# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 00:37:18 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: (1R,2R,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C3\C[C@@H](O)[C@@H](OCCCO)[C@H](O)C3=C
#
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
 ED9  ED9  (1R,2R,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol  ligand  85  35  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ED9
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
 ED9  O2   O  OH1   0  -0.673   -6.7123  -1.4767  -2.2035
 ED9  O3   O  OH1   0  -0.678   10.0492   0.9682  -0.2391
 ED9  C1   C  CH1   0  -0.052   -4.5218   1.1731  -0.7510
 ED9  C2   C  CH1   0  -0.008   -5.8065   0.4917  -1.2407
 ED9  C3   C  CH1   0   0.058   -5.5051  -0.9145  -1.7449
 ED9  C4   C  CH2   0  -0.537   -4.8536  -1.7585  -0.6459
 ED9  C5   C  C     0   0.097   -3.6212  -1.0845  -0.1033
 ED9  C6   C  C1    0  -0.304   -2.4473  -1.7352  -0.0250
 ED9  C7   C  C1    0  -0.364   -1.1729  -1.1793   0.3868
 ED9  C8   C  C     0   0.155   -0.0422  -1.8736   0.5947
 ED9  C9   C  CH2   0  -0.505    0.0870  -3.3705   0.5061
 ED9  C10  C  C     0   0.090   -3.8337   0.3205   0.2883
 ED9  C11  C  CH2   0  -0.433    1.2555  -3.7960  -0.3891
 ED9  C12  C  CH2   0  -0.417    2.5612  -3.0854  -0.0346
 ED9  C13  C  CT    0  -0.061    2.3942  -1.5636  -0.0268
 ED9  C14  C  CH1   0  -0.244    1.2553  -1.2301   0.9704
 ED9  C15  C  CH2   0  -0.452    1.3519   0.2757   1.1552
 ED9  C16  C  CH2   0  -0.449    2.8657   0.5537   1.0837
 ED9  C17  C  CH1   0  -0.165    3.5529  -0.7551   0.6075
 ED9  C18  C  CH3   0  -0.679    2.0701  -1.0421  -1.4282
 ED9  C19  C  C2    0  -0.588   -3.4829   0.8306   1.4676
 ED9  C20  C  CH1   0  -0.231    4.8120  -0.4788  -0.2286
 ED9  C21  C  CH3   0  -0.673    5.4616  -1.7487  -0.7748
 ED9  C22  C  CH2   0  -0.404    5.8167   0.3302   0.6043
 ED9  C23  C  CH2   0  -0.429    7.0574   0.8033  -0.1473
 ED9  C24  C  CH2   0  -0.429    7.9358   1.6935   0.7236
 ED9  C25  C  CT    0   0.202    9.2787   2.1137   0.1093
 ED9  C26  C  CH3   0  -0.666   10.0481   2.9659   1.1181
 ED9  C27  C  CH3   0  -0.666    9.0802   2.8968  -1.1820
 ED9  O1   O  OH1   0  -0.662   -3.6975   1.3609  -1.8823
 ED9  O4   O  O2    0  -0.494   -6.7237   0.3951  -0.1807
 ED9  C28  C  CH2   0  -0.138   -7.5503   1.5228  -0.0103
 ED9  C29  C  CH2   0  -0.499   -8.3776   1.3320   1.2454
 ED9  C30  C  CH2   0  -0.143   -9.3316   2.4915   1.4588
 ED9  O5   O  OH1   0  -0.673  -10.0529   2.2692   2.6514
 ED9  H1   H  HOH1  0   0.451   -6.5046  -2.3098  -2.6375
 ED9  H2   H  HOH1  0   0.439   10.1839   0.4453   0.5586
 ED9  H3   H  HCH1  0   0.230   -4.7828   2.1397  -0.2989
 ED9  H4   H  HCH1  0   0.240   -6.2293   1.0839  -2.0671
