# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Sep 26 15:42:53 2022
#   Inital geometry file: a 219 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c2Cc3cc(C[P](O)(O)=O)cc(Cc4cc(C[P](O)(O)=O)cc(Cc5cc(C[P](O)(O)=O)cc(Cc1cc(C[P](O)(O)=O)c2)c5O)c4O)c3O
#
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
 8TE  8TE  "p-Methylphosphonatocalix[4]arene"  ligand  88  52  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8TE
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
 8TE  C1   C  CR6   0   0.176   9.9806  18.5721  22.8442
 8TE  C11  C  CR16  0  -0.373   7.4093  20.3974  17.9013
 8TE  C12  C  CR6   0   0.064   7.3585  20.7718  19.2350
 8TE  C13  C  CR6   0   0.274   8.4455  20.4660  20.0627
 8TE  C15  C  CR16  0  -0.341   4.7865  19.3673  20.1168
 8TE  C16  C  CR6   0   0.065   5.3699  20.4864  20.6971
 8TE  C17  C  CR6   0   0.233   5.2727  20.6537  22.0817
 8TE  C18  C  CR6   0   0.079   4.6495  19.6796  22.8712
 8TE  C22  C  CH2   0  -0.810   5.2724  15.6706  27.2022
 8TE  C33  C  CH2   0  -0.620   4.5851  19.7816  24.3806
 8TE  C34  C  CH2   0  -0.818   9.4282  14.5248  21.5855
 8TE  O31  O  OH1   0  -0.655   5.7708  21.7874  22.6349
 8TE  C42  C  CR6   0   0.091   5.5145  18.8017  25.0553
 8TE  C43  C  CR6   0   0.299   6.9016  18.9296  24.9373
 8TE  C44  C  CR6   0   0.071   7.7585  17.9534  25.4540
 8TE  C45  C  CR16  0  -0.370   7.2031  16.8968  26.1649
 8TE  C46  C  CR6   0   0.111   5.8332  16.7738  26.3506
 8TE  C47  C  CR16  0  -0.388   5.0046  17.7288  25.7737
 8TE  C48  C  CH2   0  -0.571   6.1367  21.4440  19.8103
 8TE  O41  O  OH1   0  -0.743   1.3940  16.2171  18.9503
 8TE  C2   C  CR6   0   0.151   9.5742  17.6223  23.7762
 8TE  C3   C  CR6   0   0.150  10.2176  18.2443  21.5096
 8TE  C4   C  CR16  0  -0.376   9.4158  16.3099  23.3474
 8TE  C5   C  CR16  0  -0.366  10.0298  16.9247  21.1187
 8TE  C6   C  CR6   0   0.150   9.6261  15.9487  22.0236
 8TE  C7   C  CH2   0  -0.659  10.6476  19.2736  20.4865
 8TE  C8   C  CR6   0   0.073   9.5189  19.7108  19.5800
 8TE  C9   C  CR16  0  -0.385   9.5253  19.3512  18.2366
 8TE  C10  C  CR6   0   0.132   8.4959  19.7059  17.3754
 8TE  C19  C  CR16  0  -0.365   4.0871  18.5705  22.2504
 8TE  C20  C  CR6   0   0.129   4.1373  18.4002  20.8732
 8TE  O33  O  OH1   0  -0.709  10.0532  19.8961  23.2322
 8TE  P35  P  P     0   1.364  10.9963  13.6757  21.2980
 8TE  O36  O  OH1   0  -0.740  11.6283  13.6838  22.7712
 8TE  O37  O  O     0  -0.702  11.8278  14.2447  20.2094
 8TE  O38  O  OH1   0  -0.742  10.6251  12.1187  21.1067
 8TE  C67  C  CH2   0  -0.823   8.5671  19.3809  15.9106
 8TE  P68  P  P     0   1.355   9.3375  20.6727  14.9126
 8TE  O70  O  OH1   0  -0.743   8.4127  21.9486  15.2448
 8TE  O71  O  O     0  -0.707   9.4985  20.3891  13.4642
 8TE  O72  O  OH1   0  -0.744  10.7229  20.9253  15.6938
 8TE  P23  P  P     0   1.363   5.4599  16.1126  28.9457
 8TE  O24  O  OH1   0  -0.747   4.5586  17.4328  29.1585
 8TE  O25  O  OH1   0  -0.740   4.5726  14.9877  29.6654
 8TE  O26  O  O     0  -0.704   6.8604  16.2496  29.4164
 8TE  O28  O  OH1   0  -0.659   7.3501  20.0282  24.2918
 8TE  C30  C  CH2   0  -0.659   9.2493  17.9828  25.2091
