# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 07:57:25 2020
#   Inital geometry file: a 219 line input string
#   Ligand name: (1R,2R,3S,4R,6S)-4,6-diamino-2-{[2-O-{2-[(3-aminopropyl)amino]ethyl}-3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCNCCO[C@H]1[C@@H](O[C@H](CO)[C@H]1O[C@H]2O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]2N)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
#
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
 JS4  JS4  '(1R,2R,3S,4R,6S)-4,6-diamino-2-{[2-O-{2-[(3-aminopropyl)amino]ethyl}-3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside'  ligand  106  49  .  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_JS4
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
 JS4  C11   C  CH1   0   0.260   3.7696   1.6190  -0.1722
 JS4  O11   O  O2    0  -0.532   3.8865   0.6342  -1.1630
 JS4  C21   C  CH1   0  -0.145   4.3694   2.9157  -0.7188
 JS4  N21   N  NH2   0  -0.733   3.7831   3.2509  -2.0017
 JS4  C31   C  CH1   0   0.020   5.8812   2.7867  -0.8311
 JS4  O31   O  OH1   0  -0.600   6.3975   4.0336  -1.2342
 JS4  C41   C  CH1   0  -0.039   6.4709   2.3508   0.5045
 JS4  O41   O  OH1   0  -0.685   7.8563   2.1494   0.3140
 JS4  C51   C  CH1   0  -0.047   5.7851   1.0728   0.9915
 JS4  O51   O  O2    0  -0.448   4.3783   1.2633   1.0311
 JS4  C61   C  CH2   0  -0.216   6.2170   0.6993   2.3922
 JS4  O61   O  OH1   0  -0.674   5.6165  -0.5233   2.7469
 JS4  C12   C  CH1   0  -0.135   2.7166  -3.3968  -1.6550
 JS4  N12   N  NH2   0  -0.778   2.3910  -4.7918  -1.3962
 JS4  C22   C  CH2   0  -0.453   4.1929  -3.0390  -1.5868
 JS4  C32   C  CH1   0  -0.108   4.4087  -1.5555  -1.8557
 JS4  N32   N  NH2   0  -0.723   5.8242  -1.2410  -1.7634
 JS4  C42   C  CH1   0   0.008   3.6182  -0.7172  -0.8469
 JS4  C52   C  CH1   0   0.027   2.1273  -1.0574  -0.9332
 JS4  O52   O  O2    0  -0.435   1.4254  -0.2864   0.0305
 JS4  C62   C  CH1   0   0.035   1.9264  -2.5457  -0.6625
 JS4  O62   O  OH1   0  -0.671   0.5621  -2.8687  -0.7321
 JS4  C13   C  CH1   0   0.222   0.1859   0.2010  -0.3469
 JS4  C23   C  CH1   0   0.026  -0.6320   0.6368   0.8719
 JS4  O23   O  O2    0  -0.449  -1.3829  -0.3433   1.4972
 JS4  C33   C  CH1   0  -0.034  -1.5606   1.6771   0.2478
 JS4  C43   C  CH1   0   0.035  -0.6291   2.3596  -0.7502
 JS4  O43   O  O2    0  -0.508   0.3450   1.3854  -1.1087
 JS4  C53   C  CH2   0  -0.169   0.0149   3.5982  -0.1594
 JS4  O33   O  O2    0  -0.568  -2.6000   1.0438  -0.4637
 JS4  O53   O  OH1   0  -0.695   0.8237   4.2029  -1.1406
 JS4  C63   C  CH2   0  -0.202  -0.6922  -1.3185   2.2480
 JS4  C73   C  CH2   0  -0.313  -1.7155  -2.2923   2.7914
 JS4  N73   N  NH1   0  -0.565  -2.3664  -3.0167   1.7253
 JS4  C83   C  CH2   0  -0.269  -3.5328  -3.7633   2.1354
 JS4  C15   C  CH2   0  -0.440  -4.2117  -4.4263   0.9469
 JS4  C25   C  CH2   0  -0.244  -5.5828  -4.9764   1.3028
 JS4  N25   N  NH2   0  -0.810  -6.1961  -5.6356   0.1594
