# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 18:40:38 2022
#   Inital geometry file: a 287 line input string
#   Ligand name: (1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1[C@H](OC(C)=O)[C@H](OC(N)=O)[C@H](C)O[C@H]1N2[C@@H](C(C)C)C(=C(C(=O)[C@H]3[C@@H](C)C=C[C@H]4[C@@H](CCC(=C)[C@H]34)O[C@H]5C[C@@](O)([C@H](C)NC(=O)c6[nH]c(C)c(Cl)c6Cl)[C@H](O)[C@@H](C)O5)C2=O)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
 XAM  XAM  '(1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside'  ligand  124  64  .  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_XAM
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
 XAM  C4   C   CH1   0  -0.004    7.6816   2.6519  -0.5261
 XAM  C5   C   CH1   0   0.001    6.4378   2.3402   0.2951
 XAM  C6   C   CH3   0  -0.686    5.6789   3.5721   0.7364
 XAM  C3   C   CH1   0   0.032    8.4194   1.3448  -0.7996
 XAM  CAS  C   CR5   0  -0.076  -11.7346   1.5363  -0.1354
 XAM  CAT  C   CR5   0  -0.111  -12.5448   0.7997  -1.0207
 XAM  CLX  CL  CL    0  -0.133  -14.1396   1.2054  -1.4845
 XAM  CAU  C   CR5   0   0.374  -11.8294  -0.2986  -1.4454
 XAM  CAY  C   CH3   0  -0.728  -12.1831  -1.3572  -2.4229
 XAM  NAV  N   NR15  0  -0.694  -10.6332  -0.2407  -0.8153
 XAM  CAR  C   CR5   0   0.226  -10.5388   0.8670  -0.0182
 XAM  OAQ  O   O     0  -0.484   -9.0516   2.3607   1.0224
 XAM  NAO  N   NH1   0  -0.626   -8.6264   0.1375   1.1763
 XAM  CAM  C   CH1   0  -0.080   -7.2779   0.2179   1.6898
 XAM  CAN  C   CH3   0  -0.681   -7.2845  -0.0203   3.1990
 XAM  CCE  C   CT    0   0.152   -6.3604  -0.7574   0.9044
 XAM  CCF  C   CH2   0  -0.542   -4.9576  -0.7184   1.5246
 XAM  OCK  O   OH1   0  -0.672   -6.8899  -2.0684   0.9336
 XAM  CCD  C   CH1   0   0.085   -6.2550  -0.3617  -0.5830
 XAM  OCJ  O   OH1   0  -0.674   -7.4728  -0.6187  -1.2483
 XAM  CCC  C   CH1   0   0.016   -5.1234  -1.1215  -1.2944
 XAM  CCI  C   CH3   0  -0.702   -4.9299  -0.6604  -2.7251
 XAM  OCH  O   O2    0  -0.493   -3.9032  -0.9185  -0.6132
 XAM  CCG  C   CH1   0   0.346   -3.9329  -1.4535   0.6842
 XAM  OAL  O   O2    0  -0.518   -2.6907  -1.2701   1.2590
 XAM  CAC  C   CH1   0   0.072   -1.6457  -2.0990   0.7688
 XAM  CAB  C   CH2   0  -0.450   -1.5348  -3.3612   1.6166
 XAM  CAA  C   CH2   0  -0.505   -0.3183  -4.2045   1.2250
 XAM  CAF  C   C     0   0.212    0.9205  -3.3550   1.2281
 XAM  CAK  C   C2    0  -0.621    1.9306  -3.5753   2.0641
 XAM  CAE  C   CH1   0  -0.264    0.8070  -2.1778   0.2920
 XAM  CAD  C   CH1   0  -0.305   -0.3429  -1.2958   0.8151
 XAM  CAG  C   C1    0  -0.191   -0.4311   0.0006   0.0715
 XAM  CAH  C   C1    0  -0.214    0.5618   0.4922  -0.6600
 XAM  CAI  C   CH1   0  -0.271    1.8813  -0.1809  -0.8851
 XAM  CBC  C   CH3   0  -0.672    2.0008  -0.5692  -2.3629
 XAM  CAJ  C   CH1   0  -0.407    2.0738  -1.3485   0.1222
 XAM  OBB  O   O     0  -0.468    3.0973  -3.1753  -1.0306
 XAM  CBA  C   CR5   0  -0.320    4.6000  -1.7152  -0.0724
 XAM  CBD  C   CR5   0   0.547    5.1029  -0.6143   0.7611
 XAM  OBH  O   O     0  -0.456    4.4546   0.1203   1.4815
 XAM  CBG  C   CR5   0   0.396    5.6747  -2.3519  -0.6113
 XAM  OBI  O   OH1   0  -0.557    5.6670  -3.3839  -1.3999
 XAM  CBF  C   CR15  0  -0.156    6.9541  -1.7410  -0.1438
