# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:42:54 2022
#   Inital geometry file: a 237 line input string
#   Ligand name: 8-{[2,3-bis(4-hydroxyphenyl)pentanoyl]oxy}octyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H]([C@@H](C(=O)OCCCCCCCCOC(=O)C(C(CC)c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O)cc3)c4ccc(O)cc4
#
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
 7ED  7ED  '8-{[2,3-bis(4-hydroxyphenyl)pentanoyl]oxy}octyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate'  ligand  100  50  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7ED
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
 7ED  C01  C  CH3   0  -0.660   11.6422  -0.0170  -0.4559
 7ED  C02  C  CH2   0  -0.406   10.2307   0.3879  -0.8543
 7ED  C03  C  CH1   0  -0.293    9.1667  -0.0562   0.1567
 7ED  C37  C  CR6   0   0.147    9.1592  -1.5565   0.3286
 7ED  C38  C  CR16  0  -0.299    9.5289  -2.1419   1.5332
 7ED  C39  C  CR16  0  -0.372    9.5533  -3.5196   1.6981
 7ED  C40  C  CR6   0   0.335    9.1959  -4.3520   0.6421
 7ED  O8   O  OH1   0  -0.636    9.1989  -5.6987   0.7387
 7ED  C41  C  CR16  0  -0.325    8.8175  -3.7847  -0.5723
 7ED  C42  C  CR16  0  -0.301    8.8052  -2.4067  -0.7178
 7ED  C04  C  CH1   0  -0.448    7.7782   0.4579  -0.2663
 7ED  C05  C  C     0   0.620    6.6956   0.0037   0.6917
 7ED  O5   O  O2    0  -0.454    5.5395  -0.1426   0.0632
 7ED  C06  C  CH2   0  -0.167    4.3584  -0.4669   0.8111
 7ED  C07  C  CH2   0  -0.458    3.1648   0.0738   0.0528
 7ED  C08  C  CH2   0  -0.428    1.8463  -0.3664   0.6777
 7ED  C09  C  CH2   0  -0.413    0.6427   0.2561  -0.0184
 7ED  O6   O  O     0  -0.442    6.8497  -0.1580   1.8761
 7ED  C31  C  CR6   0   0.130    7.6955   1.9662  -0.3660
 7ED  C36  C  CR16  0  -0.303    7.3257   2.5761  -1.5603
 7ED  C35  C  CR16  0  -0.325    7.2454   3.9544  -1.6760
 7ED  C34  C  CR6   0   0.342    7.5360   4.7601  -0.5783
 7ED  O7   O  OH1   0  -0.632    7.4472   6.0963  -0.7333
 7ED  C33  C  CR16  0  -0.369    7.9017   4.1645   0.6267
 7ED  C32  C  CR16  0  -0.283    7.9756   2.7836   0.7251
 7ED  H1   H  HCH3  0   0.230   12.3710   0.3627  -1.1727
 7ED  H2   H  HCH3  0   0.217   11.9026   0.3865   0.5243
 7ED  H3   H  HCH3  0   0.224   11.7572  -1.1003  -0.4095
 7ED  H4   H  HCH2  0   0.235   10.1855   1.4742  -0.9592
 7ED  H5   H  HCH2  0   0.215    9.9889  -0.0207  -1.8412
 7ED  H6   H  HCH1  0   0.246    9.4210   0.3880   1.1245
 7ED  H7   H  HCR6  0   0.246    9.8082  -1.5110   2.3686
 7ED  H8   H  HCR6  0   0.266    9.8513  -3.9423   2.6512
 7ED  H9   H  HOH1  0   0.472    9.4883  -5.9699   1.6168
 7ED  H10  H  HCR6  0   0.258    8.5370  -4.4233  -1.4012
 7ED  H11  H  HCR6  0   0.249    8.5124  -1.9970  -1.6779
 7ED  H12  H  HCH1  0   0.280    7.5438   0.0528  -1.2548
 7ED  H13  H  HCH2  0   0.232    4.3005  -1.5539   0.9147
