# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 13:26:30 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCC(CCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@H]45)[C@@H]3CC=C2C1)COC
#
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
 9Z9  9Z9  (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en  ligand  95  39  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9Z9
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
 9Z9  C01  C  CH3   0  -0.700   -3.7379  -0.9809   1.7266
 9Z9  C02  C  CR5   0  -0.033   -3.4697  -1.0232   0.2173
 9Z9  C03  C  C     0  -0.264   -4.7390  -0.6955  -0.5988
 9Z9  C04  C  C     0   0.082   -4.7969   0.8515  -0.6131
 9Z9  C05  C  CH2   0  -0.487   -3.4507   1.3638  -0.0880
 9Z9  C06  C  CR15  0  -0.196   -2.5615   0.1297  -0.2355
 9Z9  C07  C  CH1   0  -0.243   -1.1705   0.1300   0.3778
 9Z9  C08  C  CH1   0  -0.182   -0.4894  -1.2208   0.0974
 9Z9  C09  C  CH2   0  -0.451   -1.3867  -2.4115   0.4630
 9Z9  C10  C  CH2   0  -0.406   -2.7835  -2.3327  -0.1542
 9Z9  C11  C  CT    0  -0.130    0.9229  -1.3116   0.7331
 9Z9  C12  C  CH3   0  -0.675    0.8427  -1.5375   2.2513
 9Z9  C13  C  C     0   0.215    1.7043  -0.0353   0.4704
 9Z9  C14  C  C1    0  -0.331    1.1308   1.0868   0.0379
 9Z9  C15  C  CH2   0  -0.451   -0.3315   1.2631  -0.2014
 9Z9  C16  C  CH2   0  -0.549    3.1901  -0.0778   0.7239
 9Z9  C17  C  CH1   0   0.107    3.8535  -1.2539   0.0071
 9Z9  C18  C  CH2   0  -0.473    3.1646  -2.5437   0.4086
 9Z9  C19  C  CH2   0  -0.431    1.6801  -2.4835   0.0735
 9Z9  O20  O  O2    0  -0.505    5.2269  -1.3711   0.3143
 9Z9  C21  C  CH2   0  -0.131    6.0557  -0.4203  -0.3126
 9Z9  C22  C  CH2   0  -0.485    7.4976  -0.7091   0.0660
 9Z9  C23  C  CH1   0  -0.327    8.4838   0.3137  -0.5128
 9Z9  C24  C  CH2   0  -0.113    8.4427   1.5921   0.3164
 9Z9  O25  O  O2    0  -0.477    9.0326   2.6646  -0.3694
 9Z9  C26  C  CH3   0  -0.397    8.9437   3.8673   0.3468
 9Z9  C48  C  CH2   0  -0.111    9.8659  -0.3223  -0.5590
 9Z9  O49  O  O2    0  -0.476   10.8060   0.5407  -1.1399
 9Z9  C50  C  CH3   0  -0.397   12.0926  -0.0180  -1.1735
 9Z9  O72  O  O     0  -0.525   -5.8922   1.1900   0.2245
 9Z9  C73  C  CR5   0   0.541   -6.8850   0.2132   0.0352
 9Z9  C74  C  CR15  0  -0.271   -6.1123  -1.1189  -0.0632
 9Z9  C75  C  CH3   0  -0.655   -6.7985  -2.2095  -0.8700
 9Z9  C76  C  CH2   0  -0.473   -7.8692   0.2751   1.1944
 9Z9  C77  C  CH2   0  -0.430   -8.7218   1.5387   1.1585
 9Z9  C78  C  CH1   0  -0.265   -9.3731   1.7054  -0.2108
 9Z9  C79  C  CH2   0  -0.162   -8.2974   1.6121  -1.2823
 9Z9  O80  O  O2    0  -0.514   -7.5420   0.4177  -1.1907
 9Z9  C81  C  CH3   0  -0.661  -10.1359   3.0160  -0.3366
 9Z9  H1   H  HCH3  0   0.230   -4.2654  -1.8802   2.0517
 9Z9  H2   H  HCH3  0   0.237   -2.8181  -0.9341   2.3091
 9Z9  H3   H  HCH3  0   0.236   -4.3467  -0.1267   2.0231