 XAM  CBJ  C   CH1   0  -0.256    7.7687  -2.7065   0.7565
 XAM  CBL  C   CH3   0  -0.671    6.9148  -3.3863   1.8203
 XAM  CBK  C   CH3   0  -0.657    8.5511  -3.7134  -0.0777
 XAM  NBE  N   NR5   0  -0.572    6.4656  -0.5653   0.5635
 XAM  C1   C   CH1   0   0.180    7.3650   0.3599   1.2485
 XAM  C2   C   CH1   0  -0.021    8.6884   0.5472   0.4750
 XAM  O2   O   O2    0  -0.483    9.5544   1.1991   1.3581
 XAM  CCL  C   CH3   0  -0.406   10.8977   0.7724   1.3284
 XAM  O5   O   O2    0  -0.477    6.7712   1.5986   1.4580
 XAM  O4   O   O2    0  -0.477    8.4999   3.5510   0.2005
 XAM  CBZ  C   C     0   0.730    9.2774   4.4062  -0.4776
 XAM  OCB  O   O     0  -0.519    9.2361   4.5644  -1.6814
 XAM  NCA  N   NH2   0  -0.830   10.0811   5.0762   0.3596
 XAM  O3   O   O2    0  -0.464    9.6736   1.5776  -1.4224
 XAM  CBW  C   C     0   0.574    9.7177   1.7769  -2.7438
 XAM  OBY  O   O     0  -0.446    8.7546   1.6865  -3.4597
 XAM  CBX  C   CH3   0  -0.772   11.1116   2.0892  -3.1919
 XAM  H1   H   HCH1  0   0.279    7.3611   3.1009  -1.4695
 XAM  H2   H   HCH1  0   0.240    5.7834   1.7535  -0.3626
 XAM  H3   H   HCH3  0   0.236    5.3939   4.1639  -0.1337
 XAM  H4   H   HCH3  0   0.248    4.7659   3.2800   1.2538
 XAM  H5   H   HCH3  0   0.237    6.2685   4.2026   1.4010
 XAM  H6   H   HCH1  0   0.266    7.7732   0.7477  -1.4526
 XAM  H7   H   HCH3  0   0.265  -11.7976  -1.1262  -3.4175
 XAM  H8   H   HCH3  0   0.264  -11.7762  -2.3223  -2.1232
 XAM  H9   H   HCH3  0   0.258  -13.2636  -1.4567  -2.5023
 XAM  H12  H   HCH1  0   0.258   -6.9173   1.2312   1.5041
 XAM  H13  H   HCH3  0   0.243   -6.3131   0.1690   3.6530
 XAM  H14  H   HCH3  0   0.253   -7.9996   0.6570   3.6646
 XAM  H15  H   HCH3  0   0.223   -7.5900  -1.0381   3.4504
 XAM  H16  H   HCH2  0   0.255   -4.6333   0.3202   1.6463
 XAM  H17  H   HCH2  0   0.265   -4.9865  -1.1610   2.5233
 XAM  H18  H   HOH1  0   0.452   -6.7472  -2.4441   1.8090
 XAM  H19  H   HCH1  0   0.226   -6.0114   0.7104  -0.6129
 XAM  H20  H   HOH1  0   0.462   -7.5159  -0.0498  -2.0222
 XAM  H21  H   HCH1  0   0.214   -5.3782  -2.1926  -1.2974
 XAM  H22  H   HCH3  0   0.230   -4.7138   0.4088  -2.7740
 XAM  H23  H   HCH3  0   0.247   -4.1020  -1.1979  -3.1878
 XAM  H24  H   HCH3  0   0.234   -5.8167  -0.8583  -3.3254
 XAM  H25  H   HCH1  0   0.186   -4.1908  -2.5265   0.6223
 XAM  H26  H   HCH1  0   0.221   -1.8355  -2.3741  -0.2773
 XAM  H27  H   HCH2  0   0.230   -1.4471  -3.0695   2.6677
 XAM  H28  H   HCH2  0   0.243   -2.4445  -3.9602   1.5238
 XAM  H29  H   HCH2  0   0.248   -0.2183  -5.0473   1.9103
 XAM  H30  H   HCH2  0   0.239   -0.4725  -4.6213   0.2235
 XAM  H32  H   H     0   0.222    2.8056  -2.9388   2.1187
 XAM  H35  H   HCH1  0   0.247    0.5027  -2.5635  -0.6894
 XAM  H36  H   HCH1  0   0.246   -0.1406  -1.0704   1.8729
 XAM  H37  H   H     0   0.244   -1.3479   0.5705   0.1652
 XAM  H38  H   H     0   0.242    0.4261   1.4432  -1.1663
 XAM  H39  H   HCH1  0   0.259    2.6678   0.5537  -0.6811
 XAM  H40  H   HCH3  0   0.242    1.7526   0.2904  -2.9866
 XAM  H41  H   HCH3  0   0.232    3.0114  -0.8772  -2.6330
 XAM  H42  H   HCH3  0   0.232    1.3145  -1.3736  -2.6292
 XAM  H43  H   HCH1  0   0.277    2.3319  -0.8922   1.0811