 7ED  H14  H  HCH2  0   0.234    4.4095  -0.0370   1.8126
 7ED  H15  H  HCH2  0   0.228    3.2182   1.1662   0.0312
 7ED  H16  H  HCH2  0   0.230    3.2031  -0.2653  -0.9863
 7ED  H17  H  HCH2  0   0.218    1.7696  -1.4579   0.6333
 7ED  H18  H  HCH2  0   0.218    1.8283  -0.1030   1.7405
 7ED  H19  H  HCH2  0   0.213    0.6955   1.3460   0.0758
 7ED  H20  H  HCH2  0   0.212    0.6966   0.0436  -1.0917
 7ED  H22  H  HCR6  0   0.253    7.0988   1.9632  -2.4244
 7ED  H23  H  HCR6  0   0.263    6.9575   4.4073  -2.6165
 7ED  H24  H  HOH1  0   0.474    7.6863   6.5454   0.0850
 7ED  H25  H  HCR6  0   0.271    8.1278   4.7766   1.4926
 7ED  H26  H  HCR6  0   0.256    8.2598   2.3488   1.6756
 7ED  C10  C  CH2   0  -0.413   -0.6928  -0.2356   0.5230
 7ED  C11  C  CH2   0  -0.428   -1.8826   0.3967  -0.1875
 7ED  C12  C  CH2   0  -0.463   -3.2234  -0.1096   0.3313
 7ED  C13  C  CH2   0  -0.165   -4.3712   0.4871  -0.4537
 7ED  O1   O  O2    0  -0.454   -5.5977  -0.0180   0.0924
 7ED  C14  C  C     0   0.624   -6.7125   0.1587  -0.5999
 7ED  O2   O  O     0  -0.443   -6.7653   0.7544  -1.6467
 7ED  C15  C  CH1   0  -0.449   -7.8871  -0.5399   0.0548
 7ED  C16  C  CH1   0  -0.295   -9.2152   0.1649  -0.2767
 7ED  C17  C  CH2   0  -0.407  -10.3970  -0.5616   0.3758
 7ED  C25  C  CR6   0   0.127   -7.8534  -1.9888  -0.3822
 7ED  C19  C  CR6   0   0.151   -9.1693   1.6185   0.1300
 7ED  C18  C  CH3   0  -0.660  -11.7447   0.0129  -0.0326
 7ED  C26  C  CR16  0  -0.303   -7.6404  -3.0059   0.5393
 7ED  C27  C  CR16  0  -0.371   -7.6188  -4.3387   0.1535
 7ED  C28  C  CR6   0   0.343   -7.8110  -4.6784  -1.1820
 7ED  C29  C  CR16  0  -0.323   -8.0215  -3.6683  -2.1193
 7ED  C30  C  CR16  0  -0.281   -8.0403  -2.3440  -1.7174
 7ED  C20  C  CR16  0  -0.300   -9.3834   2.6333  -0.7944
 7ED  C21  C  CR16  0  -0.372   -9.3662   3.9713  -0.4261
 7ED  C22  C  CR6   0   0.335   -9.1248   4.3241   0.8980
 7ED  C23  C  CR16  0  -0.325   -8.9012   3.3217   1.8389
 7ED  C24  C  CR16  0  -0.301   -8.9260   1.9918   1.4509
 7ED  O4   O  OH1   0  -0.632   -7.8051  -5.9533  -1.6198
 7ED  O3   O  OH1   0  -0.636   -9.0948   5.6063   1.3201
 7ED  H21  H  HCH2  0   0.212   -0.7474  -1.3248   0.4208
 7ED  H27  H  HCH2  0   0.213   -0.7548  -0.0280   1.5965
 7ED  H28  H  HCH2  0   0.219   -1.8337   1.4853  -0.0787
 7ED  H29  H  HCH2  0   0.217   -1.8068   0.1957  -1.2615
 7ED  H30  H  HCH2  0   0.229   -3.2591  -1.2001   0.2516
 7ED  H31  H  HCH2  0   0.231   -3.3264   0.1369   1.3919
 7ED  H32  H  HCH2  0   0.232   -4.3676   1.5785  -0.3860
 7ED  H33  H  HCH2  0   0.231   -4.2920   0.2182  -1.5095
 7ED  H34  H  HCH1  0   0.280   -7.7369  -0.5153   1.1383
 7ED  H35  H  HCH1  0   0.246   -9.3582   0.1244  -1.3619
 7ED  H36  H  HCH2  0   0.236  -10.3602  -1.6187   0.1024
 7ED  H37  H  HCH2  0   0.215  -10.2922  -0.5286   1.4648
 7ED  H38  H  HCH3  0   0.224  -11.8500   1.0559   0.2680