 9Z9  H4   H  H     0   0.234   -4.5918  -1.0727  -1.6165
 9Z9  H5   H  H     0   0.220   -4.9755   1.2293  -1.6265
 9Z9  H6   H  HCH2  0   0.242   -3.0875   2.2233  -0.6534
 9Z9  H7   H  HCH2  0   0.227   -3.5265   1.6747   0.9575
 9Z9  H8   H  HCR5  0   0.212   -2.4076  -0.0177  -1.3172
 9Z9  H9   H  HCH1  0   0.215   -1.2450   0.2790   1.4614
 9Z9  H10  H  HCH1  0   0.205   -0.3385  -1.2592  -0.9926
 9Z9  H11  H  HCH2  0   0.235   -0.9146  -3.3425   0.1412
 9Z9  H12  H  HCH2  0   0.224   -1.4847  -2.4902   1.5484
 9Z9  H13  H  HCH2  0   0.222   -3.3755  -3.1936   0.1727
 9Z9  H14  H  HCH2  0   0.211   -2.7083  -2.4006  -1.2457
 9Z9  H15  H  HCH3  0   0.229    0.4755  -2.5373   2.4858
 9Z9  H16  H  HCH3  0   0.235    1.8151  -1.4356   2.7325
 9Z9  H17  H  HCH3  0   0.232    0.1778  -0.8139   2.7253
 9Z9  H18  H  H     0   0.221    1.7617   1.9506  -0.1557
 9Z9  H19  H  HCH2  0   0.223   -0.5144   1.3462  -1.2814
 9Z9  H20  H  HCH2  0   0.239   -0.6539   2.2215   0.2173
 9Z9  H21  H  HCH2  0   0.246    3.6304   0.8719   0.4108
 9Z9  H22  H  HCH2  0   0.231    3.3959  -0.1788   1.7963
 9Z9  H23  H  HCH1  0   0.193    3.7307  -1.1124  -1.0796
 9Z9  H24  H  HCH2  0   0.239    3.6207  -3.3902  -0.1111
 9Z9  H25  H  HCH2  0   0.223    3.3104  -2.7163   1.4799
 9Z9  H26  H  HCH2  0   0.237    1.2138  -3.4286   0.3600
 9Z9  H27  H  HCH2  0   0.222    1.5690  -2.4006  -1.0133
 9Z9  H28  H  HCH2  0   0.199    5.9452  -0.4775  -1.4053
 9Z9  H29  H  HCH2  0   0.198    5.7787   0.6004  -0.0215
 9Z9  H30  H  HCH2  0   0.233    7.5942  -0.7394   1.1564
 9Z9  H31  H  HCH2  0   0.241    7.7526  -1.7087  -0.2970
 9Z9  H32  H  HCH1  0   0.235    8.1756   0.5524  -1.5387
 9Z9  H33  H  HCH2  0   0.202    7.3996   1.8412   0.5635
 9Z9  H34  H  HCH2  0   0.191    8.9457   1.4147   1.2815
 9Z9  H35  H  HCH3  0   0.231    9.3864   4.6568  -0.2602
 9Z9  H36  H  HCH3  0   0.200    7.9042   4.1428   0.5659
 9Z9  H37  H  HCH3  0   0.201    9.4838   3.8217   1.3009
 9Z9  H38  H  HCH2  0   0.189   10.1714  -0.5970   0.4640
 9Z9  H39  H  HCH2  0   0.203    9.8055  -1.2628  -1.1287
 9Z9  H40  H  HCH3  0   0.201   12.4624  -0.2652  -0.1705
 9Z9  H41  H  HCH3  0   0.200   12.1312  -0.9340  -1.7767
 9Z9  H42  H  HCH3  0   0.231   12.7680   0.7131  -1.6172
 9Z9  H43  H  HCR5  0   0.245   -6.0102  -1.4836   0.9622
 9Z9  H44  H  HCH3  0   0.226   -6.2185  -3.1323  -0.8199
 9Z9  H45  H  HCH3  0   0.223   -7.7938  -2.4311  -0.4811
 9Z9  H46  H  HCH3  0   0.223   -6.8984  -1.9397  -1.9206
 9Z9  H47  H  HCH2  0   0.232   -8.5168  -0.6054   1.1313
 9Z9  H48  H  HCH2  0   0.238   -7.3247   0.1973   2.1382
 9Z9  H49  H  HCH2  0   0.234   -9.4854   1.4953   1.9390
 9Z9  H50  H  HCH2  0   0.217   -8.1027   2.4153   1.3761
 9Z9  H51  H  HCH1  0   0.222  -10.0758   0.8760  -0.3587
 9Z9  H52  H  HCH2  0   0.229   -8.7445   1.6115  -2.2789
 9Z9  H53  H  HCH2  0   0.194   -7.6458   2.4940  -1.2205
 9Z9  H54  H  HCH3  0   0.217   -9.4697   3.8742  -0.2215
