# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 29 12:56:14 2022
#   Inital geometry file: a 333 line input string
#   Ligand name: 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-mannopyranosyl]-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10Z,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O
#
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
 JXD  JXD  2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-mannopyranosyl]-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10Z,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose  ligand  143  67  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JXD
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
 JXD  C10   C  CH1    0  -0.012   -9.8522  22.9538  12.1086
 JXD  C12   C  CH1    0   0.065   -8.3289  22.9847  12.2110
 JXD  C14   C  CH1    0  -0.199   -7.6725  22.6761  10.8634
 JXD  C02   C  CH1    0   0.026   -8.7836  19.3943   7.7525
 JXD  C03   C  CH1    0  -0.009   -7.6146  19.7447   8.6721
 JXD  C05   C  CH1    0   0.330   -8.2279  21.3488  10.3533
 JXD  C07   C  CH1    0  -0.016  -10.3022  21.6336  11.4680
 JXD  C08   C  CH2    0  -0.159  -11.7881  21.6140  11.1840
 JXD  C19   C  CH1    0  -0.003   -6.2817  19.6351   7.9275
 JXD  C23   C  CH1    0   0.279   -7.1161  18.0015   6.4274
 JXD  C31   C  CH2    0  -0.225   -9.4571  20.7918   0.8770
 JXD  C32   C  C1     0  -0.309   -8.5383  19.7379   0.3375
 JXD  C33   C  C      0   0.131   -8.9167  18.6651  -0.3618
 JXD  C34   C  CH2    0  -0.514  -10.3470  18.3632  -0.7227
 JXD  C35   C  CH2    0  -0.483  -11.0731  17.5970   0.3956
 JXD  C36   C  C1     0  -0.260  -12.4761  17.2521   0.0052
 JXD  C37   C  C      0   0.114  -13.0607  16.0516   0.0214
 JXD  C38   C  CH2    0  -0.528  -12.3847  14.7914   0.4833
 JXD  C39   C  CH2    0  -0.482  -11.9042  13.8856  -0.6614
 JXD  C40   C  C1     0  -0.275  -11.2203  12.6661  -0.1211
 JXD  C41   C  C      0   0.110  -11.7526  11.4646   0.1215
 JXD  C42   C  CH2    0  -0.487  -13.1786  11.0928  -0.1838
 JXD  C43   C  CH2    0  -0.512  -14.0209  10.7518   1.0595
 JXD  C44   C  C1     0  -0.244  -14.1128  11.8893   2.0272
 JXD  C45   C  C      0   0.077  -15.2021  12.5641   2.4033
 JXD  C46   C  CH2    0  -0.462  -15.1563  13.7348   3.3525
 JXD  C47   C  CH2    0  -0.540  -13.8183  14.1028   3.9901
 JXD  C48   C  C1     0  -0.243  -13.3360  13.1186   5.0101
 JXD  C49   C  C      0   0.108  -12.1290  12.5554   5.1149
 JXD  C50   C  CH2    0  -0.481  -11.8269  11.6251   6.2593
 JXD  C51   C  CH2    0  -0.494  -10.7336  12.1529   7.2013
 JXD  C52   C  C1     0  -0.256  -10.5874  11.2878   8.4136
 JXD  C53   C  C      0   0.084   -9.6246  10.4000   8.6743
 JXD  C54   C  CH3    0  -0.703   -9.6409   9.5917   9.9390
 JXD  C55   C  CH3    0  -0.718   -8.4624  10.1122   7.7707
 JXD  C56   C  CH3    0  -0.757  -10.9915  12.7874   4.1628
 JXD  C57   C  CH3    0  -0.722  -16.5922  12.2727   1.9154
 JXD  C58   C  CH3    0  -0.716  -10.9239  10.3759   0.7426
 JXD  C59   C  CH3    0  -0.722  -14.4853  15.8767  -0.4213
 JXD  C60   C  CH3    0  -0.716   -7.9236  17.6209  -0.7764
 JXD  C63   C  CH1    0  -0.136   -8.5148  18.0647   7.0535
 JXD  N15   N  NH1    0  -0.601   -7.8738  23.7210   9.8929
 JXD  N64   N  NH1    0  -0.666   -9.5320  17.8106   6.0683
 JXD  O01   O  OH1    0  -0.684   -9.9950  19.2395   8.4455
 JXD  O04   O  O2     0  -0.505   -7.7079  21.0942   9.1100
 JXD  O06   O  O2     0  -0.519   -9.6317  21.4495  10.2321
 JXD  O09   O  OH1    0  -0.661  -12.1377  20.3405  10.6997
 JXD  O11   O  OH1    0  -0.667  -10.3546  23.0866  13.4195
 JXD  O13   O  OH1    0  -0.657   -7.8523  24.2236  12.6563
 JXD  O22   O  O2     0  -0.494   -6.1461  18.3427   7.3664
