# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  7 07:09:35 2022
#   Inital geometry file: a 361 line input string
#   Ligand name: (1R,2R,4S)-4-{(2R)-2-[(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30S,34aS)-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontin-3-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1C[C@@H](CC[C@H]1OC(=O)C(C)(CO)CO)C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC
#
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
 A4I  A4I  "(1R,2R,4S)-4-{(2R)-2-[(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30S,34aS)-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontin-3-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate"  ligand  160  73  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_A4I
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
 A4I  C10  C  C     0   0.517  130.1280  132.2573  107.0251
 A4I  C17  C  CH1   0  -0.296  132.2443  134.4982  107.7169
 A4I  C20  C  CH1   0   0.080  133.6944  133.8946  105.2632
 A4I  C21  C  CH2   0  -0.520  134.2262  132.8233  104.3242
 A4I  C22  C  CH1   0  -0.017  135.6661  133.0285  103.8678
 A4I  C24  C  C     0   0.099  136.0751  131.9316  102.9099
 A4I  C26  C  C1    0  -0.255  137.5017  129.9313  102.5114
 A4I  C28  C  C1    0  -0.244  138.9048  127.9234  102.2356
 A4I  C01  C  C     0   0.610  130.9326  128.9725  107.2128
 A4I  O02  O  O2    0  -0.462  132.0992  129.5471  106.9804
 A4I  O03  O  O     0  -0.438  130.7783  127.8683  107.6676
 A4I  C04  C  CH1   0  -0.260  129.7490  129.8910  106.9384
 A4I  C05  C  CH2   0  -0.438  128.5943  129.1871  106.1960
 A4I  C06  C  CH2   0  -0.440  128.5568  129.5447  104.7086
 A4I  C07  C  CH2   0  -0.503  129.9593  129.8399  104.2094
 A4I  C08  C  CH2   0  -0.292  130.4927  131.1003  104.8774
 A4I  N09  N  NT    0  -0.456  130.1061  131.1386  106.2908
 A4I  O11  O  O     0  -0.481  129.9487  132.3132  108.2350
 A4I  C12  C  C     0   0.259  130.2368  133.6179  106.3480
 A4I  O13  O  O     0  -0.341  129.2391  134.1105  105.8903
 A4I  C14  C  CT    0   0.449  131.5861  134.3643  106.3372
 A4I  O15  O  O2    0  -0.523  132.3335  133.5227  105.5026
 A4I  O16  O  OH1   0  -0.654  131.4230  135.6316  105.8157
 A4I  C18  C  CH2   0  -0.447  133.6937  134.9473  107.5285
 A4I  C19  C  CH2   0  -0.477  134.4387  134.0135  106.5805
 A4I  O23  O  O2    0  -0.486  135.7514  134.3099  103.2820
 A4I  C25  C  C1    0  -0.300  137.0573  131.0860  103.2600
 A4I  C27  C  C1    0  -0.245  138.5036  129.1316  102.9198
 A4I  C29  C  C1    0  -0.194  139.8452  127.0888  102.6939
 A4I  C30  C  CH1   0  -0.312  140.2184  125.7834  102.0700
 A4I  C31  C  CH2   0  -0.408  139.8676  124.6281  103.0214
 A4I  C32  C  CH1   0  -0.371  138.3801  124.5796  103.4157
 A4I  C33  C  C     0   0.390  138.2556  123.6772  104.6198
 A4I  O34  O  O     0  -0.380  138.0334  122.4939  104.5318
 A4I  C35  C  CH1   0  -0.050  138.4953  124.3420  105.9810
 A4I  O36  O  O2    0  -0.480  138.9557  123.4294  106.9327
 A4I  C37  C  CH1   0   0.003  137.2027  124.9736  106.5336
 A4I  O38  O  OH1   0  -0.650  136.2403  123.9600  106.5969
 A4I  C39  C  C     0   0.008  136.7570  126.2051  105.7637
 A4I  C40  C  C1    0  -0.223  135.6444  126.1805  105.0271
 A4I  C41  C  CH1   0  -0.443  135.0197  127.3173  104.2589
 A4I  C42  C  C     0   0.437  133.8598  127.7840  105.1272
 A4I  O43  O  O     0  -0.389  132.7429  127.3386  105.0009
 A4I  C44  C  CH2   0  -0.618  134.2255  128.7998  106.1770
 A4I  C45  C  CH1   0   0.070  133.3128  128.8912  107.3877
 A4I  C46  C  CH1   0  -0.289  133.9916  129.6906  108.5137
 A4I  C47  C  CH2   0  -0.421  132.9957  130.2865  109.5094
 A4I  C48  C  CH1   0  -0.241  133.6218  131.1052  110.6427
 A4I  C49  C  CH2   0  -0.500  134.5682  132.1801  110.1131
 A4I  C50  C  CH1   0   0.081  135.1377  133.0684  111.2131
 A4I  O51  O  O2    0  -0.492  135.9157  134.1239  110.6981
 A4I  C52  C  CH1   0   0.017  134.0142  133.6900  112.0228
 A4I  O53  O  O2    0  -0.464  134.6450  134.4381  113.0710
 A4I  C54  C  CH2   0  -0.472  133.0921  132.6253  112.5935
 A4I  C55  C  CH2   0  -0.427  132.5218  131.7601  111.4762
 A4I  C56  C  CH3   0  -0.667  131.4806  135.4100  108.6650
 A4I  C57  C  CH3   0  -0.748  135.3069  131.8392  101.6242
 A4I  C58  C  CH3   0  -0.646  141.7096  125.7414  101.7352
 A4I  C59  C  CH3   0  -0.659  137.4812  124.1491  102.2678
 A4I  C60  C  CH3   0  -0.759  137.6199  127.4125  105.9720
 A4I  C61  C  CH3   0  -0.655  134.5790  126.8713  102.8713
 A4I  C62  C  CH3   0  -0.683  134.9948  128.7805  109.2207
 A4I  C63  C  CH3   0  -0.396  137.0664  134.7063  102.9821
 A4I  C64  C  CH3   0  -0.409  140.3176  123.1015  106.7884