 ED9  H5   H  HCH1  0   0.219   -4.7874  -0.8195  -2.5693
 ED9  H6   H  HCH2  0   0.242   -5.5817  -1.9104   0.1581
 ED9  H7   H  HCH2  0   0.246   -4.6006  -2.7450  -1.0433
 ED9  H8   H  H     0   0.234   -2.4516  -2.7738  -0.3407
 ED9  H9   H  H     0   0.232   -1.1425  -0.1037   0.5231
 ED9  H10  H  HCH2  0   0.232    0.2697  -3.7523   1.5182
 ED9  H11  H  HCH2  0   0.243   -0.8316  -3.8476   0.1641
 ED9  H12  H  HCH2  0   0.233    1.3923  -4.8769  -0.3068
 ED9  H13  H  HCH2  0   0.222    0.9990  -3.6018  -1.4342
 ED9  H14  H  HCH2  0   0.210    2.8902  -3.4062   0.9611
 ED9  H15  H  HCH2  0   0.231    3.3388  -3.4003  -0.7314
 ED9  H16  H  HCH1  0   0.231    1.5654  -1.6946   1.9205
 ED9  H17  H  HCH2  0   0.221    0.8247   0.8047   0.3580
 ED9  H18  H  HCH2  0   0.233    0.9070   0.6044   2.0959
 ED9  H19  H  HCH2  0   0.221    3.0755   1.3681   0.3851
 ED9  H20  H  HCH2  0   0.233    3.2580   0.8694   2.0509
 ED9  H21  H  HCH1  0   0.205    3.8686  -1.3171   1.4983
 ED9  H22  H  HCH3  0   0.235    1.0809  -1.3540  -1.7652
 ED9  H23  H  HCH3  0   0.232    2.0924   0.0481  -1.4759
 ED9  H24  H  HCH3  0   0.228    2.7924  -1.4120  -2.1586
 ED9  H25  H  H     0   0.246   -3.0039   0.2346   2.2338
 ED9  H26  H  H     0   0.243   -3.6819   1.8679   1.7097
 ED9  H27  H  HCH1  0   0.204    4.5140   0.1437  -1.0831
 ED9  H28  H  HCH3  0   0.211    5.6618  -2.4665   0.0247
 ED9  H29  H  HCH3  0   0.228    4.8333  -2.2425  -1.5141
 ED9  H30  H  HCH3  0   0.234    6.4090  -1.5308  -1.2678
 ED9  H31  H  HCH2  0   0.227    5.3176   1.2129   1.0137
 ED9  H32  H  HCH2  0   0.202    6.1243  -0.2686   1.4709
 ED9  H33  H  HCH2  0   0.216    7.6445  -0.0508  -0.4910
 ED9  H34  H  HCH2  0   0.216    7.3830   2.5973   1.0010
 ED9  H35  H  HCH3  0   0.222    9.5003   3.8758   1.3674
 ED9  H36  H  HCH3  0   0.224   10.2128   2.4190   2.0502
 ED9  H37  H  HCH3  0   0.230   11.0209   3.2589   0.7192
 ED9  H38  H  HCH3  0   0.222    8.4610   3.7759  -1.0017
 ED9  H39  H  HCH3  0   0.230   10.0365   3.2401  -1.5815
 ED9  H40  H  HCH3  0   0.234    8.5906   2.2961  -1.9492
 ED9  H41  H  HOH1  0   0.454   -2.8721   1.7602  -1.5897
 ED9  H42  H  HCH2  0   0.200   -6.9585   2.4438   0.0740
 ED9  H43  H  HCH2  0   0.201   -8.2052   1.6484  -0.8842
 ED9  H44  H  HCH2  0   0.231   -8.9462   0.4006   1.1706
 ED9  H45  H  HCH2  0   0.231   -7.7113   1.2434   2.1083
 ED9  H46  H  HCH2  0   0.192   -8.7621   3.4294   1.5048
 ED9  H47  H  HCH2  0   0.193  -10.0044   2.5738   0.5949
 ED9  H48  H  HOH1  0   0.453  -10.6558   3.0072   2.7773
 ED9  H49  H  HCH2  0   0.213    6.7455   1.3439  -1.0470
 ED9  H50  H  HCH2  0   0.215    8.1412   1.1757   1.6696

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
 ED9  C11  C9   single  1.532  0.020  1.532
