# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 02:06:48 2020
#   Inital geometry file: a 289 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc1cc(c2)[P](O)(O)=O)c7O)[P](O)(O)=O)c6O)[P](O)(O)=O)c5O)[P](O)(O)=O)c4O)[P](O)(O)=O)c3O)[P](O)(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
 7AZ  7AZ  'None                     '  ligand  102  72  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7AZ
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
 7AZ  C39  C  CH2    0  -0.609  -1.2909   3.9641   2.7016
 7AZ  C40  C  CR6    0   0.043  -0.0908   3.5895   1.8546
 7AZ  C26  C  CR6    0  -0.170   3.3788  -2.7816  -0.7011
 7AZ  C27  C  CR6    0   0.117   4.4871  -1.7731   1.2225
 7AZ  C28  C  CH2    0  -0.664   5.6759  -1.0245   1.7849
 7AZ  C29  C  CR6    0   0.093   5.6784   0.4531   1.4661
 7AZ  C30  C  CR16   0  -0.388   5.7381   3.1505   0.8148
 7AZ  C31  C  CR6    0   0.257   4.7376   1.3284   2.0160
 7AZ  C32  C  CR16   0  -0.417   6.6432   0.9733   0.6052
 7AZ  C33  C  CR6    0  -0.201   6.7142   2.3204   0.2669
 7AZ  C34  C  CR6    0   0.042   4.7547   2.6854   1.6783
 7AZ  C35  C  CH2    0  -0.534   3.7108   3.6080   2.2428
 7AZ  C1   C  CR6    0  -0.196  -4.4655   4.6661   0.7212
 7AZ  C2   C  CR6    0   0.240  -3.3135   2.5421   2.1829
 7AZ  C3   C  CR16   0  -0.407  -5.1248   3.4512   0.8965
 7AZ  C4   C  CR16   0  -0.368  -3.2186   4.7828   1.3233
 7AZ  C5   C  CR6    0   0.035  -2.6299   3.7525   2.0518
 7AZ  C6   C  CR6    0   0.088  -4.5865   2.3904   1.6168
 7AZ  C7   C  CH2    0  -0.686  -5.4186   1.1521   1.8528
 7AZ  C8   C  CR6    0   0.178  -5.0376  -0.0924   1.0812
 7AZ  C9   C  CR16   0  -0.398  -4.6410  -2.4822  -0.2869
 7AZ  C10  C  CR16   0  -0.403  -5.4069  -0.2283  -0.2552
 7AZ  C11  C  CR6    0   0.153  -4.4170  -1.1751   1.6940
 7AZ  C12  C  CR6    0   0.158  -4.2465  -2.3976   1.0426
 7AZ  C13  C  CR6    0  -0.173  -5.2056  -1.4043  -0.9705
 7AZ  C14  C  CH2    0  -0.675  -3.7811  -3.6331   1.7841
 7AZ  C15  C  CR6    0   0.092  -2.3733  -4.1231   1.5340
 7AZ  C16  C  CR16   0  -0.360   0.1512  -5.2393   1.2816
 7AZ  C17  C  CR16   0  -0.413  -2.1839  -5.3621   0.9296
 7AZ  C18  C  CR6    0   0.219  -1.2503  -3.4237   1.9952
 7AZ  C19  C  CR6    0   0.043   0.0259  -3.9856   1.8751
 7AZ  C20  C  CR6    0  -0.193  -0.9314  -5.9508   0.7780
 7AZ  C21  C  CH2    0  -0.619   1.2355  -3.3078   2.4642
 7AZ  C22  C  CR6    0   0.074   2.3282  -2.8722   1.5046
 7AZ  C23  C  CR16   0  -0.379   4.4365  -2.0844  -0.1315
 7AZ  C24  C  CR6    0   0.220   3.4247  -2.1762   2.0259
 7AZ  C25  C  CR16   0  -0.408   2.3312  -3.1529   0.1424
 7AZ  O72  O  OP    -1  -0.900  -0.5838   1.5028  -2.0690
 7AZ  O52  O  OP    -1  -0.877   1.9722   1.5823  -2.3877
 7AZ  O63  O  O      0  -0.914   0.5596   3.6969  -2.7296
 7AZ  C44  C  CR6    0  -0.201   0.8992   2.8014  -0.2316
 7AZ  C43  C  CR16   0  -0.384  -0.2082   3.1180   0.5532
 7AZ  O62  O  OP    -1  -0.902  -5.1846   5.5757  -1.7042
 7AZ  O61  O  O      0  -0.903  -6.6718   6.1361   0.3049
 7AZ  O50  O  OP    -1  -0.894  -4.3795   7.2743   0.0475
 7AZ  C41  C  CR16   0  -0.356   2.1542   2.9409   0.3535