 JXD  O24   O  O2     0  -0.644   -7.0173  18.8506   5.3183
 JXD  O29   O  OP    -1  -0.770  -10.1582  20.1515   4.5976
 JXD  O30   O  O2     0  -0.600  -10.0474  20.4446   2.1308
 JXD  O61   O  O      0  -0.785   -8.1328  21.4296   3.5493
 JXD  P25   P  P      0   1.366   -6.9853  18.3145   3.7524
 JXD  P28   P  P      0   1.387   -9.1504  20.3385   3.4913
 JXD  H101  H  HCH1   0   0.229  -10.1882  23.7895  11.4781
 JXD  H121  H  HCH1   0   0.219   -8.0349  22.1769  12.9013
 JXD  H141  H  HCH1   0   0.297   -6.6027  22.5430  11.0280
 JXD  H201  H  HCH2   0   0.218   -5.1061  20.9311   9.1399
 JXD  H202  H  HCH2   0   0.214   -4.1748  19.7813   8.1883
 JXD  H021  H  HCH1   0   0.209   -8.8591  20.1895   6.9952
 JXD  H031  H  HCH1   0   0.237   -7.6197  19.0628   9.5324
 JXD  H051  H  HCH1   0   0.221   -7.9775  20.5506  11.0731
 JXD  H071  H  HCH1   0   0.232  -10.0535  20.8106  12.1571
 JXD  H082  H  HCH2   0   0.206  -12.3231  21.8525  12.1107
 JXD  H081  H  HCH2   0   0.207  -12.0206  22.4076  10.4615
 JXD  H172  H  HCH3   0   0.268   -4.9241  25.2259   9.4659
 JXD  H173  H  HCH3   0   0.264   -5.4892  24.5556  11.0017
 JXD  H171  H  HCH3   0   0.271   -5.1170  23.4810   9.6608
 JXD  H191  H  HCH1   0   0.233   -6.2605  20.4013   7.1395
 JXD  H231  H  HCH1   0   0.237   -6.9041  16.9694   6.1403
 JXD  H312  H  HCH2   0   0.221   -8.9208  21.7403   0.9678
 JXD  H311  H  HCH2   0   0.226  -10.2947  20.9616   0.1985
 JXD  H321  H  H      0   0.223   -7.4894  19.8348   0.5998
 JXD  H342  H  HCH2   0   0.238  -10.9025  19.2782  -0.9440
 JXD  H341  H  HCH2   0   0.237  -10.3705  17.7626  -1.6367
 JXD  H351  H  HCH2   0   0.234  -10.5002  16.7059   0.6603
 JXD  H352  H  HCH2   0   0.242  -11.0851  18.2320   1.2853
 JXD  H361  H  H      0   0.217  -13.0709  18.0970  -0.3380
 JXD  H381  H  HCH2   0   0.251  -13.0961  14.2147   1.0802
 JXD  H382  H  HCH2   0   0.237  -11.5412  15.0075   1.1427
 JXD  H391  H  HCH2   0   0.233  -11.2034  14.4454  -1.2874
 JXD  H392  H  HCH2   0   0.235  -12.7488  13.6248  -1.3020
 JXD  H401  H  H      0   0.219  -10.1773  12.8110   0.1519
 JXD  H422  H  HCH2   0   0.234  -13.1765  10.2124  -0.8360
 JXD  H421  H  HCH2   0   0.233  -13.6824  11.8873  -0.7366
 JXD  H431  H  HCH2   0   0.241  -15.0056  10.4284   0.7213
 JXD  H432  H  HCH2   0   0.230  -13.5797   9.8863   1.5645
 JXD  H441  H  H      0   0.244  -13.1599  12.1870   2.4513
 JXD  H461  H  HCH2   0   0.239  -15.5308  14.6109   2.8091
 JXD  H462  H  HCH2   0   0.228  -15.8942  13.5661   4.1464
 JXD  H471  H  HCH2   0   0.244  -13.9622  15.0674   4.4889
 JXD  H472  H  HCH2   0   0.245  -13.0677  14.2849   3.2204
 JXD  H481  H  H      0   0.215  -14.0735  12.8626   5.7691
 JXD  H502  H  HCH2   0   0.224  -11.5034  10.6527   5.8706
 JXD  H501  H  HCH2   0   0.231  -12.7377  11.4425   6.8359
 JXD  H512  H  HCH2   0   0.230  -11.0028  13.1662   7.5147
 JXD  H511  H  HCH2   0   0.236   -9.7904  12.2407   6.6612
 JXD  H521  H  H      0   0.219  -11.3875  11.3871   9.1441
 JXD  H543  H  HCH3   0   0.234  -10.5010   9.8252  10.5664
 JXD  H541  H  HCH3   0   0.228   -9.6627   8.5209   9.7197
 JXD  H542  H  HCH3   0   0.229   -8.7365   9.7667  10.5280
 JXD  H553  H  HCH3   0   0.239   -8.4640  10.7029   6.8568
 JXD  H551  H  HCH3   0   0.233   -7.5168  10.2954   8.2874
 JXD  H552  H  HCH3   0   0.233   -8.4563   9.0575   7.4839
 JXD  H561  H  HCH3   0   0.240  -11.2866  13.3116   3.2552
 JXD  H563  H  HCH3   0   0.249  -10.2022  13.3804   4.6300
 JXD  H562  H  HCH3   0   0.234  -10.5399  11.8363   3.8686
 JXD  H573  H  HCH3   0   0.232  -17.0340  13.1646   1.4635
 JXD  H571  H  HCH3   0   0.239  -16.6409  11.4725   1.1805