 A4I  C65  C  CH3   0  -0.405  137.1830  133.7403  110.2254
 A4I  C66  C  C     0   0.651  134.0659  135.5211  113.5541
 A4I  O67  O  O     0  -0.455  132.9679  135.8990  113.2163
 A4I  C68  C  CT    0  -0.323  134.9586  136.2471  114.5490
 A4I  C69  C  CH2   0  -0.137  134.1821  137.4013  115.2025
 A4I  C70  C  CH2   0  -0.124  135.4204  135.2677  115.6279
 A4I  C71  C  CH3   0  -0.649  136.1960  136.7857  113.8204
 A4I  O72  O  OH1   0  -0.667  133.8005  138.4171  114.3098
 A4I  O73  O  OH1   0  -0.665  134.2921  134.6324  116.1809
 A4I  H1   H  HCH1  0   0.254  132.2746  133.4957  108.1557
 A4I  H2   H  HCH1  0   0.221  133.7127  134.8638  104.7524
 A4I  H3   H  HCH2  0   0.249  133.5691  132.7753  103.4510
 A4I  H4   H  HCH2  0   0.259  134.1685  131.8499  104.8203
 A4I  H5   H  HCH1  0   0.225  136.3314  132.9831  104.7443
 A4I  H6   H  H     0   0.246  136.9823  129.6779  101.5920
 A4I  H7   H  H     0   0.240  138.3778  127.6759  101.3167
 A4I  H8   H  HCH1  0   0.324  129.3951  130.1439  107.9406
 A4I  H9   H  HCH2  0   0.253  127.6527  129.4618  106.6710
 A4I  H10  H  HCH2  0   0.253  128.6999  128.1102  106.3245
 A4I  H11  H  HCH2  0   0.231  127.9274  130.4237  104.5464
 A4I  H12  H  HCH2  0   0.249  128.1042  128.7295  104.1435
 A4I  H13  H  HCH2  0   0.262  129.9755  129.9975  103.1303
 A4I  H14  H  HCH2  0   0.244  130.6178  128.9887  104.4013
 A4I  H15  H  HCH2  0   0.270  131.5759  131.1566  104.7806
 A4I  H16  H  HCH2  0   0.257  130.0682  131.9679  104.3719
 A4I  H17  H  HOH1  0   0.454  130.8911  135.5982  105.0101
 A4I  H18  H  HCH2  0   0.240  134.1913  134.9696  108.5011
 A4I  H19  H  HCH2  0   0.236  133.7237  135.9717  107.1458
 A4I  H20  H  HCH2  0   0.230  134.5405  133.0212  107.0357
 A4I  H21  H  HCH2  0   0.246  135.4491  134.3880  106.4016
 A4I  H22  H  H     0   0.234  137.5603  131.2585  104.2091
 A4I  H23  H  H     0   0.246  139.0294  129.3734  103.8404
 A4I  H24  H  H     0   0.242  140.3615  127.3387  103.6206
 A4I  H25  H  HCH1  0   0.242  139.6539  125.6621  101.1400
 A4I  H26  H  HCH2  0   0.241  140.1501  123.6785  102.5565
 A4I  H27  H  HCH2  0   0.235  140.4939  124.7284  103.9157
 A4I  H28  H  HCH1  0   0.273  138.0965  125.5879  103.7275
 A4I  H29  H  HCH1  0   0.247  139.2275  125.1517  105.8400
 A4I  H30  H  HCH1  0   0.242  137.4697  125.3251  107.5436
 A4I  H31  H  HOH1  0   0.457  135.4804  124.2919  107.0873
 A4I  H32  H  H     0   0.248  135.0863  125.2508  104.9650
 A4I  H33  H  HCH1  0   0.281  135.7292  128.1433  104.1583
 A4I  H34  H  HCH2  0   0.289  135.2434  128.5984  106.5121
 A4I  H35  H  HCH2  0   0.309  134.2867  129.7744  105.6765
 A4I  H36  H  HCH1  0   0.253  133.0729  127.8909  107.7554
 A4I  H37  H  HCH1  0   0.243  134.5387  130.5147  108.0410
 A4I  H38  H  HCH2  0   0.239  132.3008  130.9465  108.9839
 A4I  H39  H  HCH2  0   0.224  132.3934  129.4836  109.9507
 A4I  H40  H  HCH1  0   0.228  134.1887  130.4392  111.3044
 A4I  H41  H  HCH2  0   0.250  135.3967  131.7244  109.5675
 A4I  H42  H  HCH2  0   0.244  134.0315  132.8087  109.3938
 A4I  H43  H  HCH1  0   0.209  135.7474  132.4457  111.8892
 A4I  H44  H  HCH1  0   0.251  133.4428  134.3673  111.3786
 A4I  H45  H  HCH2  0   0.251  132.2847  133.0975  113.1564
 A4I  H46  H  HCH2  0   0.231  133.6503  131.9999  113.2976
 A4I  H47  H  HCH2  0   0.219  131.8952  132.3734  110.8185
 A4I  H48  H  HCH2  0   0.240  131.8678  130.9964  111.9040
 A4I  H49  H  HCH3  0   0.240  131.9408  135.3781  109.6538
 A4I  H50  H  HCH3  0   0.228  131.4929  136.4464  108.3294
 A4I  H51  H  HCH3  0   0.231  130.4406  135.1036  108.7851
 A4I  H52  H  HCH3  0   0.247  134.9709  132.8236  101.2982
 A4I  H53  H  HCH3  0   0.248  135.8978  131.4109  100.8164
 A4I  H54  H  HCH3  0   0.248  134.4126  131.2199  101.7350
 A4I  H55  H  HCH3  0   0.230  141.9788  124.7870  101.2799
 A4I  H56  H  HCH3  0   0.233  141.9801  126.5344  101.0378
 A4I  H57  H  HCH3  0   0.220  142.3154  125.8634  102.6355
 A4I  H58  H  HCH3  0   0.235  136.4381  124.0968  102.5820
 A4I  H59  H  HCH3  0   0.235  137.5353  124.8646  101.4474
 A4I  H60  H  HCH3  0   0.228  137.7670  123.1725  101.8761
 A4I  H61  H  HCH3  0   0.257  138.6639  127.2171  105.7189
 A4I  H62  H  HCH3  0   0.254  137.3064  128.2677  105.3792
 A4I  H63  H  HCH3  0   0.258  137.6046  127.7126  107.0231
 A4I  H64  H  HCH3  0   0.238  134.0641  127.6743  102.3431
 A4I  H65  H  HCH3  0   0.243  135.4491  126.5867  102.2793
 A4I  H66  H  HCH3  0   0.229  133.9133  126.0098  102.9160
 A4I  H67  H  HCH3  0   0.243  135.6347  129.3414  109.9014
 A4I  H68  H  HCH3  0   0.228  134.4757  128.0178  109.8055