 XAM  H44  H   HOH1  0   0.492    4.7154  -3.6418  -1.5049
 XAM  H45  H   HCR5  0   0.300    7.5591  -1.4568  -1.0129
 XAM  H46  H   HCH1  0   0.255    8.5045  -2.0889   1.2795
 XAM  H47  H   HCH3  0   0.230    6.2199  -4.1080   1.3876
 XAM  H48  H   HCH3  0   0.252    7.5582  -3.9296   2.5124
 XAM  H49  H   HCH3  0   0.240    6.3380  -2.6718   2.4093
 XAM  H50  H   HCH3  0   0.235    9.1911  -3.2150  -0.8083
 XAM  H51  H   HCH3  0   0.242    9.1928  -4.3096   0.5708
 XAM  H52  H   HCH3  0   0.237    7.8986  -4.4006  -0.6144
 XAM  H53  H   HCH1  0   0.277    7.6091  -0.0235   2.2456
 XAM  H54  H   HCH1  0   0.249    9.1108  -0.4238   0.1866
 XAM  H55  H   HCH3  0   0.207   10.9825  -0.3156   1.4310
 XAM  H56  H   HCH3  0   0.217   11.4171   1.0726   0.4160
 XAM  H57  H   HCH3  0   0.235   11.4001   1.2317   2.1787
 XAM  H58  H   HNH2  0   0.406   10.1132   4.8738   1.3436
 XAM  H59  H   HNH2  0   0.409   10.7253   5.7543  -0.0074
 XAM  H60  H   HCH3  0   0.273   11.7683   1.2396  -3.0006
 XAM  H61  H   HCH3  0   0.261   11.1278   2.3142  -4.2544
 XAM  H62  H   HCH3  0   0.271   11.5073   2.9386  -2.6365
 XAM  H31  H   H     0   0.238    1.9122  -4.4116   2.7520
 XAM  CAZ  C   C     0   0.468    3.2491  -2.1633  -0.3450
 XAM  H11  H   HNH1  0   0.393   -8.9867  -0.7911   1.0223
 XAM  CAP  C   C     0   0.519   -9.3432   1.1982   0.7739
 XAM  H10  H   HNR5  0   0.421   -9.8542  -0.8503  -1.0239
 XAM  CLW  CL  CL    0  -0.121  -12.2147   2.9564   0.6755

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
 XAM  OCB  CBZ  double    1.215  0.020  1.215
 XAM  CBZ  O4   single    1.340  0.020  1.340
 XAM  CBZ  NCA  single    1.340  0.020  1.340
 XAM  O4   C4   single    1.416  0.020  1.416
 XAM  C6   C5   single    1.513  0.020  1.513
 XAM  OBY  CBW  double    1.203  0.020  1.203
 XAM  C4   C5   single    1.523  0.020  1.523
 XAM  C4   C3   single    1.526  0.020  1.526
 XAM  C5   O5   single    1.419  0.020  1.419
 XAM  CBX  CBW  single    1.497  0.020  1.497
 XAM  CBW  O3   single    1.337  0.020  1.337
 XAM  C3   O3   single    1.420  0.020  1.420
 XAM  C3   C2   single    1.527  0.020  1.527
 XAM  CLX  CAT  single    1.710  0.020  1.710
 XAM  O5   C1   single    1.389  0.020  1.389
 XAM  CAY  CAU  single    1.484  0.020  1.484
 XAM  C2   C1   single    1.544  0.020  1.544
 XAM  C2   O2   single    1.398  0.020  1.398
 XAM  C1   NBE  single    1.461  0.020  1.461
 XAM  CAT  CAU  aromatic  1.378  0.020  1.378
 XAM  CAT  CAS  aromatic  1.408  0.020  1.408
 XAM  CAU  NAV  aromatic  1.353  0.020  1.353
 XAM  CLW  CAS  single    1.704  0.020  1.704
 XAM  O2   CCL  single    1.410  0.020  1.410
 XAM  CAS  CAR  aromatic  1.375  0.020  1.375
 XAM  OBH  CBD  double    1.216  0.020  1.216
 XAM  NBE  CBD  single    1.378  0.020  1.378
 XAM  NBE  CBF  single    1.456  0.020  1.456
 XAM  CBL  CBJ  single    1.524  0.020  1.524
 XAM  NAV  CAR  aromatic  1.368  0.020  1.368
 XAM  CBJ  CBF  single    1.551  0.020  1.551
 XAM  CBJ  CBK  single    1.524  0.020  1.524
 XAM  CBD  CBA  single    1.470  0.020  1.470
 XAM  CAR  CAP  single    1.472  0.020  1.472
 XAM  CBF  CBG  single    1.493  0.020  1.493
 XAM  CAP  NAO  single    1.342  0.020  1.342
 XAM  CAP  OAQ  double    1.224  0.020  1.224
 XAM  NAO  CAM  single    1.445  0.020  1.445
