# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 22:34:31 2020
#   Inital geometry file: a 221 line input string
#   Ligand name: "(1~{R},2~{S},5~{S},6~{R},7~{S},10~{R},11~{R},14~{S},16~{S})-5-[(1~{R})-1-[(2~{R},5~{S})-5-[(2~{R})-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@H]1C[C@@H]2CC[C@@H](O2)[C@H](C)C(=O)O[C@@H]([C@H](C)[C@H]3CC[C@@H](C[C@@H](CCC)N(C)C)O3)[C@H](C)[C@@H]4CC[C@@H](O4)[C@@H](C)C(=O)O1
#
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
 9XB  9XB  "Pamamycin 607"  ligand  104  43  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9XB
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
 9XB  C13   C  CH2   0  -0.471  -5.3742   0.9395   0.3776
 9XB  C15   C  CH3   0  -0.679  -2.5305   4.4435   0.8878
 9XB  C20   C  CH1   0  -0.428   0.3512   1.3297   3.0918
 9XB  C21   C  CH3   0  -0.673  -0.8309   1.4804   4.0552
 9XB  C22   C  CR15  0   0.097   1.2072   0.1340   3.4833
 9XB  C24   C  CR15  0   0.063   2.8302  -1.3070   2.7782
 9XB  C26   C  CH2   0  -0.481   0.5374  -1.2361   3.5920
 9XB  C28   C  CH1   0   0.035   2.4698  -2.0074   0.3274
 9XB  C02   C  CH3   0  -0.672  -1.0726  -4.4115   1.3156
 9XB  C03   C  CH2   0  -0.412  -2.7051  -2.8394   0.1814
 9XB  C04   C  CH1   0  -0.088  -2.9780  -1.9049  -0.9961
 9XB  C08   C  CH2   0  -0.491  -4.2690  -1.0876  -0.7912
 9XB  C09   C  CR15  0   0.084  -4.1339   0.0429   0.2066
 9XB  C11   C  CR15  0   0.110  -3.2614   2.0793   0.5753
 9XB  C12   C  CH2   0  -0.473  -4.7752   2.3454   0.5821
 9XB  C14   C  CH1   0  -0.319  -2.3754   3.1914   0.0297
 9XB  C16   C  CH1   0   0.062  -0.9197   2.7113  -0.0985
 9XB  C18   C  C     0   0.634  -0.1637   1.2677   1.6680
 9XB  C25   C  CH2   0  -0.514   1.7180  -2.1902   3.3892
 9XB  C27   C  CH2   0  -0.511   3.4428  -1.8569   1.5026
 9XB  C30   C  C     0   0.634   1.9290  -0.6449  -1.5681
 9XB  C32   C  CH1   0  -0.415   2.4535   0.4758  -2.4436
 9XB  C33   C  CH3   0  -0.670   3.6671   0.0121  -3.2501
 9XB  C34   C  CR15  0   0.129   2.7789   1.7218  -1.6309
 9XB  C36   C  CR15  0   0.082   1.4795   3.3608  -0.5739
 9XB  C37   C  CH2   0  -0.516   2.5035   4.0735  -1.4726
 9XB  C38   C  CH2   0  -0.484   2.9369   2.9927  -2.4598
 9XB  C39   C  CH1   0  -0.297   0.0051   3.6769  -0.8622
 9XB  C40   C  CH3   0  -0.691  -0.3350   3.6031  -2.3493
 9XB  C43   C  CH3   0  -0.660   4.0308  -5.0381  -1.5921
 9XB  N05   N  NT    0  -0.405  -2.9527  -2.6266  -2.2677
 9XB  O10   O  O     0  -0.487  -3.1255   0.9293  -0.2193
 9XB  O17   O  O2    0  -0.503  -0.3983   2.5093   1.2225
 9XB  O19   O  O     0  -0.385  -0.3918   0.2670   1.0512