 9Z9  H55  H  HCH3  0   0.228  -10.6210   3.1029  -1.3108
 9Z9  H56  H  HCH3  0   0.231  -10.9116   3.0945   0.4266

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
 9Z9  O25  C26  single  1.403  0.020  1.403
 9Z9  O25  C24  single  1.403  0.020  1.403
 9Z9  C50  O49  single  1.403  0.020  1.403
 9Z9  O49  C48  single  1.402  0.020  1.402
 9Z9  C24  C23  single  1.524  0.020  1.524
 9Z9  C48  C23  single  1.522  0.020  1.522
 9Z9  C23  C22  single  1.534  0.020  1.534
 9Z9  C22  C21  single  1.518  0.020  1.518
 9Z9  C21  O20  single  1.409  0.020  1.409
 9Z9  O20  C17  single  1.412  0.020  1.412
 9Z9  C17  C18  single  1.516  0.020  1.516
 9Z9  C17  C16  single  1.529  0.020  1.529
 9Z9  C18  C19  single  1.523  0.020  1.523
 9Z9  C16  C13  single  1.508  0.020  1.508
 9Z9  C19  C11  single  1.543  0.020  1.543
 9Z9  C13  C11  single  1.519  0.020  1.519
 9Z9  C13  C14  double  1.332  0.020  1.332
 9Z9  C11  C12  single  1.537  0.020  1.537
 9Z9  C11  C08  single  1.551  0.020  1.551
 9Z9  C14  C15  single  1.492  0.020  1.492
 9Z9  C08  C09  single  1.535  0.020  1.535
 9Z9  C08  C07  single  1.539  0.020  1.539
 9Z9  C15  C07  single  1.524  0.020  1.524
 9Z9  C09  C10  single  1.529  0.020  1.529
 9Z9  C07  C06  single  1.520  0.020  1.520
 9Z9  C10  C02  single  1.524  0.020  1.524
 9Z9  C06  C02  single  1.536  0.020  1.536
 9Z9  C06  C05  single  1.528  0.020  1.528
 9Z9  C02  C01  single  1.534  0.020  1.534
 9Z9  C02  C03  single  1.544  0.020  1.544
 9Z9  C05  C04  single  1.533  0.020  1.533
 9Z9  C03  C04  single  1.548  0.020  1.548
 9Z9  C03  C74  single  1.534  0.020  1.534
 9Z9  C04  O72  single  1.420  0.020  1.420
 9Z9  C74  C75  single  1.520  0.020  1.520
 9Z9  C74  C73  single  1.543  0.020  1.543
 9Z9  O72  C73  single  1.406  0.020  1.406
 9Z9  C73  O80  single  1.406  0.020  1.406
 9Z9  C73  C76  single  1.522  0.020  1.522
 9Z9  O80  C79  single  1.416  0.020  1.416
 9Z9  C76  C77  single  1.525  0.020  1.525
 9Z9  C79  C78  single  1.521  0.020  1.521
 9Z9  C77  C78  single  1.525  0.020  1.525
 9Z9  C78  C81  single  1.522  0.020  1.522
 9Z9  C01  H1   single  0.970  0.020  1.090
 9Z9  C01  H2   single  0.970  0.020  1.090
 9Z9  C01  H3   single  0.970  0.020  1.090
 9Z9  C03  H4   single  0.970  0.020  1.090
 9Z9  C04  H5   single  0.970  0.020  1.090
 9Z9  C05  H6   single  0.970  0.020  1.090
 9Z9  C05  H7   single  0.970  0.020  1.090
 9Z9  C06  H8   single  0.970  0.020  1.090
 9Z9  C07  H9   single  0.970  0.020  1.090
 9Z9  C08  H10  single  0.970  0.020  1.090
 9Z9  C09  H11  single  0.970  0.020  1.090
 9Z9  C09  H12  single  0.970  0.020  1.090
 9Z9  C10  H13  single  0.970  0.020  1.090
 9Z9  C10  H14  single  0.970  0.020  1.090
 9Z9  C12  H15  single  0.970  0.020  1.090
 9Z9  C12  H16  single  0.970  0.020  1.090
 9Z9  C12  H17  single  0.970  0.020  1.090
 9Z9  C14  H18  single  0.930  0.020  1.080