 A4I  H69  H  HCH3  0   0.242  135.6578  128.2645  108.5247
 A4I  H70  H  HCH3  0   0.233  137.0325  135.7457  102.6577
 A4I  H71  H  HCH3  0   0.203  137.7223  134.6367  103.8581
 A4I  H72  H  HCH3  0   0.207  137.5140  134.1090  102.1807
 A4I  H73  H  HCH3  0   0.239  140.5882  122.4458  107.6147
 A4I  H74  H  HCH3  0   0.210  140.5315  122.5762  105.8517
 A4I  H75  H  HCH3  0   0.209  140.9545  123.9926  106.8298
 A4I  H76  H  HCH3  0   0.235  137.7371  134.6496  109.9947
 A4I  H77  H  HCH3  0   0.205  137.7448  133.1759  110.9787
 A4I  H78  H  HCH3  0   0.208  137.1357  133.1339  109.3148
 A4I  H79  H  HCH2  0   0.226  134.8446  137.8629  115.9397
 A4I  H80  H  HCH2  0   0.214  133.3198  137.0070  115.7517
 A4I  H81  H  HCH2  0   0.216  136.1180  134.5457  115.1896
 A4I  H82  H  HCH2  0   0.213  135.9817  135.8356  116.3826
 A4I  H83  H  HCH3  0   0.240  136.8364  137.3123  114.5300
 A4I  H84  H  HCH3  0   0.243  136.7830  135.9842  113.3734
 A4I  H85  H  HCH3  0   0.246  135.9283  137.4892  113.0332
 A4I  H86  H  HOH1  0   0.444  133.1316  138.0439  113.7266
 A4I  H87  H  HOH1  0   0.457  134.5905  133.9759  116.8166

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
 A4I  C58  C30  single  1.529  0.020  1.529
 A4I  C63  O23  single  1.406  0.020  1.406
 A4I  C57  C24  single  1.501  0.020  1.501
 A4I  C30  C29  single  1.494  0.020  1.494
 A4I  C30  C31  single  1.537  0.020  1.537
 A4I  C59  C32  single  1.520  0.020  1.520
 A4I  C28  C29  double  1.338  0.020  1.338
 A4I  C28  C27  single  1.445  0.020  1.445
 A4I  O23  C22  single  1.412  0.020  1.412
 A4I  C26  C27  double  1.345  0.020  1.345
 A4I  C26  C25  single  1.446  0.020  1.446
 A4I  C24  C25  double  1.343  0.020  1.343
 A4I  C24  C22  single  1.513  0.020  1.513
 A4I  C31  C32  single  1.540  0.020  1.540
 A4I  C61  C41  single  1.523  0.020  1.523
 A4I  C32  C33  single  1.510  0.020  1.510
 A4I  C22  C21  single  1.524  0.020  1.524
 A4I  O34  C33  double  1.207  0.020  1.207
 A4I  C07  C08  single  1.523  0.020  1.523
 A4I  C07  C06  single  1.518  0.020  1.518
 A4I  C33  C35  single  1.534  0.020  1.534
 A4I  C21  C20  single  1.521  0.020  1.521
 A4I  O13  C12  double  1.203  0.020  1.203
 A4I  C41  C40  single  1.508  0.020  1.508
 A4I  C41  C42  single  1.522  0.020  1.522
 A4I  C08  N09  single  1.466  0.020  1.466
 A4I  C20  O15  single  1.431  0.020  1.431
 A4I  C20  C19  single  1.518  0.020  1.518
 A4I  O15  C14  single  1.401  0.020  1.401
 A4I  C40  C39  double  1.335  0.020  1.335
 A4I  O43  C42  double  1.209  0.020  1.209
 A4I  C42  C44  single  1.506  0.020  1.506
 A4I  C06  C05  single  1.530  0.020  1.530
 A4I  C12  C14  single  1.542  0.020  1.542
 A4I  C12  C10  single  1.524  0.020  1.524
 A4I  C35  C37  single  1.541  0.020  1.541
 A4I  C35  O36  single  1.397  0.020  1.397
 A4I  C39  C60  single  1.499  0.020  1.499
 A4I  C39  C37  single  1.519  0.020  1.519
 A4I  N09  C10  single  1.338  0.020  1.338
 A4I  N09  C04  single  1.450  0.020  1.450
 A4I  C14  O16  single  1.380  0.020  1.380
 A4I  C14  C17  single  1.535  0.020  1.535
 A4I  C44  C45  single  1.519  0.020  1.519
 A4I  C37  O38  single  1.399  0.020  1.399
 A4I  C19  C18  single  1.525  0.020  1.525
 A4I  O36  C64  single  1.408  0.020  1.408
 A4I  C10  O11  double  1.224  0.020  1.224
 A4I  C05  C04  single  1.543  0.020  1.543
 A4I  O02  C01  single  1.321  0.020  1.321
 A4I  O02  C45  single  1.438  0.020  1.438
 A4I  C04  C01  single  1.523  0.020  1.523
 A4I  C18  C17  single  1.529  0.020  1.529
 A4I  C01  O03  double  1.204  0.020  1.204
 A4I  C17  C56  single  1.521  0.020  1.521
 A4I  C45  C46  single  1.539  0.020  1.539
 A4I  C46  C62  single  1.528  0.020  1.528
 A4I  C46  C47  single  1.529  0.020  1.529
 A4I  C47  C48  single  1.532  0.020  1.532
 A4I  C49  C48  single  1.527  0.020  1.527
 A4I  C49  C50  single  1.524  0.020  1.524
 A4I  C65  O51  single  1.406  0.020  1.406
 A4I  C48  C55  single  1.528  0.020  1.528
 A4I  O51  C50  single  1.409  0.020  1.409
 A4I  C50  C52  single  1.518  0.020  1.518
 A4I  C55  C54  single  1.524  0.020  1.524
 A4I  C52  C54  single  1.520  0.020  1.520
 A4I  C52  O53  single  1.434  0.020  1.434
 A4I  O67  C66  double  1.209  0.020  1.209
 A4I  O53  C66  single  1.320  0.020  1.320
 A4I  C66  C68  single  1.521  0.020  1.521
 A4I  C71  C68  single  1.534  0.020  1.534
 A4I  O72  C69  single  1.405  0.020  1.405
 A4I  C68  C69  single  1.537  0.020  1.537
 A4I  C68  C70  single  1.529  0.020  1.529
 A4I  C70  O73  single  1.408  0.020  1.408
 A4I  C17  H1   single  0.970  0.020  1.090
 A4I  C20  H2   single  0.970  0.020  1.090