 JXD  H572  H  HCH3   0   0.233  -17.2424  11.9960   2.7494
 JXD  H582  H  HCH3   0   0.237   -9.8816  10.6749   0.8523
 JXD  H581  H  HCH3   0   0.234  -11.2944  10.1072   1.7353
 JXD  H583  H  HCH3   0   0.229  -10.9540   9.4631   0.1420
 JXD  H593  H  HCH3   0   0.236  -14.9285  16.8136  -0.7581
 JXD  H592  H  HCH3   0   0.232  -14.5647  15.1564  -1.2398
 JXD  H591  H  HCH3   0   0.234  -15.1000  15.4846   0.3942
 JXD  H602  H  HCH3   0   0.237   -6.9191  17.8392  -0.4147
 JXD  H601  H  HCH3   0   0.235   -8.2153  16.6398  -0.3922
 JXD  H603  H  HCH3   0   0.234   -7.8840  17.5273  -1.8645
 JXD  H631  H  HCH1   0   0.252   -8.5538  17.2780   7.8136
 JXD  H663  H  HCH3   0   0.264  -11.6418  15.8152   4.7525
 JXD  H662  H  HCH3   0   0.242  -11.2632  17.4782   4.2645
 JXD  H661  H  HCH3   0   0.255  -10.3127  16.1268   3.6461
 JXD  H151  H  HNH1   0   0.387   -8.8053  23.8368   9.5180
 JXD  H641  H  HNH1   0   0.434   -9.8542  18.6164   5.5207
 JXD  H011  H  HOH1   0   0.452  -10.1741  20.0337   8.9680
 JXD  H091  H  HOH1   0   0.458  -13.0605  20.3614  10.4306
 JXD  H111  H  HOH1   0   0.461  -11.2069  23.5305  13.3924
 JXD  H131  H  HOH1   0   0.451   -8.2608  24.4135  13.5078
 JXD  H211  H  HOH1   0   0.456   -4.3696  19.2327  10.4872
 JXD  C16   C  C      0   0.496   -6.9561  24.5877   9.4123
 JXD  C17   C  CH3    0  -0.819   -5.5407  24.4536   9.9177
 JXD  C65   C  C      0   0.517   -9.8689  16.5746   5.6785
 JXD  O18   O  O      0  -0.489   -7.2690  25.4401   8.5938
 JXD  O26   O  O      0  -0.779   -7.0848  16.8221   3.7181
 JXD  O27   O  O2     0  -0.740   -8.4314  18.8863   3.2263
 JXD  O62   O  OP    -1  -0.774   -5.8689  19.0316   3.0663
 JXD  C20   C  CH2    0  -0.194   -5.0760  19.8874   8.8070
 JXD  O21   O  OH1    0  -0.667   -5.0782  18.9858   9.8868
 JXD  C66   C  CH3    0  -0.792  -10.8369  16.5109   4.5230
 JXD  O67   O  O      0  -0.513   -9.4330  15.5562   6.2093

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
 JXD  C54  C53   single  1.501  0.020  1.501
 JXD  C55  C53   single  1.500  0.020  1.500
 JXD  C53  C52   double  1.335  0.020  1.335
 JXD  C52  C51   single  1.496  0.020  1.496
 JXD  C51  C50   single  1.537  0.020  1.537
 JXD  C43  C42   single  1.540  0.020  1.540
 JXD  C43  C44   single  1.496  0.020  1.496
 JXD  C42  C41   single  1.505  0.020  1.505
 JXD  C44  C45   double  1.335  0.020  1.335
 JXD  C50  C49   single  1.505  0.020  1.505
 JXD  C57  C45   single  1.502  0.020  1.502
 JXD  C58  C41   single  1.503  0.020  1.503
 JXD  C41  C40   double  1.336  0.020  1.336
 JXD  C45  C46   single  1.508  0.020  1.508
 JXD  C48  C49   double  1.336  0.020  1.336
 JXD  C48  C47   single  1.497  0.020  1.497
 JXD  C49  C56   single  1.501  0.020  1.501
 JXD  C46  C47   single  1.527  0.020  1.527
 JXD  C40  C39   single  1.499  0.020  1.499
 JXD  C60  C33   single  1.499  0.020  1.499
 JXD  C39  C38   single  1.537  0.020  1.537
 JXD  O26  P25   deloc   1.496  0.020  1.496
 JXD  C33  C34   single  1.506  0.020  1.506
 JXD  C33  C32   double  1.335  0.020  1.335
 JXD  C34  C35   single  1.538  0.020  1.538
 JXD  O62  P25   deloc   1.494  0.020  1.494
 JXD  C38  C37   single  1.503  0.020  1.503
 JXD  P25  O24   single  1.655  0.020  1.655
 JXD  P25  O27   single  1.642  0.020  1.642
 JXD  C32  C31   single  1.499  0.020  1.499
 JXD  C35  C36   single  1.497  0.020  1.497
 JXD  C37  C36   double  1.335  0.020  1.335
 JXD  C37  C59   single  1.502  0.020  1.502
 JXD  O24  C23   single  1.400  0.020  1.400
 JXD  O27  P28   single  1.642  0.020  1.642
 JXD  O22  C23   single  1.393  0.020  1.393
 JXD  O22  C19   single  1.415  0.020  1.415
 JXD  C23  C63   single  1.534  0.020  1.534
 JXD  C31  O30   single  1.429  0.020  1.429