 ED9  C11  C12  single  1.528  0.020  1.528
 ED9  C9   C8   single  1.505  0.020  1.505
 ED9  C12  C13  single  1.531  0.020  1.531
 ED9  C26  C25  single  1.528  0.020  1.528
 ED9  C4   C3   single  1.531  0.020  1.531
 ED9  C4   C5   single  1.506  0.020  1.506
 ED9  C3   C2   single  1.524  0.020  1.524
 ED9  C3   O2   single  1.408  0.020  1.408
 ED9  C6   C5   double  1.344  0.020  1.344
 ED9  C6   C7   single  1.450  0.020  1.450
 ED9  C5   C10  single  1.474  0.020  1.474
 ED9  C18  C13  single  1.530  0.020  1.530
 ED9  C8   C7   double  1.343  0.020  1.343
 ED9  C8   C14  single  1.496  0.020  1.496
 ED9  C13  C14  single  1.550  0.020  1.550
 ED9  C13  C17  single  1.549  0.020  1.549
 ED9  C25  C27  single  1.523  0.020  1.523
 ED9  C25  C24  single  1.535  0.020  1.535
 ED9  C25  O3   single  1.424  0.020  1.424
 ED9  C28  C29  single  1.516  0.020  1.516
 ED9  C28  O4   single  1.409  0.020  1.409
 ED9  C23  C24  single  1.524  0.020  1.524
 ED9  C23  C22  single  1.526  0.020  1.526
 ED9  C29  C30  single  1.517  0.020  1.517
 ED9  C2   O4   single  1.405  0.020  1.405
 ED9  C2   C1   single  1.534  0.020  1.534
 ED9  C20  C17  single  1.536  0.020  1.536
 ED9  C20  C22  single  1.535  0.020  1.535
 ED9  C20  C21  single  1.527  0.020  1.527
 ED9  C10  C19  double  1.332  0.020  1.332
 ED9  C10  C1   single  1.510  0.020  1.510
 ED9  C14  C15  single  1.520  0.020  1.520
 ED9  C17  C16  single  1.553  0.020  1.553
 ED9  C30  O5   single  1.411  0.020  1.411
 ED9  C1   O1   single  1.412  0.020  1.412
 ED9  C15  C16  single  1.541  0.020  1.541
 ED9  O2   H1   single  0.850  0.020  0.980
 ED9  O3   H2   single  0.850  0.020  0.980
 ED9  C1   H3   single  0.970  0.020  1.090
 ED9  C2   H4   single  0.970  0.020  1.090
 ED9  C3   H5   single  0.970  0.020  1.090
 ED9  C4   H6   single  0.970  0.020  1.090
 ED9  C4   H7   single  0.970  0.020  1.090
 ED9  C6   H8   single  0.930  0.020  1.080
 ED9  C7   H9   single  0.930  0.020  1.080
 ED9  C9   H10  single  0.970  0.020  1.090
 ED9  C9   H11  single  0.970  0.020  1.090
 ED9  C11  H12  single  0.970  0.020  1.090
 ED9  C11  H13  single  0.970  0.020  1.090
 ED9  C12  H14  single  0.970  0.020  1.090
 ED9  C12  H15  single  0.970  0.020  1.090
 ED9  C14  H16  single  0.970  0.020  1.090
 ED9  C15  H17  single  0.970  0.020  1.090
 ED9  C15  H18  single  0.970  0.020  1.090
 ED9  C16  H19  single  0.970  0.020  1.090
 ED9  C16  H20  single  0.970  0.020  1.090
 ED9  C17  H21  single  0.970  0.020  1.090
 ED9  C18  H22  single  0.970  0.020  1.090
 ED9  C18  H23  single  0.970  0.020  1.090
 ED9  C18  H24  single  0.970  0.020  1.090
 ED9  C19  H25  single  0.930  0.020  1.080
 ED9  C19  H26  single  0.930  0.020  1.080