 9XB  O23   O  O     0  -0.491   2.2454  -0.0416   2.5453
 9XB  O29   O  O2    0  -0.466   2.7716  -0.9364  -0.5881
 9XB  O31   O  O     0  -0.433   0.8977  -1.2303  -1.7824
 9XB  O35   O  O     0  -0.494   1.7017   1.9746  -0.7586
 9XB  H132  H  HCH2  0   0.229  -6.0017   0.9054  -0.5155
 9XB  H131  H  HCH2  0   0.234  -5.9894   0.6154   1.2171
 9XB  H151  H  HCH3  0   0.238  -1.9225   5.2697   0.5201
 9XB  H152  H  HCH3  0   0.239  -3.5648   4.7889   0.8851
 9XB  H153  H  HCH3  0   0.225  -2.2489   4.2594   1.9258
 9XB  H201  H  HCH1  0   0.262   0.9728   2.2258   3.1825
 9XB  H213  H  HCH3  0   0.243  -0.4763   1.5170   5.0859
 9XB  H211  H  HCH3  0   0.246  -1.3839   2.3997   3.8656
 9XB  H212  H  HCH3  0   0.236  -1.5248   0.6442   3.9663
 9XB  H221  H  HCR5  0   0.209   1.6379   0.3752   4.4707
 9XB  H241  H  HCR5  0   0.212   3.6375  -1.2024   3.5180
 9XB  H262  H  HCH2  0   0.234   0.0480  -1.3735   4.5562
 9XB  H261  H  HCH2  0   0.260  -0.2074  -1.3689   2.8090
 9XB  H281  H  HCH1  0   0.278   1.4395  -1.8761   0.6702
 9XB  H011  H  HCH2  0   0.251  -0.5775  -2.8184  -0.0474
 9XB  H012  H  HCH2  0   0.201  -1.3511  -4.1875  -0.8073
 9XB  H021  H  HCH3  0   0.213  -1.8250  -5.1909   1.4538
 9XB  H023  H  HCH3  0   0.219  -0.1007  -4.9024   1.2397
 9XB  H022  H  HCH3  0   0.212  -1.0593  -3.8049   2.2238
 9XB  H031  H  HCH2  0   0.195  -3.5179  -3.5679   0.2941
 9XB  H032  H  HCH2  0   0.221  -2.7136  -2.2400   1.0975
 9XB  H041  H  HCH1  0   0.274  -2.1370  -1.2058  -1.0366
 9XB  H062  H  HCH3  0   0.191  -5.0432  -2.9097  -2.6731
 9XB  H063  H  HCH3  0   0.227  -3.9355  -4.0709  -3.4029
 9XB  H061  H  HCH3  0   0.230  -4.2682  -4.1499  -1.6806
 9XB  H073  H  HCH3  0   0.182  -3.4483  -1.0086  -3.5894
 9XB  H072  H  HCH3  0   0.236  -1.7300  -1.2359  -3.2225
 9XB  H071  H  HCH3  0   0.221  -2.5629  -2.3601  -4.2992
 9XB  H082  H  HCH2  0   0.222  -4.5930  -0.6590  -1.7465
 9XB  H081  H  HCH2  0   0.219  -5.0818  -1.7401  -0.4558
 9XB  H091  H  HCR5  0   0.194  -3.8582  -0.3642   1.1929
 9XB  H111  H  HCR5  0   0.194  -2.9540   1.8553   1.6123
 9XB  H121  H  HCH2  0   0.229  -5.0504   3.0140  -0.2375
 9XB  H122  H  HCH2  0   0.236  -5.1033   2.8145   1.5093
 9XB  H141  H  HCH1  0   0.231  -2.7312   3.4197  -0.9818
 9XB  H161  H  HCH1  0   0.286  -0.9096   1.7571  -0.6275
 9XB  H252  H  HCH2  0   0.239   1.4511  -3.0278   2.7413
 9XB  H251  H  HCH2  0   0.245   2.0573  -2.6206   4.3318
 9XB  H271  H  HCH2  0   0.248   4.2925  -1.2411   1.1979
 9XB  H272  H  HCH2  0   0.241   3.8680  -2.8308   1.7608
 9XB  H321  H  HCH1  0   0.252   1.6423   0.7180  -3.1368