 XAM  CBA  CBG  double    1.360  0.020  1.360
 XAM  CBA  CAZ  single    1.449  0.020  1.449
 XAM  CAK  CAF  double    1.330  0.020  1.330
 XAM  CAN  CAM  single    1.528  0.020  1.528
 XAM  CBG  OBI  single    1.299  0.020  1.299
 XAM  CAJ  CAI  single    1.554  0.020  1.554
 XAM  CAJ  CAZ  single    1.504  0.020  1.504
 XAM  CAJ  CAE  single    1.524  0.020  1.524
 XAM  CAD  CAG  single    1.497  0.020  1.497
 XAM  CAD  CAE  single    1.541  0.020  1.541
 XAM  CAD  CAC  single    1.531  0.020  1.531
 XAM  CAG  CAH  double    1.328  0.020  1.328
 XAM  CCF  CCE  single    1.534  0.020  1.534
 XAM  CCF  CCG  single    1.515  0.020  1.515
 XAM  CAH  CAI  single    1.498  0.020  1.498
 XAM  CAI  CBC  single    1.533  0.020  1.533
 XAM  CAZ  OBB  double    1.232  0.020  1.232
 XAM  CAM  CCE  single    1.552  0.020  1.552
 XAM  OAL  CAC  single    1.421  0.020  1.421
 XAM  OAL  CCG  single    1.381  0.020  1.381
 XAM  CAF  CAE  single    1.508  0.020  1.508
 XAM  CAF  CAA  single    1.502  0.020  1.502
 XAM  CAC  CAB  single    1.525  0.020  1.525
 XAM  CAB  CAA  single    1.531  0.020  1.531
 XAM  CCE  OCK  single    1.414  0.020  1.414
 XAM  CCE  CCD  single    1.543  0.020  1.543
 XAM  CCG  OCH  single    1.404  0.020  1.404
 XAM  OCH  CCC  single    1.412  0.020  1.412
 XAM  CCD  CCC  single    1.538  0.020  1.538
 XAM  CCD  OCJ  single    1.411  0.020  1.411
 XAM  CCC  CCI  single    1.516  0.020  1.516
 XAM  C4   H1   single    0.970  0.020  1.090
 XAM  C5   H2   single    0.970  0.020  1.090
 XAM  C6   H3   single    0.970  0.020  1.090
 XAM  C6   H4   single    0.970  0.020  1.090
 XAM  C6   H5   single    0.970  0.020  1.090
 XAM  C3   H6   single    0.970  0.020  1.090
 XAM  CAY  H7   single    0.970  0.020  1.090
 XAM  CAY  H8   single    0.970  0.020  1.090
 XAM  CAY  H9   single    0.970  0.020  1.090
 XAM  NAV  H10  single    0.860  0.020  1.020
 XAM  NAO  H11  single    0.860  0.020  1.020
 XAM  CAM  H12  single    0.970  0.020  1.090
 XAM  CAN  H13  single    0.970  0.020  1.090
 XAM  CAN  H14  single    0.970  0.020  1.090
 XAM  CAN  H15  single    0.970  0.020  1.090
 XAM  CCF  H16  single    0.970  0.020  1.090
 XAM  CCF  H17  single    0.970  0.020  1.090
 XAM  OCK  H18  single    0.850  0.020  0.980
 XAM  CCD  H19  single    0.970  0.020  1.090
 XAM  OCJ  H20  single    0.850  0.020  0.980
 XAM  CCC  H21  single    0.970  0.020  1.090
 XAM  CCI  H22  single    0.970  0.020  1.090
 XAM  CCI  H23  single    0.970  0.020  1.090
 XAM  CCI  H24  single    0.970  0.020  1.090
 XAM  CCG  H25  single    0.970  0.020  1.090
 XAM  CAC  H26  single    0.970  0.020  1.090
 XAM  CAB  H27  single    0.970  0.020  1.090
 XAM  CAB  H28  single    0.970  0.020  1.090
 XAM  CAA  H29  single    0.970  0.020  1.090
 XAM  CAA  H30  single    0.970  0.020  1.090
 XAM  CAK  H32  single    0.930  0.020  1.080
 XAM  CAE  H35  single    0.970  0.020  1.090
 XAM  CAD  H36  single    0.970  0.020  1.090
 XAM  CAG  H37  single    0.930  0.020  1.080
 XAM  CAH  H38  single    0.930  0.020  1.080
 XAM  CAI  H39  single    0.970  0.020  1.090
 XAM  CBC  H40  single    0.970  0.020  1.090
 XAM  CBC  H41  single    0.970  0.020  1.090
 XAM  CBC  H42  single    0.970  0.020  1.090
 XAM  CAJ  H43  single    0.970  0.020  1.090