 A4I  C21  H3   single  0.970  0.020  1.090
 A4I  C21  H4   single  0.970  0.020  1.090
 A4I  C22  H5   single  0.970  0.020  1.090
 A4I  C26  H6   single  0.930  0.020  1.080
 A4I  C28  H7   single  0.930  0.020  1.080
 A4I  C04  H8   single  0.970  0.020  1.090
 A4I  C05  H9   single  0.970  0.020  1.090
 A4I  C05  H10  single  0.970  0.020  1.090
 A4I  C06  H11  single  0.970  0.020  1.090
 A4I  C06  H12  single  0.970  0.020  1.090
 A4I  C07  H13  single  0.970  0.020  1.090
 A4I  C07  H14  single  0.970  0.020  1.090
 A4I  C08  H15  single  0.970  0.020  1.090
 A4I  C08  H16  single  0.970  0.020  1.090
 A4I  O16  H17  single  0.850  0.020  0.980
 A4I  C18  H18  single  0.970  0.020  1.090
 A4I  C18  H19  single  0.970  0.020  1.090
 A4I  C19  H20  single  0.970  0.020  1.090
 A4I  C19  H21  single  0.970  0.020  1.090
 A4I  C25  H22  single  0.930  0.020  1.080
 A4I  C27  H23  single  0.930  0.020  1.080
 A4I  C29  H24  single  0.930  0.020  1.080
 A4I  C30  H25  single  0.970  0.020  1.090
 A4I  C31  H26  single  0.970  0.020  1.090
 A4I  C31  H27  single  0.970  0.020  1.090
 A4I  C32  H28  single  0.970  0.020  1.090
 A4I  C35  H29  single  0.970  0.020  1.090
 A4I  C37  H30  single  0.970  0.020  1.090
 A4I  O38  H31  single  0.850  0.020  0.980
 A4I  C40  H32  single  0.930  0.020  1.080
 A4I  C41  H33  single  0.970  0.020  1.090
 A4I  C44  H34  single  0.970  0.020  1.090
 A4I  C44  H35  single  0.970  0.020  1.090
 A4I  C45  H36  single  0.970  0.020  1.090
 A4I  C46  H37  single  0.970  0.020  1.090
 A4I  C47  H38  single  0.970  0.020  1.090
 A4I  C47  H39  single  0.970  0.020  1.090
 A4I  C48  H40  single  0.970  0.020  1.090
 A4I  C49  H41  single  0.970  0.020  1.090
 A4I  C49  H42  single  0.970  0.020  1.090
 A4I  C50  H43  single  0.970  0.020  1.090
 A4I  C52  H44  single  0.970  0.020  1.090
 A4I  C54  H45  single  0.970  0.020  1.090
 A4I  C54  H46  single  0.970  0.020  1.090
 A4I  C55  H47  single  0.970  0.020  1.090
 A4I  C55  H48  single  0.970  0.020  1.090
 A4I  C56  H49  single  0.970  0.020  1.090
 A4I  C56  H50  single  0.970  0.020  1.090
 A4I  C56  H51  single  0.970  0.020  1.090
 A4I  C57  H52  single  0.970  0.020  1.090
 A4I  C57  H53  single  0.970  0.020  1.090
 A4I  C57  H54  single  0.970  0.020  1.090
 A4I  C58  H55  single  0.970  0.020  1.090
 A4I  C58  H56  single  0.970  0.020  1.090
 A4I  C58  H57  single  0.970  0.020  1.090
 A4I  C59  H58  single  0.970  0.020  1.090
 A4I  C59  H59  single  0.970  0.020  1.090
 A4I  C59  H60  single  0.970  0.020  1.090
 A4I  C60  H61  single  0.970  0.020  1.090
 A4I  C60  H62  single  0.970  0.020  1.090
 A4I  C60  H63  single  0.970  0.020  1.090
 A4I  C61  H64  single  0.970  0.020  1.090
 A4I  C61  H65  single  0.970  0.020  1.090
 A4I  C61  H66  single  0.970  0.020  1.090
 A4I  C62  H67  single  0.970  0.020  1.090
 A4I  C62  H68  single  0.970  0.020  1.090
 A4I  C62  H69  single  0.970  0.020  1.090
 A4I  C63  H70  single  0.970  0.020  1.090
 A4I  C63  H71  single  0.970  0.020  1.090
 A4I  C63  H72  single  0.970  0.020  1.090
 A4I  C64  H73  single  0.970  0.020  1.090
 A4I  C64  H74  single  0.970  0.020  1.090
 A4I  C64  H75  single  0.970  0.020  1.090
 A4I  C65  H76  single  0.970  0.020  1.090
 A4I  C65  H77  single  0.970  0.020  1.090
 A4I  C65  H78  single  0.970  0.020  1.090
 A4I  C69  H79  single  0.970  0.020  1.090
 A4I  C69  H80  single  0.970  0.020  1.090
 A4I  C70  H81  single  0.970  0.020  1.090
 A4I  C70  H82  single  0.970  0.020  1.090
 A4I  C71  H83  single  0.970  0.020  1.090
 A4I  C71  H84  single  0.970  0.020  1.090
 A4I  C71  H85  single  0.970  0.020  1.090
 A4I  O72  H86  single  0.850  0.020  0.980
 A4I  O73  H87  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
 A4I  C12  C10  O11  114.13  3.000
 A4I  O11  C10  N09  125.30  3.000
 A4I  C12  C10  N09  120.25  3.000
 A4I  H1   C17  C56  108.24  3.000
 A4I  H1   C17  C18  106.99  3.000
 A4I  C56  C17  C18  112.13  3.000
 A4I  H1   C17  C14  107.00  3.000
 A4I  C56  C17  C14  113.41  3.000
 A4I  C18  C17  C14  108.75  3.000
 A4I  H2   C20  C19  109.10  3.000
 A4I  H2   C20  O15  108.89  3.000
 A4I  C19  C20  O15  109.97  3.000
 A4I  H2   C20  C21  109.24  3.000
 A4I  C19  C20  C21  114.81  3.000
 A4I  O15  C20  C21  104.64  3.000
 A4I  H4   C21  H3   106.93  3.000
 A4I  H4   C21  C22  107.78  3.000
 A4I  H3   C21  C22  109.54  3.000
 A4I  H4   C21  C20  109.17  3.000
 A4I  H3   C21  C20  108.28  3.000
 A4I  C22  C21  C20  114.86  3.000
 A4I  H5   C22  O23  109.34  3.000
 A4I  H5   C22  C24  108.11  3.000
 A4I  O23  C22  C24  112.28  3.000
 A4I  H5   C22  C21  109.07  3.000