 7AZ  C45  C  CR6    0   0.041   2.3302   3.4138   1.6510
 7AZ  C42  C  CR6    0   0.239   1.1941   3.7503   2.3882
 7AZ  O48  O  OH1    0  -0.646   1.3891   4.2440   3.6430
 7AZ  O47  O  OH1    0  -0.651   3.7825   0.9423   2.8917
 7AZ  P53  P  P      0   1.119   8.1072   2.9979  -0.7497
 7AZ  O65  O  O      0  -0.909   9.1655   3.3947   0.2885
 7AZ  O64  O  OP    -1  -0.897   8.5446   1.8418  -1.6563
 7AZ  O54  O  OP    -1  -0.898   7.5118   4.1951  -1.4992
 7AZ  O46  O  OH1    0  -0.673   3.5086  -1.8504   3.3551
 7AZ  P55  P  P      0   1.133   3.4528  -3.3403  -2.4668
 7AZ  O69  O  OP    -1  -0.892   1.9959  -3.5350  -2.8961
 7AZ  O68  O  O      0  -0.895   4.1939  -2.2270  -3.2131
 7AZ  O56  O  OP    -1  -0.913   4.2539  -4.6482  -2.3906
 7AZ  P57  P  P      0   1.122  -0.7168  -7.5791  -0.0833
 7AZ  O67  O  OP    -1  -0.896  -0.4790  -7.2125  -1.5507
 7AZ  O66  O  O      0  -0.899   0.4976  -8.2240   0.5950
 7AZ  O58  O  OP    -1  -0.899  -2.0352  -8.3253   0.1561
 7AZ  P59  P  P      0   1.132  -5.7281  -1.5763  -2.7467
 7AZ  O71  O  O      0  -0.895  -4.4146  -1.7156  -3.5189
 7AZ  O70  O  OP    -1  -0.898  -6.5878  -2.8441  -2.7601
 7AZ  O60  O  OP    -1  -0.888  -6.5031  -0.2908  -3.0527
 7AZ  O37  O  OH1    0  -0.714  -3.9143  -1.0218   2.9791
 7AZ  O36  O  OH1    0  -0.652  -2.7057   1.5659   2.8964
 7AZ  H1   H  HCH2   0   0.254  -1.2575   3.4170   3.6503
 7AZ  H2   H  HCH2   0   0.255  -1.2186   5.0257   2.9664
 7AZ  H3   H  HCH2   0   0.261   5.7670  -1.1862   2.8621
 7AZ  H4   H  HCH2   0   0.267   6.5821  -1.4553   1.3547
 7AZ  H5   H  HCR6   0   0.214   5.7353   4.2043   0.5544
 7AZ  H6   H  HCR6   0   0.215   7.3677   0.2884   0.1756
 7AZ  H7   H  HCH2   0   0.239   3.6673   3.4954   3.3278
 7AZ  H8   H  HCH2   0   0.244   4.0301   4.6414   2.0686
 7AZ  H9   H  HOH1   0   0.483  -2.2598  -1.9675   2.8043
 7AZ  H10  H  HCR6   0   0.221  -6.1209   3.3241   0.4834
 7AZ  H11  H  HCR6   0   0.218  -2.6840   5.7236   1.2422
 7AZ  H12  H  HCH2   0   0.261  -5.4654   0.9353   2.9238
 7AZ  H13  H  HCH2   0   0.277  -6.4457   1.3954   1.5741
 7AZ  H14  H  HCR6   0   0.229  -4.5334  -3.4362  -0.7940
 7AZ  H15  H  HCR6   0   0.229  -5.8998   0.6024  -0.7485
 7AZ  H16  H  HCH2   0   0.260  -3.9353  -3.5051   2.8595
 7AZ  H17  H  HCH2   0   0.278  -4.4551  -4.4438   1.5015
 7AZ  H18  H  HCR6   0   0.224   1.1388  -5.6853   1.2276
 7AZ  H19  H  HCR6   0   0.221  -3.0619  -5.9052   0.5944
 7AZ  H20  H  HCH2   0   0.260   0.9040  -2.4453   3.0491
 7AZ  H21  H  HCH2   0   0.263   1.6815  -3.9996   3.1896
 7AZ  H22  H  HCR6   0   0.213   5.2590  -1.7614  -0.7622
 7AZ  H23  H  HCR6   0   0.239   1.4909  -3.6836  -0.2872
 7AZ  H26  H  HCR6   0   0.224  -1.1991   2.9856   0.1353
 7AZ  H29  H  HCR6   0   0.228   3.0286   2.6549  -0.2191
 7AZ  H30  H  HOH1   0   0.479   0.5473   4.4162   4.0762
 7AZ  H31  H  HOH1   0   0.480   3.8458   0.0061   3.1340
 7AZ  H34  H  HOH1   0   0.486   2.6957  -2.0687   3.8233
 7AZ  H41  H  HOH1   0   0.487  -4.5506  -1.2938   3.6533
 7AZ  H42  H  HOH1   0   0.481  -3.2562   0.7743   2.9959
 7AZ  O38  O  OH1    0  -0.657  -1.3457  -2.2155   2.6004
 7AZ  P51  P  P      0   1.114   0.6983   2.3438  -2.0162