 ED9  C20  H27  single  0.970  0.020  1.090
 ED9  C21  H28  single  0.970  0.020  1.090
 ED9  C21  H29  single  0.970  0.020  1.090
 ED9  C21  H30  single  0.970  0.020  1.090
 ED9  C22  H31  single  0.970  0.020  1.090
 ED9  C22  H32  single  0.970  0.020  1.090
 ED9  C23  H33  single  0.970  0.020  1.090
 ED9  C24  H34  single  0.970  0.020  1.090
 ED9  C26  H35  single  0.970  0.020  1.090
 ED9  C26  H36  single  0.970  0.020  1.090
 ED9  C26  H37  single  0.970  0.020  1.090
 ED9  C27  H38  single  0.970  0.020  1.090
 ED9  C27  H39  single  0.970  0.020  1.090
 ED9  C27  H40  single  0.970  0.020  1.090
 ED9  O1   H41  single  0.850  0.020  0.980
 ED9  C28  H42  single  0.970  0.020  1.090
 ED9  C28  H43  single  0.970  0.020  1.090
 ED9  C29  H44  single  0.970  0.020  1.090
 ED9  C29  H45  single  0.970  0.020  1.090
 ED9  C30  H46  single  0.970  0.020  1.090
 ED9  C30  H47  single  0.970  0.020  1.090
 ED9  O5   H48  single  0.850  0.020  0.980
 ED9  C23  H49  single  0.970  0.020  1.090
 ED9  C24  H50  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 ED9  H1   O2   C3   107.91  3.000
 ED9  H2   O3   C25  108.04  3.000
 ED9  H3   C1   O1   110.57  3.000
 ED9  H3   C1   C10  108.77  3.000
 ED9  O1   C1   C10  111.13  3.000
 ED9  H3   C1   C2   108.85  3.000
 ED9  O1   C1   C2   106.98  3.000
 ED9  C10  C1   C2   110.51  3.000
 ED9  H4   C2   O4   110.64  3.000
 ED9  H4   C2   C3   108.90  3.000
 ED9  O4   C2   C3   108.38  3.000
 ED9  H4   C2   C1   108.79  3.000
 ED9  O4   C2   C1   109.65  3.000
 ED9  C3   C2   C1   110.47  3.000
 ED9  H5   C3   C4   107.98  3.000
 ED9  H5   C3   C2   107.35  3.000
 ED9  C4   C3   C2   110.81  3.000
 ED9  H5   C3   O2   110.52  3.000
 ED9  C2   C3   O2   107.85  3.000
 ED9  C4   C3   O2   112.23  3.000
 ED9  H7   C4   H6   107.19  3.000
 ED9  H7   C4   C5   110.21  3.000
 ED9  H6   C4   C5   109.98  3.000
 ED9  H7   C4   C3   109.57  3.000
 ED9  H6   C4   C3   108.69  3.000
 ED9  C5   C4   C3   111.11  3.000
 ED9  C10  C5   C6   124.87  3.000
 ED9  C10  C5   C4   113.85  3.000
 ED9  C6   C5   C4   121.27  3.000
 ED9  H8   C6   C7   116.93  3.000
 ED9  H8   C6   C5   116.27  3.000
 ED9  C7   C6   C5   126.75  3.000
 ED9  H9   C7   C8   118.01  3.000
 ED9  H9   C7   C6   116.13  3.000
 ED9  C8   C7   C6   125.85  3.000
 ED9  C14  C8   C9   111.60  3.000
 ED9  C14  C8   C7   123.13  3.000
 ED9  C9   C8   C7   125.26  3.000
 ED9  H11  C9   H10  106.10  3.000
 ED9  H11  C9   C11  109.74  3.000
 ED9  H10  C9   C11  108.39  3.000
 ED9  H11  C9   C8   112.42  3.000
 ED9  H10  C9   C8   107.82  3.000
 ED9  C11  C9   C8   112.09  3.000
 ED9  C19  C10  C5   124.21  3.000
 ED9  C19  C10  C1   120.87  3.000
 ED9  C5   C10  C1   114.90  3.000
 ED9  H13  C11  H12  106.08  3.000