 A4I  C24  C22  C21  110.33  3.000
 A4I  O23  C22  C21  107.67  3.000
 A4I  C57  C24  C25  124.00  3.000
 A4I  C25  C24  C22  119.30  3.000
 A4I  C57  C24  C22  116.67  3.000
 A4I  H6   C26  C27  118.33  3.000
 A4I  H6   C26  C25  118.53  3.000
 A4I  C27  C26  C25  123.11  3.000
 A4I  H7   C28  C29  119.20  3.000
 A4I  H7   C28  C27  117.10  3.000
 A4I  C29  C28  C27  123.66  3.000
 A4I  C04  C01  O03  121.44  3.000
 A4I  O03  C01  O02  125.34  3.000
 A4I  C04  C01  O02  113.09  3.000
 A4I  C45  O02  C01  119.80  3.000
 A4I  H8   C04  N09  106.87  3.000
 A4I  H8   C04  C05  107.74  3.000
 A4I  N09  C04  C05  111.22  3.000
 A4I  H8   C04  C01  103.06  3.000
 A4I  C05  C04  C01  113.15  3.000
 A4I  N09  C04  C01  114.07  3.000
 A4I  H10  C05  H9   106.35  3.000
 A4I  H10  C05  C06  110.36  3.000
 A4I  H9   C05  C06  110.10  3.000
 A4I  H10  C05  C04  108.76  3.000
 A4I  H9   C05  C04  108.78  3.000
 A4I  C06  C05  C04  112.30  3.000
 A4I  H12  C06  H11  106.57  3.000
 A4I  H12  C06  C07  111.01  3.000
 A4I  H11  C06  C07  109.08  3.000
 A4I  H12  C06  C05  109.82  3.000
 A4I  H11  C06  C05  110.26  3.000
 A4I  C07  C06  C05  110.03  3.000
 A4I  H14  C07  H13  106.10  3.000
 A4I  H14  C07  C08  110.89  3.000
 A4I  H13  C07  C08  108.01  3.000
 A4I  H14  C07  C06  110.33  3.000
 A4I  H13  C07  C06  111.55  3.000
 A4I  C08  C07  C06  109.90  3.000
 A4I  H16  C08  H15  107.76  3.000
 A4I  H16  C08  N09  108.88  3.000
 A4I  H15  C08  N09  110.28  3.000
 A4I  H16  C08  C07  108.60  3.000
 A4I  H15  C08  C07  110.62  3.000
 A4I  N09  C08  C07  110.62  3.000
 A4I  C08  N09  C04  118.23  3.000
 A4I  C04  N09  C10  118.56  3.000
 A4I  C08  N09  C10  123.13  3.000
 A4I  C14  C12  O13  121.65  3.000
 A4I  C14  C12  C10  119.86  3.000
 A4I  O13  C12  C10  118.39  3.000
 A4I  O16  C14  O15  112.93  3.000
 A4I  O16  C14  C12  110.11  3.000
 A4I  O15  C14  C12  100.38  3.000
 A4I  O16  C14  C17  108.08  3.000
 A4I  C12  C14  C17  114.28  3.000
 A4I  O15  C14  C17  111.05  3.000
 A4I  C14  O15  C20  116.80  3.000
 A4I  H17  O16  C14  110.39  3.000
 A4I  H19  C18  H18  106.25  3.000
 A4I  H19  C18  C19  110.03  3.000
 A4I  H18  C18  C19  110.08  3.000
 A4I  H19  C18  C17  110.13  3.000
 A4I  H18  C18  C17  109.15  3.000
 A4I  C19  C18  C17  111.09  3.000
 A4I  H21  C19  H20  107.00  3.000
 A4I  H21  C19  C18  110.11  3.000
 A4I  H20  C19  C18  109.96  3.000
 A4I  H21  C19  C20  109.77  3.000
 A4I  H20  C19  C20  109.58  3.000
 A4I  C18  C19  C20  110.36  3.000
 A4I  C63  O23  C22  113.64  3.000
 A4I  H22  C25  C26  115.86  3.000
 A4I  H22  C25  C24  117.77  3.000
 A4I  C26  C25  C24  126.35  3.000
 A4I  H23  C27  C28  116.90  3.000
 A4I  H23  C27  C26  119.01  3.000
 A4I  C28  C27  C26  124.05  3.000
 A4I  H24  C29  C30  115.92  3.000
 A4I  H24  C29  C28  118.75  3.000
 A4I  C30  C29  C28  125.26  3.000
 A4I  H25  C30  C58  108.30  3.000
 A4I  H25  C30  C31  108.95  3.000
 A4I  C58  C30  C31  109.73  3.000
 A4I  H25  C30  C29  108.83  3.000
 A4I  C31  C30  C29  109.95  3.000
 A4I  C58  C30  C29  111.04  3.000
 A4I  H27  C31  H26  106.17  3.000
 A4I  H27  C31  C32  110.24  3.000
 A4I  H26  C31  C32  109.32  3.000
 A4I  H27  C31  C30  107.80  3.000
 A4I  H26  C31  C30  109.29  3.000
 A4I  C32  C31  C30  113.75  3.000
 A4I  H28  C32  C59  108.86  3.000
 A4I  H28  C32  C33  107.61  3.000
 A4I  C59  C32  C33  112.59  3.000
 A4I  H28  C32  C31  107.14  3.000
 A4I  C33  C32  C31  107.62  3.000
 A4I  C59  C32  C31  112.76  3.000
 A4I  C35  C33  O34  121.22  3.000
 A4I  C35  C33  C32  115.84  3.000
 A4I  O34  C33  C32  122.88  3.000
 A4I  H29  C35  C37  107.60  3.000
 A4I  H29  C35  O36  110.41  3.000
 A4I  C37  C35  O36  107.45  3.000
 A4I  H29  C35  C33  108.01  3.000
 A4I  O36  C35  C33  111.90  3.000
 A4I  C37  C35  C33  111.40  3.000
 A4I  C64  O36  C35  113.65  3.000
 A4I  H30  C37  C39  106.08  3.000
 A4I  H30  C37  O38  110.87  3.000
 A4I  C39  C37  O38  114.10  3.000
 A4I  H30  C37  C35  104.83  3.000
 A4I  O38  C37  C35  107.23  3.000
 A4I  C39  C37  C35  113.36  3.000
 A4I  H31  O38  C37  108.42  3.000
 A4I  C60  C39  C40  124.86  3.000
 A4I  C60  C39  C37  114.44  3.000
 A4I  C40  C39  C37  120.62  3.000
 A4I  H32  C40  C41  113.79  3.000
 A4I  H32  C40  C39  118.41  3.000
 A4I  C41  C40  C39  127.79  3.000
 A4I  H33  C41  C61  108.98  3.000
 A4I  H33  C41  C42  108.38  3.000
 A4I  C61  C41  C42  112.90  3.000
 A4I  H33  C41  C40  110.34  3.000
 A4I  C42  C41  C40  104.85  3.000
 A4I  C61  C41  C40  111.31  3.000
 A4I  C44  C42  O43  123.07  3.000
 A4I  C44  C42  C41  114.80  3.000
 A4I  O43  C42  C41  122.10  3.000
 A4I  H35  C44  H34  104.60  3.000
 A4I  H35  C44  C45  110.10  3.000