 JS4  C14   C  CH1   0   0.305  -3.7975   0.8183   0.2081
 JS4  C24   C  CH1   0  -0.146  -4.2627  -0.6165  -0.0316
 JS4  N24   N  NH2   0  -0.778  -4.3326  -0.8942  -1.4693
 JS4  C34   C  CH1   0  -0.036  -5.6711  -0.7966   0.5438
 JS4  O34   O  OH1   0  -0.571  -5.5708  -0.7308   1.9462
 JS4  C44   C  CH1   0   0.029  -6.6059   0.2943  -0.0123
 JS4  O44   O  OH1   0  -0.645  -6.8588   0.0821  -1.3800
 JS4  C54   C  CH1   0  -0.040  -5.9991   1.6726   0.2575
 JS4  O54   O  O2    0  -0.409  -4.7026   1.7605  -0.3043
 JS4  C64   C  CH2   0  -0.284  -6.8450   2.7951  -0.3131
 JS4  N64   N  NH2   0  -0.760  -6.3691   4.0974   0.1231
 JS4  H11   H  HCH1  0   0.238   2.7220   1.7916   0.0824
 JS4  H21   H  HCH1  0   0.157   4.1653   3.6749   0.0559
 JS4  H211  H  HNH2  0   0.333   2.7784   3.3382  -1.8924
 JS4  H212  H  HNH2  0   0.342   4.1105   4.1661  -2.2827
 JS4  H31   H  HCH1  0   0.163   6.1139   2.0160  -1.5820
 JS4  H5    H  HOH1  0   0.456   7.3537   3.9460  -1.3069
 JS4  H41   H  HCH1  0   0.241   6.2900   3.1510   1.2378
 JS4  H4    H  HOH1  0   0.449   8.3239   2.4061   1.1129
 JS4  H51   H  HCH1  0   0.256   6.0462   0.2484   0.3128
 JS4  H611  H  HCH2  0   0.225   7.3113   0.6286   2.4105
 JS4  H612  H  HCH2  0   0.247   5.9354   1.5078   3.0824
 JS4  H61   H  HOH1  0   0.442   5.9118  -0.7500   3.6334
 JS4  H121  H  HNH2  0   0.356   2.6649  -5.3685  -2.1807
 JS4  H122  H  HNH2  0   0.348   2.9164  -5.1295  -0.5972
 JS4  H221  H  HCH2  0   0.223   4.5965  -3.2935  -0.5999
 JS4  H222  H  HCH2  0   0.248   4.7486  -3.6299  -2.3203
 JS4  H32   H  HCH1  0   0.195   3.9987  -1.3367  -2.8568
 JS4  H321  H  HNH2  0   0.328   6.3300  -1.8058  -2.4354
 JS4  H322  H  HNH2  0   0.342   5.9745  -0.2829  -2.0507
 JS4  H42   H  HCH1  0   0.222   3.9823  -0.9622   0.1597
 JS4  H52   H  HCH1  0   0.248   1.7685  -0.8254  -1.9459
 JS4  H62   H  HCH1  0   0.236   2.3223  -2.7556   0.3481
 JS4  H3    H  HOH1  0   0.444   0.5452  -3.8316  -0.8479
 JS4  H13   H  HCH1  0   0.238  -0.3611  -0.5473  -0.9347
 JS4  H23   H  HCH1  0   0.245   0.0495   1.1435   1.5772
 JS4  H33   H  HCH1  0   0.225  -1.9653   2.3785   0.9864
 JS4  H43   H  HCH1  0   0.222  -1.1904   2.6546  -1.6440
 JS4  H531  H  HCH2  0   0.163  -0.7897   4.2723   0.1607
 JS4  H532  H  HCH2  0   0.210   0.5914   3.3328   0.7367
 JS4  H53   H  HOH1  0   0.454   1.2283   4.9854  -0.7551
 JS4  H631  H  HCH2  0   0.232  -0.1450  -0.8536   3.0793
 JS4  H632  H  HCH2  0   0.210   0.0342  -1.8564   1.6336
 JS4  H731  H  HCH2  0   0.238  -2.4785  -1.7372   3.3458
 JS4  H732  H  HCH2  0   0.161  -1.2119  -2.9415   3.5260
 JS4  H73   H  HNH1  0   0.348  -1.6990  -3.6160   1.2553
 JS4  H831  H  HCH2  0   0.249  -4.2313  -3.0543   2.5905
 JS4  H832  H  HCH2  0   0.182  -3.3207  -4.5256   2.9044
 JS4  H151  H  HCH2  0   0.190  -3.5794  -5.2341   0.5604
 JS4  H152  H  HCH2  0   0.189  -4.3162  -3.6962   0.1392
 JS4  H11A  H  HCH2  0   0.227  -6.2240  -4.1430   1.6039