 7AZ  P49  P  P      0   1.122  -5.2442   6.0428  -0.2464

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
 7AZ  O68  P55  deloc     1.532  0.020  1.532
 7AZ  O56  P55  deloc     1.536  0.020  1.536
 7AZ  P55  O69  deloc     1.531  0.020  1.531
 7AZ  P55  C26  single    1.853  0.020  1.853
 7AZ  O66  P57  deloc     1.533  0.020  1.533
 7AZ  O67  P57  deloc     1.531  0.020  1.531
 7AZ  P57  O58  deloc     1.534  0.020  1.534
 7AZ  P57  C20  single    1.855  0.020  1.855
 7AZ  C25  C26  aromatic  1.395  0.020  1.395
 7AZ  C25  C22  single    1.391  0.020  1.391
 7AZ  C26  C23  aromatic  1.389  0.020  1.389
 7AZ  C16  C20  aromatic  1.390  0.020  1.390
 7AZ  C16  C19  single    1.393  0.020  1.393
 7AZ  C20  C17  aromatic  1.392  0.020  1.392
 7AZ  C21  C22  single    1.518  0.020  1.518
 7AZ  C21  C19  single    1.507  0.020  1.507
 7AZ  C22  C24  aromatic  1.399  0.020  1.399
 7AZ  C23  C27  single    1.390  0.020  1.390
 7AZ  C19  C18  aromatic  1.400  0.020  1.400
 7AZ  C17  C15  single    1.392  0.020  1.392
 7AZ  C24  C27  aromatic  1.392  0.020  1.392
 7AZ  C24  O46  single    1.371  0.020  1.371
 7AZ  C27  C28  single    1.513  0.020  1.513
 7AZ  C18  C15  aromatic  1.401  0.020  1.401
 7AZ  C18  O38  single    1.355  0.020  1.355
 7AZ  C15  C14  single    1.511  0.020  1.511
 7AZ  O65  P53  deloc     1.535  0.020  1.535
 7AZ  O64  P53  deloc     1.533  0.020  1.533
 7AZ  C28  C29  single    1.512  0.020  1.512
 7AZ  C32  C29  single    1.394  0.020  1.394
 7AZ  C32  C33  aromatic  1.391  0.020  1.391
 7AZ  P53  C33  single    1.853  0.020  1.853
 7AZ  P53  O54  deloc     1.533  0.020  1.533
 7AZ  C14  C12  single    1.514  0.020  1.514
 7AZ  C29  C31  aromatic  1.398  0.020  1.398
 7AZ  C33  C30  aromatic  1.394  0.020  1.394
 7AZ  C31  O47  single    1.352  0.020  1.352
 7AZ  C31  C34  aromatic  1.398  0.020  1.398
 7AZ  C12  C9   single    1.389  0.020  1.389
 7AZ  C12  C11  aromatic  1.396  0.020  1.396
 7AZ  C30  C34  single    1.389  0.020  1.389
 7AZ  O37  C11  single    1.388  0.020  1.388
 7AZ  C34  C35  single    1.503  0.020  1.503
 7AZ  C9   C13  aromatic  1.396  0.020  1.396
 7AZ  C11  C8   aromatic  1.390  0.020  1.390
 7AZ  C35  C45  single    1.515  0.020  1.515
 7AZ  O71  P59  deloc     1.530  0.020  1.530
 7AZ  C13  C10  aromatic  1.391  0.020  1.391
 7AZ  C13  P59  single    1.859  0.020  1.859
 7AZ  C8   C10  single    1.393  0.020  1.393
 7AZ  C8   C7   single    1.513  0.020  1.513
 7AZ  O48  C42  single    1.362  0.020  1.362
 7AZ  P59  O60  deloc     1.532  0.020  1.532
 7AZ  P59  O70  deloc     1.532  0.020  1.532
 7AZ  O36  C2   single    1.353  0.020  1.353
 7AZ  C7   C6   single    1.510  0.020  1.510
 7AZ  C45  C42  aromatic  1.395  0.020  1.395
 7AZ  C45  C41  single    1.392  0.020  1.392
 7AZ  C42  C40  aromatic  1.401  0.020  1.401
 7AZ  C2   C6   aromatic  1.401  0.020  1.401
 7AZ  C2   C5   aromatic  1.396  0.020  1.396
 7AZ  C6   C3   single    1.391  0.020  1.391
 7AZ  C41  C44  aromatic  1.392  0.020  1.392
 7AZ  C40  C39  single    1.516  0.020  1.516
 7AZ  C40  C43  single    1.389  0.020  1.389
 7AZ  C39  C5   single    1.503  0.020  1.503