 A4I  H34  C44  C45  109.10  3.000
 A4I  H35  C44  C42  107.14  3.000
 A4I  H34  C44  C42  108.44  3.000
 A4I  C45  C44  C42  116.77  3.000
 A4I  H36  C45  C46  109.04  3.000
 A4I  H36  C45  C44  110.19  3.000
 A4I  C46  C45  C44  110.46  3.000
 A4I  H36  C45  O02  109.12  3.000
 A4I  C46  C45  O02  110.03  3.000
 A4I  C44  C45  O02  107.99  3.000
 A4I  H37  C46  C62  108.64  3.000
 A4I  H37  C46  C47  108.23  3.000
 A4I  C62  C46  C47  111.01  3.000
 A4I  H37  C46  C45  107.16  3.000
 A4I  C47  C46  C45  113.06  3.000
 A4I  C62  C46  C45  108.59  3.000
 A4I  H39  C47  H38  106.65  3.000
 A4I  H39  C47  C48  108.55  3.000
 A4I  H38  C47  C48  107.03  3.000
 A4I  H39  C47  C46  109.54  3.000
 A4I  H38  C47  C46  109.66  3.000
 A4I  C48  C47  C46  115.08  3.000
 A4I  H40  C48  C55  107.66  3.000
 A4I  H40  C48  C49  108.44  3.000
 A4I  C55  C48  C49  109.50  3.000
 A4I  H40  C48  C47  109.45  3.000
 A4I  C55  C48  C47  109.78  3.000
 A4I  C49  C48  C47  111.89  3.000
 A4I  H42  C49  H41  106.45  3.000
 A4I  H42  C49  C50  108.81  3.000
 A4I  H41  C49  C50  108.69  3.000
 A4I  H42  C49  C48  109.14  3.000
 A4I  H41  C49  C48  110.48  3.000
 A4I  C50  C49  C48  113.05  3.000
 A4I  H43  C50  C52  108.26  3.000
 A4I  H43  C50  O51  109.99  3.000
 A4I  C52  C50  O51  107.27  3.000
 A4I  H43  C50  C49  108.66  3.000
 A4I  C52  C50  C49  110.31  3.000
 A4I  O51  C50  C49  112.28  3.000
 A4I  C65  O51  C50  114.60  3.000
 A4I  H44  C52  C54  109.72  3.000
 A4I  H44  C52  O53  109.68  3.000
 A4I  C54  C52  O53  110.97  3.000
 A4I  H44  C52  C50  109.00  3.000
 A4I  O53  C52  C50  106.14  3.000
 A4I  C54  C52  C50  111.25  3.000
 A4I  C66  O53  C52  120.18  3.000
 A4I  H46  C54  H45  107.01  3.000
 A4I  H46  C54  C55  109.75  3.000
 A4I  H45  C54  C55  110.30  3.000
 A4I  H46  C54  C52  109.41  3.000
 A4I  H45  C54  C52  109.84  3.000
 A4I  C55  C54  C52  110.46  3.000
 A4I  H48  C55  H47  106.49  3.000
 A4I  H48  C55  C54  109.50  3.000
 A4I  H47  C55  C54  109.64  3.000
 A4I  H48  C55  C48  110.18  3.000
 A4I  H47  C55  C48  108.91  3.000
 A4I  C54  C55  C48  111.96  3.000
 A4I  H51  C56  H50  108.18  3.000
 A4I  H51  C56  H49  107.11  3.000
 A4I  H50  C56  H49  107.59  3.000
 A4I  H51  C56  C17  112.27  3.000
 A4I  H50  C56  C17  111.87  3.000
 A4I  H49  C56  C17  109.60  3.000
 A4I  H54  C57  H53  107.23  3.000
 A4I  H54  C57  H52  106.84  3.000
 A4I  H53  C57  H52  107.50  3.000
 A4I  H54  C57  C24  111.52  3.000
 A4I  H53  C57  C24  112.47  3.000
 A4I  H52  C57  C24  111.01  3.000
 A4I  H57  C58  H56  107.97  3.000
 A4I  H57  C58  H55  107.76  3.000
 A4I  H56  C58  H55  107.94  3.000
 A4I  H57  C58  C30  110.95  3.000
 A4I  H56  C58  C30  111.23  3.000
 A4I  H55  C58  C30  110.85  3.000
 A4I  H60  C59  H59  107.73  3.000
 A4I  H60  C59  H58  108.13  3.000
 A4I  H59  C59  H58  107.20  3.000
 A4I  H60  C59  C32  111.71  3.000
 A4I  H59  C59  C32  110.68  3.000
 A4I  H58  C59  C32  111.20  3.000
 A4I  H63  C60  H62  107.72  3.000
 A4I  H63  C60  H61  106.59  3.000
 A4I  H62  C60  H61  106.87  3.000
 A4I  H63  C60  C39  110.29  3.000
 A4I  H62  C60  C39  113.08  3.000
 A4I  H61  C60  C39  111.97  3.000
 A4I  H66  C61  H65  107.66  3.000
 A4I  H66  C61  H64  108.28  3.000
 A4I  H65  C61  H64  107.83  3.000
 A4I  H66  C61  C41  111.78  3.000
 A4I  H65  C61  C41  109.90  3.000
 A4I  H64  C61  C41  111.25  3.000
 A4I  H69  C62  H68  107.47  3.000
 A4I  H69  C62  H67  106.57  3.000
 A4I  H68  C62  H67  107.70  3.000
 A4I  H69  C62  C46  112.67  3.000
 A4I  H68  C62  C46  110.59  3.000
 A4I  H67  C62  C46  111.59  3.000
 A4I  H72  C63  H71  107.79  3.000
 A4I  H72  C63  H70  108.37  3.000
 A4I  H71  C63  H70  108.48  3.000
 A4I  H72  C63  O23  112.62  3.000
 A4I  H71  C63  O23  111.79  3.000
 A4I  H70  C63  O23  107.67  3.000
 A4I  H75  C64  H74  107.99  3.000
 A4I  H75  C64  H73  108.45  3.000
 A4I  H74  C64  H73  108.16  3.000
 A4I  H75  C64  O36  111.64  3.000
 A4I  H74  C64  O36  112.84  3.000
 A4I  H73  C64  O36  107.62  3.000
 A4I  H78  C65  H77  107.96  3.000
 A4I  H78  C65  H76  107.94  3.000
 A4I  H77  C65  H76  108.33  3.000
 A4I  H78  C65  O51  113.07  3.000
 A4I  H77  C65  O51  111.80  3.000
 A4I  H76  C65  O51  107.58  3.000
 A4I  C68  C66  O67  124.50  3.000
 A4I  C68  C66  O53  111.94  3.000
 A4I  O67  C66  O53  123.54  3.000
 A4I  C71  C68  C70  108.46  3.000
 A4I  C70  C68  C69  109.49  3.000
 A4I  C71  C68  C69  110.24  3.000
 A4I  C70  C68  C66  109.46  3.000
 A4I  C69  C68  C66  109.88  3.000
 A4I  C71  C68  C66  109.29  3.000
 A4I  H80  C69  H79  106.90  3.000
 A4I  H80  C69  O72  111.40  3.000
 A4I  H79  C69  O72  106.72  3.000
 A4I  H80  C69  C68  109.91  3.000
