JS6  H13   H  HCH1  0   0.218    0.0312   0.7673   1.4036
 JS6  H14   H  HCH1  0   0.194   -2.2122  -2.5726  -0.5716
 JS6  H15   H  HCH2  0   0.226   -0.7252   1.7393  -1.4673
 JS6  H15A  H  HCH2  0   0.212   -0.2143   0.4727  -2.5983
 JS6  H21   H  HCH1  0   0.218    5.6611  -1.0969  -0.0499
 JS6  HN21  H  HNH2  0   0.349    4.4113  -0.9965   2.0552
 JS6  HN2A  H  HNH2  0   0.342    5.9783  -1.2993   2.2874
 JS6  H22   H  HCH2  0   0.224    3.0123   5.4165  -0.0546
 JS6  H22A  H  HCH2  0   0.246    3.1941   6.0476   1.5771
 JS6  H23   H  HCH1  0   0.227    0.9107  -0.8430  -1.0333
 JS6  HN24  H  HNH2  0   0.348   -3.2666  -1.2275   2.6695
 JS6  HN2B  H  HNH2  0   0.344   -4.8041  -1.6978   2.5412
 JS6  H25   H  HCH2  0   0.222   -2.2937   1.4409  -3.3835
 JS6  H25A  H  HCH2  0   0.193   -2.5523  -0.2343  -2.9111
 JS6  HN25  H  HNH1  0   0.345   -3.1877   0.8184  -0.6913
 JS6  H26   H  HCR6  0   0.250   -7.0022  -0.9327  -0.3367
 JS6  H31   H  HCH1  0   0.203    6.9497   1.3655   1.1778
 JS6  HO31  H  HOH1  0   0.449    8.8118   0.0241   0.9128
 JS6  H32   H  HCH1  0   0.203    3.6750   3.7721   2.4236
 JS6  HN32  H  HNH2  0   0.347    5.4363   5.1872   1.5518
 JS6  HN3A  H  HNH2  0   0.349    5.8063   3.6268   1.3927
 JS6  H33   H  HCH1  0   0.263    0.0387  -2.8000  -0.0574
 JS6  H34   H  HCH1  0   0.228   -5.7502  -2.7249   0.7436
 JS6  HO34  H  HOH1  0   0.453   -5.5057  -3.2913  -1.4812
 JS6  H35   H  HCH2  0   0.222   -4.8978   1.3288  -2.9945
 JS6  H35A  H  HCH2  0   0.209   -4.8108  -0.2116  -2.1484
 JS6  H36   H  HCR6  0   0.251   -9.2372  -1.7034  -1.0216
 JS6  H41   H  HCH1  0   0.216    7.2843   0.0490  -1.5484
 JS6  HO41  H  HOH1  0   0.459    8.8804   1.5202  -1.7621
 JS6  H42   H  HCH1  0   0.226    3.4812   2.9821  -0.5052
 JS6  H43   H  HCH1  0   0.241    0.5321  -1.9054   2.6305
 JS6  H44   H  HCH1  0   0.213   -5.1495  -5.0756  -0.0974
 JS6  HO44  H  HOH1  0   0.448   -5.7035  -4.5777   2.1222
 JS6  H45   H  HCH2  0   0.244   -5.6839   2.4579  -0.9481
 JS6  H45A  H  HCH2  0   0.235   -5.4877   0.9798  -0.0218
 JS6  H46   H  HCR6  0   0.253  -10.6501  -0.2804  -2.4793
 JS6  H51   H  HCH1  0   0.235    6.0434   2.7380  -0.7903
 JS6  H52   H  HCH1  0   0.227    1.8562   2.1852   1.9637
 JS6  H53   H  HCH2  0   0.212    1.5034  -3.8778   1.5356
 JS6  H53A  H  HCH2  0   0.204    2.5054  -2.8486   0.5070
 JS6  HO53  H  HOH1  0   0.460    3.6538  -3.4803   2.4020
 JS6  H54   H  HCH1  0   0.211   -2.9467  -4.7266  -0.8149
 JS6  H56   H  HCR6  0   0.253   -9.7983   1.9168  -3.2372
 JS6  H61   H  HCH2  0   0.197    7.1824   2.6511  -2.9922
 JS6  H61A  H  HCH2  0   0.194    6.1804   1.2717  -3.4524
 JS6  HO61  H  HOH1  0   0.455    5.2855   3.3307  -4.1056