 ED9  H13  C11  C12  109.84  3.000
 ED9  H12  C11  C12  109.61  3.000
 ED9  H13  C11  C9   109.28  3.000
 ED9  H12  C11  C9   109.04  3.000
 ED9  C12  C11  C9   112.76  3.000
 ED9  H15  C12  H14  106.36  3.000
 ED9  H15  C12  C13  111.60  3.000
 ED9  H14  C12  C13  108.60  3.000
 ED9  H15  C12  C11  109.07  3.000
 ED9  H14  C12  C11  109.32  3.000
 ED9  C13  C12  C11  111.73  3.000
 ED9  C18  C13  C17  110.83  3.000
 ED9  C17  C13  C14  100.01  3.000
 ED9  C18  C13  C14  111.11  3.000
 ED9  C17  C13  C12  116.07  3.000
 ED9  C14  C13  C12  107.30  3.000
 ED9  C18  C13  C12  110.93  3.000
 ED9  H16  C14  C15  107.14  3.000
 ED9  H16  C14  C13  104.90  3.000
 ED9  C15  C14  C13  104.16  3.000
 ED9  H16  C14  C8   106.21  3.000
 ED9  C15  C14  C8   120.78  3.000
 ED9  C13  C14  C8   112.52  3.000
 ED9  H18  C15  H17  106.65  3.000
 ED9  H18  C15  C16  112.72  3.000
 ED9  H17  C15  C16  110.67  3.000
 ED9  H18  C15  C14  112.16  3.000
 ED9  H17  C15  C14  111.11  3.000
 ED9  C16  C15  C14  103.62  3.000
 ED9  H20  C16  H19  106.38  3.000
 ED9  H20  C16  C17  110.90  3.000
 ED9  H19  C16  C17  110.30  3.000
 ED9  H20  C16  C15  111.38  3.000
 ED9  H19  C16  C15  110.65  3.000
 ED9  C17  C16  C15  107.28  3.000
 ED9  H21  C17  C20  107.30  3.000
 ED9  H21  C17  C16  108.02  3.000
 ED9  C20  C17  C16  112.21  3.000
 ED9  H21  C17  C13  106.24  3.000
 ED9  C16  C17  C13  103.56  3.000
 ED9  C20  C17  C13  118.95  3.000
 ED9  H24  C18  H23  107.20  3.000
 ED9  H24  C18  H22  107.24  3.000
 ED9  H23  C18  H22  106.90  3.000
 ED9  H24  C18  C13  110.92  3.000
 ED9  H23  C18  C13  112.10  3.000
 ED9  H22  C18  C13  112.19  3.000
 ED9  H26  C19  H25  116.76  3.000
 ED9  H26  C19  C10  121.07  3.000
 ED9  H25  C19  C10  122.17  3.000
 ED9  H27  C20  C22  107.51  3.000
 ED9  H27  C20  C21  107.96  3.000
 ED9  C22  C20  C21  110.72  3.000
 ED9  H27  C20  C17  107.63  3.000
 ED9  C21  C20  C17  113.18  3.000
 ED9  C22  C20  C17  109.62  3.000
 ED9  H30  C21  H29  106.57  3.000
 ED9  H30  C21  H28  107.63  3.000
 ED9  H29  C21  H28  107.73  3.000
 ED9  H30  C21  C20  111.42  3.000
 ED9  H29  C21  C20  112.00  3.000
 ED9  H28  C21  C20  111.24  3.000
 ED9  H32  C22  H31  105.82  3.000
 ED9  H32  C22  C23  109.29  3.000
 ED9  H31  C22  C23  107.77  3.000
 ED9  H32  C22  C20  108.92  3.000
 ED9  H31  C22  C20  109.25  3.000
 ED9  C23  C22  C20  115.36  3.000
 ED9  H49  C23  H33  106.30  3.000
 ED9  H49  C23  C24  110.20  3.000
 ED9  H33  C23  C24  109.08  3.000
 ED9  H49  C23  C22  109.04  3.000
 ED9  H33  C23  C22  110.47  3.000
 ED9  C24  C23  C22  111.61  3.000
 ED9  H50  C24  H34  105.39  3.000
 ED9  H50  C24  C25  108.07  3.000
 ED9  H34  C24  C25  108.48  3.000
 ED9  H50  C24  C23  108.95  3.000