 7ED  H39  H  HCH3  0   0.217  -11.8759  -0.0320  -1.1155
 7ED  H40  H  HCH3  0   0.230  -12.5612  -0.5474   0.4237
 7ED  H41  H  HCR6  0   0.256   -7.4924  -2.7629   1.5846
 7ED  H42  H  HCR6  0   0.271   -7.4561  -5.1109   0.8970
 7ED  H43  H  HCR6  0   0.263   -8.1701  -3.9240  -3.1612
 7ED  H44  H  HCR6  0   0.254   -8.2056  -1.5784  -2.4662
 7ED  H45  H  HCR6  0   0.247   -9.5702   2.3803  -1.8312
 7ED  H46  H  HCR6  0   0.266   -9.5372   4.7379  -1.1739
 7ED  H47  H  HCR6  0   0.259   -8.7098   3.5860   2.8717
 7ED  H48  H  HCR6  0   0.249   -8.7535   1.2338   2.2068
 7ED  H49  H  HOH1  0   0.474   -7.6504  -6.5597  -0.8870
 7ED  H50  H  HOH1  0   0.472   -9.2677   6.2045   0.5848

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
 7ED  C41  C42  aromatic  1.386  0.020  1.386
 7ED  C41  C40  aromatic  1.393  0.020  1.393
 7ED  C42  C37  aromatic  1.394  0.020  1.394
 7ED  O6   C05  double    1.205  0.020  1.205
 7ED  O8   C40  single    1.350  0.020  1.350
 7ED  C40  C39  aromatic  1.391  0.020  1.391
 7ED  C06  C07  single    1.514  0.020  1.514
 7ED  C06  O5   single    1.435  0.020  1.435
 7ED  C07  C08  single    1.524  0.020  1.524
 7ED  C05  O5   single    1.324  0.020  1.324
 7ED  C05  C04  single    1.515  0.020  1.515
 7ED  C37  C03  single    1.510  0.020  1.510
 7ED  C37  C38  aromatic  1.389  0.020  1.389
 7ED  C08  C09  single    1.523  0.020  1.523
 7ED  C32  C33  aromatic  1.386  0.020  1.386
 7ED  C32  C31  aromatic  1.392  0.020  1.392
 7ED  C03  C04  single    1.540  0.020  1.540
 7ED  C03  C02  single    1.533  0.020  1.533
 7ED  C39  C38  aromatic  1.388  0.020  1.388
 7ED  C33  C34  aromatic  1.393  0.020  1.393
 7ED  C04  C31  single    1.514  0.020  1.514
 7ED  C01  C02  single    1.522  0.020  1.522
 7ED  C31  C36  aromatic  1.391  0.020  1.391
 7ED  C34  O7   single    1.348  0.020  1.348
 7ED  C34  C35  aromatic  1.392  0.020  1.392
 7ED  C36  C35  aromatic  1.385  0.020  1.385
 7ED  C01  H1   single    0.970  0.020  1.090
 7ED  C01  H2   single    0.970  0.020  1.090
 7ED  C01  H3   single    0.970  0.020  1.090
 7ED  C02  H4   single    0.970  0.020  1.090
 7ED  C02  H5   single    0.970  0.020  1.090
 7ED  C03  H6   single    0.970  0.020  1.090
 7ED  C38  H7   single    0.930  0.020  1.080
 7ED  C39  H8   single    0.930  0.020  1.080
 7ED  O8   H9   single    0.850  0.020  0.980
 7ED  C41  H10  single    0.930  0.020  1.080
 7ED  C42  H11  single    0.930  0.020  1.080
 7ED  C04  H12  single    0.970  0.020  1.090
 7ED  C06  H13  single    0.970  0.020  1.090
 7ED  C06  H14  single    0.970  0.020  1.090
 7ED  C07  H15  single    0.970  0.020  1.090
 7ED  C07  H16  single    0.970  0.020  1.090
 7ED  C08  H17  single    0.970  0.020  1.090
 7ED  C08  H18  single    0.970  0.020  1.090
 7ED  C09  H19  single    0.970  0.020  1.090