 JS4  H12A  H  HCH2  0   0.167  -5.4920  -5.6284   2.1841
 JS4  H251  H  HNH2  0   0.325  -5.6801  -6.4819  -0.0499
 JS4  H252  H  HNH2  0   0.338  -7.1265  -5.9452   0.4092
 JS4  H14   H  HCH1  0   0.154  -3.6750   0.9667   1.2914
 JS4  H24   H  HCH1  0   0.250  -3.5682  -1.2829   0.4928
 JS4  H241  H  HNH2  0   0.304  -3.4500  -0.6691  -1.9114
 JS4  H242  H  HNH2  0   0.339  -4.4657  -1.8891  -1.6090
 JS4  H34   H  HCH1  0   0.182  -6.0605  -1.7768   0.2262
 JS4  H2    H  HOH1  0   0.462  -6.4402  -0.9029   2.3210
 JS4  H44   H  HCH1  0   0.200  -7.5664   0.2381   0.5165
 JS4  H1    H  HOH1  0   0.443  -5.9889  -0.1686  -1.7650
 JS4  H54   H  HCH1  0   0.272  -5.9431   1.8018   1.3514
 JS4  H641  H  HCH2  0   0.236  -6.8026   2.7534  -1.4031
 JS4  H642  H  HCH2  0   0.189  -7.8902   2.5956  -0.0363
 JS4  H21A  H  HNH2  0   0.315  -6.9162   4.8177  -0.3306
 JS4  H22   H  HNH2  0   0.317  -6.5515   4.2057   1.1135
 JS4  H12   H  HCH1  0   0.179   2.3457  -3.1654  -2.6607

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
 JS4  C11  O11   single  1.402  0.020  1.402
 JS4  C11  C21   single  1.530  0.020  1.530
 JS4  C11  O51   single  1.395  0.020  1.395
 JS4  C11  H11   single  0.970  0.020  1.090
 JS4  O11  C42   single  1.414  0.020  1.414
 JS4  C21  N21   single  1.450  0.020  1.450
 JS4  C21  C31   single  1.521  0.020  1.521
 JS4  C21  H21   single  0.970  0.020  1.090
 JS4  N21  H211  single  0.890  0.020  1.040
 JS4  N21  H212  single  0.890  0.020  1.040
 JS4  C31  O31   single  1.408  0.020  1.408
 JS4  C31  C41   single  1.524  0.020  1.524
 JS4  C31  H31   single  0.970  0.020  1.090
 JS4  O31  H5    single  0.850  0.020  0.980
 JS4  C41  O41   single  1.413  0.020  1.413
 JS4  C41  C51   single  1.530  0.020  1.530
 JS4  C41  H41   single  0.970  0.020  1.090
 JS4  O41  H4    single  0.850  0.020  0.980
 JS4  C51  O51   single  1.420  0.020  1.420
 JS4  C51  C61   single  1.513  0.020  1.513
 JS4  C51  H51   single  0.970  0.020  1.090
 JS4  C61  O61   single  1.408  0.020  1.408
 JS4  C61  H611  single  0.970  0.020  1.090
 JS4  C61  H612  single  0.970  0.020  1.090
 JS4  O61  H61   single  0.850  0.020  0.980
 JS4  C12  N12   single  1.456  0.020  1.456
 JS4  C12  C22   single  1.521  0.020  1.521
 JS4  C12  C62   single  1.528  0.020  1.528
 JS4  C12  H12   single  0.970  0.020  1.090
 JS4  N12  H121  single  0.890  0.020  1.040
 JS4  N12  H122  single  0.890  0.020  1.040
 JS4  C22  C32   single  1.523  0.020  1.523
 JS4  C22  H221  single  0.970  0.020  1.090
 JS4  C22  H222  single  0.970  0.020  1.090
 JS4  C32  N32   single  1.453  0.020  1.453
 JS4  C32  C42   single  1.531  0.020  1.531
 JS4  C32  H32   single  0.970  0.020  1.090
 JS4  N32  H321  single  0.890  0.020  1.040
 JS4  N32  H322  single  0.890  0.020  1.040
 JS4  C42  C52   single  1.532  0.020  1.532
 JS4  C42  H42   single  0.970  0.020  1.090
 JS4  C52  O52   single  1.420  0.020  1.420
 JS4  C52  C62   single  1.526  0.020  1.526