 9XB  H333  H  HCH3  0   0.242   3.4570  -0.9078  -3.7962
 9XB  H331  H  HCH3  0   0.245   3.9439   0.7689  -3.9844
 9XB  H332  H  HCH3  0   0.231   4.5317  -0.1641  -2.6097
 9XB  H341  H  HCR5  0   0.201   3.6969   1.5439  -1.0510
 9XB  H361  H  HCR5  0   0.219   1.6825   3.6179   0.4707
 9XB  H371  H  HCH2  0   0.248   2.0994   4.9618  -1.9590
 9XB  H372  H  HCH2  0   0.247   3.3564   4.3997  -0.8747
 9XB  H381  H  HCH2  0   0.249   3.9558   3.1334  -2.8200
 9XB  H382  H  HCH2  0   0.233   2.2759   2.9673  -3.3307
 9XB  H391  H  HCH1  0   0.228  -0.1530   4.7060  -0.5185
 9XB  H401  H  HCH3  0   0.241  -1.3772   3.8608  -2.5353
 9XB  H402  H  HCH3  0   0.239   0.2677   4.2954  -2.9365
 9XB  H403  H  HCH3  0   0.227  -0.1715   2.5968  -2.7389
 9XB  H421  H  HCH2  0   0.222   4.1092  -2.9035  -1.8185
 9XB  H422  H  HCH2  0   0.221   4.7551  -3.4827  -0.3004
 9XB  H432  H  HCH3  0   0.227   4.9950  -5.2144  -2.0700
 9XB  H431  H  HCH3  0   0.217   3.9056  -5.7902  -0.8109
 9XB  H433  H  HCH3  0   0.217   3.2551  -5.2105  -2.3408
 9XB  C41   C  CH2   0  -0.481   2.5978  -3.3681  -0.3511
 9XB  C06   C  CH3   0  -0.529  -4.1051  -3.4625  -2.5119
 9XB  C01   C  CH2   0  -0.432  -1.3672  -3.5616   0.0877
 9XB  C07   C  CH3   0  -0.523  -2.6702  -1.7636  -3.3905
 9XB  C42   C  CH2   0  -0.427   3.9436  -3.6301  -1.0192
 9XB  H412  H  HCH2  0   0.225   2.4276  -4.1239   0.4240
 9XB  H411  H  HCH2  0   0.241   1.7943  -3.4995  -1.0786

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
 9XB  C21  C20   single  1.532  0.020  1.532
 9XB  C43  C42   single  1.523  0.020  1.523
 9XB  C26  C25   single  1.531  0.020  1.531
 9XB  C26  C22   single  1.529  0.020  1.529
 9XB  C20  C22   single  1.522  0.020  1.522
 9XB  C20  C18   single  1.515  0.020  1.515
 9XB  C25  C24   single  1.546  0.020  1.546
 9XB  C42  C41   single  1.525  0.020  1.525
 9XB  C22  O23   single  1.410  0.020  1.410
 9XB  C18  O19   double  1.197  0.020  1.197
 9XB  C18  O17   single  1.340  0.020  1.340
 9XB  C27  C24   single  1.518  0.020  1.518
 9XB  C27  C28   single  1.533  0.020  1.533
 9XB  O23  C24   single  1.413  0.020  1.413
 9XB  C06  N05   single  1.444  0.020  1.444
 9XB  C11  O10   single  1.404  0.020  1.404
 9XB  C11  C12   single  1.537  0.020  1.537
 9XB  C11  C14   single  1.523  0.020  1.523
 9XB  C28  C41   single  1.526  0.020  1.526
 9XB  C28  O29   single  1.441  0.020  1.441
 9XB  O17  C16   single  1.434  0.020  1.434
 9XB  O10  C09   single  1.408  0.020  1.408
 9XB  C12  C13   single  1.542  0.020  1.542
 9XB  C09  C13   single  1.540  0.020  1.540
 9XB  C09  C08   single  1.514  0.020  1.514