 ED9  H34  C24  C23  109.63  3.000
 ED9  C25  C24  C23  115.81  3.000
 ED9  C27  C25  C26  109.79  3.000
 ED9  C27  C25  C24  111.46  3.000
 ED9  C26  C25  C24  109.20  3.000
 ED9  C24  C25  O3   110.55  3.000
 ED9  C27  C25  O3   106.06  3.000
 ED9  C26  C25  O3   109.74  3.000
 ED9  H37  C26  H36  108.16  3.000
 ED9  H37  C26  H35  107.89  3.000
 ED9  H36  C26  H35  107.35  3.000
 ED9  H37  C26  C25  110.92  3.000
 ED9  H36  C26  C25  111.08  3.000
 ED9  H35  C26  C25  111.29  3.000
 ED9  H40  C27  H39  108.00  3.000
 ED9  H40  C27  H38  107.80  3.000
 ED9  H39  C27  H38  107.72  3.000
 ED9  H40  C27  C25  111.82  3.000
 ED9  H39  C27  C25  110.96  3.000
 ED9  H38  C27  C25  110.38  3.000
 ED9  H41  O1   C1   108.19  3.000
 ED9  C28  O4   C2   114.79  3.000
 ED9  H43  C28  H42  106.63  3.000
 ED9  H43  C28  C29  110.36  3.000
 ED9  H42  C28  C29  109.64  3.000
 ED9  H43  C28  O4   110.17  3.000
 ED9  H42  C28  O4   111.38  3.000
 ED9  C29  C28  O4   108.65  3.000
 ED9  H45  C29  H44  107.56  3.000
 ED9  H45  C29  C30  109.52  3.000
 ED9  H44  C29  C30  109.49  3.000
 ED9  H45  C29  C28  109.35  3.000
 ED9  H44  C29  C28  109.53  3.000
 ED9  C30  C29  C28  111.32  3.000
 ED9  H47  C30  H46  106.66  3.000
 ED9  H47  C30  O5   111.31  3.000
 ED9  H46  C30  O5   111.36  3.000
 ED9  H47  C30  C29  109.39  3.000
 ED9  H46  C30  C29  109.43  3.000
 ED9  O5   C30  C29  108.66  3.000
 ED9  H48  O5   C30  108.08  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
 ED9  Var_01  C4   C5   C10  C1    -49.53  30.0  1
 ED9  Var_02  C10  C5   C4   C3     50.59  30.0  1
 ED9  Var_03  C12  C11  C9   C8     50.08  30.0  1
 ED9  Var_04  C13  C12  C11  C9    -53.84  30.0  1
 ED9  Var_05  C14  C8   C9   C11   -51.73  30.0  1
 ED9  Var_06  C17  C16  C15  C14    10.03  30.0  1
 ED9  Var_07  C7   C6   C5   C4    175.39  30.0  2
 ED9  Var_08  C8   C7   C6   C5    172.49  30.0  2
 ED9  Var_09  C9   C8   C7   C6     -3.38  30.0  2
 ED9  Var_10  H25  C19  C10  C1    178.95  30.0  2
 ED9  Var_11  C29  C28  O4   C2   -174.23  30.0  1
 ED9  Var_12  C23  C24  C25  O3    -57.68  30.0  3
 ED9  Var_13  C24  C23  C22  C20   175.19  30.0  2
 ED9  Var_14  C25  C24  C23  C22   174.29  30.0  3
 ED9  Var_15  C30  C29  C28  O4   -177.81  30.0  3
 ED9  Var_16  O5   C30  C29  C28  -178.91  30.0  3
 ED9  Var_17  H35  C26  C25  O3    177.31  30.0  3
 ED9  Var_18  H38  C27  C25  O3    177.81  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
 ED9  chir_01  C1   C2   C10  O1   negativ
 ED9  chir_02  C2   O4   C3   C1   positiv
 ED9  chir_03  C3   O2   C4   C2   positiv
 ED9  chir_04  C13  C12  C14  C17  negativ
 ED9  chir_05  C14  C15  C13  C8   positiv
 ED9  chir_06  C17  C16  C20  C13  positiv
 ED9  chir_07  C20  C17  C22  C21  negativ