 7ED  C09  H20  single    0.970  0.020  1.090
 7ED  C36  H22  single    0.930  0.020  1.080
 7ED  C35  H23  single    0.930  0.020  1.080
 7ED  O7   H24  single    0.850  0.020  0.980
 7ED  C33  H25  single    0.930  0.020  1.080
 7ED  C32  H26  single    0.930  0.020  1.080
 7ED  C09  C10  single    1.523  0.020  1.523
 7ED  C10  C11  single    1.523  0.020  1.523
 7ED  C11  C12  single    1.524  0.020  1.524
 7ED  C12  C13  single    1.513  0.020  1.513
 7ED  C13  O1   single    1.434  0.020  1.434
 7ED  O1   C14  single    1.324  0.020  1.324
 7ED  C14  O2   double    1.206  0.020  1.206
 7ED  C14  C15  single    1.515  0.020  1.515
 7ED  C15  C16  single    1.540  0.020  1.540
 7ED  C16  C17  single    1.533  0.020  1.533
 7ED  C15  C25  single    1.514  0.020  1.514
 7ED  C16  C19  single    1.510  0.020  1.510
 7ED  C17  C18  single    1.521  0.020  1.521
 7ED  C25  C26  aromatic  1.389  0.020  1.389
 7ED  C26  C27  aromatic  1.388  0.020  1.388
 7ED  C27  C28  aromatic  1.391  0.020  1.391
 7ED  C28  C29  aromatic  1.394  0.020  1.394
 7ED  C29  C30  aromatic  1.384  0.020  1.384
 7ED  C30  C25  aromatic  1.394  0.020  1.394
 7ED  C19  C20  aromatic  1.389  0.020  1.389
 7ED  C20  C21  aromatic  1.388  0.020  1.388
 7ED  C21  C22  aromatic  1.391  0.020  1.391
 7ED  C22  C23  aromatic  1.393  0.020  1.393
 7ED  C23  C24  aromatic  1.386  0.020  1.386
 7ED  C24  C19  aromatic  1.394  0.020  1.394
 7ED  C28  O4   single    1.348  0.020  1.348
 7ED  C22  O3   single    1.350  0.020  1.350
 7ED  C10  H21  single    0.970  0.020  1.090
 7ED  C10  H27  single    0.970  0.020  1.090
 7ED  C11  H28  single    0.970  0.020  1.090
 7ED  C11  H29  single    0.970  0.020  1.090
 7ED  C12  H30  single    0.970  0.020  1.090
 7ED  C12  H31  single    0.970  0.020  1.090
 7ED  C13  H32  single    0.970  0.020  1.090
 7ED  C13  H33  single    0.970  0.020  1.090
 7ED  C15  H34  single    0.970  0.020  1.090
 7ED  C16  H35  single    0.970  0.020  1.090
 7ED  C17  H36  single    0.970  0.020  1.090
 7ED  C17  H37  single    0.970  0.020  1.090
 7ED  C18  H38  single    0.970  0.020  1.090
 7ED  C18  H39  single    0.970  0.020  1.090
 7ED  C18  H40  single    0.970  0.020  1.090
 7ED  C26  H41  single    0.930  0.020  1.080
 7ED  C27  H42  single    0.930  0.020  1.080
 7ED  C29  H43  single    0.930  0.020  1.080
 7ED  C30  H44  single    0.930  0.020  1.080
 7ED  C20  H45  single    0.930  0.020  1.080
 7ED  C21  H46  single    0.930  0.020  1.080
 7ED  C23  H47  single    0.930  0.020  1.080
 7ED  C24  H48  single    0.930  0.020  1.080
 7ED  O4   H49  single    0.850  0.020  0.980
 7ED  O3   H50  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
 7ED  H3   C01  H2   107.69  3.000
 7ED  H3   C01  H1   107.67  3.000
 7ED  H2   C01  H1   107.58  3.000
 7ED  H3   C01  C02  111.92  3.000
 7ED  H2   C01  C02  110.99  3.000