 XAM  OBI  H44  single    0.850  0.020  0.980
 XAM  CBF  H45  single    0.970  0.020  1.090
 XAM  CBJ  H46  single    0.970  0.020  1.090
 XAM  CBL  H47  single    0.970  0.020  1.090
 XAM  CBL  H48  single    0.970  0.020  1.090
 XAM  CBL  H49  single    0.970  0.020  1.090
 XAM  CBK  H50  single    0.970  0.020  1.090
 XAM  CBK  H51  single    0.970  0.020  1.090
 XAM  CBK  H52  single    0.970  0.020  1.090
 XAM  C1   H53  single    0.970  0.020  1.090
 XAM  C2   H54  single    0.970  0.020  1.090
 XAM  CCL  H55  single    0.970  0.020  1.090
 XAM  CCL  H56  single    0.970  0.020  1.090
 XAM  CCL  H57  single    0.970  0.020  1.090
 XAM  NCA  H58  single    0.860  0.020  1.020
 XAM  NCA  H59  single    0.860  0.020  1.020
 XAM  CBX  H60  single    0.970  0.020  1.090
 XAM  CBX  H61  single    0.970  0.020  1.090
 XAM  CBX  H62  single    0.970  0.020  1.090
 XAM  CAK  H31  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
 XAM  H1   C4   O4   110.58  3.000
 XAM  H1   C4   C3   109.82  3.000
 XAM  O4   C4   C3   110.88  3.000
 XAM  H1   C4   C5   108.07  3.000
 XAM  C3   C4   C5   108.44  3.000
 XAM  O4   C4   C5   108.98  3.000
 XAM  H2   C5   O5   110.59  3.000
 XAM  H2   C5   C6   108.11  3.000
 XAM  O5   C5   C6   107.73  3.000
 XAM  H2   C5   C4   105.86  3.000
 XAM  O5   C5   C4   110.92  3.000
 XAM  C6   C5   C4   113.60  3.000
 XAM  H5   C6   H4   108.60  3.000
 XAM  H5   C6   H3   108.32  3.000
 XAM  H4   C6   H3   107.79  3.000
 XAM  H5   C6   C5   112.19  3.000
 XAM  H4   C6   C5   109.92  3.000
 XAM  H3   C6   C5   109.90  3.000
 XAM  H6   C3   O3   110.43  3.000
 XAM  H6   C3   C2   108.46  3.000
 XAM  O3   C3   C2   107.23  3.000
 XAM  H6   C3   C4   106.77  3.000
 XAM  C2   C3   C4   112.52  3.000
 XAM  O3   C3   C4   111.43  3.000
 XAM  CAR  CAS  CAT  107.41  3.000
 XAM  CAR  CAS  CLW  127.58  3.000
 XAM  CAT  CAS  CLW  124.96  3.000
 XAM  CAU  CAT  CLX  126.15  3.000
 XAM  CAU  CAT  CAS  108.18  3.000
 XAM  CLX  CAT  CAS  125.67  3.000
 XAM  NAV  CAU  CAY  123.23  3.000
 XAM  NAV  CAU  CAT  106.34  3.000
 XAM  CAY  CAU  CAT  130.39  3.000
 XAM  H9   CAY  H8   108.05  3.000
 XAM  H9   CAY  H7   107.68  3.000
 XAM  H8   CAY  H7   107.84  3.000
 XAM  H9   CAY  CAU  110.49  3.000
 XAM  H8   CAY  CAU  111.21  3.000
 XAM  H7   CAY  CAU  111.42  3.000
 XAM  H10  NAV  CAR  123.74  3.000
 XAM  H10  NAV  CAU  124.01  3.000
 XAM  CAR  NAV  CAU  111.53  3.000
 XAM  CAP  CAR  NAV  123.49  3.000
 XAM  CAP  CAR  CAS  129.98  3.000
 XAM  NAV  CAR  CAS  106.52  3.000
 XAM  H11  NAO  CAM  116.04  3.000
 XAM  H11  NAO  CAP  119.44  3.000
 XAM  CAM  NAO  CAP  124.13  3.000
 XAM  H12  CAM  CCE  107.57  3.000
 XAM  H12  CAM  CAN  108.31  3.000
 XAM  CCE  CAM  CAN  113.85  3.000
 XAM  H12  CAM  NAO  107.43  3.000
 XAM  CCE  CAM  NAO  109.68  3.000
 XAM  CAN  CAM  NAO  109.77  3.000
 XAM  H15  CAN  H14  107.31  3.000
 XAM  H15  CAN  H13  108.40  3.000
 XAM  H14  CAN  H13  107.41  3.000
 XAM  H15  CAN  CAM  111.96  3.000
 XAM  H14  CAN  CAM  109.15  3.000
 XAM  H13  CAN  CAM  112.39  3.000
 XAM  CCD  CCE  OCK  106.46  3.000
 XAM  CCD  CCE  CCF  108.71  3.000
 XAM  OCK  CCE  CCF  110.95  3.000
 XAM  CCD  CCE  CAM  111.53  3.000
 XAM  OCK  CCE  CAM  110.53  3.000