 8TE  P36  P  P     0   1.358   1.9154  17.6526  19.4622
 8TE  O39  O  OH1   0  -0.744   1.0206  18.0144  20.7517
 8TE  O40  O  O     0  -0.707   1.9330  18.7078  18.4185
 8TE  H1   H  HCR6  0   0.242   6.5743  20.6509  17.2576
 8TE  H2   H  HCR6  0   0.242   4.8674  19.2368  19.0428
 8TE  H3   H  HCH2  0   0.302   4.2165  15.5003  26.9838
 8TE  H4   H  HCH2  0   0.301   5.7996  14.7284  27.0341
 8TE  H5   H  HCH2  0   0.264   4.7814  20.8011  24.7190
 8TE  H6   H  HCH2  0   0.276   3.5659  19.5586  24.7022
 8TE  H7   H  HCH2  0   0.305   8.8500  13.9664  22.3239
 8TE  H8   H  HCH2  0   0.308   8.8721  14.4802  20.6451
 8TE  H9   H  HCH2  0   0.305   3.3424  16.3976  20.9217
 8TE  H10  H  HCH2  0   0.305   4.1299  16.8227  19.4090
 8TE  H11  H  HOH1  0   0.471   6.3218  21.5468  23.3922
 8TE  H12  H  HCR6  0   0.249   7.8667  16.1474  26.5810
 8TE  H13  H  HCR6  0   0.248   3.9290  17.6372  25.8773
 8TE  H14  H  HCH2  0   0.263   6.4100  22.3454  20.3562
 8TE  H15  H  HCH2  0   0.262   5.4945  21.7607  18.9853
 8TE  H16  H  HOH1  0   0.488   0.7032  16.2693  18.2755
 8TE  H17  H  HCR6  0   0.254   9.1000  15.5582  24.0624
 8TE  H18  H  HCR6  0   0.253  10.1954  16.6588  20.0809
 8TE  H19  H  HCH2  0   0.289  11.4275  18.8283  19.8674
 8TE  H20  H  HCH2  0   0.278  11.1182  20.1326  20.9705
 8TE  H21  H  HCR6  0   0.245  10.3667  18.7807  17.8586
 8TE  H22  H  HCR6  0   0.244   3.6010  17.8193  22.8646
 8TE  H23  H  HOH1  0   0.492  10.9307  20.1306  23.5636
 8TE  H24  H  HOH1  0   0.492  12.5550  13.4085  22.8090
 8TE  H25  H  HOH1  0   0.490  10.5596  11.8446  20.1827
 8TE  H26  H  HOH1  0   0.486   9.1681  20.7328  21.8483
 8TE  H27  H  HCH2  0   0.304   7.5735  19.2075  15.4898
 8TE  H28  H  HCH2  0   0.304   9.1441  18.4697  15.7330
 8TE  H29  H  HOH1  0   0.489   8.5250  22.6839  14.6268
 8TE  H30  H  HOH1  0   0.488  11.4223  21.2918  15.1359
 8TE  H31  H  HOH1  0   0.490   5.0507  18.2581  29.0596
 8TE  H32  H  HOH1  0   0.492   4.6713  14.9585  30.6274
 8TE  H33  H  HOH1  0   0.489   8.3154  20.0781  24.2390
 8TE  H34  H  HCH2  0   0.293   9.7172  17.2488  25.8666
 8TE  H35  H  HCH2  0   0.279   9.6881  18.9428  25.4873
 8TE  H36  H  HOH1  0   0.488   0.3030  18.6351  20.5666
 8TE  O51  O  OH1   0  -0.631   8.3768  20.9255  21.3220
 8TE  C35  C  CH2   0  -0.818   3.4971  17.2118  20.2106

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
 8TE  O71  P68  double    1.485  0.020  1.485
 8TE  O70  P68  single    1.610  0.020  1.610
 8TE  P68  O72  single    1.610  0.020  1.610
 8TE  P68  C67  single    1.805  0.020  1.805
 8TE  C67  C10  single    1.502  0.020  1.502
 8TE  C10  C11  aromatic  1.391  0.020  1.391
 8TE  C10  C9   aromatic  1.388  0.020  1.388
 8TE  C11  C12  single    1.386  0.020  1.386
 8TE  C9   C8   single    1.391  0.020  1.391
 8TE  O40  P36  double    1.484  0.020  1.484
 8TE  O41  P36  single    1.611  0.020  1.611
 8TE  C12  C48  single    1.509  0.020  1.509
 8TE  C12  C13  aromatic  1.400  0.020  1.400
 8TE  P36  C35  single    1.804  0.020  1.804
 8TE  P36  O39  single    1.611  0.020  1.611
 8TE  C8   C13  aromatic  1.398  0.020  1.398