 7ED  H1   C01  C02  110.81  3.000
 7ED  H5   C02  H4   105.99  3.000
 7ED  H5   C02  C03  109.45  3.000
 7ED  H4   C02  C03  108.82  3.000
 7ED  H5   C02  C01  109.97  3.000
 7ED  H4   C02  C01  109.15  3.000
 7ED  C03  C02  C01  113.20  3.000
 7ED  H6   C03  C04  108.47  3.000
 7ED  H6   C03  C37  107.67  3.000
 7ED  C04  C03  C37  111.00  3.000
 7ED  H6   C03  C02  107.71  3.000
 7ED  C04  C03  C02  110.35  3.000
 7ED  C37  C03  C02  111.49  3.000
 7ED  C42  C37  C38  117.47  3.000
 7ED  C38  C37  C03  121.07  3.000
 7ED  C42  C37  C03  121.45  3.000
 7ED  H7   C38  C39  118.81  3.000
 7ED  H7   C38  C37  119.45  3.000
 7ED  C39  C38  C37  121.74  3.000
 7ED  H8   C39  C40  120.30  3.000
 7ED  H8   C39  C38  119.75  3.000
 7ED  C40  C39  C38  119.95  3.000
 7ED  C41  C40  O8   117.99  3.000
 7ED  O8   C40  C39  122.81  3.000
 7ED  C41  C40  C39  119.20  3.000
 7ED  H9   O8   C40  110.28  3.000
 7ED  H10  C41  C42  120.24  3.000
 7ED  H10  C41  C40  119.83  3.000
 7ED  C42  C41  C40  119.93  3.000
 7ED  H11  C42  C41  118.11  3.000
 7ED  H11  C42  C37  120.18  3.000
 7ED  C41  C42  C37  121.70  3.000
 7ED  H12  C04  C31  107.33  3.000
 7ED  H12  C04  C05  107.90  3.000
 7ED  C31  C04  C05  107.53  3.000
 7ED  H12  C04  C03  108.53  3.000
 7ED  C31  C04  C03  113.57  3.000
 7ED  C05  C04  C03  111.75  3.000
 7ED  O6   C05  O5   124.28  3.000
 7ED  O5   C05  C04  110.90  3.000
 7ED  O6   C05  C04  124.76  3.000
 7ED  C06  O5   C05  119.75  3.000
 7ED  H14  C06  H13  107.89  3.000
 7ED  H14  C06  C07  110.85  3.000
 7ED  H13  C06  C07  111.14  3.000
 7ED  H14  C06  O5   110.53  3.000
 7ED  H13  C06  O5   108.52  3.000
 7ED  C07  C06  O5   107.89  3.000
 7ED  H16  C07  H15  106.80  3.000
 7ED  H16  C07  C08  109.29  3.000
 7ED  H15  C07  C08  109.80  3.000
 7ED  H16  C07  C06  109.72  3.000
 7ED  H15  C07  C06  109.15  3.000
 7ED  C08  C07  C06  111.94  3.000
 7ED  H18  C08  H17  106.13  3.000
 7ED  H18  C08  C09  109.41  3.000
 7ED  H17  C08  C09  109.48  3.000
 7ED  H18  C08  C07  110.04  3.000
 7ED  H17  C08  C07  109.38  3.000
 7ED  C09  C08  C07  112.22  3.000
 7ED  C10  C09  H20  109.20  3.000
 7ED  C10  C09  H19  109.46  3.000
 7ED  H20  C09  H19  105.96  3.000
 7ED  C10  C09  C08  113.49  3.000
 7ED  H20  C09  C08  109.25  3.000
 7ED  H19  C09  C08  109.22  3.000
 7ED  C32  C31  C36  117.97  3.000
 7ED  C36  C31  C04  120.52  3.000
 7ED  C32  C31  C04  121.51  3.000
 7ED  H22  C36  C35  118.95  3.000
 7ED  H22  C36  C31  119.49  3.000
 7ED  C35  C36  C31  121.55  3.000
 7ED  H23  C35  C34  119.88  3.000
 7ED  H23  C35  C36  120.26  3.000
 7ED  C34  C35  C36  119.85  3.000
 7ED  C33  C34  O7   122.72  3.000
 7ED  O7   C34  C35  117.99  3.000
 7ED  C33  C34  C35  119.30  3.000
 7ED  H24  O7   C34  110.37  3.000
 7ED  H25  C33  C32  119.64  3.000
 7ED  H25  C33  C34  120.28  3.000
 7ED  C32  C33  C34  120.09  3.000