 A4I  H79  C69  C68  107.32  3.000
 A4I  O72  C69  C68  114.20  3.000
 A4I  H82  C70  H81  106.87  3.000
 A4I  H82  C70  O73  111.89  3.000
 A4I  H81  C70  O73  111.72  3.000
 A4I  H82  C70  C68  107.94  3.000
 A4I  H81  C70  C68  109.41  3.000
 A4I  O73  C70  C68  108.92  3.000
 A4I  H85  C71  H84  108.13  3.000
 A4I  H85  C71  H83  107.60  3.000
 A4I  H84  C71  H83  107.80  3.000
 A4I  H85  C71  C68  111.83  3.000
 A4I  H84  C71  C68  111.80  3.000
 A4I  H83  C71  C68  109.51  3.000
 A4I  H86  O72  C69  107.05  3.000
 A4I  H87  O73  C70  108.61  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
 A4I  CONST_01  C12  C10  N09  C04   180.00   0.0  0
 A4I  CONST_02  C12  C10  N09  C08     0.00   0.0  0
 A4I  CONST_03  O11  C10  N09  C04     0.00   0.0  0
 A4I  CONST_04  O11  C10  N09  C08   180.00   0.0  0
 A4I  Var_01    C26  C25  C24  C22   175.17   0.0  0
 A4I  Var_02    C25  C26  C27  C28   175.66   0.0  0
 A4I  Var_03    C30  C29  C28  C27   175.32   0.0  0
 A4I  Var_04    C41  C40  C39  C37   176.74   0.0  0
 A4I  Var_05    C07  C08  N09  C10  -162.07  30.0  3
 A4I  Var_06    C20  C19  C18  C17    54.65  30.0  1
 A4I  Var_07    C27  C26  C25  C24   179.44  30.0  1
 A4I  Var_08    C29  C28  C27  C26  -175.59  30.0  1
 A4I  Var_09    C07  C08  N09  C04    21.17  30.0  3
 A4I  Var_10    C07  C06  C05  C04    30.09  30.0  1
 A4I  Var_11    C45  O02  C01  C04   170.26  30.0  1
 A4I  Var_12    C08  C07  C06  C05   -66.09  30.0  1
 A4I  Var_13    N09  C08  C07  C06    39.85  30.0  1
 A4I  Var_14    C14  C12  C10  N09  -102.67  30.0  1
 A4I  Var_15    C45  C44  C42  C41  -156.29  30.0  1
 A4I  Var_16    C52  C54  C55  C48    57.08  30.0  1
 A4I  Var_17    C57  C24  C25  C26    -2.82   0.0  0
 A4I  Var_18    C60  C39  C40  C41     0.12   0.0  0
 A4I  Var_19    C45  O02  C01  O03    -5.60  30.0  1
 A4I  Var_20    O13  C12  C10  N09    80.95  30.0  1
 A4I  Var_21    C14  C12  C10  O11    83.43  30.0  1
 A4I  Var_22    C45  C44  C42  O43    21.66  30.0  1
 A4I  Var_23    H22  C25  C24  C22    -3.14   0.0  0
 A4I  Var_24    H6   C26  C27  C28    -2.32   0.0  0
 A4I  Var_25    H23  C27  C26  C25    -1.85   0.0  0
 A4I  Var_26    H24  C29  C28  C27    -1.67   0.0  0
 A4I  Var_27    H7   C28  C29  C30    -2.38   0.0  0
 A4I  Var_28    H32  C40  C39  C37    -2.07   0.0  0
 A4I  Var_29    H15  C08  N09  C10    75.23  30.0  3
 A4I  Var_30    H16  C08  N09  C10   -42.80  30.0  3
 A4I  Var_31    H20  C19  C18  C17   -66.35  30.0  1
 A4I  Var_32    H21  C19  C18  C17   175.99  30.0  1
 A4I  Var_33    H18  C18  C19  C20   175.66  30.0  1
 A4I  Var_34    H19  C18  C19  C20   -67.57  30.0  1
 A4I  Var_35    H6   C26  C25  C24    -2.58  30.0  1
 A4I  Var_36    H7   C28  C27  C26     2.16  30.0  1
 A4I  Var_37    H15  C08  N09  C04  -101.52  30.0  3
 A4I  Var_38    H16  C08  N09  C04   140.44  30.0  3
 A4I  Var_39    H11  C06  C05  C04   -90.27  30.0  1
 A4I  Var_40    H12  C06  C05  C04   152.58  30.0  1
 A4I  Var_41    H13  C07  C06  C05   174.15  30.0  1
 A4I  Var_42    H14  C07  C06  C05    56.49  30.0  1
 A4I  Var_43    H15  C08  C07  C06   162.35  30.0  1
 A4I  Var_44    H16  C08  C07  C06   -79.58  30.0  1
 A4I  Var_45    H9   C05  C06  C07   151.46  30.0  1
 A4I  Var_46    H10  C05  C06  C07   -91.44  30.0  1
 A4I  Var_47    H11  C06  C07  C08    54.98  30.0  1
 A4I  Var_48    H12  C06  C07  C08   172.12  30.0  1
 A4I  Var_49    H13  C07  C08  N09   161.74  30.0  1
 A4I  Var_50    H14  C07  C08  N09   -82.40  30.0  1
 A4I  Var_51    H22  C25  C26  C27    -2.22  30.0  1
 A4I  Var_52    H23  C27  C28  C29     1.97  30.0  1
 A4I  Var_53    H34  C44  C42  C41   -32.62  30.0  1
 A4I  Var_54    H35  C44  C42  C41    79.77  30.0  1
 A4I  Var_55    H45  C54  C55  C48   178.70  30.0  1
 A4I  Var_56    H46  C54  C55  C48   -63.64  30.0  1
 A4I  Var_57    H47  C55  C54  C52   -63.91  30.0  1
 A4I  Var_58    H48  C55  C54  C52   179.59  30.0  1
 A4I  Var_59    O13  C12  C10  O11   -92.95  30.0  1
 A4I  Var_60    H22  C25  C24  C57   178.87   0.0  0
 A4I  Var_61    H32  C40  C39  C60  -178.69   0.0  0
 A4I  Var_62    H52  C57  C24  C22    31.72  30.0  3
 A4I  Var_63    H53  C57  C24  C22   152.20  30.0  3
 A4I  Var_64    H54  C57  C24  C22   -87.30  30.0  3
 A4I  Var_65    H52  C57  C24  C25  -150.24  30.0  3
 A4I  Var_66    H53  C57  C24  C25   -29.76  30.0  3
 A4I  Var_67    H54  C57  C24  C25    90.75  30.0  3
 A4I  Var_68    H61  C60  C39  C37    56.75  30.0  3
 A4I  Var_69    H62  C60  C39  C37   177.55  30.0  3
 A4I  Var_70    H63  C60  C39  C37   -61.76  30.0  3
 A4I  Var_71    H61  C60  C39  C40  -126.44  30.0  3
 A4I  Var_72    H62  C60  C39  C40    -5.64  30.0  3