 9XB  C15  C14   single  1.526  0.020  1.526
 9XB  N05  C04   single  1.462  0.020  1.462
 9XB  N05  C07   single  1.444  0.020  1.444
 9XB  C04  C08   single  1.542  0.020  1.542
 9XB  C04  C03   single  1.528  0.020  1.528
 9XB  C14  C16   single  1.538  0.020  1.538
 9XB  C16  C39   single  1.540  0.020  1.540
 9XB  O29  C30   single  1.325  0.020  1.325
 9XB  O31  C30   double  1.205  0.020  1.205
 9XB  C03  C01   single  1.523  0.020  1.523
 9XB  C01  C02   single  1.522  0.020  1.522
 9XB  C30  C32   single  1.516  0.020  1.516
 9XB  O35  C36   single  1.416  0.020  1.416
 9XB  O35  C34   single  1.409  0.020  1.409
 9XB  C36  C39   single  1.535  0.020  1.535
 9XB  C36  C37   single  1.538  0.020  1.538
 9XB  C39  C40   single  1.527  0.020  1.527
 9XB  C34  C32   single  1.523  0.020  1.523
 9XB  C34  C38   single  1.526  0.020  1.526
 9XB  C32  C33   single  1.529  0.020  1.529
 9XB  C37  C38   single  1.527  0.020  1.527
 9XB  C13  H132  single  0.970  0.020  1.090
 9XB  C13  H131  single  0.970  0.020  1.090
 9XB  C15  H151  single  0.970  0.020  1.090
 9XB  C15  H152  single  0.970  0.020  1.090
 9XB  C15  H153  single  0.970  0.020  1.090
 9XB  C20  H201  single  0.970  0.020  1.090
 9XB  C21  H213  single  0.970  0.020  1.090
 9XB  C21  H211  single  0.970  0.020  1.090
 9XB  C21  H212  single  0.970  0.020  1.090
 9XB  C22  H221  single  0.970  0.020  1.090
 9XB  C24  H241  single  0.970  0.020  1.090
 9XB  C26  H262  single  0.970  0.020  1.090
 9XB  C26  H261  single  0.970  0.020  1.090
 9XB  C28  H281  single  0.970  0.020  1.090
 9XB  C01  H011  single  0.970  0.020  1.090
 9XB  C01  H012  single  0.970  0.020  1.090
 9XB  C02  H021  single  0.970  0.020  1.090
 9XB  C02  H023  single  0.970  0.020  1.090
 9XB  C02  H022  single  0.970  0.020  1.090
 9XB  C03  H031  single  0.970  0.020  1.090
 9XB  C03  H032  single  0.970  0.020  1.090
 9XB  C04  H041  single  0.970  0.020  1.090
 9XB  C06  H062  single  0.970  0.020  1.090
 9XB  C06  H063  single  0.970  0.020  1.090
 9XB  C06  H061  single  0.970  0.020  1.090
 9XB  C07  H073  single  0.970  0.020  1.090
 9XB  C07  H072  single  0.970  0.020  1.090
 9XB  C07  H071  single  0.970  0.020  1.090
 9XB  C08  H082  single  0.970  0.020  1.090
 9XB  C08  H081  single  0.970  0.020  1.090
 9XB  C09  H091  single  0.970  0.020  1.090
 9XB  C11  H111  single  0.970  0.020  1.090
 9XB  C12  H121  single  0.970  0.020  1.090
 9XB  C12  H122  single  0.970  0.020  1.090
 9XB  C14  H141  single  0.970  0.020  1.090
 9XB  C16  H161  single  0.970  0.020  1.090
 9XB  C25  H252  single  0.970  0.020  1.090