 JXD  C20  O21   single  1.407  0.020  1.407
 JXD  C20  C19   single  1.514  0.020  1.514
 JXD  C19  C03   single  1.531  0.020  1.531
 JXD  O61  P28   deloc   1.493  0.020  1.493
 JXD  P28  O30   single  1.633  0.020  1.633
 JXD  P28  O29   deloc   1.508  0.020  1.508
 JXD  O67  C65   double  1.228  0.020  1.228
 JXD  C63  N64   single  1.439  0.020  1.439
 JXD  C63  C02   single  1.526  0.020  1.526
 JXD  C65  N64   single  1.339  0.020  1.339
 JXD  C65  C66   single  1.509  0.020  1.509
 JXD  C17  C16   single  1.509  0.020  1.509
 JXD  C03  C02   single  1.528  0.020  1.528
 JXD  C03  O04   single  1.422  0.020  1.422
 JXD  C02  O01   single  1.404  0.020  1.404
 JXD  O18  C16   double  1.222  0.020  1.222
 JXD  C16  N15   single  1.351  0.020  1.351
 JXD  O04  C05   single  1.372  0.020  1.372
 JXD  N15  C14   single  1.440  0.020  1.440
 JXD  C14  C05   single  1.527  0.020  1.527
 JXD  C14  C12   single  1.530  0.020  1.530
 JXD  C05  O06   single  1.413  0.020  1.413
 JXD  O06  C07   single  1.418  0.020  1.418
 JXD  C12  O13   single  1.400  0.020  1.400
 JXD  C12  C10   single  1.527  0.020  1.527
 JXD  C07  C10   single  1.535  0.020  1.535
 JXD  C07  C08   single  1.513  0.020  1.513
 JXD  C10  O11   single  1.410  0.020  1.410
 JXD  O09  C08   single  1.407  0.020  1.407
 JXD  C10  H101  single  0.970  0.020  1.090
 JXD  C12  H121  single  0.970  0.020  1.090
 JXD  C14  H141  single  0.970  0.020  1.090
 JXD  C20  H201  single  0.970  0.020  1.090
 JXD  C20  H202  single  0.970  0.020  1.090
 JXD  C02  H021  single  0.970  0.020  1.090
 JXD  C03  H031  single  0.970  0.020  1.090
 JXD  C05  H051  single  0.970  0.020  1.090
 JXD  C07  H071  single  0.970  0.020  1.090
 JXD  C08  H082  single  0.970  0.020  1.090
 JXD  C08  H081  single  0.970  0.020  1.090
 JXD  C17  H172  single  0.970  0.020  1.090
 JXD  C17  H173  single  0.970  0.020  1.090
 JXD  C17  H171  single  0.970  0.020  1.090
 JXD  C19  H191  single  0.970  0.020  1.090
 JXD  C23  H231  single  0.970  0.020  1.090
 JXD  C31  H312  single  0.970  0.020  1.090
 JXD  C31  H311  single  0.970  0.020  1.090
 JXD  C32  H321  single  0.930  0.020  1.080
 JXD  C34  H342  single  0.970  0.020  1.090
 JXD  C34  H341  single  0.970  0.020  1.090
 JXD  C35  H351  single  0.970  0.020  1.090
 JXD  C35  H352  single  0.970  0.020  1.090
 JXD  C36  H361  single  0.930  0.020  1.080
 JXD  C38  H381  single  0.970  0.020  1.090
 JXD  C38  H382  single  0.970  0.020  1.090
 JXD  C39  H391  single  0.970  0.020  1.090
 JXD  C39  H392  single  0.970  0.020  1.090
 JXD  C40  H401  single  0.930  0.020  1.080
 JXD  C42  H422  single  0.970  0.020  1.090
 JXD  C42  H421  single  0.970  0.020  1.090
 JXD  C43  H431  single  0.970  0.020  1.090
 JXD  C43  H432  single  0.970  0.020  1.090
 JXD  C44  H441  single  0.930  0.020  1.080
 JXD  C46  H461  single  0.970  0.020  1.090
 JXD  C46  H462  single  0.970  0.020  1.090
 JXD  C47  H471  single  0.970  0.020  1.090
 JXD  C47  H472  single  0.970  0.020  1.090
 JXD  C48  H481  single  0.930  0.020  1.080
 JXD  C50  H502  single  0.970  0.020  1.090
 JXD  C50  H501  single  0.970  0.020  1.090
 JXD  C51  H512  single  0.970  0.020  1.090
 JXD  C51  H511  single  0.970  0.020  1.090
 JXD  C52  H521  single  0.930  0.020  1.080
 JXD  C54  H543  single  0.970  0.020  1.090
 JXD  C54  H541  single  0.970  0.020  1.090
 JXD  C54  H542  single  0.970  0.020  1.090
 JXD  C55  H553  single  0.970  0.020  1.090
 JXD  C55  H551  single  0.970  0.020  1.090
 JXD  C55  H552  single  0.970  0.020  1.090
 JXD  C56  H561  single  0.970  0.020  1.090
 JXD  C56  H563  single  0.970  0.020  1.090
 JXD  C56  H562  single  0.970  0.020  1.090