 A4I  Var_73    H63  C60  C39  C40   115.05  30.0  3
 A4I  Var_74    H34  C44  C42  O43   145.33  30.0  1
 A4I  Var_75    H35  C44  C42  O43  -102.27  30.0  1
 A4I  Var_76    H23  C27  C26  H6   -179.83   0.0  0
 A4I  Var_77    H24  C29  C28  H7   -179.38   0.0  0
 A4I  Var_78    O67  C66  O53  C52     4.45  30.0  3
 A4I  Var_79    C68  C66  O53  C52  -173.98  30.0  3
 A4I  Var_80    H70  C63  O23  C22  -172.90  30.0  3
 A4I  Var_81    H71  C63  O23  C22   -53.84  30.0  3
 A4I  Var_82    H72  C63  O23  C22    67.69  30.0  3
 A4I  Var_83    H73  C64  O36  C35   176.05  30.0  3
 A4I  Var_84    H74  C64  O36  C35   -64.70  30.0  3
 A4I  Var_85    H75  C64  O36  C35    57.14  30.0  3
 A4I  Var_86    H76  C65  O51  C50  -171.78  30.0  3
 A4I  Var_87    H77  C65  O51  C50   -52.96  30.0  3
 A4I  Var_88    H78  C65  O51  C50    69.13  30.0  3
 A4I  Var_89    C71  C68  C66  O53    65.49  30.0  3
 A4I  Var_90    C69  C68  C66  O53  -173.42  30.0  3
 A4I  Var_91    C70  C68  C66  O53   -53.16  30.0  3
 A4I  Var_92    O72  C69  C68  C66   -64.50  30.0  3
 A4I  Var_93    O73  C70  C68  C66   -53.00  30.0  3
 A4I  Var_94    C71  C68  C66  O67  -112.92  30.0  3
 A4I  Var_95    C69  C68  C66  O67     8.17  30.0  3
 A4I  Var_96    C70  C68  C66  O67   128.43  30.0  3
 A4I  Var_97    O73  C70  C68  C69    67.51  30.0  3
 A4I  Var_98    O72  C69  C68  C70   175.25  30.0  3
 A4I  Var_99    O72  C69  C68  C71    56.01  30.0  3
 A4I  Var_100   O73  C70  C68  C71  -172.16  30.0  3
 A4I  Var_101   H83  C71  C68  C66   179.68  30.0  3
 A4I  Var_102   H84  C71  C68  C66   -60.92  30.0  3
 A4I  Var_103   H85  C71  C68  C66    60.50  30.0  3
 A4I  Var_104   H79  C69  C68  C66   177.43  30.0  3
 A4I  Var_105   H80  C69  C68  C66    61.52  30.0  3
 A4I  Var_106   H81  C70  C68  C66    69.38  30.0  3
 A4I  Var_107   H82  C70  C68  C66  -174.69  30.0  3
 A4I  Var_108   H83  C71  C68  C69    58.81  30.0  3
 A4I  Var_109   H84  C71  C68  C69   178.22  30.0  3
 A4I  Var_110   H85  C71  C68  C69   -60.37  30.0  3
 A4I  Var_111   H81  C70  C68  C69  -170.12  30.0  3
 A4I  Var_112   H82  C70  C68  C69   -54.18  30.0  3
 A4I  Var_113   H83  C71  C68  C70   -61.05  30.0  3
 A4I  Var_114   H84  C71  C68  C70    58.35  30.0  3
 A4I  Var_115   H85  C71  C68  C70   179.77  30.0  3
 A4I  Var_116   H79  C69  C68  C70    57.18  30.0  3
 A4I  Var_117   H80  C69  C68  C70   -58.72  30.0  3
 A4I  Var_118   H79  C69  C68  C71   -62.05  30.0  3
 A4I  Var_119   H80  C69  C68  C71  -177.96  30.0  3
 A4I  Var_120   H81  C70  C68  C71   -49.79  30.0  3
 A4I  Var_121   H82  C70  C68  C71    66.15  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
 A4I  chir_01  C17  C14  C18  C56  negativ
 A4I  chir_02  C20  O15  C21  C19  positiv
 A4I  chir_03  C22  O23  C24  C21  positiv
 A4I  chir_04  C04  N09  C05  C01  negativ
 A4I  chir_05  C14  O15  C12  C17  negativ
 A4I  chir_06  C30  C58  C29  C31  positiv
 A4I  chir_07  C32  C33  C31  C59  negativ
 A4I  chir_08  C35  O36  C37  C33  positiv
 A4I  chir_09  C37  O38  C35  C39  negativ
 A4I  chir_10  C41  C42  C40  C61  negativ
 A4I  chir_11  C45  O02  C44  C46  negativ
 A4I  chir_12  C46  C45  C62  C47  positiv
 A4I  chir_13  C48  C47  C49  C55  negativ
 A4I  chir_14  C50  O51  C52  C49  negativ
 A4I  chir_15  C52  O53  C54  C50  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
 A4I  plan-1   C10  0.020
 A4I  plan-1   C04  0.020
 A4I  plan-1   C08  0.020
 A4I  plan-1   N09  0.020
 A4I  plan-1   O11  0.020
 A4I  plan-1   C12  0.020
 A4I  plan-2   C37  0.020
 A4I  plan-2   C39  0.020
 A4I  plan-2   C40  0.020
 A4I  plan-2   C41  0.020
 A4I  plan-2   C60  0.020
 A4I  plan-2   H32  0.020
 A4I  plan-3   C01  0.020
 A4I  plan-3   O02  0.020
 A4I  plan-3   O03  0.020
 A4I  plan-3   C04  0.020
 A4I  plan-4   O53  0.020
 A4I  plan-4   C66  0.020
 A4I  plan-4   O67  0.020
 A4I  plan-4   C68  0.020
 A4I  plan-5   C10  0.020
 A4I  plan-5   C12  0.020
 A4I  plan-5   O13  0.020
 A4I  plan-5   C14  0.020
 A4I  plan-6   C32  0.020
 A4I  plan-6   C33  0.020
 A4I  plan-6   O34  0.020
 A4I  plan-6   C35  0.020
 A4I  plan-7   C41  0.020
 A4I  plan-7   C42  0.020
 A4I  plan-7   O43  0.020
 A4I  plan-7   C44  0.020
 A4I  plan-8   C28  0.020
 A4I  plan-8   C27  0.020
 A4I  plan-8   C29  0.020
 A4I  plan-8   C30  0.020
 A4I  plan-8   H7   0.020
 A4I  plan-8   H24  0.020
 A4I  plan-9   C26  0.020
 A4I  plan-9   C28  0.020
 A4I  plan-9   C25  0.020
 A4I  plan-9   C27  0.020
 A4I  plan-9   H6   0.020
 A4I  plan-9   H23  0.020
 A4I  plan-10  C22  0.020
 A4I  plan-10  C24  0.020
 A4I  plan-10  C26  0.020
 A4I  plan-10  C25  0.020
 A4I  plan-10  C57  0.020
 A4I  plan-10  H22  0.020