 JS6  H62   H  HCH1  0   0.187    1.1519   3.7738  -0.5408
 JS6  HO62  H  HOH1  0   0.440   -0.7612   4.0923   0.8725
 JS6  H64   H  HCH2  0   0.206   -2.7692  -6.3925   1.7248
 JS6  H64A  H  HCH2  0   0.224   -3.3938  -6.9338   0.1743
 JS6  HN64  H  HNH2  0   0.339   -0.6629  -6.0034   0.6120
 JS6  HN6A  H  HNH2  0   0.349   -1.1236  -7.5242   0.3414
 JS6  H66   H  HCR6  0   0.246   -7.5648   2.6847  -2.5464
 JS6  H24   H  HCH1  0   0.232   -3.8117  -1.1066   0.3698
 JS6  C15   C  CH2   0  -0.186   -0.9763   0.7486  -1.8590

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
 JS6  C11  O11   single    1.401  0.020  1.401
 JS6  C11  C21   single    1.530  0.020  1.530
 JS6  C11  O51   single    1.396  0.020  1.396
 JS6  O11  C42   single    1.414  0.020  1.414
 JS6  C12  N12   single    1.455  0.020  1.455
 JS6  C12  C22   single    1.522  0.020  1.522
 JS6  C12  C62   single    1.527  0.020  1.527
 JS6  C13  C23   single    1.526  0.020  1.526
 JS6  C13  O43   single    1.414  0.020  1.414
 JS6  C13  O52   single    1.378  0.020  1.378
 JS6  C14  C24   single    1.525  0.020  1.525
 JS6  C14  O33   single    1.384  0.020  1.384
 JS6  C14  O54   single    1.403  0.020  1.403
 JS6  C15  O23   single    1.414  0.020  1.414
 JS6  C15  C25   single    1.512  0.020  1.512
 JS6  C16  C26   aromatic  1.394  0.020  1.394
 JS6  C16  C45   single    1.502  0.020  1.502
 JS6  C16  C66   aromatic  1.393  0.020  1.393
 JS6  C21  N21   single    1.450  0.020  1.450
 JS6  C21  C31   single    1.521  0.020  1.521
 JS6  C22  C32   single    1.524  0.020  1.524
 JS6  C23  O23   single    1.386  0.020  1.386
 JS6  C23  C33   single    1.533  0.020  1.533
 JS6  C24  N24   single    1.449  0.020  1.449
 JS6  C24  C34   single    1.534  0.020  1.534
 JS6  C25  N25   single    1.452  0.020  1.452
 JS6  N25  C35   single    1.449  0.020  1.449
 JS6  C26  C36   aromatic  1.388  0.020  1.388
 JS6  C31  O31   single    1.409  0.020  1.409
 JS6  C31  C41   single    1.524  0.020  1.524
 JS6  C32  N32   single    1.453  0.020  1.453
 JS6  C32  C42   single    1.531  0.020  1.531
 JS6  C33  O33   single    1.409  0.020  1.409
 JS6  C33  C43   single    1.537  0.020  1.537
 JS6  C34  O34   single    1.410  0.020  1.410
 JS6  C34  C44   single    1.542  0.020  1.542
 JS6  C35  C45   single    1.526  0.020  1.526
 JS6  C36  C46   aromatic  1.389  0.020  1.389
 JS6  C41  O41   single    1.413  0.020  1.413
 JS6  C41  C51   single    1.531  0.020  1.531
 JS6  C42  C52   single    1.533  0.020  1.533
 JS6  C43  O43   single    1.419  0.020  1.419
 JS6  C43  C53   single    1.511  0.020  1.511
 JS6  C44  O44   single    1.403  0.020  1.403
 JS6  C44  C54   single    1.523  0.020  1.523