 JXD  C57  H573  single  0.970  0.020  1.090
 JXD  C57  H571  single  0.970  0.020  1.090
 JXD  C57  H572  single  0.970  0.020  1.090
 JXD  C58  H582  single  0.970  0.020  1.090
 JXD  C58  H581  single  0.970  0.020  1.090
 JXD  C58  H583  single  0.970  0.020  1.090
 JXD  C59  H593  single  0.970  0.020  1.090
 JXD  C59  H592  single  0.970  0.020  1.090
 JXD  C59  H591  single  0.970  0.020  1.090
 JXD  C60  H602  single  0.970  0.020  1.090
 JXD  C60  H601  single  0.970  0.020  1.090
 JXD  C60  H603  single  0.970  0.020  1.090
 JXD  C63  H631  single  0.970  0.020  1.090
 JXD  C66  H663  single  0.970  0.020  1.090
 JXD  C66  H662  single  0.970  0.020  1.090
 JXD  C66  H661  single  0.970  0.020  1.090
 JXD  N15  H151  single  0.860  0.020  1.020
 JXD  N64  H641  single  0.860  0.020  1.020
 JXD  O01  H011  single  0.850  0.020  0.980
 JXD  O09  H091  single  0.850  0.020  0.980
 JXD  O11  H111  single  0.850  0.020  0.980
 JXD  O13  H131  single  0.850  0.020  0.980
 JXD  O21  H211  single  0.850  0.020  0.980

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
 JXD  H101  C10  O11   110.65  3.000
 JXD  H101  C10  C07   108.95  3.000
 JXD  O11   C10  C07   111.37  3.000
 JXD  H101  C10  C12   109.14  3.000
 JXD  O11   C10  C12   106.93  3.000
 JXD  C07   C10  C12   109.75  3.000
 JXD  H121  C12  O13   111.00  3.000
 JXD  H121  C12  C14   106.81  3.000
 JXD  O13   C12  C14   108.21  3.000
 JXD  H121  C12  C10   107.05  3.000
 JXD  O13   C12  C10   112.26  3.000
 JXD  C14   C12  C10   111.39  3.000
 JXD  H141  C14  N15   109.11  3.000
 JXD  H141  C14  C05   107.53  3.000
 JXD  N15   C14  C05   110.78  3.000
 JXD  H141  C14  C12   108.20  3.000
 JXD  C05   C14  C12   108.27  3.000
 JXD  N15   C14  C12   112.78  3.000
 JXD  H021  C02  O01   111.10  3.000
 JXD  H021  C02  C63   109.05  3.000
 JXD  O01   C02  C63   106.38  3.000
 JXD  H021  C02  C03   107.51  3.000
 JXD  O01   C02  C03   112.85  3.000
 JXD  C63   C02  C03   109.92  3.000
 JXD  H031  C03  O04   110.36  3.000
 JXD  H031  C03  C19   109.93  3.000
 JXD  O04   C03  C19   105.96  3.000
 JXD  H031  C03  C02   109.00  3.000
 JXD  O04   C03  C02   110.65  3.000
 JXD  C19   C03  C02   110.92  3.000
 JXD  H051  C05  O06   109.45  3.000
 JXD  H051  C05  O04   111.78  3.000
 JXD  O06   C05  O04   108.19  3.000
 JXD  H051  C05  C14   109.17  3.000
 JXD  O06   C05  C14   109.16  3.000
 JXD  O04   C05  C14   109.05  3.000
 JXD  H071  C07  O06   109.96  3.000
 JXD  H071  C07  C08   109.23  3.000
 JXD  O06   C07  C08   107.40  3.000
 JXD  H071  C07  C10   108.38  3.000
 JXD  C08   C07  C10   112.18  3.000
 JXD  O06   C07  C10   109.68  3.000
 JXD  H081  C08  H082  107.19  3.000
 JXD  H081  C08  O09   112.04  3.000
 JXD  H082  C08  O09   111.51  3.000
 JXD  H081  C08  C07   108.79  3.000
 JXD  H082  C08  C07   108.53  3.000
 JXD  O09   C08  C07   108.69  3.000
 JXD  H191  C19  O22   110.52  3.000
 JXD  H191  C19  C03   108.40  3.000
 JXD  O22   C19  C03   109.98  3.000
 JXD  H191  C19  C20   106.55  3.000
 JXD  C03   C19  C20   113.52  3.000
 JXD  O22   C19  C20   107.83  3.000
 JXD  H231  C23  O24   110.56  3.000
 JXD  H231  C23  O22   105.88  3.000
 JXD  O24   C23  O22   109.66  3.000
 JXD  H231  C23  C63   108.86  3.000
 JXD  O22   C23  C63   110.48  3.000
 JXD  O24   C23  C63   111.26  3.000
 JXD  H311  C31  H312  107.05  3.000
 JXD  H311  C31  O30   105.45  3.000
 JXD  H312  C31  O30   109.91  3.000
 JXD  H311  C31  C32   110.87  3.000
 JXD  H312  C31  C32   109.83  3.000
 JXD  O30   C31  C32   113.47  3.000
 JXD  H321  C32  C33   118.16  3.000
 JXD  H321  C32  C31   116.28  3.000
 JXD  C33   C32  C31   125.43  3.000
 JXD  C60   C33  C34   115.04  3.000