 9XB  C25  H251  single  0.970  0.020  1.090
 9XB  C27  H271  single  0.970  0.020  1.090
 9XB  C27  H272  single  0.970  0.020  1.090
 9XB  C32  H321  single  0.970  0.020  1.090
 9XB  C33  H333  single  0.970  0.020  1.090
 9XB  C33  H331  single  0.970  0.020  1.090
 9XB  C33  H332  single  0.970  0.020  1.090
 9XB  C34  H341  single  0.970  0.020  1.090
 9XB  C36  H361  single  0.970  0.020  1.090
 9XB  C37  H371  single  0.970  0.020  1.090
 9XB  C37  H372  single  0.970  0.020  1.090
 9XB  C38  H381  single  0.970  0.020  1.090
 9XB  C38  H382  single  0.970  0.020  1.090
 9XB  C39  H391  single  0.970  0.020  1.090
 9XB  C40  H401  single  0.970  0.020  1.090
 9XB  C40  H402  single  0.970  0.020  1.090
 9XB  C40  H403  single  0.970  0.020  1.090
 9XB  C41  H412  single  0.970  0.020  1.090
 9XB  C41  H411  single  0.970  0.020  1.090
 9XB  C42  H421  single  0.970  0.020  1.090
 9XB  C42  H422  single  0.970  0.020  1.090
 9XB  C43  H432  single  0.970  0.020  1.090
 9XB  C43  H431  single  0.970  0.020  1.090
 9XB  C43  H433  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 9XB  H131  C13  H132  107.23  3.000
 9XB  H131  C13  C12   112.84  3.000
 9XB  H132  C13  C12   111.11  3.000
 9XB  H131  C13  C09   111.53  3.000
 9XB  H132  C13  C09   110.72  3.000
 9XB  C12   C13  C09   103.46  3.000
 9XB  H153  C15  H152  107.50  3.000
 9XB  H153  C15  H151  107.75  3.000
 9XB  H152  C15  H151  106.76  3.000
 9XB  H153  C15  C14   111.73  3.000
 9XB  H152  C15  C14   110.79  3.000
 9XB  H151  C15  C14   112.07  3.000
 9XB  H201  C20  C18   107.72  3.000
 9XB  H201  C20  C22   107.61  3.000
 9XB  C18   C20  C22   113.62  3.000
 9XB  H201  C20  C21   107.79  3.000
 9XB  C18   C20  C21   109.43  3.000
 9XB  C22   C20  C21   110.45  3.000
 9XB  H212  C21  H211  108.06  3.000
 9XB  H212  C21  H213  108.04  3.000
 9XB  H211  C21  H213  107.53  3.000
 9XB  H212  C21  C20   111.37  3.000
 9XB  H211  C21  C20   111.41  3.000
 9XB  H213  C21  C20   110.28  3.000
 9XB  H221  C22  O23   109.57  3.000
 9XB  H221  C22  C26   107.64  3.000
 9XB  O23   C22  C26   104.97  3.000
 9XB  H221  C22  C20   106.14  3.000
 9XB  O23   C22  C20   109.93  3.000
 9XB  C26   C22  C20   118.42  3.000
 9XB  H241  C24  O23   109.23  3.000
 9XB  H241  C24  C27   107.66  3.000
 9XB  O23   C24  C27   110.66  3.000
 9XB  H241  C24  C25   108.45  3.000
 9XB  O23   C24  C25   106.20  3.000
 9XB  C27   C24  C25   114.54  3.000
 9XB  H261  C26  H262  108.28  3.000
 9XB  H261  C26  C25   110.86  3.000
 9XB  H262  C26  C25   112.63  3.000
 9XB  H261  C26  C22   110.97  3.000