 7AZ  C5   C4   single    1.392  0.020  1.392
 7AZ  C3   C1   aromatic  1.393  0.020  1.393
 7AZ  C44  C43  aromatic  1.394  0.020  1.394
 7AZ  C44  P51  single    1.853  0.020  1.853
 7AZ  O63  P51  deloc     1.536  0.020  1.536
 7AZ  C4   C1   aromatic  1.390  0.020  1.390
 7AZ  C1   P49  single    1.854  0.020  1.854
 7AZ  P51  O52  deloc     1.530  0.020  1.530
 7AZ  P51  O72  deloc     1.534  0.020  1.534
 7AZ  O61  P49  deloc     1.533  0.020  1.533
 7AZ  P49  O50  deloc     1.533  0.020  1.533
 7AZ  P49  O62  deloc     1.532  0.020  1.532
 7AZ  C39  H1   single    0.970  0.020  1.090
 7AZ  C39  H2   single    0.970  0.020  1.090
 7AZ  C28  H3   single    0.970  0.020  1.090
 7AZ  C28  H4   single    0.970  0.020  1.090
 7AZ  C30  H5   single    0.930  0.020  1.080
 7AZ  C32  H6   single    0.930  0.020  1.080
 7AZ  C35  H7   single    0.970  0.020  1.090
 7AZ  C35  H8   single    0.970  0.020  1.090
 7AZ  O38  H9   single    0.850  0.020  0.980
 7AZ  C3   H10  single    0.930  0.020  1.080
 7AZ  C4   H11  single    0.930  0.020  1.080
 7AZ  C7   H12  single    0.970  0.020  1.090
 7AZ  C7   H13  single    0.970  0.020  1.090
 7AZ  C9   H14  single    0.930  0.020  1.080
 7AZ  C10  H15  single    0.930  0.020  1.080
 7AZ  C14  H16  single    0.970  0.020  1.090
 7AZ  C14  H17  single    0.970  0.020  1.090
 7AZ  C16  H18  single    0.930  0.020  1.080
 7AZ  C17  H19  single    0.930  0.020  1.080
 7AZ  C21  H20  single    0.970  0.020  1.090
 7AZ  C21  H21  single    0.970  0.020  1.090
 7AZ  C23  H22  single    0.930  0.020  1.080
 7AZ  C25  H23  single    0.930  0.020  1.080
 7AZ  C43  H26  single    0.930  0.020  1.080
 7AZ  C41  H29  single    0.930  0.020  1.080
 7AZ  O48  H30  single    0.850  0.020  0.980
 7AZ  O47  H31  single    0.850  0.020  0.980
 7AZ  O46  H34  single    0.850  0.020  0.980
 7AZ  O37  H41  single    0.850  0.020  0.980
 7AZ  O36  H42  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
 7AZ  H2   C39  H1   105.81  3.000
 7AZ  H2   C39  C5   107.42  3.000
 7AZ  H1   C39  C5   109.34  3.000
 7AZ  H2   C39  C40  108.78  3.000
 7AZ  H1   C39  C40  109.65  3.000
 7AZ  C5   C39  C40  115.40  3.000
 7AZ  C42  C40  C43  118.25  3.000
 7AZ  C43  C40  C39  122.71  3.000
 7AZ  C42  C40  C39  119.02  3.000
 7AZ  P55  C26  C25  121.71  3.000
 7AZ  C25  C26  C23  117.22  3.000
 7AZ  P55  C26  C23  120.77  3.000
 7AZ  C24  C27  C23  118.01  3.000
 7AZ  C24  C27  C28  121.90  3.000
 7AZ  C23  C27  C28  120.09  3.000
 7AZ  H4   C28  H3   105.11  3.000
 7AZ  H4   C28  C29  107.53  3.000
 7AZ  H3   C28  C29  110.63  3.000
 7AZ  H4   C28  C27  108.09  3.000
 7AZ  H3   C28  C27  111.02  3.000
 7AZ  C29  C28  C27  113.98  3.000
 7AZ  C32  C29  C31  118.37  3.000
 7AZ  C31  C29  C28  121.88  3.000
 7AZ  C32  C29  C28  119.75  3.000
 7AZ  H5   C30  C34  118.19  3.000
 7AZ  H5   C30  C33  119.06  3.000
 7AZ  C34  C30  C33  122.75  3.000
 7AZ  O47  C31  C34  116.24  3.000
 7AZ  C34  C31  C29  120.30  3.000
 7AZ  O47  C31  C29  123.46  3.000
 7AZ  H6   C32  C33  118.73  3.000
 7AZ  H6   C32  C29  118.10  3.000
 7AZ  C33  C32  C29  123.17  3.000
 7AZ  P53  C33  C32  121.74  3.000