 JXD  C34   C33  C32   123.76  3.000
 JXD  C60   C33  C32   121.11  3.000
 JXD  H341  C34  H342  106.23  3.000
 JXD  H341  C34  C35   108.90  3.000
 JXD  H342  C34  C35   108.93  3.000
 JXD  H341  C34  C33   109.31  3.000
 JXD  H342  C34  C33   111.31  3.000
 JXD  C35   C34  C33   111.97  3.000
 JXD  H352  C35  H351  106.41  3.000
 JXD  H352  C35  C36   109.63  3.000
 JXD  H351  C35  C36   111.54  3.000
 JXD  H352  C35  C34   107.91  3.000
 JXD  H351  C35  C34   109.58  3.000
 JXD  C36   C35  C34   111.57  3.000
 JXD  H361  C36  C37   117.54  3.000
 JXD  H361  C36  C35   114.55  3.000
 JXD  C37   C36  C35   127.91  3.000
 JXD  C59   C37  C38   114.81  3.000
 JXD  C59   C37  C36   121.09  3.000
 JXD  C38   C37  C36   124.10  3.000
 JXD  H382  C38  H381  106.10  3.000
 JXD  H382  C38  C39   108.96  3.000
 JXD  H381  C38  C39   107.41  3.000
 JXD  H382  C38  C37   111.53  3.000
 JXD  H381  C38  C37   108.51  3.000
 JXD  C39   C38  C37   113.95  3.000
 JXD  H392  C39  H391  106.39  3.000
 JXD  H392  C39  C40   111.73  3.000
 JXD  H391  C39  C40   109.29  3.000
 JXD  H392  C39  C38   109.63  3.000
 JXD  H391  C39  C38   108.96  3.000
 JXD  C40   C39  C38   110.71  3.000
 JXD  H401  C40  C41   117.14  3.000
 JXD  H401  C40  C39   114.81  3.000
 JXD  C41   C40  C39   127.96  3.000
 JXD  C58   C41  C42   115.31  3.000
 JXD  C58   C41  C40   120.45  3.000
 JXD  C42   C41  C40   124.25  3.000
 JXD  H421  C42  H422  106.52  3.000
 JXD  H421  C42  C43   108.52  3.000
 JXD  H422  C42  C43   107.68  3.000
 JXD  H421  C42  C41   111.13  3.000
 JXD  H422  C42  C41   108.51  3.000
 JXD  C43   C42  C41   114.16  3.000
 JXD  H432  C43  H431  105.82  3.000
 JXD  H432  C43  C44   109.11  3.000
 JXD  H431  C43  C44   111.76  3.000
 JXD  H432  C43  C42   109.09  3.000
 JXD  H431  C43  C42   108.02  3.000
 JXD  C44   C43  C42   112.79  3.000
 JXD  H441  C44  C45   117.89  3.000
 JXD  H441  C44  C43   114.05  3.000
 JXD  C45   C44  C43   128.06  3.000
 JXD  C57   C45  C46   112.54  3.000
 JXD  C46   C45  C44   123.02  3.000
 JXD  C57   C45  C44   124.43  3.000
 JXD  H462  C46  H461  104.59  3.000
 JXD  H462  C46  C47   108.92  3.000
 JXD  H461  C46  C47   108.27  3.000
 JXD  H462  C46  C45   108.41  3.000
 JXD  H461  C46  C45   107.33  3.000
 JXD  C47   C46  C45   118.46  3.000
 JXD  H472  C47  H471  105.36  3.000
 JXD  H472  C47  C48   111.65  3.000
 JXD  H471  C47  C48   108.12  3.000
 JXD  H472  C47  C46   110.40  3.000
 JXD  H471  C47  C46   106.69  3.000
 JXD  C48   C47  C46   114.10  3.000
 JXD  H481  C48  C49   117.27  3.000
 JXD  H481  C48  C47   114.28  3.000
 JXD  C49   C48  C47   128.43  3.000
 JXD  C56   C49  C50   115.18  3.000
 JXD  C56   C49  C48   124.72  3.000
 JXD  C50   C49  C48   120.09  3.000
 JXD  H501  C50  H502  106.54  3.000
 JXD  H501  C50  C51   109.07  3.000
 JXD  H502  C50  C51   108.19  3.000
 JXD  H501  C50  C49   109.69  3.000
 JXD  H502  C50  C49   109.75  3.000
 JXD  C51   C50  C49   113.37  3.000
 JXD  H511  C51  H512  106.27  3.000
 JXD  H511  C51  C52   111.30  3.000
 JXD  H512  C51  C52   109.11  3.000
 JXD  H511  C51  C50   109.84  3.000
 JXD  H512  C51  C50   108.58  3.000
 JXD  C52   C51  C50   111.57  3.000
 JXD  H521  C52  C53   117.38  3.000
 JXD  H521  C52  C51   114.79  3.000
 JXD  C53   C52  C51   127.80  3.000
 JXD  C55   C53  C54   114.37  3.000
 JXD  C55   C53  C52   124.65  3.000
 JXD  C54   C53  C52   120.97  3.000
 JXD  H542  C54  H541  106.34  3.000
 JXD  H542  C54  H543  107.96  3.000
 JXD  H541  C54  H543  108.03  3.000
 JXD  H542  C54  C53   111.02  3.000
 JXD  H541  C54  C53   111.01  3.000
 JXD  H543  C54  C53   112.23  3.000
 JXD  H552  C55  H551  106.32  3.000
 JXD  H552  C55  H553  107.67  3.000