 XAM  CCF  CCE  CAM  108.65  3.000
 XAM  H17  CCF  H16  106.88  3.000
 XAM  H17  CCF  CCG  109.16  3.000
 XAM  H16  CCF  CCG  108.76  3.000
 XAM  H17  CCF  CCE  109.57  3.000
 XAM  H16  CCF  CCE  109.87  3.000
 XAM  CCG  CCF  CCE  112.44  3.000
 XAM  H18  OCK  CCE  108.96  3.000
 XAM  H19  CCD  CCC  107.83  3.000
 XAM  H19  CCD  OCJ  110.84  3.000
 XAM  CCC  CCD  OCJ  109.08  3.000
 XAM  H19  CCD  CCE  106.94  3.000
 XAM  OCJ  CCD  CCE  110.42  3.000
 XAM  CCC  CCD  CCE  111.69  3.000
 XAM  H20  OCJ  CCD  108.08  3.000
 XAM  H21  CCC  OCH  109.95  3.000
 XAM  H21  CCC  CCI  108.84  3.000
 XAM  OCH  CCC  CCI  107.53  3.000
 XAM  H21  CCC  CCD  108.16  3.000
 XAM  CCI  CCC  CCD  112.36  3.000
 XAM  OCH  CCC  CCD  109.98  3.000
 XAM  H24  CCI  H23  107.15  3.000
 XAM  H24  CCI  H22  108.33  3.000
 XAM  H23  CCI  H22  108.27  3.000
 XAM  H24  CCI  CCC  111.17  3.000
 XAM  H23  CCI  CCC  110.34  3.000
 XAM  H22  CCI  CCC  111.43  3.000
 XAM  CCG  OCH  CCC  111.89  3.000
 XAM  H25  CCG  OAL  111.23  3.000
 XAM  H25  CCG  OCH  108.86  3.000
 XAM  OAL  CCG  OCH  108.36  3.000
 XAM  H25  CCG  CCF  110.13  3.000
 XAM  OCH  CCG  CCF  110.00  3.000
 XAM  OAL  CCG  CCF  108.24  3.000
 XAM  CAC  OAL  CCG  116.13  3.000
 XAM  H26  CAC  CAD  107.89  3.000
 XAM  H26  CAC  CAB  109.57  3.000
 XAM  CAD  CAC  CAB  110.83  3.000
 XAM  H26  CAC  OAL  110.34  3.000
 XAM  CAB  CAC  OAL  110.16  3.000
 XAM  CAD  CAC  OAL  108.01  3.000
 XAM  H28  CAB  H27  107.11  3.000
 XAM  H28  CAB  CAA  109.74  3.000
 XAM  H27  CAB  CAA  109.20  3.000
 XAM  H28  CAB  CAC  110.23  3.000
 XAM  H27  CAB  CAC  108.62  3.000
 XAM  CAA  CAB  CAC  111.81  3.000
 XAM  H30  CAA  H29  107.05  3.000
 XAM  H30  CAA  CAF  109.46  3.000
 XAM  H29  CAA  CAF  111.10  3.000
 XAM  H30  CAA  CAB  109.36  3.000
 XAM  H29  CAA  CAB  109.74  3.000
 XAM  CAF  CAA  CAB  110.07  3.000
 XAM  CAE  CAF  CAK  125.22  3.000
 XAM  CAE  CAF  CAA  112.21  3.000
 XAM  CAK  CAF  CAA  122.29  3.000
 XAM  H31  CAK  H32  115.81  3.000
 XAM  H31  CAK  CAF  120.96  3.000
 XAM  H32  CAK  CAF  123.23  3.000
 XAM  H35  CAE  CAJ  108.79  3.000
 XAM  H35  CAE  CAD  107.33  3.000
 XAM  CAJ  CAE  CAD  110.29  3.000
 XAM  H35  CAE  CAF  107.55  3.000
 XAM  CAD  CAE  CAF  106.99  3.000
 XAM  CAJ  CAE  CAF  115.56  3.000
 XAM  H36  CAD  CAG  108.11  3.000
 XAM  H36  CAD  CAE  107.85  3.000
 XAM  CAG  CAD  CAE  111.78  3.000
 XAM  H36  CAD  CAC  107.04  3.000
 XAM  CAE  CAD  CAC  108.93  3.000
 XAM  CAG  CAD  CAC  112.90  3.000
 XAM  H37  CAG  CAH  119.06  3.000
 XAM  H37  CAG  CAD  117.54  3.000
 XAM  CAH  CAG  CAD  123.39  3.000
 XAM  H38  CAH  CAI  115.69  3.000
 XAM  H38  CAH  CAG  119.19  3.000
 XAM  CAI  CAH  CAG  125.10  3.000
 XAM  H39  CAI  CAJ  107.11  3.000
 XAM  H39  CAI  CBC  107.07  3.000
 XAM  CAJ  CAI  CBC  115.15  3.000
 XAM  H39  CAI  CAH  107.64  3.000
 XAM  CBC  CAI  CAH  109.11  3.000
 XAM  CAJ  CAI  CAH  110.44  3.000
 XAM  H42  CBC  H41  108.33  3.000
 XAM  H42  CBC  H40  107.37  3.000
 XAM  H41  CBC  H40  106.97  3.000
 XAM  H42  CBC  CAI  111.92  3.000
 XAM  H41  CBC  CAI  112.50  3.000
 XAM  H40  CBC  CAI  109.51  3.000
 XAM  H43  CAJ  CAZ  108.31  3.000
 XAM  H43  CAJ  CAI  106.51  3.000
 XAM  CAZ  CAJ  CAI  107.60  3.000
 XAM  H43  CAJ  CAE  109.02  3.000