 9XB  H262  C26  C22   111.87  3.000
 9XB  C25   C26  C22   102.19  3.000
 9XB  H281  C28  O29   107.89  3.000
 9XB  H281  C28  C41   109.00  3.000
 9XB  O29   C28  C41   111.27  3.000
 9XB  H281  C28  C27   110.23  3.000
 9XB  O29   C28  C27   106.33  3.000
 9XB  C41   C28  C27   112.03  3.000
 9XB  H022  C02  H023  107.26  3.000
 9XB  H022  C02  H021  107.43  3.000
 9XB  H023  C02  H021  107.53  3.000
 9XB  H022  C02  C01   111.28  3.000
 9XB  H023  C02  C01   111.56  3.000
 9XB  H021  C02  C01   111.55  3.000
 9XB  H032  C03  H031  105.77  3.000
 9XB  H032  C03  C04   107.97  3.000
 9XB  H031  C03  C04   110.67  3.000
 9XB  H032  C03  C01   108.54  3.000
 9XB  H031  C03  C01   110.01  3.000
 9XB  C04   C03  C01   113.54  3.000
 9XB  H041  C04  N05   105.66  3.000
 9XB  H041  C04  C08   108.04  3.000
 9XB  N05   C04  C08   113.06  3.000
 9XB  H041  C04  C03   106.38  3.000
 9XB  C08   C04  C03   111.80  3.000
 9XB  N05   C04  C03   111.42  3.000
 9XB  H081  C08  H082  106.29  3.000
 9XB  H081  C08  C09   108.02  3.000
 9XB  H082  C08  C09   107.99  3.000
 9XB  H081  C08  C04   110.27  3.000
 9XB  H082  C08  C04   109.82  3.000
 9XB  C09   C08  C04   114.13  3.000
 9XB  H091  C09  O10   108.90  3.000
 9XB  H091  C09  C08   109.66  3.000
 9XB  O10   C09  C08   109.55  3.000
 9XB  H091  C09  C13   108.49  3.000
 9XB  C08   C09  C13   115.85  3.000
 9XB  O10   C09  C13   104.11  3.000
 9XB  H111  C11  O10   109.77  3.000
 9XB  H111  C11  C14   108.82  3.000
 9XB  O10   C11  C14   109.81  3.000
 9XB  H111  C11  C12   107.76  3.000
 9XB  C14   C11  C12   116.62  3.000
 9XB  O10   C11  C12   103.86  3.000
 9XB  H122  C12  H121  107.39  3.000
 9XB  H122  C12  C11   112.01  3.000
 9XB  H121  C12  C11   110.52  3.000
 9XB  H122  C12  C13   112.86  3.000
 9XB  H121  C12  C13   111.13  3.000
 9XB  C11   C12  C13   102.95  3.000
 9XB  H141  C14  C16   107.18  3.000
 9XB  H141  C14  C11   107.09  3.000
 9XB  C16   C14  C11   110.64  3.000
 9XB  H141  C14  C15   108.36  3.000
 9XB  C16   C14  C15   113.53  3.000
 9XB  C11   C14  C15   109.79  3.000
 9XB  H161  C16  O17   108.66  3.000
 9XB  H161  C16  C39   107.60  3.000
 9XB  O17   C16  C39   109.08  3.000
 9XB  H161  C16  C14   108.79  3.000
 9XB  C39   C16  C14   114.45  3.000
 9XB  O17   C16  C14   108.13  3.000
 9XB  O19   C18  O17   124.74  3.000
 9XB  O17   C18  C20   109.51  3.000
 9XB  O19   C18  C20   125.66  3.000
 9XB  H251  C25  H252  106.63  3.000
 9XB  H251  C25  C26   111.79  3.000
 9XB  H252  C25  C26   111.60  3.000
 9XB  H251  C25  C24   110.07  3.000
 9XB  H252  C25  C24   112.30  3.000
 9XB  C26   C25  C24   104.54  3.000