 JXD  H551  C55  H553  107.90  3.000
 JXD  H552  C55  C53   110.33  3.000
 JXD  H551  C55  C53   110.69  3.000
 JXD  H553  C55  C53   113.61  3.000
 JXD  H562  C56  H563  106.80  3.000
 JXD  H562  C56  H561  107.85  3.000
 JXD  H563  C56  H561  106.92  3.000
 JXD  H562  C56  C49   110.44  3.000
 JXD  H563  C56  C49   111.11  3.000
 JXD  H561  C56  C49   113.43  3.000
 JXD  H572  C57  H571  107.61  3.000
 JXD  H572  C57  H573  106.35  3.000
 JXD  H571  C57  H573  107.63  3.000
 JXD  H572  C57  C45   110.60  3.000
 JXD  H571  C57  C45   113.82  3.000
 JXD  H573  C57  C45   110.50  3.000
 JXD  H583  C58  H581  106.52  3.000
 JXD  H583  C58  H582  108.10  3.000
 JXD  H581  C58  H582  107.47  3.000
 JXD  H583  C58  C41   111.27  3.000
 JXD  H581  C58  C41   111.50  3.000
 JXD  H582  C58  C41   111.74  3.000
 JXD  H591  C59  H592  106.33  3.000
 JXD  H591  C59  H593  108.06  3.000
 JXD  H592  C59  H593  107.79  3.000
 JXD  H591  C59  C37   110.80  3.000
 JXD  H592  C59  C37   111.49  3.000
 JXD  H593  C59  C37   112.13  3.000
 JXD  H603  C60  H601  106.42  3.000
 JXD  H603  C60  H602  108.31  3.000
 JXD  H601  C60  H602  108.00  3.000
 JXD  H603  C60  C33   111.04  3.000
 JXD  H601  C60  C33   110.56  3.000
 JXD  H602  C60  C33   112.28  3.000
 JXD  H631  C63  N64   108.87  3.000
 JXD  H631  C63  C23   106.64  3.000
 JXD  N64   C63  C23   110.98  3.000
 JXD  H631  C63  C02   107.57  3.000
 JXD  N64   C63  C02   110.06  3.000
 JXD  C23   C63  C02   112.55  3.000
 JXD  H151  N15  C16   114.88  3.000
 JXD  H151  N15  C14   117.51  3.000
 JXD  C16   N15  C14   127.61  3.000
 JXD  H641  N64  C65   119.37  3.000
 JXD  H641  N64  C63   116.66  3.000
 JXD  C65   N64  C63   122.70  3.000
 JXD  H011  O01  C02   109.63  3.000
 JXD  C05   O04  C03   118.71  3.000
 JXD  C07   O06  C05   113.85  3.000
 JXD  H091  O09  C08   108.37  3.000
 JXD  H111  O11  C10   109.46  3.000
 JXD  H131  O13  C12   108.13  3.000
 JXD  C23   O22  C19   115.10  3.000
 JXD  P25   O24  C23   123.66  3.000
 JXD  P28   O30  C31   121.34  3.000
 JXD  O62   P25  O27   110.12  3.000
 JXD  O27   P25  O26   106.35  3.000
 JXD  O62   P25  O26   121.20  3.000
 JXD  O27   P25  O24    99.98  3.000
 JXD  O62   P25  O24   107.07  3.000
 JXD  O26   P25  O24   110.08  3.000
 JXD  O61   P28  O30   111.05  3.000
 JXD  O30   P28  O29   104.61  3.000
 JXD  O61   P28  O29   121.17  3.000
 JXD  O29   P28  O27   107.54  3.000
 JXD  O30   P28  O27    99.41  3.000
 JXD  O61   P28  O27   110.74  3.000
 JXD  O18   C16  N15   120.78  3.000
 JXD  N15   C16  C17   117.46  3.000
 JXD  O18   C16  C17   121.76  3.000
 JXD  H171  C17  H173  107.41  3.000
 JXD  H171  C17  H172  108.37  3.000
 JXD  H173  C17  H172  108.67  3.000
 JXD  H171  C17  C16   111.37  3.000
 JXD  H173  C17  C16   111.66  3.000
 JXD  H172  C17  C16   109.26  3.000
 JXD  O67   C65  N64   123.38  3.000
 JXD  N64   C65  C66   115.05  3.000
 JXD  O67   C65  C66   121.58  3.000
 JXD  P28   O27  P25   129.94  3.000
 JXD  H202  C20  H201  106.60  3.000
 JXD  H202  C20  O21   111.83  3.000
 JXD  H201  C20  O21   112.16  3.000
 JXD  H202  C20  C19   108.07  3.000
 JXD  H201  C20  C19   108.26  3.000
 JXD  O21   C20  C19   109.75  3.000
 JXD  H211  O21  C20   108.28  3.000
 JXD  H661  C66  H662  108.07  3.000
 JXD  H661  C66  H663  107.44  3.000
 JXD  H662  C66  H663  109.18  3.000
 JXD  H661  C66  C65   108.78  3.000
 JXD  H662  C66  C65   113.31  3.000
 JXD  H663  C66  C65   109.87  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
 JXD  CONST_01  C17   C16  N15  C14     0.00   0.0  0
 JXD  CONST_02  O18   C16  N15  C14   180.00   0.0  0
 JXD  CONST_03  O67   C65  N64  C63     0.00   0.0  0
 JXD  CONST_04  C66   C65  N64  C63   180.00   0.0  0