 JS6  C46  C56   aromatic  1.389  0.020  1.389
 JS6  C51  O51   single    1.420  0.020  1.420
 JS6  C51  C61   single    1.512  0.020  1.512
 JS6  C52  O52   single    1.419  0.020  1.419
 JS6  C52  C62   single    1.523  0.020  1.523
 JS6  C53  O53   single    1.407  0.020  1.407
 JS6  C54  O54   single    1.414  0.020  1.414
 JS6  C54  C64   single    1.517  0.020  1.517
 JS6  C56  C66   aromatic  1.389  0.020  1.389
 JS6  C61  O61   single    1.407  0.020  1.407
 JS6  C62  O62   single    1.403  0.020  1.403
 JS6  C64  N64   single    1.456  0.020  1.456
 JS6  C11  H11   single    0.970  0.020  1.090
 JS6  C12  H12   single    0.970  0.020  1.090
 JS6  N12  HN12  single    0.890  0.020  1.040
 JS6  N12  HN1A  single    0.890  0.020  1.040
 JS6  C13  H13   single    0.970  0.020  1.090
 JS6  C14  H14   single    0.970  0.020  1.090
 JS6  C15  H15   single    0.970  0.020  1.090
 JS6  C15  H15A  single    0.970  0.020  1.090
 JS6  C21  H21   single    0.970  0.020  1.090
 JS6  N21  HN21  single    0.890  0.020  1.040
 JS6  N21  HN2A  single    0.890  0.020  1.040
 JS6  C22  H22   single    0.970  0.020  1.090
 JS6  C22  H22A  single    0.970  0.020  1.090
 JS6  C23  H23   single    0.970  0.020  1.090
 JS6  C24  H24   single    0.970  0.020  1.090
 JS6  N24  HN24  single    0.890  0.020  1.040
 JS6  N24  HN2B  single    0.890  0.020  1.040
 JS6  C25  H25   single    0.970  0.020  1.090
 JS6  C25  H25A  single    0.970  0.020  1.090
 JS6  N25  HN25  single    0.890  0.020  1.040
 JS6  C26  H26   single    0.930  0.020  1.080
 JS6  C31  H31   single    0.970  0.020  1.090
 JS6  O31  HO31  single    0.850  0.020  0.980
 JS6  C32  H32   single    0.970  0.020  1.090
 JS6  N32  HN32  single    0.890  0.020  1.040
 JS6  N32  HN3A  single    0.890  0.020  1.040
 JS6  C33  H33   single    0.970  0.020  1.090
 JS6  C34  H34   single    0.970  0.020  1.090
 JS6  O34  HO34  single    0.850  0.020  0.980
 JS6  C35  H35   single    0.970  0.020  1.090
 JS6  C35  H35A  single    0.970  0.020  1.090
 JS6  C36  H36   single    0.930  0.020  1.080
 JS6  C41  H41   single    0.970  0.020  1.090
 JS6  O41  HO41  single    0.850  0.020  0.980
 JS6  C42  H42   single    0.970  0.020  1.090
 JS6  C43  H43   single    0.970  0.020  1.090
 JS6  C44  H44   single    0.970  0.020  1.090
 JS6  O44  HO44  single    0.850  0.020  0.980
 JS6  C45  H45   single    0.970  0.020  1.090
 JS6  C45  H45A  single    0.970  0.020  1.090
 JS6  C46  H46   single    0.930  0.020  1.080
 JS6  C51  H51   single    0.970  0.020  1.090
 JS6  C52  H52   single    0.970  0.020  1.090
 JS6  C53  H53   single    0.970  0.020  1.090
 JS6  C53  H53A  single    0.970  0.020  1.090
 JS6  O53  HO53  single    0.850  0.020  0.980