 XAM  CAZ  CAJ  CAE  112.91  3.000
 XAM  CAI  CAJ  CAE  112.22  3.000
 XAM  CBG  CBA  CBD  107.75  3.000
 XAM  CBG  CBA  CAZ  121.14  3.000
 XAM  CBD  CBA  CAZ  131.10  3.000
 XAM  NBE  CBD  OBH  126.21  3.000
 XAM  NBE  CBD  CBA  106.48  3.000
 XAM  OBH  CBD  CBA  127.31  3.000
 XAM  CBF  CBG  OBI  121.35  3.000
 XAM  OBI  CBG  CBA  127.42  3.000
 XAM  CBF  CBG  CBA  111.19  3.000
 XAM  H44  OBI  CBG  106.06  3.000
 XAM  H45  CBF  NBE  111.15  3.000
 XAM  H45  CBF  CBJ  109.36  3.000
 XAM  NBE  CBF  CBJ  113.37  3.000
 XAM  H45  CBF  CBG  109.32  3.000
 XAM  CBJ  CBF  CBG  112.15  3.000
 XAM  NBE  CBF  CBG  101.24  3.000
 XAM  H46  CBJ  CBK  106.82  3.000
 XAM  H46  CBJ  CBL  107.16  3.000
 XAM  CBK  CBJ  CBL  112.03  3.000
 XAM  H46  CBJ  CBF  106.22  3.000
 XAM  CBK  CBJ  CBF  111.30  3.000
 XAM  CBL  CBJ  CBF  112.86  3.000
 XAM  H49  CBL  H48  107.20  3.000
 XAM  H49  CBL  H47  108.09  3.000
 XAM  H48  CBL  H47  107.34  3.000
 XAM  H49  CBL  CBJ  112.39  3.000
 XAM  H48  CBL  CBJ  109.56  3.000
 XAM  H47  CBL  CBJ  112.03  3.000
 XAM  H52  CBK  H51  107.51  3.000
 XAM  H52  CBK  H50  108.03  3.000
 XAM  H51  CBK  H50  107.63  3.000
 XAM  H52  CBK  CBJ  112.27  3.000
 XAM  H51  CBK  CBJ  109.76  3.000
 XAM  H50  CBK  CBJ  111.45  3.000
 XAM  C1   NBE  CBF  122.17  3.000
 XAM  CBF  NBE  CBD  111.88  3.000
 XAM  C1   NBE  CBD  124.34  3.000
 XAM  H53  C1   O5   105.66  3.000
 XAM  H53  C1   C2   107.90  3.000
 XAM  O5   C1   C2   109.49  3.000
 XAM  H53  C1   NBE  110.01  3.000
 XAM  C2   C1   NBE  111.69  3.000
 XAM  O5   C1   NBE  111.85  3.000
 XAM  H54  C2   O2   109.89  3.000
 XAM  H54  C2   C1   110.74  3.000
 XAM  O2   C2   C1   105.72  3.000
 XAM  H54  C2   C3   108.09  3.000
 XAM  O2   C2   C3   113.12  3.000
 XAM  C1   C2   C3   109.29  3.000
 XAM  CCL  O2   C2   115.83  3.000
 XAM  H57  CCL  H56  108.48  3.000
 XAM  H57  CCL  H55  108.05  3.000
 XAM  H56  CCL  H55  108.32  3.000
 XAM  H57  CCL  O2   107.18  3.000
 XAM  H56  CCL  O2   112.81  3.000
 XAM  H55  CCL  O2   111.85  3.000
 XAM  C1   O5   C5   116.28  3.000
 XAM  CBZ  O4   C4   118.74  3.000
 XAM  NCA  CBZ  OCB  125.05  3.000
 XAM  NCA  CBZ  O4   110.55  3.000
 XAM  OCB  CBZ  O4   124.38  3.000
 XAM  H59  NCA  H58  118.23  3.000
 XAM  H59  NCA  CBZ  119.59  3.000
 XAM  H58  NCA  CBZ  122.01  3.000
 XAM  CBW  O3   C3   119.16  3.000
 XAM  CBX  CBW  OBY  125.65  3.000
 XAM  CBX  CBW  O3   110.95  3.000
 XAM  OBY  CBW  O3   123.39  3.000
 XAM  H62  CBX  H61  109.38  3.000
 XAM  H62  CBX  H60  107.41  3.000
 XAM  H61  CBX  H60  108.90  3.000
 XAM  H62  CBX  CBW  110.39  3.000
 XAM  H61  CBX  CBW  110.48  3.000
 XAM  H60  CBX  CBW  110.22  3.000
 XAM  CBA  CAZ  OBB  118.27  3.000
 XAM  OBB  CAZ  CAJ  121.44  3.000
 XAM  CBA  CAZ  CAJ  120.15  3.000
 XAM  NAO  CAP  OAQ  124.23  3.000
 XAM  OAQ  CAP  CAR  121.10  3.000
 XAM  NAO  CAP  CAR  114.67  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
 XAM  CONST_01  NAV  CAU  CAT  CAS     0.00   0.0  0
 XAM  CONST_02  CAU  NAV  CAR  CAS     0.00   0.0  0
 XAM  CONST_03  CAR  NAV  CAU  CAT     0.00   0.0  0
 XAM  CONST_04  NAV  CAR  CAS  CAT     0.00   0.0  0
 XAM  CONST_05  CAR  CAS  CAT  CAU     0.00   0.0  0
 XAM  CONST_06  C1   NBE  CBD  CBA   180.00   0.0  0