 JS4  C52  H52   single  0.970  0.020  1.090
 JS4  O52  C13   single  1.384  0.020  1.384
 JS4  C62  O62   single  1.404  0.020  1.404
 JS4  C62  H62   single  0.970  0.020  1.090
 JS4  O62  H3    single  0.850  0.020  0.980
 JS4  C13  C23   single  1.531  0.020  1.531
 JS4  C13  O43   single  1.417  0.020  1.417
 JS4  C13  H13   single  0.970  0.020  1.090
 JS4  C23  O23   single  1.384  0.020  1.384
 JS4  C23  C33   single  1.528  0.020  1.528
 JS4  C23  H23   single  0.970  0.020  1.090
 JS4  O23  C63   single  1.411  0.020  1.411
 JS4  C33  C43   single  1.526  0.020  1.526
 JS4  C33  O33   single  1.410  0.020  1.410
 JS4  C33  H33   single  0.970  0.020  1.090
 JS4  C43  O43   single  1.424  0.020  1.424
 JS4  C43  C53   single  1.516  0.020  1.516
 JS4  C43  H43   single  0.970  0.020  1.090
 JS4  C53  O53   single  1.408  0.020  1.408
 JS4  C53  H531  single  0.970  0.020  1.090
 JS4  C53  H532  single  0.970  0.020  1.090
 JS4  O33  C14   single  1.392  0.020  1.392
 JS4  O53  H53   single  0.850  0.020  0.980
 JS4  C63  C73   single  1.514  0.020  1.514
 JS4  C63  H631  single  0.970  0.020  1.090
 JS4  C63  H632  single  0.970  0.020  1.090
 JS4  C73  N73   single  1.444  0.020  1.444
 JS4  C73  H731  single  0.970  0.020  1.090
 JS4  C73  H732  single  0.970  0.020  1.090
 JS4  N73  C83   single  1.444  0.020  1.444
 JS4  N73  H73   single  0.890  0.020  1.040
 JS4  C83  C15   single  1.521  0.020  1.521
 JS4  C83  H831  single  0.970  0.020  1.090
 JS4  C83  H832  single  0.970  0.020  1.090
 JS4  C15  C25   single  1.520  0.020  1.520
 JS4  C15  H151  single  0.970  0.020  1.090
 JS4  C15  H152  single  0.970  0.020  1.090
 JS4  C25  N25   single  1.455  0.020  1.455
 JS4  C25  H11A  single  0.970  0.020  1.090
 JS4  C25  H12A  single  0.970  0.020  1.090
 JS4  N25  H251  single  0.890  0.020  1.040
 JS4  N25  H252  single  0.890  0.020  1.040
 JS4  C14  C24   single  1.527  0.020  1.527
 JS4  C14  O54   single  1.403  0.020  1.403
 JS4  C14  H14   single  0.970  0.020  1.090
 JS4  C24  N24   single  1.466  0.020  1.466
 JS4  C24  C34   single  1.532  0.020  1.532
 JS4  C24  H24   single  0.970  0.020  1.090
 JS4  N24  H241  single  0.890  0.020  1.040
 JS4  N24  H242  single  0.890  0.020  1.040
 JS4  C34  O34   single  1.408  0.020  1.408
 JS4  C34  C44   single  1.541  0.020  1.541
 JS4  C34  H34   single  0.970  0.020  1.090
 JS4  O34  H2    single  0.850  0.020  0.980
 JS4  C44  O44   single  1.407  0.020  1.407
 JS4  C44  C54   single  1.530  0.020  1.530
 JS4  C44  H44   single  0.970  0.020  1.090
 JS4  O44  H1    single  0.850  0.020  0.980
 JS4  C54  O54   single  1.416  0.020  1.416
 JS4  C54  C64   single  1.517  0.020  1.517
 JS4  C54  H54   single  0.970  0.020  1.090
 JS4  C64  N64   single  1.454  0.020  1.454
 JS4  C64  H641  single  0.970  0.020  1.090
 JS4  C64  H642  single  0.970  0.020  1.090
 JS4  N64  H21A  single  0.890  0.020  1.040
 JS4  N64  H22   single  0.890  0.020  1.040