 JS6  C54  H54   single    0.970  0.020  1.090
 JS6  C56  H56   single    0.930  0.020  1.080
 JS6  C61  H61   single    0.970  0.020  1.090
 JS6  C61  H61A  single    0.970  0.020  1.090
 JS6  O61  HO61  single    0.850  0.020  0.980
 JS6  C62  H62   single    0.970  0.020  1.090
 JS6  O62  HO62  single    0.850  0.020  0.980
 JS6  C64  H64   single    0.970  0.020  1.090
 JS6  C64  H64A  single    0.970  0.020  1.090
 JS6  N64  HN64  single    0.890  0.020  1.040
 JS6  N64  HN6A  single    0.890  0.020  1.040
 JS6  C66  H66   single    0.930  0.020  1.080

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
 JS6  H11   C11  O51   104.75  3.000
 JS6  H11   C11  C21   108.86  3.000
 JS6  O51   C11  C21   110.98  3.000
 JS6  H11   C11  O11   110.94  3.000
 JS6  O51   C11  O11   113.02  3.000
 JS6  C21   C11  O11   108.22  3.000
 JS6  C42   O11  C11   119.12  3.000
 JS6  H12   C12  C62   107.67  3.000
 JS6  H12   C12  C22   108.68  3.000
 JS6  C62   C12  C22   109.93  3.000
 JS6  H12   C12  N12   106.77  3.000
 JS6  C62   C12  N12   107.64  3.000
 JS6  C22   C12  N12   115.83  3.000
 JS6  HN1A  N12  HN12  106.47  3.000
 JS6  HN1A  N12  C12   110.06  3.000
 JS6  HN12  N12  C12   110.44  3.000
 JS6  H13   C13  O52   111.32  3.000
 JS6  H13   C13  O43   110.40  3.000
 JS6  O52   C13  O43   109.62  3.000
 JS6  H13   C13  C23   111.04  3.000
 JS6  O52   C13  C23   110.78  3.000
 JS6  O43   C13  C23   103.41  3.000
 JS6  H14   C14  O54   109.48  3.000
 JS6  H14   C14  O33   111.26  3.000
 JS6  O54   C14  O33   107.09  3.000
 JS6  H14   C14  C24   108.29  3.000
 JS6  O54   C14  C24   111.23  3.000
 JS6  O33   C14  C24   109.50  3.000
 JS6  C66   C16  C45   121.01  3.000
 JS6  C66   C16  C26   118.35  3.000
 JS6  C45   C16  C26   120.60  3.000
 JS6  H21   C21  C31   107.36  3.000
 JS6  H21   C21  N21   112.66  3.000
 JS6  C31   C21  N21   110.49  3.000
 JS6  H21   C21  C11   104.83  3.000
 JS6  C31   C21  C11   110.40  3.000
 JS6  N21   C21  C11   110.92  3.000
 JS6  HN2A  N21  HN21  105.54  3.000
 JS6  HN2A  N21  C21   108.82  3.000
 JS6  HN21  N21  C21   110.00  3.000
 JS6  H22A  C22  H22   106.85  3.000
 JS6  H22A  C22  C32   109.53  3.000
 JS6  H22   C22  C32   109.36  3.000
 JS6  H22A  C22  C12   109.77  3.000
 JS6  H22   C22  C12   109.92  3.000
 JS6  C32   C22  C12   111.30  3.000
 JS6  H23   C23  C33   108.78  3.000
 JS6  H23   C23  O23   111.65  3.000
 JS6  C33   C23  O23   109.84  3.000
 JS6  H23   C23  C13   107.28  3.000
 JS6  C33   C23  C13   102.44  3.000
 JS6  O23   C23  C13   116.29  3.000
 JS6  C23   O23  C15   117.55  3.000
 JS6  H24   C24  C34   106.52  3.000
 JS6  H24   C24  N24   113.03  3.000
 JS6  C34   C24  N24   110.38  3.000