 7AZ  P53  C33  C30  121.64  3.000
 7AZ  C32  C33  C30  116.46  3.000
 7AZ  C35  C34  C31  119.76  3.000
 7AZ  C35  C34  C30  121.31  3.000
 7AZ  C31  C34  C30  118.93  3.000
 7AZ  H8   C35  H7   105.49  3.000
 7AZ  H8   C35  C45  108.93  3.000
 7AZ  H7   C35  C45  109.80  3.000
 7AZ  H8   C35  C34  108.47  3.000
 7AZ  H7   C35  C34  109.73  3.000
 7AZ  C45  C35  C34  114.05  3.000
 7AZ  P49  C1   C4   122.73  3.000
 7AZ  P49  C1   C3   120.96  3.000
 7AZ  C4   C1   C3   116.31  3.000
 7AZ  O36  C2   C6   122.88  3.000
 7AZ  C6   C2   C5   120.04  3.000
 7AZ  O36  C2   C5   117.06  3.000
 7AZ  H10  C3   C6   117.57  3.000
 7AZ  H10  C3   C1   119.23  3.000
 7AZ  C6   C3   C1   123.17  3.000
 7AZ  H11  C4   C5   118.19  3.000
 7AZ  H11  C4   C1   118.85  3.000
 7AZ  C5   C4   C1   122.95  3.000
 7AZ  C4   C5   C2   118.92  3.000
 7AZ  C4   C5   C39  119.90  3.000
 7AZ  C2   C5   C39  121.16  3.000
 7AZ  C7   C6   C3   119.55  3.000
 7AZ  C3   C6   C2   118.57  3.000
 7AZ  C7   C6   C2   121.73  3.000
 7AZ  H13  C7   H12  104.71  3.000
 7AZ  H13  C7   C8   106.86  3.000
 7AZ  H12  C7   C8   110.31  3.000
 7AZ  H13  C7   C6   107.19  3.000
 7AZ  H12  C7   C6   109.82  3.000
 7AZ  C8   C7   C6   117.13  3.000
 7AZ  C11  C8   C10  117.72  3.000
 7AZ  C10  C8   C7   120.18  3.000
 7AZ  C11  C8   C7   121.88  3.000
 7AZ  H14  C9   C13  119.34  3.000
 7AZ  H14  C9   C12  118.18  3.000
 7AZ  C13  C9   C12  122.45  3.000
 7AZ  H15  C10  C13  118.65  3.000
 7AZ  H15  C10  C8   118.82  3.000
 7AZ  C13  C10  C8   122.50  3.000
 7AZ  O37  C11  C12  118.98  3.000
 7AZ  O37  C11  C8   118.92  3.000
 7AZ  C12  C11  C8   122.07  3.000
 7AZ  C14  C12  C11  121.58  3.000
 7AZ  C11  C12  C9   117.72  3.000
 7AZ  C14  C12  C9   120.41  3.000
 7AZ  P59  C13  C10  121.92  3.000
 7AZ  P59  C13  C9   120.67  3.000
 7AZ  C10  C13  C9   117.36  3.000
 7AZ  H17  C14  H16  104.74  3.000
 7AZ  H17  C14  C15  106.95  3.000
 7AZ  H16  C14  C15  109.38  3.000
 7AZ  H17  C14  C12  106.83  3.000
 7AZ  H16  C14  C12  110.04  3.000
 7AZ  C15  C14  C12  118.02  3.000
 7AZ  C18  C15  C17  118.57  3.000
 7AZ  C18  C15  C14  122.03  3.000
 7AZ  C17  C15  C14  119.17  3.000
 7AZ  H18  C16  C20  118.72  3.000
 7AZ  H18  C16  C19  118.24  3.000
 7AZ  C20  C16  C19  123.03  3.000
 7AZ  H19  C17  C20  118.85  3.000
 7AZ  H19  C17  C15  118.00  3.000
 7AZ  C20  C17  C15  123.11  3.000
 7AZ  C19  C18  C15  120.15  3.000
 7AZ  C15  C18  O38  122.40  3.000
 7AZ  C19  C18  O38  117.43  3.000
 7AZ  C21  C19  C18  121.19  3.000
 7AZ  C18  C19  C16  118.69  3.000
 7AZ  C21  C19  C16  119.96  3.000
 7AZ  P57  C20  C17  121.73  3.000
 7AZ  C17  C20  C16  116.42  3.000
 7AZ  P57  C20  C16  121.84  3.000
 7AZ  H21  C21  H20  105.48  3.000
 7AZ  H21  C21  C22  107.84  3.000
 7AZ  H20  C21  C22  109.26  3.000
 7AZ  H21  C21  C19  107.53  3.000
 7AZ  H20  C21  C19  108.70  3.000
 7AZ  C22  C21  C19  117.37  3.000
 7AZ  C25  C22  C24  117.62  3.000
 7AZ  C24  C22  C21  118.11  3.000
 7AZ  C25  C22  C21  124.25  3.000
 7AZ  H22  C23  C27  118.14  3.000
 7AZ  H22  C23  C26  119.21  3.000
 7AZ  C27  C23  C26  122.65  3.000
 7AZ  O46  C24  C22  121.82  3.000