 7ED  H26  C32  C33  118.43  3.000
 7ED  H26  C32  C31  120.33  3.000
 7ED  C33  C32  C31  121.24  3.000
 7ED  H27  C10  H21  106.09  3.000
 7ED  H27  C10  C11  109.53  3.000
 7ED  H21  C10  C11  109.29  3.000
 7ED  H27  C10  C09  109.69  3.000
 7ED  H21  C10  C09  109.37  3.000
 7ED  C11  C10  C09  112.66  3.000
 7ED  H29  C11  H28  106.06  3.000
 7ED  H29  C11  C12  109.49  3.000
 7ED  H28  C11  C12  109.61  3.000
 7ED  H29  C11  C10  109.09  3.000
 7ED  H28  C11  C10  109.36  3.000
 7ED  C12  C11  C10  112.99  3.000
 7ED  H31  C12  H30  106.98  3.000
 7ED  H31  C12  C13  110.05  3.000
 7ED  H30  C12  C13  109.30  3.000
 7ED  H31  C12  C11  109.76  3.000
 7ED  H30  C12  C11  109.57  3.000
 7ED  C13  C12  C11  111.08  3.000
 7ED  H33  C13  H32  107.78  3.000
 7ED  H33  C13  O1   110.08  3.000
 7ED  H32  C13  O1   109.31  3.000
 7ED  H33  C13  C12  110.45  3.000
 7ED  H32  C13  C12  111.04  3.000
 7ED  O1   C13  C12  108.20  3.000
 7ED  C14  O1   C13  118.28  3.000
 7ED  C15  C14  O2   124.68  3.000
 7ED  C15  C14  O1   111.42  3.000
 7ED  O2   C14  O1   123.84  3.000
 7ED  H34  C15  C25  107.72  3.000
 7ED  H34  C15  C16  108.74  3.000
 7ED  C25  C15  C16  113.28  3.000
 7ED  H34  C15  C14  108.12  3.000
 7ED  C25  C15  C14  107.41  3.000
 7ED  C16  C15  C14  111.38  3.000
 7ED  H35  C16  C19  107.84  3.000
 7ED  H35  C16  C17  107.67  3.000
 7ED  C19  C16  C17  111.41  3.000
 7ED  H35  C16  C15  108.00  3.000
 7ED  C19  C16  C15  110.89  3.000
 7ED  C17  C16  C15  110.88  3.000
 7ED  H37  C17  H36  105.95  3.000
 7ED  H37  C17  C18  109.92  3.000
 7ED  H36  C17  C18  109.16  3.000
 7ED  H37  C17  C16  109.60  3.000
 7ED  H36  C17  C16  109.03  3.000
 7ED  C18  C17  C16  112.94  3.000
 7ED  C30  C25  C26  117.99  3.000
 7ED  C30  C25  C15  121.15  3.000
 7ED  C26  C25  C15  120.85  3.000
 7ED  C24  C19  C20  117.50  3.000
 7ED  C24  C19  C16  121.21  3.000
 7ED  C20  C19  C16  121.28  3.000
 7ED  H40  C18  H39  107.70  3.000
 7ED  H40  C18  H38  107.69  3.000
 7ED  H39  C18  H38  107.53  3.000
 7ED  H40  C18  C17  110.92  3.000
 7ED  H39  C18  C17  110.93  3.000
 7ED  H38  C18  C17  111.89  3.000
 7ED  H41  C26  C27  118.79  3.000
 7ED  H41  C26  C25  119.79  3.000
 7ED  C27  C26  C25  121.42  3.000
 7ED  H42  C27  C28  120.34  3.000
 7ED  H42  C27  C26  119.72  3.000
 7ED  C28  C27  C26  119.95  3.000
 7ED  O4   C28  C29  117.87  3.000
 7ED  O4   C28  C27  122.82  3.000
 7ED  C29  C28  C27  119.30  3.000
 7ED  H43  C29  C30  120.22  3.000
 7ED  H43  C29  C28  119.77  3.000
 7ED  C30  C29  C28  120.01  3.000
 7ED  H44  C30  C29  118.52  3.000
 7ED  H44  C30  C25  120.15  3.000
 7ED  C29  C30  C25  121.33  3.000
 7ED  H45  C20  C21  118.77  3.000
 7ED  H45  C20  C19  119.52  3.000
 7ED  C21  C20  C19  121.71  3.000
 7ED  H46  C21  C22  120.29  3.000
 7ED  H46  C21  C20  119.77  3.000
 7ED  C22  C21  C20  119.95  3.000