 8TE  C8   C7   single    1.512  0.020  1.512
 8TE  C48  C16  single    1.514  0.020  1.514
 8TE  C15  C16  single    1.389  0.020  1.389
 8TE  C15  C20  aromatic  1.389  0.020  1.389
 8TE  C13  O51  single    1.342  0.020  1.342
 8TE  C35  C20  single    1.504  0.020  1.504
 8TE  C7   C3   single    1.514  0.020  1.514
 8TE  C16  C17  aromatic  1.398  0.020  1.398
 8TE  C20  C19  aromatic  1.389  0.020  1.389
 8TE  C5   C3   single    1.389  0.020  1.389
 8TE  C5   C6   aromatic  1.391  0.020  1.391
 8TE  C3   C1   aromatic  1.395  0.020  1.395
 8TE  O37  P35  double    1.483  0.020  1.483
 8TE  C34  C6   single    1.503  0.020  1.503
 8TE  C34  P35  single    1.806  0.020  1.806
 8TE  O38  P35  single    1.612  0.020  1.612
 8TE  C17  O31  single    1.356  0.020  1.356
 8TE  C17  C18  aromatic  1.400  0.020  1.400
 8TE  C6   C4   aromatic  1.388  0.020  1.388
 8TE  C19  C18  single    1.390  0.020  1.390
 8TE  P35  O36  single    1.603  0.020  1.603
 8TE  C1   O33  single    1.382  0.020  1.382
 8TE  C1   C2   aromatic  1.391  0.020  1.391
 8TE  C18  C33  single    1.514  0.020  1.514
 8TE  C4   C2   single    1.390  0.020  1.390
 8TE  C2   C30  single    1.513  0.020  1.513
 8TE  O28  C43  single    1.351  0.020  1.351
 8TE  C33  C42  single    1.510  0.020  1.510
 8TE  C43  C42  aromatic  1.398  0.020  1.398
 8TE  C43  C44  aromatic  1.398  0.020  1.398
 8TE  C42  C47  single    1.388  0.020  1.388
 8TE  C30  C44  single    1.511  0.020  1.511
 8TE  C44  C45  single    1.389  0.020  1.389
 8TE  C47  C46  aromatic  1.390  0.020  1.390
 8TE  C45  C46  aromatic  1.388  0.020  1.388
 8TE  C46  C22  single    1.502  0.020  1.502
 8TE  C22  P23  single    1.808  0.020  1.808
 8TE  P23  O26  double    1.484  0.020  1.484
 8TE  P23  O25  single    1.603  0.020  1.603
 8TE  P23  O24  single    1.613  0.020  1.613
 8TE  C11  H1   single    0.930  0.020  1.080
 8TE  C15  H2   single    0.930  0.020  1.080
 8TE  C22  H3   single    0.970  0.020  1.090
 8TE  C22  H4   single    0.970  0.020  1.090
 8TE  C33  H5   single    0.970  0.020  1.090
 8TE  C33  H6   single    0.970  0.020  1.090
 8TE  C34  H7   single    0.970  0.020  1.090
 8TE  C34  H8   single    0.970  0.020  1.090
 8TE  C35  H9   single    0.970  0.020  1.090
 8TE  C35  H10  single    0.970  0.020  1.090
 8TE  O31  H11  single    0.850  0.020  0.980
 8TE  C45  H12  single    0.930  0.020  1.080
 8TE  C47  H13  single    0.930  0.020  1.080
 8TE  C48  H14  single    0.970  0.020  1.090
 8TE  C48  H15  single    0.970  0.020  1.090
 8TE  O41  H16  single    0.850  0.020  0.980
 8TE  C4   H17  single    0.930  0.020  1.080
 8TE  C5   H18  single    0.930  0.020  1.080
 8TE  C7   H19  single    0.970  0.020  1.090
 8TE  C7   H20  single    0.970  0.020  1.090
 8TE  C9   H21  single    0.930  0.020  1.080
 8TE  C19  H22  single    0.930  0.020  1.080
 8TE  O33  H23  single    0.850  0.020  0.980
 8TE  O36  H24  single    0.850  0.020  0.980
 8TE  O38  H25  single    0.850  0.020  0.980
 8TE  O51  H26  single    0.850  0.020  0.980
 8TE  C67  H27  single    0.970  0.020  1.090
 8TE  C67  H28  single    0.970  0.020  1.090
 8TE  O70  H29  single    0.850  0.020  0.980