 7AZ  O46  C24  C27  116.37  3.000
 7AZ  C22  C24  C27  121.81  3.000
 7AZ  H23  C25  C22  119.07  3.000
 7AZ  H23  C25  C26  118.24  3.000
 7AZ  C22  C25  C26  122.69  3.000
 7AZ  C41  C44  C43  117.19  3.000
 7AZ  C43  C44  P51  120.81  3.000
 7AZ  C41  C44  P51  121.83  3.000
 7AZ  H26  C43  C44  118.80  3.000
 7AZ  H26  C43  C40  118.69  3.000
 7AZ  C44  C43  C40  122.51  3.000
 7AZ  H29  C41  C45  118.70  3.000
 7AZ  H29  C41  C44  118.62  3.000
 7AZ  C45  C41  C44  122.68  3.000
 7AZ  C42  C45  C41  118.12  3.000
 7AZ  C41  C45  C35  121.53  3.000
 7AZ  C42  C45  C35  120.32  3.000
 7AZ  O48  C42  C45  117.22  3.000
 7AZ  C45  C42  C40  121.20  3.000
 7AZ  O48  C42  C40  121.58  3.000
 7AZ  H30  O48  C42  110.75  3.000
 7AZ  H31  O47  C31  113.05  3.000
 7AZ  O54  P53  O64  114.25  3.000
 7AZ  O54  P53  O65  113.37  3.000
 7AZ  O64  P53  O65  113.48  3.000
 7AZ  O54  P53  C33  105.17  3.000
 7AZ  O64  P53  C33  105.26  3.000
 7AZ  O65  P53  C33  103.99  3.000
 7AZ  H34  O46  C24  111.46  3.000
 7AZ  O56  P55  O68  113.01  3.000
 7AZ  O56  P55  O69  113.70  3.000
 7AZ  O68  P55  O69  114.60  3.000
 7AZ  O69  P55  C26  105.51  3.000
 7AZ  O56  P55  C26  103.31  3.000
 7AZ  O68  P55  C26  105.33  3.000
 7AZ  O58  P57  O66  114.03  3.000
 7AZ  O58  P57  O67  113.55  3.000
 7AZ  O66  P57  O67  113.69  3.000
 7AZ  O58  P57  C20  104.79  3.000
 7AZ  O67  P57  C20  104.64  3.000
 7AZ  O66  P57  C20  104.80  3.000
 7AZ  O60  P59  O70  114.13  3.000
 7AZ  O70  P59  O71  113.70  3.000
 7AZ  O60  P59  O71  114.20  3.000
 7AZ  O70  P59  C13  104.04  3.000
 7AZ  O60  P59  C13  104.80  3.000
 7AZ  O71  P59  C13  104.44  3.000
 7AZ  H41  O37  C11  112.11  3.000
 7AZ  H42  O36  C2   112.84  3.000
 7AZ  H9   O38  C18  112.88  3.000
 7AZ  C44  P51  O63  103.86  3.000
 7AZ  O63  P51  O52  113.63  3.000
 7AZ  C44  P51  O52  105.45  3.000
 7AZ  O52  P51  O72  114.50  3.000
 7AZ  O63  P51  O72  113.05  3.000
 7AZ  C44  P51  O72  105.02  3.000
 7AZ  O50  P49  O61  114.04  3.000
 7AZ  O50  P49  O62  113.92  3.000
 7AZ  O61  P49  O62  113.38  3.000
 7AZ  O62  P49  C1   104.71  3.000
 7AZ  O50  P49  C1   105.04  3.000
 7AZ  O61  P49  C1   104.39  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
 7AZ  CONST_01  C41  C45  C42  C40     0.00   0.0  0
 7AZ  CONST_02  C41  C44  C43  C40     0.00   0.0  0
 7AZ  CONST_03  C24  C22  C25  C26     0.00   0.0  0
 7AZ  CONST_04  C24  C27  C23  C26     0.00   0.0  0
 7AZ  CONST_05  C25  C26  C23  C27     0.00   0.0  0
 7AZ  CONST_06  C25  C22  C24  C27     0.00   0.0  0
 7AZ  CONST_07  C30  C33  C32  C29     0.00   0.0  0
 7AZ  CONST_08  C30  C34  C31  C29     0.00   0.0  0
 7AZ  CONST_09  C33  C32  C29  C31     0.00   0.0  0
 7AZ  CONST_10  C33  C30  C34  C31     0.00   0.0  0
 7AZ  CONST_11  C34  C31  C29  C32     0.00   0.0  0
 7AZ  CONST_12  C34  C30  C33  C32     0.00   0.0  0
 7AZ  CONST_13  C2   C6   C3   C1      0.00   0.0  0
 7AZ  CONST_14  C2   C5   C4   C1      0.00   0.0  0
 7AZ  CONST_15  C5   C2   C6   C3      0.00   0.0  0
 7AZ  CONST_16  C5   C4   C1   C3      0.00   0.0  0
 7AZ  CONST_17  C6   C2   C5   C4      0.00   0.0  0
 7AZ  CONST_18  C6   C3   C1   C4      0.00   0.0  0