 JS6  H24   C24  C14   107.11  3.000
 JS6  C34   C24  C14   108.85  3.000
 JS6  N24   C24  C14   110.76  3.000
 JS6  HN2B  N24  HN24  105.69  3.000
 JS6  HN2B  N24  C24   109.35  3.000
 JS6  HN24  N24  C24   109.42  3.000
 JS6  H25A  C25  H25   106.48  3.000
 JS6  H25A  C25  N25   112.45  3.000
 JS6  H25   C25  N25   109.47  3.000
 JS6  H25A  C25  C15   108.46  3.000
 JS6  H25   C25  C15   108.58  3.000
 JS6  N25   C25  C15   111.22  3.000
 JS6  HN25  N25  C35   108.17  3.000
 JS6  HN25  N25  C25   108.37  3.000
 JS6  C35   N25  C25   112.68  3.000
 JS6  H26   C26  C36   119.63  3.000
 JS6  H26   C26  C16   119.36  3.000
 JS6  C36   C26  C16   121.01  3.000
 JS6  H31   C31  C41   108.49  3.000
 JS6  H31   C31  O31   110.44  3.000
 JS6  C41   C31  O31   111.28  3.000
 JS6  H31   C31  C21   108.43  3.000
 JS6  C41   C31  C21   110.23  3.000
 JS6  O31   C31  C21   107.94  3.000
 JS6  HO31  O31  C31   107.86  3.000
 JS6  H32   C32  C42   107.35  3.000
 JS6  H32   C32  N32   111.98  3.000
 JS6  C42   C32  N32   110.12  3.000
 JS6  H32   C32  C22   107.60  3.000
 JS6  C42   C32  C22   109.96  3.000
 JS6  N32   C32  C22   109.76  3.000
 JS6  HN3A  N32  HN32  105.47  3.000
 JS6  HN3A  N32  C32   109.46  3.000
 JS6  HN32  N32  C32   108.86  3.000
 JS6  H33   C33  C43   111.56  3.000
 JS6  H33   C33  O33   110.46  3.000
 JS6  C43   C33  O33   109.58  3.000
 JS6  H33   C33  C23   111.00  3.000
 JS6  C43   C33  C23   103.02  3.000
 JS6  O33   C33  C23   111.02  3.000
 JS6  C33   O33  C14   115.52  3.000
 JS6  H34   C34  C44   108.34  3.000
 JS6  H34   C34  O34   110.38  3.000
 JS6  C44   C34  O34   110.16  3.000
 JS6  H34   C34  C24   108.18  3.000
 JS6  C44   C34  C24   113.11  3.000
 JS6  O34   C34  C24   106.65  3.000
 JS6  HO34  O34  C34   108.70  3.000
 JS6  H35A  C35  H35   106.54  3.000
 JS6  H35A  C35  C45   109.08  3.000
 JS6  H35   C35  C45   109.15  3.000
 JS6  H35A  C35  N25   112.13  3.000
 JS6  H35   C35  N25   108.92  3.000
 JS6  C45   C35  N25   110.89  3.000
 JS6  H36   C36  C46   120.15  3.000
 JS6  H36   C36  C26   119.77  3.000
 JS6  C46   C36  C26   120.08  3.000
 JS6  H41   C41  C51   108.55  3.000
 JS6  H41   C41  O41   110.91  3.000
 JS6  C51   C41  O41   111.79  3.000
 JS6  H41   C41  C31   108.26  3.000
 JS6  C51   C41  C31   109.77  3.000
 JS6  O41   C41  C31   107.50  3.000
 JS6  HO41  O41  C41   109.03  3.000
 JS6  H42   C42  C52   109.17  3.000
 JS6  H42   C42  C32   108.03  3.000
 JS6  C52   C42  C32   109.80  3.000
 JS6  H42   C42  O11   110.62  3.000
 JS6  C52   C42  O11   112.58  3.000
 JS6  C32   C42  O11   106.52  3.000
 JS6  H43   C43  C53   109.00  3.000
 JS6  H43   C43  O43   110.04  3.000
 JS6  C53   C43  O43   110.17  3.000