 9XB  H272  C27  H271  105.39  3.000
 9XB  H272  C27  C28   109.89  3.000
 9XB  H271  C27  C28   109.57  3.000
 9XB  H272  C27  C24   106.33  3.000
 9XB  H271  C27  C24   110.12  3.000
 9XB  C28   C27  C24   115.06  3.000
 9XB  O31   C30  O29   124.68  3.000
 9XB  O31   C30  C32   123.54  3.000
 9XB  O29   C30  C32   111.71  3.000
 9XB  H321  C32  C34   108.39  3.000
 9XB  H321  C32  C33   108.74  3.000
 9XB  C34   C32  C33   111.10  3.000
 9XB  H321  C32  C30   105.84  3.000
 9XB  C33   C32  C30   110.80  3.000
 9XB  C34   C32  C30   111.76  3.000
 9XB  H332  C33  H331  107.84  3.000
 9XB  H332  C33  H333  108.10  3.000
 9XB  H331  C33  H333  107.29  3.000
 9XB  H332  C33  C32   111.62  3.000
 9XB  H331  C33  C32   110.26  3.000
 9XB  H333  C33  C32   111.54  3.000
 9XB  H341  C34  O35   109.91  3.000
 9XB  H341  C34  C38   109.55  3.000
 9XB  O35   C34  C38   105.43  3.000
 9XB  H341  C34  C32   109.10  3.000
 9XB  C38   C34  C32   114.45  3.000
 9XB  O35   C34  C32   108.29  3.000
 9XB  H361  C36  O35   108.98  3.000
 9XB  H361  C36  C39   107.99  3.000
 9XB  O35   C36  C39   109.14  3.000
 9XB  H361  C36  C37   108.99  3.000
 9XB  C39   C36  C37   115.75  3.000
 9XB  O35   C36  C37   105.85  3.000
 9XB  H372  C37  H371  106.88  3.000
 9XB  H372  C37  C38   110.12  3.000
 9XB  H371  C37  C38   113.18  3.000
 9XB  H372  C37  C36   109.80  3.000
 9XB  H371  C37  C36   113.05  3.000
 9XB  C38   C37  C36   103.82  3.000
 9XB  H382  C38  H381  107.75  3.000
 9XB  H382  C38  C37   111.09  3.000
 9XB  H381  C38  C37   112.81  3.000
 9XB  H382  C38  C34   110.53  3.000
 9XB  H381  C38  C34   112.58  3.000
 9XB  C37   C38  C34   102.07  3.000
 9XB  H391  C39  C40   108.57  3.000
 9XB  H391  C39  C36   105.83  3.000
 9XB  C40   C39  C36   112.76  3.000
 9XB  H391  C39  C16   110.27  3.000
 9XB  C40   C39  C16   108.60  3.000
 9XB  C36   C39  C16   110.76  3.000
 9XB  H403  C40  H402  108.09  3.000
 9XB  H403  C40  H401  107.48  3.000
 9XB  H402  C40  H401  106.67  3.000
 9XB  H403  C40  C39   111.02  3.000
 9XB  H402  C40  C39   111.77  3.000
 9XB  H401  C40  C39   111.58  3.000
 9XB  H433  C43  H431  107.49  3.000
 9XB  H433  C43  H432  107.59  3.000
 9XB  H431  C43  H432  107.67  3.000
 9XB  H433  C43  C42   111.31  3.000
 9XB  H431  C43  C42   111.18  3.000
 9XB  H432  C43  C42   111.41  3.000
 9XB  C07   N05  C06   111.75  3.000
 9XB  C07   N05  C04   112.61  3.000
 9XB  C06   N05  C04   114.76  3.000
 9XB  C11   O10  C09   105.96  3.000
 9XB  C18   O17  C16   120.02  3.000
 9XB  C24   O23  C22   107.85  3.000
 9XB  C30   O29  C28   120.02  3.000