 7AZ  CONST_19  C9   C12  C11  C8      0.00   0.0  0
 7AZ  CONST_20  C9   C13  C10  C8      0.00   0.0  0
 7AZ  CONST_21  C12  C9   C13  C10     0.00   0.0  0
 7AZ  CONST_22  C12  C11  C8   C10     0.00   0.0  0
 7AZ  CONST_23  C13  C9   C12  C11     0.00   0.0  0
 7AZ  CONST_24  C13  C10  C8   C11     0.00   0.0  0
 7AZ  CONST_25  C16  C20  C17  C15     0.00   0.0  0
 7AZ  CONST_26  C16  C19  C18  C15     0.00   0.0  0
 7AZ  CONST_27  C19  C16  C20  C17     0.00   0.0  0
 7AZ  CONST_28  C19  C18  C15  C17     0.00   0.0  0
 7AZ  CONST_29  C20  C16  C19  C18     0.00   0.0  0
 7AZ  CONST_30  C20  C17  C15  C18     0.00   0.0  0
 7AZ  CONST_31  C23  C26  C25  C22     0.00   0.0  0
 7AZ  CONST_32  C23  C27  C24  C22     0.00   0.0  0
 7AZ  CONST_33  C42  C45  C41  C44     0.00   0.0  0
 7AZ  CONST_34  C42  C40  C43  C44     0.00   0.0  0
 7AZ  CONST_35  C45  C42  C40  C43     0.00   0.0  0
 7AZ  CONST_36  C45  C41  C44  C43     0.00   0.0  0
 7AZ  CONST_37  O48  C42  C40  C39     0.00   0.0  0
 7AZ  CONST_38  O36  C2   C5   C39     0.00   0.0  0
 7AZ  CONST_39  P51  C44  C43  C40   180.00   0.0  0
 7AZ  CONST_40  P55  C26  C23  C27   180.00   0.0  0
 7AZ  CONST_41  O46  C24  C27  C28     0.00   0.0  0
 7AZ  CONST_42  O47  C31  C29  C28     0.00   0.0  0
 7AZ  CONST_43  P53  C33  C32  C29   180.00   0.0  0
 7AZ  CONST_44  O47  C31  C34  C30   180.00   0.0  0
 7AZ  CONST_45  O47  C31  C29  C32   180.00   0.0  0
 7AZ  CONST_46  P53  C33  C30  C34   180.00   0.0  0
 7AZ  CONST_47  O47  C31  C34  C35     0.00   0.0  0
 7AZ  CONST_48  O48  C42  C45  C35     0.00   0.0  0
 7AZ  CONST_49  C16  C19  C18  O38   180.00   0.0  0
 7AZ  CONST_50  C21  C19  C18  O38     0.00   0.0  0
 7AZ  CONST_51  C17  C15  C18  O38   180.00   0.0  0
 7AZ  CONST_52  C14  C15  C18  O38     0.00   0.0  0
 7AZ  CONST_53  O36  C2   C6   C3    180.00   0.0  0
 7AZ  CONST_54  O36  C2   C5   C4    180.00   0.0  0
 7AZ  CONST_55  P49  C1   C4   C5    180.00   0.0  0
 7AZ  CONST_56  P49  C1   C3   C6    180.00   0.0  0
 7AZ  CONST_57  O37  C11  C8   C7      0.00   0.0  0
 7AZ  CONST_58  O36  C2   C6   C7      0.00   0.0  0
 7AZ  CONST_59  P59  C13  C10  C8    180.00   0.0  0
 7AZ  CONST_60  O37  C11  C12  C9    180.00   0.0  0
 7AZ  CONST_61  O37  C11  C8   C10   180.00   0.0  0
 7AZ  CONST_62  P59  C13  C9   C12   180.00   0.0  0
 7AZ  CONST_63  O37  C11  C12  C14     0.00   0.0  0
 7AZ  CONST_64  P57  C20  C17  C15   180.00   0.0  0
 7AZ  CONST_65  P57  C20  C16  C19   180.00   0.0  0
 7AZ  CONST_66  O46  C24  C22  C21     0.00   0.0  0
 7AZ  CONST_67  P55  C26  C25  C22   180.00   0.0  0
 7AZ  CONST_68  O46  C24  C27  C23   180.00   0.0  0
 7AZ  CONST_69  O46  C24  C22  C25   180.00   0.0  0
 7AZ  CONST_70  C45  C41  C44  P51   180.00   0.0  0
 7AZ  CONST_71  O48  C42  C40  C43   180.00   0.0  0
 7AZ  CONST_72  O48  C42  C45  C41   180.00   0.0  0
 7AZ  CONST_73  H26  C43  C40  C39     0.00   0.0  0
 7AZ  CONST_74  H11  C4   C5   C39     0.00   0.0  0
 7AZ  CONST_75  H22  C23  C27  C28     0.00   0.0  0
 7AZ  CONST_76  H6   C32  C29  C28     0.00   0.0  0
 7AZ  CONST_77  H5   C30  C34  C31   180.00   0.0  0