 XAM  CONST_07  CBF  NBE  CBD  CBA     0.00   0.0  0
 XAM  CONST_08  CAU  CAT  CAS  CLW   180.00   0.0  0
 XAM  CONST_09  NAV  CAR  CAS  CLW   180.00   0.0  0
 XAM  CONST_10  CAY  CAU  CAT  CAS   180.00   0.0  0
 XAM  CONST_11  CAP  CAR  CAS  CAT   180.00   0.0  0
 XAM  CONST_12  NAV  CAU  CAT  CLX   180.00   0.0  0
 XAM  CONST_13  CAR  CAS  CAT  CLX   180.00   0.0  0
 XAM  CONST_14  CAP  CAR  NAV  CAU   180.00   0.0  0
 XAM  CONST_15  CAR  NAV  CAU  CAY   180.00   0.0  0
 XAM  CONST_16  C1   NBE  CBD  OBH     0.00   0.0  0
 XAM  CONST_17  CBF  NBE  CBD  OBH   180.00   0.0  0
 XAM  CONST_18  H10  NAV  CAR  CAS   180.00   0.0  0
 XAM  CONST_19  CAM  NAO  CAP  CAR   180.00   0.0  0
 XAM  CONST_20  H11  NAO  CAP  CAR     0.00   0.0  0
 XAM  CONST_21  CAM  NAO  CAP  OAQ     0.00   0.0  0
 XAM  Var_01    CAF  CAA  CAB  CAC    52.19  30.0  1
 XAM  Var_02    CAE  CAF  CAA  CAB   -58.01  30.0  1
 XAM  Var_03    CAI  CAH  CAG  CAD     2.00  30.0  1
 XAM  Var_04    CBF  CBG  CBA  CBD     1.51  30.0  1
 XAM  Var_05    NBE  CBD  CBA  CBG     6.14  30.0  1
 XAM  Var_06    CBD  CBA  CAZ  CAJ     8.33  30.0  2
 XAM  Var_07    NAO  CAP  CAR  CAS   150.57  30.0  2
 XAM  Var_08    H7   CAY  CAU  CAT    94.76  30.0  2
 XAM  Var_09    H32  CAK  CAF  CAA  -176.37  30.0  2
 XAM  Var_10    OCB  CBZ  O4   C4      7.82  30.0  1
 XAM  Var_11    OBY  CBW  O3   C3     -4.89  30.0  1
 XAM  Var_12    H47  CBL  CBJ  CBF    69.54  30.0  3
 XAM  Var_13    H50  CBK  CBJ  CBF    54.99  30.0  3
 XAM  Var_14    H55  CCL  O2   C2    -51.68  30.0  3
 XAM  Var_15    H58  NCA  CBZ  O4      4.64  30.0  2
 XAM  Var_16    H60  CBX  CBW  O3     63.35  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
 XAM  chir_01  C4   O4   C5   C3   positiv
 XAM  chir_02  C5   O5   C4   C6   positiv
 XAM  chir_03  C3   O3   C4   C2   positiv
 XAM  chir_04  CAM  NAO  CAN  CCE  negativ
 XAM  chir_05  CCE  CCF  CAM  CCD  negativ
 XAM  chir_06  CCD  OCJ  CCE  CCC  negativ
 XAM  chir_07  CCC  OCH  CCD  CCI  negativ
 XAM  chir_08  CCG  OCH  OAL  CCF  negativ
 XAM  chir_09  CAC  OAL  CAD  CAB  negativ
 XAM  chir_10  CAE  CAF  CAD  CAJ  negativ
 XAM  chir_11  CAD  CAG  CAE  CAC  positiv
 XAM  chir_12  CAI  CAJ  CAH  CBC  positiv
 XAM  chir_13  CAJ  CAI  CAZ  CAE  positiv
 XAM  chir_14  CBF  NBE  CBJ  CBG  negativ
 XAM  chir_15  C1   O5   NBE  C2   negativ
 XAM  chir_16  C2   O2   C3   C1   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
 XAM  plan-1  CAS  0.020
 XAM  plan-1  CAT  0.020
 XAM  plan-1  CLX  0.020
 XAM  plan-1  CAU  0.020
 XAM  plan-1  CAY  0.020
 XAM  plan-1  NAV  0.020
 XAM  plan-1  CAR  0.020
 XAM  plan-1  CAP  0.020
 XAM  plan-1  H10  0.020
 XAM  plan-1  CLW  0.020
 XAM  plan-2  CAR  0.020
 XAM  plan-2  OAQ  0.020
 XAM  plan-2  NAO  0.020
 XAM  plan-2  CAM  0.020
 XAM  plan-2  H11  0.020
 XAM  plan-2  CAP  0.020
 XAM  plan-3  CAJ  0.020
 XAM  plan-3  OBB  0.020
 XAM  plan-3  CBA  0.020
 XAM  plan-3  CAZ  0.020
 XAM  plan-4  CBA  0.020
 XAM  plan-4  CBD  0.020
 XAM  plan-4  OBH  0.020
 XAM  plan-4  CBF  0.020
 XAM  plan-4  NBE  0.020
 XAM  plan-4  C1   0.020
 XAM  plan-5  O4   0.020
 XAM  plan-5  CBZ  0.020
 XAM  plan-5  OCB  0.020
 XAM  plan-5  NCA  0.020
 XAM  plan-6  O3   0.020
 XAM  plan-6  CBW  0.020
 XAM  plan-6  OBY  0.020
 XAM  plan-6  CBX  0.020