 8TE  O72  H30  single    0.850  0.020  0.980
 8TE  O24  H31  single    0.850  0.020  0.980
 8TE  O25  H32  single    0.850  0.020  0.980
 8TE  O28  H33  single    0.850  0.020  0.980
 8TE  C30  H34  single    0.970  0.020  1.090
 8TE  C30  H35  single    0.970  0.020  1.090
 8TE  O39  H36  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
 8TE  O33  C1   C3   119.02  3.000
 8TE  O33  C1   C2   118.78  3.000
 8TE  C3   C1   C2   122.02  3.000
 8TE  H1   C11  C10  119.55  3.000
 8TE  H1   C11  C12  118.67  3.000
 8TE  C10  C11  C12  121.78  3.000
 8TE  C48  C12  C13  120.04  3.000
 8TE  C13  C12  C11  118.78  3.000
 8TE  C48  C12  C11  121.13  3.000
 8TE  O51  C13  C8   123.23  3.000
 8TE  O51  C13  C12  116.12  3.000
 8TE  C8   C13  C12  120.65  3.000
 8TE  H2   C15  C20  119.36  3.000
 8TE  H2   C15  C16  118.63  3.000
 8TE  C20  C15  C16  121.99  3.000
 8TE  C48  C16  C17  122.67  3.000
 8TE  C17  C16  C15  118.75  3.000
 8TE  C48  C16  C15  118.53  3.000
 8TE  O31  C17  C18  121.00  3.000
 8TE  C18  C17  C16  120.41  3.000
 8TE  O31  C17  C16  118.58  3.000
 8TE  C19  C18  C33  118.80  3.000
 8TE  C33  C18  C17  122.28  3.000
 8TE  C19  C18  C17  118.91  3.000
 8TE  H4   C22  H3   107.54  3.000
 8TE  H4   C22  P23  108.00  3.000
 8TE  H3   C22  P23  109.35  3.000
 8TE  H4   C22  C46  111.46  3.000
 8TE  H3   C22  C46  111.24  3.000
 8TE  P23  C22  C46  109.17  3.000
 8TE  H6   C33  H5   105.50  3.000
 8TE  H6   C33  C42  108.09  3.000
 8TE  H5   C33  C42  110.90  3.000
 8TE  H6   C33  C18  108.64  3.000
 8TE  H5   C33  C18  111.36  3.000
 8TE  C42  C33  C18  112.06  3.000
 8TE  H8   C34  H7   106.95  3.000
 8TE  H8   C34  P35  106.59  3.000
 8TE  H7   C34  P35  109.09  3.000
 8TE  H8   C34  C6   110.87  3.000
 8TE  H7   C34  C6   110.93  3.000
 8TE  P35  C34  C6   112.17  3.000
 8TE  H11  O31  C17  108.71  3.000
 8TE  C47  C42  C43  118.61  3.000
 8TE  C47  C42  C33  120.45  3.000
 8TE  C43  C42  C33  120.91  3.000
 8TE  O28  C43  C44  122.76  3.000
 8TE  C44  C43  C42  120.87  3.000
 8TE  O28  C43  C42  116.37  3.000
 8TE  C30  C44  C45  119.48  3.000
 8TE  C45  C44  C43  118.37  3.000
 8TE  C30  C44  C43  122.09  3.000
 8TE  H12  C45  C46  119.44  3.000
 8TE  H12  C45  C44  118.52  3.000
 8TE  C46  C45  C44  122.03  3.000
 8TE  C47  C46  C45  118.16  3.000
 8TE  C45  C46  C22  120.62  3.000
 8TE  C47  C46  C22  121.16  3.000
 8TE  H13  C47  C46  119.57  3.000
 8TE  H13  C47  C42  118.63  3.000
 8TE  C46  C47  C42  121.80  3.000
 8TE  H15  C48  H14  106.63  3.000
 8TE  H15  C48  C16  109.15  3.000
 8TE  H14  C48  C16  110.93  3.000
 8TE  H15  C48  C12  108.49  3.000
 8TE  H14  C48  C12  110.91  3.000
 8TE  C16  C48  C12  110.60  3.000
 8TE  H16  O41  P36  113.88  3.000
 8TE  C30  C2   C4   119.53  3.000
 8TE  C30  C2   C1   122.31  3.000
 8TE  C4   C2   C1   118.12  3.000
 8TE  C7   C3   C5   119.62  3.000
 8TE  C5   C3   C1   118.01  3.000
 8TE  C7   C3   C1   122.36  3.000
 8TE  H17  C4   C6   119.51  3.000
 8TE  H17  C4   C2   118.97  3.000
 8TE  C6   C4   C2   121.51  3.000
 8TE  H18  C5   C6   119.67  3.000
 8TE  H18  C5   C3   118.80  3.000
 8TE  C6   C5   C3   121.52  3.000
 8TE  C5   C6   C4   118.80  3.000