 JS6  H43   C43  C33   108.74  3.000
 JS6  C53   C43  C33   111.85  3.000
 JS6  O43   C43  C33   107.02  3.000
 JS6  C43   O43  C13   109.51  3.000
 JS6  H44   C44  C54   107.12  3.000
 JS6  H44   C44  O44   110.57  3.000
 JS6  C54   C44  O44   109.46  3.000
 JS6  H44   C44  C34   107.20  3.000
 JS6  C54   C44  C34   109.88  3.000
 JS6  O44   C44  C34   112.44  3.000
 JS6  HO44  O44  C44   108.53  3.000
 JS6  H45A  C45  H45   106.77  3.000
 JS6  H45A  C45  C35   109.10  3.000
 JS6  H45   C45  C35   109.26  3.000
 JS6  H45A  C45  C16   109.55  3.000
 JS6  H45   C45  C16   110.59  3.000
 JS6  C35   C45  C16   111.45  3.000
 JS6  H46   C46  C56   120.20  3.000
 JS6  H46   C46  C36   120.31  3.000
 JS6  C56   C46  C36   119.49  3.000
 JS6  H51   C51  C61   108.40  3.000
 JS6  H51   C51  O51   110.80  3.000
 JS6  C61   C51  O51   107.00  3.000
 JS6  H51   C51  C41   109.11  3.000
 JS6  C61   C51  C41   112.08  3.000
 JS6  O51   C51  C41   109.44  3.000
 JS6  C51   O51  C11   116.39  3.000
 JS6  H52   C52  C62   109.18  3.000
 JS6  H52   C52  O52   110.45  3.000
 JS6  C62   C52  O52   109.46  3.000
 JS6  H52   C52  C42   108.85  3.000
 JS6  C62   C52  C42   109.86  3.000
 JS6  O52   C52  C42   109.01  3.000
 JS6  C52   O52  C13   117.29  3.000
 JS6  H53A  C53  H53   107.06  3.000
 JS6  H53A  C53  O53   112.02  3.000
 JS6  H53   C53  O53   111.44  3.000
 JS6  H53A  C53  C43   109.46  3.000
 JS6  H53   C53  C43   107.61  3.000
 JS6  O53   C53  C43   109.12  3.000
 JS6  HO53  O53  C53   108.31  3.000
 JS6  H54   C54  C64   107.70  3.000
 JS6  H54   C54  O54   109.73  3.000
 JS6  C64   C54  O54   107.79  3.000
 JS6  H54   C54  C44   106.83  3.000
 JS6  C64   C54  C44   114.05  3.000
 JS6  O54   C54  C44   110.66  3.000
 JS6  C54   O54  C14   112.64  3.000
 JS6  H56   C56  C66   119.77  3.000
 JS6  H56   C56  C46   120.06  3.000
 JS6  C66   C56  C46   120.17  3.000
 JS6  H61A  C61  H61   107.06  3.000
 JS6  H61A  C61  O61   111.84  3.000
 JS6  H61   C61  O61   111.35  3.000
 JS6  H61A  C61  C51   109.12  3.000
 JS6  H61   C61  C51   108.33  3.000
 JS6  O61   C61  C51   109.06  3.000
 JS6  HO61  O61  C61   107.93  3.000
 JS6  H62   C62  O62   110.31  3.000
 JS6  H62   C62  C52   107.52  3.000
 JS6  O62   C62  C52   109.77  3.000
 JS6  H62   C62  C12   107.82  3.000
 JS6  O62   C62  C12   110.27  3.000
 JS6  C52   C62  C12   111.09  3.000
 JS6  HO62  O62  C62   104.62  3.000
 JS6  H64A  C64  H64   106.73  3.000
 JS6  H64A  C64  N64   108.39  3.000
 JS6  H64   C64  N64   113.78  3.000
 JS6  H64A  C64  C54   107.88  3.000
 JS6  H64   C64  C54   109.51  3.000
 JS6  N64   C64  C54   110.32  3.000
 JS6  HN6A  N64  HN64  105.60  3.000
 JS6  HN6A  N64  C64   109.11  3.000