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
 JS4  H11   C11  O51   104.95  3.000
 JS4  H11   C11  C21   109.00  3.000
 JS4  O51   C11  C21   110.69  3.000
 JS4  H11   C11  O11   110.85  3.000
 JS4  O51   C11  O11   113.22  3.000
 JS4  C21   C11  O11   108.07  3.000
 JS4  C42   O11  C11   119.85  3.000
 JS4  H21   C21  C31   107.09  3.000
 JS4  H21   C21  N21   112.78  3.000
 JS4  C31   C21  N21   110.86  3.000
 JS4  H21   C21  C11   105.06  3.000
 JS4  C31   C21  C11   110.13  3.000
 JS4  N21   C21  C11   110.71  3.000
 JS4  H212  N21  H211  105.81  3.000
 JS4  H212  N21  C21   108.91  3.000
 JS4  H211  N21  C21   108.97  3.000
 JS4  H31   C31  C41   108.41  3.000
 JS4  H31   C31  O31   110.31  3.000
 JS4  C41   C31  O31   111.24  3.000
 JS4  H31   C31  C21   108.64  3.000
 JS4  C41   C31  C21   110.13  3.000
 JS4  O31   C31  C21   108.08  3.000
 JS4  H5    O31  C31   107.76  3.000
 JS4  H41   C41  C51   108.76  3.000
 JS4  H41   C41  O41   110.78  3.000
 JS4  C51   C41  O41   111.31  3.000
 JS4  H41   C41  C31   108.21  3.000
 JS4  C51   C41  C31   110.15  3.000
 JS4  O41   C41  C31   107.58  3.000
 JS4  H4    O41  C41   109.09  3.000
 JS4  H51   C51  C61   108.59  3.000
 JS4  H51   C51  O51   110.67  3.000
 JS4  C61   C51  O51   106.87  3.000
 JS4  H51   C51  C41   108.87  3.000
 JS4  C61   C51  C41   111.90  3.000
 JS4  O51   C51  C41   109.93  3.000
 JS4  C51   O51  C11   116.26  3.000
 JS4  H612  C61  H611  107.00  3.000
 JS4  H612  C61  O61   111.79  3.000
 JS4  H611  C61  O61   111.44  3.000
 JS4  H612  C61  C51   109.05  3.000
 JS4  H611  C61  C51   108.44  3.000
 JS4  O61   C61  C51   109.03  3.000
 JS4  H61   O61  C61   107.83  3.000
 JS4  H12   C12  C62   107.65  3.000
 JS4  H12   C12  C22   108.66  3.000
 JS4  C62   C12  C22   110.00  3.000
 JS4  H12   C12  N12   106.83  3.000
 JS4  C62   C12  N12   107.62  3.000
 JS4  C22   C12  N12   115.77  3.000
 JS4  H122  N12  H121  106.31  3.000
 JS4  H122  N12  C12   110.08  3.000
 JS4  H121  N12  C12   110.36  3.000
 JS4  H222  C22  H221  106.93  3.000
 JS4  H222  C22  C32   109.63  3.000
 JS4  H221  C22  C32   109.45  3.000
 JS4  H222  C22  C12   109.64  3.000
 JS4  H221  C22  C12   110.07  3.000
 JS4  C32   C22  C12   111.03  3.000
 JS4  H32   C32  C42   107.29  3.000
 JS4  H32   C32  N32   112.13  3.000
 JS4  C42   C32  N32   110.03  3.000
 JS4  H32   C32  C22   107.49  3.000
 JS4  C42   C32  C22   110.10  3.000
 JS4  N32   C32  C22   109.74  3.000
 JS4  H322  N32  H321  105.40  3.000
 JS4  H322  N32  C32   109.37  3.000
 JS4  H321  N32  C32   108.87  3.000
 JS4  H42   C42  C52   108.96  3.000
 JS4  H42   C42  C32   108.09  3.000
 JS4  C52   C42  C32   110.10  3.000
 JS4  H42   C42  O11   110.81  3.000
 JS4  C52   C42  O11   112.61  3.000
 JS4  C32   C42  O11   106.14  3.000
 JS4  H52   C52  C62   109.05  3.000
 JS4  H52   C52  O52   110.45  3.000
 JS4  C62   C52  O52   110.13  3.000
 JS4  H52   C52  C42   108.83  3.000
 JS4  C62   C52  C42   109.56  3.000