 8TE  C4   C6   C34  120.30  3.000
 8TE  C5   C6   C34  120.89  3.000
 8TE  H20  C7   H19  105.33  3.000
 8TE  H20  C7   C8   111.09  3.000
 8TE  H19  C7   C8   108.15  3.000
 8TE  H20  C7   C3   110.96  3.000
 8TE  H19  C7   C3   108.01  3.000
 8TE  C8   C7   C3   112.94  3.000
 8TE  C9   C8   C7   120.06  3.000
 8TE  C7   C8   C13  121.47  3.000
 8TE  C9   C8   C13  118.47  3.000
 8TE  H21  C9   C10  119.57  3.000
 8TE  H21  C9   C8   118.44  3.000
 8TE  C10  C9   C8   121.99  3.000
 8TE  C67  C10  C9   120.96  3.000
 8TE  C9   C10  C11  118.14  3.000
 8TE  C67  C10  C11  120.88  3.000
 8TE  H22  C19  C20  119.51  3.000
 8TE  H22  C19  C18  118.74  3.000
 8TE  C20  C19  C18  121.75  3.000
 8TE  C19  C20  C35  121.23  3.000
 8TE  C19  C20  C15  118.14  3.000
 8TE  C35  C20  C15  120.62  3.000
 8TE  H23  O33  C1   112.11  3.000
 8TE  O38  P35  O37  114.36  3.000
 8TE  O38  P35  O36  101.82  3.000
 8TE  O37  P35  O36  116.84  3.000
 8TE  O36  P35  C34  101.16  3.000
 8TE  O38  P35  C34  105.84  3.000
 8TE  O37  P35  C34  115.03  3.000
 8TE  H24  O36  P35  114.34  3.000
 8TE  H25  O38  P35  113.78  3.000
 8TE  H28  C67  H27  106.56  3.000
 8TE  H28  C67  P68  106.35  3.000
 8TE  H27  C67  P68  106.78  3.000
 8TE  H28  C67  C10  111.34  3.000
 8TE  H27  C67  C10  111.51  3.000
 8TE  P68  C67  C10  113.87  3.000
 8TE  O72  P68  O71  114.20  3.000
 8TE  O72  P68  O70  105.64  3.000
 8TE  O71  P68  O70  114.51  3.000
 8TE  O72  P68  C67  102.19  3.000
 8TE  O70  P68  C67  102.00  3.000
 8TE  O71  P68  C67  116.68  3.000
 8TE  H29  O70  P68  113.83  3.000
 8TE  H30  O72  P68  113.70  3.000
 8TE  O26  P23  O25  116.41  3.000
 8TE  O25  P23  O24  101.88  3.000
 8TE  O26  P23  O24  114.21  3.000
 8TE  O24  P23  C22  105.63  3.000
 8TE  O25  P23  C22  101.76  3.000
 8TE  O26  P23  C22  115.23  3.000
 8TE  H31  O24  P23  113.66  3.000
 8TE  H32  O25  P23  114.27  3.000
 8TE  H33  O28  C43  113.52  3.000
 8TE  H35  C30  H34  105.41  3.000
 8TE  H35  C30  C2   111.39  3.000
 8TE  H34  C30  C2   108.57  3.000
 8TE  H35  C30  C44  111.86  3.000
 8TE  H34  C30  C44  108.20  3.000
 8TE  C2   C30  C44  111.15  3.000
 8TE  O40  P36  O39  114.20  3.000
 8TE  O39  P36  O41  105.95  3.000
 8TE  O40  P36  O41  114.45  3.000
 8TE  O39  P36  C35  102.11  3.000
 8TE  O41  P36  C35  101.41  3.000
 8TE  O40  P36  C35  117.06  3.000
 8TE  H36  O39  P36  113.79  3.000
 8TE  H26  O51  C13  113.55  3.000
 8TE  H10  C35  H9   107.10  3.000
 8TE  H10  C35  P36  106.87  3.000
 8TE  H9   C35  P36  109.15  3.000
 8TE  H10  C35  C20  110.99  3.000
 8TE  H9   C35  C20  111.26  3.000
 8TE  P36  C35  C20  111.28  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
 8TE  CONST_02  C6   C5   C3   C1      0.00   0.0  0
 8TE  CONST_03  C6   C4   C2   C1      0.00   0.0  0
 8TE  CONST_05  C8   C9   C10  C11     0.00   0.0  0
 8TE  CONST_07  C8   C13  C12  C11     0.00   0.0  0
 8TE  CONST_08  C9   C10  C11  C12     0.00   0.0  0
 8TE  CONST_11  C9   C8   C13  C12     0.00   0.0  0
 8TE  CONST_12  C10  C11  C12  C13     0.00   0.0  0
 8TE  CONST_14  C10  C9   C8   C13     0.00   0.0  0
 8TE  CONST_16  C18  C17  C16  C15     0.00   0.0  0