 7ED  O3   C22  C23  117.95  3.000
 7ED  O3   C22  C21  122.83  3.000
 7ED  C23  C22  C21  119.22  3.000
 7ED  H47  C23  C24  120.29  3.000
 7ED  H47  C23  C22  119.79  3.000
 7ED  C24  C23  C22  119.91  3.000
 7ED  H48  C24  C23  118.22  3.000
 7ED  H48  C24  C19  120.07  3.000
 7ED  C23  C24  C19  121.70  3.000
 7ED  H49  O4   C28  110.42  3.000
 7ED  H50  O3   C22  110.30  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
 7ED  CONST_01  C40  C41  C42  C37     0.00   0.0  0
 7ED  CONST_02  C40  C39  C38  C37     0.00   0.0  0
 7ED  CONST_03  C41  C42  C37  C38     0.00   0.0  0
 7ED  CONST_04  C41  C40  C39  C38     0.00   0.0  0
 7ED  CONST_05  C42  C41  C40  C39     0.00   0.0  0
 7ED  CONST_06  C42  C37  C38  C39     0.00   0.0  0
 7ED  CONST_07  C34  C33  C32  C31     0.00   0.0  0
 7ED  CONST_08  C34  C35  C36  C31     0.00   0.0  0
 7ED  CONST_09  C33  C32  C31  C36     0.00   0.0  0
 7ED  CONST_10  C33  C34  C35  C36     0.00   0.0  0
 7ED  CONST_11  C32  C33  C34  C35     0.00   0.0  0
 7ED  CONST_12  C32  C31  C36  C35     0.00   0.0  0
 7ED  CONST_13  C28  C27  C26  C25     0.00   0.0  0
 7ED  CONST_14  C28  C29  C30  C25     0.00   0.0  0
 7ED  CONST_15  C22  C21  C20  C19     0.00   0.0  0
 7ED  CONST_16  C22  C23  C24  C19     0.00   0.0  0
 7ED  CONST_17  C29  C30  C25  C26     0.00   0.0  0
 7ED  CONST_18  C29  C28  C27  C26     0.00   0.0  0
 7ED  CONST_19  C30  C25  C26  C27     0.00   0.0  0
 7ED  CONST_20  C30  C29  C28  C27     0.00   0.0  0
 7ED  CONST_21  C23  C24  C19  C20     0.00   0.0  0
 7ED  CONST_22  C23  C22  C21  C20     0.00   0.0  0
 7ED  CONST_23  C24  C19  C20  C21     0.00   0.0  0
 7ED  CONST_24  C24  C23  C22  C21     0.00   0.0  0
 7ED  CONST_25  C41  C42  C37  C03   180.00   0.0  0
 7ED  CONST_26  C39  C38  C37  C03   180.00   0.0  0
 7ED  CONST_27  O8   C40  C39  C38   180.00   0.0  0
 7ED  CONST_28  C42  C41  C40  O8    180.00   0.0  0
 7ED  CONST_29  C33  C32  C31  C04   180.00   0.0  0
 7ED  CONST_30  C35  C36  C31  C04   180.00   0.0  0
 7ED  CONST_31  O7   C34  C35  C36   180.00   0.0  0
 7ED  CONST_32  C32  C33  C34  O7    180.00   0.0  0
 7ED  CONST_33  C27  C26  C25  C15   180.00   0.0  0
 7ED  CONST_34  C29  C30  C25  C15   180.00   0.0  0
 7ED  CONST_35  C21  C20  C19  C16   180.00   0.0  0
 7ED  CONST_36  C23  C24  C19  C16   180.00   0.0  0
 7ED  CONST_37  O4   C28  C27  C26   180.00   0.0  0
 7ED  CONST_38  O4   C28  C29  C30   180.00   0.0  0
 7ED  CONST_39  O3   C22  C21  C20   180.00   0.0  0
 7ED  CONST_40  O3   C22  C23  C24   180.00   0.0  0
 7ED  CONST_41  H10  C41  C42  C37   180.00   0.0  0
 7ED  CONST_42  H8   C39  C38  C37   180.00   0.0  0
 7ED  CONST_43  H11  C42  C37  C38   180.00   0.0  0
 7ED  CONST_44  H7   C38  C39  C40   180.00   0.0  0
 7ED  CONST_45  H25  C33  C32  C31   180.00   0.0  0