 JS4  O52   C52  C42   108.80  3.000
 JS4  C13   O52  C52   116.67  3.000
 JS4  H62   C62  O62   110.47  3.000
 JS4  H62   C62  C52   107.47  3.000
 JS4  O62   C62  C52   110.10  3.000
 JS4  H62   C62  C12   107.63  3.000
 JS4  O62   C62  C12   110.02  3.000
 JS4  C52   C62  C12   111.10  3.000
 JS4  H3    O62  C62   104.55  3.000
 JS4  H13   C13  O43   109.74  3.000
 JS4  H13   C13  C23   110.74  3.000
 JS4  O43   C13  C23   104.48  3.000
 JS4  H13   C13  O52   110.62  3.000
 JS4  O43   C13  O52   109.89  3.000
 JS4  C23   C13  O52   111.19  3.000
 JS4  H23   C23  C33   108.88  3.000
 JS4  H23   C23  O23   111.80  3.000
 JS4  C33   C23  O23   109.69  3.000
 JS4  H23   C23  C13   108.03  3.000
 JS4  C33   C23  C13   101.14  3.000
 JS4  O23   C23  C13   116.61  3.000
 JS4  C63   O23  C23   117.65  3.000
 JS4  H33   C33  O33   110.81  3.000
 JS4  H33   C33  C43   112.33  3.000
 JS4  O33   C33  C43   108.71  3.000
 JS4  H33   C33  C23   112.64  3.000
 JS4  O33   C33  C23   110.39  3.000
 JS4  C43   C33  C23   101.58  3.000
 JS4  H43   C43  C53   108.39  3.000
 JS4  H43   C43  O43   109.23  3.000
 JS4  C53   C43  O43   111.50  3.000
 JS4  H43   C43  C33   109.95  3.000
 JS4  C53   C43  C33   111.70  3.000
 JS4  O43   C43  C33   106.04  3.000
 JS4  C43   O43  C13   111.08  3.000
 JS4  H532  C53  H531  107.18  3.000
 JS4  H532  C53  O53   111.77  3.000
 JS4  H531  C53  O53   111.14  3.000
 JS4  H532  C53  C43   110.10  3.000
 JS4  H531  C53  C43   107.70  3.000
 JS4  O53   C53  C43   108.86  3.000
 JS4  C14   O33  C33   117.62  3.000
 JS4  H53   O53  C53   108.17  3.000
 JS4  H632  C63  H631  107.62  3.000
 JS4  H632  C63  C73   109.54  3.000
 JS4  H631  C63  C73   109.72  3.000
 JS4  H632  C63  O23   111.49  3.000
 JS4  H631  C63  O23   110.73  3.000
 JS4  C73   C63  O23   107.74  3.000
 JS4  H732  C73  H731  106.24  3.000
 JS4  H732  C73  N73   113.74  3.000
 JS4  H731  C73  N73   108.31  3.000
 JS4  H732  C73  C63   108.02  3.000
 JS4  H731  C73  C63   109.08  3.000
 JS4  N73   C73  C63   111.26  3.000
 JS4  H73   N73  C83   110.99  3.000
 JS4  H73   N73  C73   110.03  3.000
 JS4  C83   N73  C73   114.44  3.000
 JS4  H832  C83  H831  106.29  3.000
 JS4  H832  C83  C15   109.23  3.000
 JS4  H831  C83  C15   108.82  3.000
 JS4  H832  C83  N73   113.56  3.000
 JS4  H831  C83  N73   107.38  3.000
 JS4  C15   C83  N73   111.34  3.000
 JS4  H152  C15  H151  106.66  3.000
 JS4  H152  C15  C25   109.17  3.000
 JS4  H151  C15  C25   109.65  3.000
 JS4  H152  C15  C83   109.19  3.000
 JS4  H151  C15  C83   109.84  3.000
 JS4  C25   C15  C83   112.18  3.000
 JS4  H12A  C25  H11A  106.23  3.000
 JS4  H12A  C25  N25   113.32  3.000
 JS4  H11A  C25  N25   108.32  3.000
 JS4  H12A  C25  C15   109.13  3.000
 JS4  H11A  C25  C15   108.52  3.000
 JS4  N25   C25  C15   111.11  3.000
 JS4  H252  N25  H251  105.29  3.000
 JS4  H252  N25  C25   109.39  3.000
 JS4  H251  N25  C25   109.03  3.000
 JS4  H14   C14  O54   109.92  3.000