 JS6  HN64  N64  C64   109.22  3.000
 JS6  H66   C66  C56   119.53  3.000
 JS6  H66   C66  C16   119.58  3.000
 JS6  C56   C66  C16   120.90  3.000
 JS6  H15A  C15  H15   108.03  3.000
 JS6  H15A  C15  C25   109.59  3.000
 JS6  H15   C15  C25   110.37  3.000
 JS6  H15A  C15  O23   110.95  3.000
 JS6  H15   C15  O23   111.12  3.000
 JS6  C25   C15  O23   106.78  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
 JS6  CONST_01  C46   C36  C26  C16     0.00   0.0  0
 JS6  CONST_02  C46   C56  C66  C16     0.00   0.0  0
 JS6  CONST_03  C56   C66  C16  C26     0.00   0.0  0
 JS6  CONST_04  C56   C46  C36  C26     0.00   0.0  0
 JS6  CONST_05  C66   C16  C26  C36     0.00   0.0  0
 JS6  CONST_06  C66   C56  C46  C36     0.00   0.0  0
 JS6  CONST_07  C45   C16  C26  C36   180.00   0.0  0
 JS6  CONST_08  C56   C66  C16  C45   180.00   0.0  0
 JS6  CONST_09  H36   C36  C26  C16   180.00   0.0  0
 JS6  CONST_10  H56   C56  C66  C16   180.00   0.0  0
 JS6  CONST_11  H66   C66  C16  C26   180.00   0.0  0
 JS6  CONST_12  H46   C46  C36  C26   180.00   0.0  0
 JS6  CONST_13  H26   C26  C36  C46   180.00   0.0  0
 JS6  Var_01    C35   C45  C16  C26    87.47  30.0  2
 JS6  Var_02    N25   C35  C45  C16  -176.58  30.0  1
 JS6  Var_03    C25   C15  O23  C23   165.88  30.0  1
 JS6  Var_04    HN64  N64  C64  C54    67.55  30.0  3
 JS6  Var_05    C35   N25  C25  C15  -161.18  30.0  3
 JS6  Var_06    N25   C25  C15  O23    64.36  30.0  3
 JS6  Var_07    C45   C35  N25  C25   179.28  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
 JS6  chir_01  C11  O11  C21  O51  positiv
 JS6  chir_02  C12  N12  C22  C62  positiv
 JS6  chir_03  C13  O43  O52  C23  negativ
 JS6  chir_04  C14  O33  O54  C24  negativ
 JS6  chir_05  C21  C11  N21  C31  positiv
 JS6  chir_06  C23  C13  O23  C33  positiv
 JS6  chir_07  C24  N24  C14  C34  negativ
 JS6  chir_08  C31  C21  O31  C41  negativ
 JS6  chir_09  C32  N32  C22  C42  negativ
 JS6  chir_10  C33  O33  C43  C23  positiv
 JS6  chir_11  C34  O34  C24  C44  positiv
 JS6  chir_12  C41  C31  O41  C51  positiv
 JS6  chir_13  C42  O11  C32  C52  positiv
 JS6  chir_14  C43  O43  C33  C53  negativ
 JS6  chir_15  C44  O44  C34  C54  negativ
 JS6  chir_16  C51  C41  O51  C61  positiv
 JS6  chir_17  C52  O52  C42  C62  negativ
 JS6  chir_18  C54  C44  O54  C64  negativ
 JS6  chir_19  C62  C12  C52  O62  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
 JS6  plan-1  C16  0.020
 JS6  plan-1  C26  0.020
 JS6  plan-1  C36  0.020
 JS6  plan-1  C45  0.020
 JS6  plan-1  C46  0.020
 JS6  plan-1  C56  0.020
 JS6  plan-1  C66  0.020
 JS6  plan-1  H26  0.020
 JS6  plan-1  H36  0.020
 JS6  plan-1  H46  0.020
 JS6  plan-1  H56  0.020
 JS6  plan-1  H66  0.020