 8TE  CONST_17  C18  C19  C20  C15     0.00   0.0  0
 8TE  CONST_18  C19  C20  C15  C16     0.00   0.0  0
 8TE  CONST_19  C19  C18  C17  C16     0.00   0.0  0
 8TE  CONST_20  C20  C15  C16  C17     0.00   0.0  0
 8TE  CONST_21  C20  C19  C18  C17     0.00   0.0  0
 8TE  CONST_26  C45  C44  C43  C42     0.00   0.0  0
 8TE  CONST_27  C45  C46  C47  C42     0.00   0.0  0
 8TE  CONST_28  C46  C47  C42  C43     0.00   0.0  0
 8TE  CONST_30  C46  C45  C44  C43     0.00   0.0  0
 8TE  CONST_31  C47  C42  C43  C44     0.00   0.0  0
 8TE  CONST_33  C47  C46  C45  C44     0.00   0.0  0
 8TE  CONST_35  C5   C3   C1   C2      0.00   0.0  0
 8TE  CONST_36  C5   C6   C4   C2      0.00   0.0  0
 8TE  CONST_38  C4   C6   C5   C3      0.00   0.0  0
 8TE  CONST_39  C4   C2   C1   C3      0.00   0.0  0
 8TE  CONST_41  O51  C13  C12  C11   180.00   0.0  0
 8TE  CONST_42  C67  C10  C11  C12   180.00   0.0  0
 8TE  CONST_43  O31  C17  C16  C15   180.00   0.0  0
 8TE  CONST_44  C35  C20  C15  C16   180.00   0.0  0
 8TE  CONST_45  C35  C20  C19  C18   180.00   0.0  0
 8TE  CONST_46  C42  C47  C46  C22   180.00   0.0  0
 8TE  CONST_47  C44  C45  C46  C22   180.00   0.0  0
 8TE  CONST_48  O31  C17  C18  C33     0.00   0.0  0
 8TE  CONST_49  O28  C43  C42  C33     0.00   0.0  0
 8TE  CONST_50  C3   C5   C6   C34   180.00   0.0  0
 8TE  CONST_51  C2   C4   C6   C34   180.00   0.0  0
 8TE  CONST_52  C48  C16  C17  O31     0.00   0.0  0
 8TE  CONST_53  C19  C18  C17  O31   180.00   0.0  0
 8TE  CONST_54  O28  C43  C44  C45   180.00   0.0  0
 8TE  CONST_55  O28  C43  C42  C47   180.00   0.0  0
 8TE  CONST_56  O51  C13  C12  C48     0.00   0.0  0
 8TE  CONST_57  O33  C1   C2   C4    180.00   0.0  0
 8TE  CONST_58  O33  C1   C3   C5    180.00   0.0  0
 8TE  CONST_59  O51  C13  C8   C7      0.00   0.0  0
 8TE  CONST_60  O33  C1   C3   C7      0.00   0.0  0
 8TE  CONST_61  C67  C10  C9   C8    180.00   0.0  0
 8TE  CONST_62  O51  C13  C8   C9    180.00   0.0  0
 8TE  CONST_63  C30  C2   C1   O33     0.00   0.0  0
 8TE  CONST_64  C30  C44  C43  O28     0.00   0.0  0
 8TE  CONST_65  H18  C5   C3   C1    180.00   0.0  0
 8TE  CONST_66  H17  C4   C2   C1    180.00   0.0  0
 8TE  CONST_67  H21  C9   C10  C11   180.00   0.0  0
 8TE  CONST_68  H1   C11  C12  C13   180.00   0.0  0
 8TE  CONST_69  H21  C9   C8   C13   180.00   0.0  0
 8TE  CONST_70  H22  C19  C20  C15   180.00   0.0  0
 8TE  CONST_71  H2   C15  C16  C17   180.00   0.0  0
 8TE  CONST_72  H22  C19  C18  C17   180.00   0.0  0
 8TE  CONST_73  H22  C19  C18  C33     0.00   0.0  0
 8TE  CONST_74  H13  C47  C42  C33     0.00   0.0  0
 8TE  CONST_75  H13  C47  C42  C43   180.00   0.0  0
 8TE  CONST_76  H12  C45  C44  C43   180.00   0.0  0
 8TE  CONST_77  H13  C47  C46  C45   180.00   0.0  0
 8TE  CONST_78  H12  C45  C46  C47   180.00   0.0  0
 8TE  CONST_79  H1   C11  C12  C48     0.00   0.0  0
 8TE  CONST_80  H2   C15  C16  C48     0.00   0.0  0
 8TE  CONST_81  H18  C5   C6   C4    180.00   0.0  0
 8TE  CONST_82  H17  C4   C6   C5    180.00   0.0  0
 8TE  CONST_83  H21  C9   C8   C7      0.00   0.0  0
 8TE  CONST_84  H18  C5   C3   C7      0.00   0.0  0