 JXD  CONST_05  H151  N15  C16  C17   180.00   0.0  0
 JXD  CONST_06  H641  N64  C65  C66     0.00   0.0  0
 JXD  Var_01    O26   P25  O24  C23     0.35  30.0  2
 JXD  Var_02    C60   C33  C32  C31  -175.81   0.0  2
 JXD  Var_03    C38   C37  C36  C35     1.40   0.0  2
 JXD  Var_04    C42   C41  C40  C39     3.32   0.0  2
 JXD  Var_05    C57   C45  C44  C43     1.06   0.0  2
 JXD  Var_06    C50   C49  C48  C47   177.39   0.0  2
 JXD  Var_07    C54   C53  C52  C51  -178.95   0.0  2
 JXD  Var_08    O27   P28  O30  C31   -76.79  30.0  1
 JXD  Var_09    C35   C34  C33  C32   -85.94  30.0  3
 JXD  Var_10    C36   C35  C34  C33  -177.65  30.0  3
 JXD  Var_11    O30   C31  C32  C33    83.57  30.0  3
 JXD  Var_12    C37   C36  C35  C34   126.61  30.0  3
 JXD  Var_13    C39   C38  C37  C36  -101.93  30.0  2
 JXD  Var_14    C40   C39  C38  C37   178.94  30.0  1
 JXD  Var_15    C41   C40  C39  C38    94.09  30.0  1
 JXD  Var_16    C43   C42  C41  C40  -116.22  30.0  1
 JXD  Var_17    C44   C43  C42  C41    60.10  30.0  2
 JXD  Var_18    C45   C44  C43  C42   116.40  30.0  3
 JXD  Var_19    C47   C46  C45  C44    -4.50  30.0  3
 JXD  Var_20    C48   C47  C46  C45   -70.62  30.0  3
 JXD  Var_21    C49   C48  C47  C46   130.97  30.0  1
 JXD  Var_22    C51   C50  C49  C48  -115.92  30.0  1
 JXD  Var_23    C52   C51  C50  C49   172.74  30.0  2
 JXD  Var_24    C53   C52  C51  C50   104.10  30.0  1
 JXD  Var_25    H602  C60  C33  C32     1.85  30.0  3
 JXD  Var_26    H593  C59  C37  C36     1.34  30.0  3
 JXD  Var_27    H582  C58  C41  C40    -5.59  30.0  3
 JXD  Var_28    H573  C57  C45  C44  -123.61  30.0  3
 JXD  Var_29    H561  C56  C49  C48   -11.27  30.0  3
 JXD  Var_30    H543  C54  C53  C52     0.06  30.0  3
 JXD  Var_31    H553  C55  C53  C52     0.07  30.0  3
 JXD  Var_32    H172  C17  C16  N15  -178.66  30.0  3
 JXD  Var_33    H663  C66  C65  N64  -132.06  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
 JXD  chir_01  C10  C12  C07  O11  negativ
 JXD  chir_02  C12  O13  C14  C10  positiv
 JXD  chir_03  C14  N15  C12  C05  negativ
 JXD  chir_04  C02  O01  C63  C03  positiv
 JXD  chir_05  C03  O04  C19  C02  positiv
 JXD  chir_06  C05  O04  O06  C14  positiv
 JXD  chir_07  C07  O06  C10  C08  negativ
 JXD  chir_08  C19  O22  C20  C03  positiv
 JXD  chir_09  C23  O24  O22  C63  negativ
 JXD  chir_10  C63  N64  C02  C23  positiv

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
 JXD  plan-1  C14   0.020
 JXD  plan-1  N15   0.020
 JXD  plan-1  H151  0.020
 JXD  plan-1  C16   0.020
 JXD  plan-1  C17   0.020
 JXD  plan-1  O18   0.020
 JXD  plan-2  C35   0.020
 JXD  plan-2  C36   0.020
 JXD  plan-2  C37   0.020
 JXD  plan-2  C38   0.020
 JXD  plan-2  C59   0.020
 JXD  plan-2  H361  0.020
 JXD  plan-3  C63   0.020
 JXD  plan-3  N64   0.020
 JXD  plan-3  H641  0.020
 JXD  plan-3  C65   0.020
 JXD  plan-3  C66   0.020
 JXD  plan-3  O67   0.020
 JXD  plan-4  C51   0.020
 JXD  plan-4  C52   0.020
 JXD  plan-4  C53   0.020
 JXD  plan-4  C54   0.020
 JXD  plan-4  C55   0.020
 JXD  plan-4  H521  0.020
 JXD  plan-5  C43   0.020
 JXD  plan-5  C44   0.020
 JXD  plan-5  C45   0.020
 JXD  plan-5  C46   0.020
 JXD  plan-5  C57   0.020
 JXD  plan-5  H441  0.020
 JXD  plan-6  C39   0.020
 JXD  plan-6  C40   0.020
 JXD  plan-6  C41   0.020
 JXD  plan-6  C42   0.020
 JXD  plan-6  C58   0.020
 JXD  plan-6  H401  0.020
 JXD  plan-7  C47   0.020
 JXD  plan-7  C48   0.020
 JXD  plan-7  C49   0.020
 JXD  plan-7  C50   0.020
 JXD  plan-7  C56   0.020
 JXD  plan-7  H481  0.020
 JXD  plan-8  C31   0.020
 JXD  plan-8  C32   0.020
 JXD  plan-8  C33   0.020
 JXD  plan-8  C34   0.020
 JXD  plan-8  C60   0.020
 JXD  plan-8  H321  0.020