 7ED  CONST_46  H23  C35  C36  C31   180.00   0.0  0
 7ED  CONST_47  H26  C32  C31  C36   180.00   0.0  0
 7ED  CONST_48  H22  C36  C35  C34   180.00   0.0  0
 7ED  CONST_49  H42  C27  C26  C25   180.00   0.0  0
 7ED  CONST_50  H43  C29  C30  C25   180.00   0.0  0
 7ED  CONST_51  H46  C21  C20  C19   180.00   0.0  0
 7ED  CONST_52  H47  C23  C24  C19   180.00   0.0  0
 7ED  CONST_53  H44  C30  C25  C26   180.00   0.0  0
 7ED  CONST_54  H41  C26  C27  C28   180.00   0.0  0
 7ED  CONST_55  H48  C24  C19  C20   180.00   0.0  0
 7ED  CONST_56  H45  C20  C21  C22   180.00   0.0  0
 7ED  Var_01    C07  C06  O5   C05   152.72  30.0  1
 7ED  Var_02    C08  C07  C06  O5    173.02  30.0  3
 7ED  Var_03    C09  C08  C07  C06   175.83  30.0  3
 7ED  Var_04    O6   C05  O5   C06     2.39  30.0  1
 7ED  Var_05    C10  C09  C08  C07   176.17  30.0  3
 7ED  Var_06    C11  C10  C09  C08  -179.91  30.0  3
 7ED  Var_07    C12  C11  C10  C09   178.94  30.0  3
 7ED  Var_08    C13  C12  C11  C10  -176.86  30.0  3
 7ED  Var_09    O1   C13  C12  C11  -179.42  30.0  3
 7ED  Var_10    O2   C14  O1   C13    -2.25  30.0  3
 7ED  Var_11    H1   C01  C02  C03  -177.01  30.0  3
 7ED  Var_12    H38  C18  C17  C16   -61.57  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
 7ED  chir_01  C03  C37  C04  C02  positiv
 7ED  chir_02  C04  C31  C03  C05  negativ
 7ED  chir_03  C15  C14  C16  C25  negativ
 7ED  chir_04  C16  C15  C17  C19  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
 7ED  plan-1  C03  0.020
 7ED  plan-1  C37  0.020
 7ED  plan-1  C38  0.020
 7ED  plan-1  C39  0.020
 7ED  plan-1  C40  0.020
 7ED  plan-1  O8   0.020
 7ED  plan-1  C41  0.020
 7ED  plan-1  C42  0.020
 7ED  plan-1  H7   0.020
 7ED  plan-1  H8   0.020
 7ED  plan-1  H10  0.020
 7ED  plan-1  H11  0.020
 7ED  plan-2  C04  0.020
 7ED  plan-2  C31  0.020
 7ED  plan-2  C36  0.020
 7ED  plan-2  C35  0.020
 7ED  plan-2  C34  0.020
 7ED  plan-2  O7   0.020
 7ED  plan-2  C33  0.020
 7ED  plan-2  C32  0.020
 7ED  plan-2  H22  0.020
 7ED  plan-2  H23  0.020
 7ED  plan-2  H25  0.020
 7ED  plan-2  H26  0.020
 7ED  plan-3  C15  0.020
 7ED  plan-3  C25  0.020
 7ED  plan-3  C26  0.020
 7ED  plan-3  C27  0.020
 7ED  plan-3  C28  0.020
 7ED  plan-3  C29  0.020
 7ED  plan-3  C30  0.020
 7ED  plan-3  O4   0.020
 7ED  plan-3  H41  0.020
 7ED  plan-3  H42  0.020
 7ED  plan-3  H43  0.020
 7ED  plan-3  H44  0.020
 7ED  plan-4  C16  0.020
 7ED  plan-4  C19  0.020
 7ED  plan-4  C20  0.020
 7ED  plan-4  C21  0.020
 7ED  plan-4  C22  0.020
 7ED  plan-4  C23  0.020
 7ED  plan-4  C24  0.020
 7ED  plan-4  O3   0.020
 7ED  plan-4  H45  0.020
 7ED  plan-4  H46  0.020
 7ED  plan-4  H47  0.020
 7ED  plan-4  H48  0.020
 7ED  plan-5  C04  0.020
 7ED  plan-5  C05  0.020
 7ED  plan-5  O5   0.020
 7ED  plan-5  O6   0.020
 7ED  plan-6  O1   0.020
 7ED  plan-6  C14  0.020
 7ED  plan-6  O2   0.020
 7ED  plan-6  C15  0.020