 8TE  CONST_85  H1   C11  C10  C9    180.00   0.0  0
 8TE  CONST_86  H2   C15  C20  C19   180.00   0.0  0
 8TE  CONST_87  H17  C4   C2   C30     0.00   0.0  0
 8TE  CONST_88  H12  C45  C44  C30     0.00   0.0  0
 8TE  Var_01    H19  C7   C3   C1    137.81  30.0  1
 8TE  Var_02    H20  C7   C3   C1     22.84  30.0  1
 8TE  Var_03    H34  C30  C2   C1   -135.10  30.0  1
 8TE  Var_04    H35  C30  C2   C1    -19.48  30.0  1
 8TE  Var_05    H14  C48  C12  C11  -129.85  30.0  1
 8TE  Var_06    H15  C48  C12  C11   -13.05  30.0  1
 8TE  Var_07    H14  C48  C12  C13    52.78  30.0  1
 8TE  Var_08    H15  C48  C12  C13   169.58  30.0  1
 8TE  Var_09    H19  C7   C8   C13  -172.01  30.0  1
 8TE  Var_10    H20  C7   C8   C13   -56.89  30.0  1
 8TE  Var_11    H14  C48  C16  C15   171.40  30.0  1
 8TE  Var_12    H15  C48  C16  C15    54.19  30.0  1
 8TE  Var_13    H14  C48  C16  C17   -11.32  30.0  1
 8TE  Var_14    H15  C48  C16  C17  -128.53  30.0  1
 8TE  Var_15    H5   C33  C18  C17    17.89  30.0  1
 8TE  Var_16    H6   C33  C18  C17   133.65  30.0  1
 8TE  Var_17    H5   C33  C42  C43   -58.32  30.0  1
 8TE  Var_18    H6   C33  C42  C43  -173.51  30.0  1
 8TE  Var_19    H34  C30  C44  C43   168.85  30.0  1
 8TE  Var_20    H35  C30  C44  C43    53.17  30.0  1
 8TE  Var_21    H34  C30  C44  C45   -14.00  30.0  1
 8TE  Var_22    H35  C30  C44  C45  -129.68  30.0  1
 8TE  Var_23    H5   C33  C42  C47   123.66  30.0  1
 8TE  Var_24    H6   C33  C42  C47     8.47  30.0  1
 8TE  Var_25    H34  C30  C2   C4     47.48  30.0  1
 8TE  Var_26    H35  C30  C2   C4    163.11  30.0  1
 8TE  Var_27    H19  C7   C3   C5    -43.10  30.0  1
 8TE  Var_28    H20  C7   C3   C5   -158.07  30.0  1
 8TE  Var_29    H19  C7   C8   C9      8.65  30.0  1
 8TE  Var_30    H20  C7   C8   C9    123.78  30.0  1
 8TE  Var_31    H5   C33  C18  C19  -163.06  30.0  1
 8TE  Var_32    H6   C33  C18  C19   -47.29  30.0  1
 8TE  Var_33    P68  C67  C10  C11    88.47  30.0  2
 8TE  Var_34    P36  C35  C20  C15   -77.68  30.0  1
 8TE  Var_35    P23  C22  C46  C45    78.49  30.0  2
 8TE  Var_36    P23  C22  C46  C47   -98.83  30.0  2
 8TE  Var_37    P35  C34  C6   C4   -105.61  30.0  1
 8TE  Var_38    P35  C34  C6   C5     73.97  30.0  1
 8TE  Var_39    P68  C67  C10  C9    -90.09  30.0  2
 8TE  Var_40    P36  C35  C20  C19   101.70  30.0  1
 8TE  Var_41    H27  C67  C10  C11   -32.44  30.0  2
 8TE  Var_42    H28  C67  C10  C11  -151.32  30.0  2
 8TE  Var_43    H9   C35  C20  C15   160.36  30.0  1
 8TE  Var_44    H10  C35  C20  C15    41.20  30.0  1
 8TE  Var_45    H3   C22  C46  C45  -160.76  30.0  2
 8TE  Var_46    H4   C22  C46  C45   -40.74  30.0  2
 8TE  Var_47    H3   C22  C46  C47    21.92  30.0  2
 8TE  Var_48    H4   C22  C46  C47   141.94  30.0  2
 8TE  Var_49    H7   C34  C6   C4     16.66  30.0  1
 8TE  Var_50    H8   C34  C6   C4    135.35  30.0  1
 8TE  Var_51    H7   C34  C6   C5   -163.75  30.0  1
 8TE  Var_52    H8   C34  C6   C5    -45.07  30.0  1
 8TE  Var_53    H27  C67  C10  C9    149.00  30.0  2
 8TE  Var_54    H28  C67  C10  C9     30.12  30.0  2
 8TE  Var_55    H9   C35  C20  C19   -20.26  30.0  1
 8TE  Var_56    H10  C35  C20  C19  -139.42  30.0  1