 7AZ  CONST_78  H29  C41  C45  C35     0.00   0.0  0
 7AZ  CONST_79  H10  C3   C6   C2    180.00   0.0  0
 7AZ  CONST_80  H15  C10  C8   C7      0.00   0.0  0
 7AZ  CONST_81  H14  C9   C13  C10   180.00   0.0  0
 7AZ  CONST_82  H19  C17  C15  C14     0.00   0.0  0
 7AZ  CONST_83  H18  C16  C20  C17   180.00   0.0  0
 7AZ  CONST_84  H23  C25  C22  C21     0.00   0.0  0
 7AZ  Var_01    C2   C5   C39  C40    90.29  30.0  1
 7AZ  Var_02    C32  C29  C28  C27  -112.01  30.0  1
 7AZ  Var_03    C23  C27  C28  C29    76.08  30.0  1
 7AZ  Var_04    C45  C35  C34  C30   107.43  30.0  1
 7AZ  Var_05    C42  C45  C35  C34   153.59  30.0  1
 7AZ  Var_06    C8   C7   C6   C2    -76.75  30.0  1
 7AZ  Var_07    C42  C40  C39  C5   -179.71  30.0  1
 7AZ  Var_08    C11  C8   C7   C6    106.97  30.0  1
 7AZ  Var_09    C15  C14  C12  C9     78.53  30.0  1
 7AZ  Var_10    C17  C15  C14  C12  -115.07  30.0  1
 7AZ  Var_11    C22  C21  C19  C16    66.60  30.0  1
 7AZ  Var_12    C25  C22  C21  C19    -5.36  30.0  1
 7AZ  Var_13    O65  P53  C33  C30    85.56  30.0  2
 7AZ  Var_14    O61  P49  C1   C3     47.55  30.0  2
 7AZ  Var_15    O71  P59  C13  C9    -69.07  30.0  2
 7AZ  Var_16    O66  P57  C20  C16    31.97  30.0  3
 7AZ  Var_17    O68  P55  C26  C23   -36.19  30.0  3
 7AZ  Var_18    C41  C44  P51  O72   146.76  30.0  2

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
 7AZ  plan-1  C28  0.020
 7AZ  plan-1  C29  0.020
 7AZ  plan-1  C30  0.020
 7AZ  plan-1  C31  0.020
 7AZ  plan-1  C32  0.020
 7AZ  plan-1  C33  0.020
 7AZ  plan-1  C34  0.020
 7AZ  plan-1  C35  0.020
 7AZ  plan-1  O47  0.020
 7AZ  plan-1  P53  0.020
 7AZ  plan-1  H5   0.020
 7AZ  plan-1  H6   0.020
 7AZ  plan-2  C39  0.020
 7AZ  plan-2  C1   0.020
 7AZ  plan-2  C2   0.020
 7AZ  plan-2  C3   0.020
 7AZ  plan-2  C4   0.020
 7AZ  plan-2  C5   0.020
 7AZ  plan-2  C6   0.020
 7AZ  plan-2  C7   0.020
 7AZ  plan-2  O36  0.020
 7AZ  plan-2  H10  0.020
 7AZ  plan-2  H11  0.020
 7AZ  plan-2  P49  0.020
 7AZ  plan-3  C7   0.020
 7AZ  plan-3  C8   0.020
 7AZ  plan-3  C9   0.020
 7AZ  plan-3  C10  0.020
 7AZ  plan-3  C11  0.020
 7AZ  plan-3  C12  0.020
 7AZ  plan-3  C13  0.020
 7AZ  plan-3  C14  0.020
 7AZ  plan-3  P59  0.020
 7AZ  plan-3  O37  0.020
 7AZ  plan-3  H14  0.020
 7AZ  plan-3  H15  0.020
 7AZ  plan-4  C14  0.020
 7AZ  plan-4  C15  0.020
 7AZ  plan-4  C16  0.020
 7AZ  plan-4  C17  0.020
 7AZ  plan-4  C18  0.020
 7AZ  plan-4  C19  0.020
 7AZ  plan-4  C20  0.020
 7AZ  plan-4  C21  0.020
 7AZ  plan-4  P57  0.020
 7AZ  plan-4  H18  0.020
 7AZ  plan-4  H19  0.020
 7AZ  plan-4  O38  0.020
 7AZ  plan-5  C26  0.020
 7AZ  plan-5  C27  0.020
 7AZ  plan-5  C28  0.020
 7AZ  plan-5  C21  0.020
 7AZ  plan-5  C22  0.020
 7AZ  plan-5  C23  0.020
 7AZ  plan-5  C24  0.020
 7AZ  plan-5  C25  0.020
 7AZ  plan-5  O46  0.020
 7AZ  plan-5  P55  0.020
 7AZ  plan-5  H22  0.020
 7AZ  plan-5  H23  0.020
 7AZ  plan-6  C39  0.020
 7AZ  plan-6  C40  0.020
 7AZ  plan-6  C35  0.020
 7AZ  plan-6  C44  0.020
 7AZ  plan-6  C43  0.020
 7AZ  plan-6  C41  0.020
 7AZ  plan-6  C45  0.020
 7AZ  plan-6  C42  0.020
 7AZ  plan-6  O48  0.020
 7AZ  plan-6  H26  0.020
 7AZ  plan-6  H29  0.020
 7AZ  plan-6  P51  0.020