 JS4  H14   C14  C24   108.38  3.000
 JS4  O54   C14  C24   112.14  3.000
 JS4  H14   C14  O33   110.96  3.000
 JS4  O54   C14  O33   105.66  3.000
 JS4  C24   C14  O33   109.79  3.000
 JS4  H24   C24  C34   109.35  3.000
 JS4  H24   C24  N24   112.60  3.000
 JS4  C34   C24  N24   107.59  3.000
 JS4  H24   C24  C14   107.64  3.000
 JS4  C34   C24  C14   109.36  3.000
 JS4  N24   C24  C14   110.27  3.000
 JS4  H242  N24  H241  105.81  3.000
 JS4  H242  N24  C24   109.11  3.000
 JS4  H241  N24  C24   110.16  3.000
 JS4  H34   C34  C44   108.15  3.000
 JS4  H34   C34  O34   110.73  3.000
 JS4  C44   C34  O34   111.71  3.000
 JS4  H34   C34  C24   108.74  3.000
 JS4  C44   C34  C24   109.82  3.000
 JS4  O34   C34  C24   107.65  3.000
 JS4  H2    O34  C34   108.38  3.000
 JS4  H44   C44  C54   107.95  3.000
 JS4  H44   C44  O44   107.65  3.000
 JS4  C54   C44  O44   112.25  3.000
 JS4  H44   C44  C34   108.71  3.000
 JS4  C54   C44  C34   109.49  3.000
 JS4  O44   C44  C34   110.68  3.000
 JS4  H1    O44  C44   105.06  3.000
 JS4  H54   C54  C64   108.35  3.000
 JS4  H54   C54  O54   109.86  3.000
 JS4  C64   C54  O54   108.39  3.000
 JS4  H54   C54  C44   107.50  3.000
 JS4  C64   C54  C44   112.28  3.000
 JS4  O54   C54  C44   110.44  3.000
 JS4  C54   O54  C14   113.83  3.000
 JS4  H642  C64  H641  106.34  3.000
 JS4  H642  C64  N64   113.47  3.000
 JS4  H641  C64  N64   108.73  3.000
 JS4  H642  C64  C54   107.53  3.000
 JS4  H641  C64  C54   109.01  3.000
 JS4  N64   C64  C54   111.56  3.000
 JS4  H22   N64  H21A  105.37  3.000
 JS4  H22   N64  C64   109.28  3.000
 JS4  H21A  N64  C64   109.03  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
 JS4  Var_01  C73   C63  O23  C23  -178.28  30.0  3
 JS4  Var_02  H21A  N64  C64  C54   175.97  30.0  3
 JS4  Var_03  N73   C73  C63  O23    64.85  30.0  3
 JS4  Var_04  C83   N73  C73  C63  -168.20  30.0  3
 JS4  Var_05  C15   C83  N73  C73   176.44  30.0  3
 JS4  Var_06  C25   C15  C83  N73  -168.40  30.0  3
 JS4  Var_07  N25   C25  C15  C83  -178.52  30.0  3
 JS4  Var_08  H251  N25  C25  C15    68.52  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
 JS4  chir_01  C11  O11  C21  O51  positiv
 JS4  chir_02  C21  N21  C31  C11  positiv
 JS4  chir_03  C31  O31  C21  C41  positiv
 JS4  chir_04  C41  O41  C31  C51  negativ
 JS4  chir_05  C51  O51  C41  C61  negativ
 JS4  chir_06  C12  N12  C22  C62  positiv
 JS4  chir_07  C32  N32  C42  C22  positiv
 JS4  chir_08  C42  O11  C52  C32  negativ
 JS4  chir_09  C52  O52  C62  C42  positiv
 JS4  chir_10  C62  O62  C52  C12  positiv
 JS4  chir_11  C13  O52  O43  C23  positiv
 JS4  chir_12  C23  O23  C33  C13  positiv
 JS4  chir_13  C33  O33  C23  C43  negativ
 JS4  chir_14  C43  O43  C33  C53  negativ
 JS4  chir_15  C14  O33  O54  C24  negativ
 JS4  chir_16  C24  N24  C34  C14  positiv
 JS4  chir_17  C34  O34  C24  C44  positiv
 JS4  chir_18  C44  O44  C54  C34  positiv
 JS4  chir_19  C54  O54  C44  C64  positiv