 8TE  Var_57    O26  P23  C22  C46   -63.58  30.0  3
 8TE  Var_58    O25  P23  C22  C46   169.53  30.0  3
 8TE  Var_59    O24  P23  C22  C46    63.48  30.0  3
 8TE  Var_60    C20  C35  P36  O41  -175.32  30.0  3
 8TE  Var_61    O37  P35  C34  C6    -62.84  30.0  3
 8TE  Var_62    O38  P35  C34  C6    169.88  30.0  3
 8TE  Var_63    O36  P35  C34  C6     64.04  30.0  3
 8TE  Var_64    O71  P68  C67  C10   177.20  30.0  2
 8TE  Var_65    O70  P68  C67  C10   -57.25  30.0  2
 8TE  Var_66    O72  P68  C67  C10    51.89  30.0  2
 8TE  Var_67    O40  P36  C35  C20    59.43  30.0  1
 8TE  Var_68    O39  P36  C35  C20   -66.05  30.0  1
 8TE  Var_69    H9   C35  P36  O41   -52.14  30.0  3
 8TE  Var_70    H10  C35  P36  O41    63.37  30.0  3
 8TE  Var_71    H7   C34  P35  O36   -59.28  30.0  1
 8TE  Var_72    H8   C34  P35  O36  -174.44  30.0  1
 8TE  Var_73    H7   C34  P35  O37   173.84  30.0  1
 8TE  Var_74    H8   C34  P35  O37    58.69  30.0  1
 8TE  Var_75    H7   C34  P35  O38    46.56  30.0  1
 8TE  Var_76    H8   C34  P35  O38   -68.59  30.0  1
 8TE  Var_77    H27  C67  P68  O70    66.27  30.0  3
 8TE  Var_78    H28  C67  P68  O70   179.77  30.0  3
 8TE  Var_79    H27  C67  P68  O71   -59.28  30.0  3
 8TE  Var_80    H28  C67  P68  O71    54.21  30.0  3
 8TE  Var_81    H27  C67  P68  O72   175.41  30.0  3
 8TE  Var_82    H28  C67  P68  O72   -71.09  30.0  3
 8TE  Var_83    H3   C22  P23  O24   -58.42  30.0  1
 8TE  Var_84    H4   C22  P23  O24  -175.17  30.0  1
 8TE  Var_85    H3   C22  P23  O25    47.63  30.0  1
 8TE  Var_86    H4   C22  P23  O25   -69.12  30.0  1
 8TE  Var_87    H3   C22  P23  O26   174.52  30.0  1
 8TE  Var_88    H4   C22  P23  O26    57.78  30.0  1
 8TE  Var_89    H9   C35  P36  O39    57.13  30.0  3
 8TE  Var_90    H10  C35  P36  O39   172.64  30.0  3
 8TE  Var_91    H9   C35  P36  O40  -177.40  30.0  3
 8TE  Var_92    H10  C35  P36  O40   -61.89  30.0  3

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
 8TE  plan-1  C15  0.020
 8TE  plan-1  C16  0.020
 8TE  plan-1  C17  0.020
 8TE  plan-1  C18  0.020
 8TE  plan-1  C33  0.020
 8TE  plan-1  O31  0.020
 8TE  plan-1  C48  0.020
 8TE  plan-1  C19  0.020
 8TE  plan-1  C20  0.020
 8TE  plan-1  H2   0.020
 8TE  plan-1  H22  0.020
 8TE  plan-1  C35  0.020
 8TE  plan-2  C22  0.020
 8TE  plan-2  C33  0.020
 8TE  plan-2  C42  0.020
 8TE  plan-2  C43  0.020
 8TE  plan-2  C44  0.020
 8TE  plan-2  C45  0.020
 8TE  plan-2  C46  0.020
 8TE  plan-2  C47  0.020
 8TE  plan-2  O28  0.020
 8TE  plan-2  C30  0.020
 8TE  plan-2  H12  0.020
 8TE  plan-2  H13  0.020
 8TE  plan-3  C1   0.020
 8TE  plan-3  C34  0.020
 8TE  plan-3  C2   0.020
 8TE  plan-3  C3   0.020
 8TE  plan-3  C4   0.020
 8TE  plan-3  C5   0.020
 8TE  plan-3  C6   0.020
 8TE  plan-3  C7   0.020
 8TE  plan-3  O33  0.020
 8TE  plan-3  C30  0.020
 8TE  plan-3  H17  0.020
 8TE  plan-3  H18  0.020
 8TE  plan-4  C11  0.020
 8TE  plan-4  C12  0.020
 8TE  plan-4  C13  0.020
 8TE  plan-4  C48  0.020
 8TE  plan-4  C7   0.020
 8TE  plan-4  C8   0.020
 8TE  plan-4  C9   0.020
 8TE  plan-4  C10  0.020
 8TE  plan-4  C67  0.020
 8TE  plan-4  H1   0.020
 8TE  plan-4  H21  0.020
 8TE  plan-4  O51  0.020