 9XB  C36   O35  C34   112.11  3.000
 9XB  H411  C41  H412  105.90  3.000
 9XB  H411  C41  C42   109.68  3.000
 9XB  H412  C41  C42   109.17  3.000
 9XB  H411  C41  C28   109.99  3.000
 9XB  H412  C41  C28   106.71  3.000
 9XB  C42   C41  C28   114.96  3.000
 9XB  H061  C06  H063  107.09  3.000
 9XB  H061  C06  H062  107.50  3.000
 9XB  H063  C06  H062  107.01  3.000
 9XB  H061  C06  N05   110.80  3.000
 9XB  H063  C06  N05   109.66  3.000
 9XB  H062  C06  N05   114.46  3.000
 9XB  H012  C01  H011  106.12  3.000
 9XB  H012  C01  C03   109.57  3.000
 9XB  H011  C01  C03   108.66  3.000
 9XB  H012  C01  C02   109.77  3.000
 9XB  H011  C01  C02   109.85  3.000
 9XB  C03   C01  C02   112.65  3.000
 9XB  H071  C07  H072  107.91  3.000
 9XB  H071  C07  H073  107.05  3.000
 9XB  H072  C07  H073  107.74  3.000
 9XB  H071  C07  N05   109.86  3.000
 9XB  H072  C07  N05   109.75  3.000
 9XB  H073  C07  N05   114.31  3.000
 9XB  H422  C42  H421  106.18  3.000
 9XB  H422  C42  C43   109.23  3.000
 9XB  H421  C42  C43   109.33  3.000
 9XB  H422  C42  C41   110.09  3.000
 9XB  H421  C42  C41   109.87  3.000
 9XB  C43   C42  C41   111.97  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
 9XB  Var_01  C24   C25  C26  C22   -16.29  30.0  1
 9XB  Var_02  C32   C30  O29  C28  -177.99  30.0  1
 9XB  Var_03  C11   C12  C13  C09    -2.75  30.0  1
 9XB  Var_04  C36   C37  C38  C34   -29.96  30.0  1
 9XB  Var_05  O19   C18  O17  C16    -2.15  30.0  1
 9XB  Var_06  C43   C42  C41  C28   176.17  30.0  1
 9XB  Var_07  C04   C03  C01  C02   176.00  30.0  1
 9XB  Var_08  H021  C02  C01  C03    61.01  30.0  3
 9XB  Var_09  H062  C06  N05  C04    68.08  30.0  3
 9XB  Var_10  H073  C07  N05  C04   -65.30  30.0  3
 9XB  Var_11  H432  C43  C42  C41   179.82  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
 9XB  chir_01  C20  C21  C22  C18  negativ
 9XB  chir_02  C22  O23  C26  C20  positiv
 9XB  chir_03  C24  O23  C27  C25  positiv
 9XB  chir_04  C28  O29  C41  C27  negativ
 9XB  chir_05  C04  N05  C08  C03  negativ
 9XB  chir_06  C09  O10  C08  C13  positiv
 9XB  chir_07  C11  O10  C12  C14  positiv
 9XB  chir_08  C14  C11  C15  C16  negativ
 9XB  chir_09  C16  O17  C14  C39  negativ
 9XB  chir_10  C32  C30  C34  C33  negativ
 9XB  chir_11  C34  O35  C38  C32  positiv
 9XB  chir_12  C36  O35  C37  C39  negativ
 9XB  chir_13  C39  C16  C36  C40  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
 9XB  plan-1  C20  0.020
 9XB  plan-1  C18  0.020
 9XB  plan-1  O17  0.020
 9XB  plan-1  O19  0.020
 9XB  plan-2  C30  0.020
 9XB  plan-2  C32  0.020
 9XB  plan-2  O29  0.020
 9XB  plan-2  O31  0.020