 9Z9  C15  H19  single  0.970  0.020  1.090
 9Z9  C15  H20  single  0.970  0.020  1.090
 9Z9  C16  H21  single  0.970  0.020  1.090
 9Z9  C16  H22  single  0.970  0.020  1.090
 9Z9  C17  H23  single  0.970  0.020  1.090
 9Z9  C18  H24  single  0.970  0.020  1.090
 9Z9  C18  H25  single  0.970  0.020  1.090
 9Z9  C19  H26  single  0.970  0.020  1.090
 9Z9  C19  H27  single  0.970  0.020  1.090
 9Z9  C21  H28  single  0.970  0.020  1.090
 9Z9  C21  H29  single  0.970  0.020  1.090
 9Z9  C22  H30  single  0.970  0.020  1.090
 9Z9  C22  H31  single  0.970  0.020  1.090
 9Z9  C23  H32  single  0.970  0.020  1.090
 9Z9  C24  H33  single  0.970  0.020  1.090
 9Z9  C24  H34  single  0.970  0.020  1.090
 9Z9  C26  H35  single  0.970  0.020  1.090
 9Z9  C26  H36  single  0.970  0.020  1.090
 9Z9  C26  H37  single  0.970  0.020  1.090
 9Z9  C48  H38  single  0.970  0.020  1.090
 9Z9  C48  H39  single  0.970  0.020  1.090
 9Z9  C50  H40  single  0.970  0.020  1.090
 9Z9  C50  H41  single  0.970  0.020  1.090
 9Z9  C50  H42  single  0.970  0.020  1.090
 9Z9  C74  H43  single  0.970  0.020  1.090
 9Z9  C75  H44  single  0.970  0.020  1.090
 9Z9  C75  H45  single  0.970  0.020  1.090
 9Z9  C75  H46  single  0.970  0.020  1.090
 9Z9  C76  H47  single  0.970  0.020  1.090
 9Z9  C76  H48  single  0.970  0.020  1.090
 9Z9  C77  H49  single  0.970  0.020  1.090
 9Z9  C77  H50  single  0.970  0.020  1.090
 9Z9  C78  H51  single  0.970  0.020  1.090
 9Z9  C79  H52  single  0.970  0.020  1.090
 9Z9  C79  H53  single  0.970  0.020  1.090
 9Z9  C81  H54  single  0.970  0.020  1.090
 9Z9  C81  H55  single  0.970  0.020  1.090
 9Z9  C81  H56  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
 9Z9  H3   C01  H2   107.00  3.000
 9Z9  H3   C01  H1   107.13  3.000
 9Z9  H2   C01  H1   106.50  3.000
 9Z9  H3   C01  C02  112.77  3.000
 9Z9  H2   C01  C02  112.31  3.000
 9Z9  H1   C01  C02  110.78  3.000
 9Z9  C10  C02  C06  107.87  3.000
 9Z9  C06  C02  C03   99.84  3.000
 9Z9  C10  C02  C03  115.06  3.000
 9Z9  C03  C02  C01  111.75  3.000
 9Z9  C06  C02  C01  111.89  3.000
 9Z9  C10  C02  C01  110.02  3.000
 9Z9  H4   C03  C74  110.48  3.000
 9Z9  H4   C03  C04  109.91  3.000
 9Z9  C74  C03  C04  104.22  3.000
 9Z9  H4   C03  C02  107.90  3.000
 9Z9  C74  C03  C02  119.53  3.000
 9Z9  C04  C03  C02  104.34  3.000
 9Z9  H5   C04  O72  109.73  3.000
 9Z9  H5   C04  C05  110.15  3.000
 9Z9  O72  C04  C05  113.31  3.000
 9Z9  H5   C04  C03  111.04  3.000
 9Z9  O72  C04  C03  105.17  3.000
 9Z9  C05  C04  C03  107.33  3.000
 9Z9  H7   C05  H6   107.13  3.000
 9Z9  H7   C05  C06  111.24  3.000
 9Z9  H6   C05  C06  113.11  3.000
 9Z9  H7   C05  C04  111.20  3.000
 9Z9  H6   C05  C04  112.21  3.000
 9Z9  C06  C05  C04  102.01  3.000
 9Z9  H8   C06  C07  105.55  3.000
 9Z9  H8   C06  C05  106.49  3.000
 9Z9  C07  C06  C05  119.55  3.000
 9Z9  H8   C06  C02  105.75  3.000
 9Z9  C05  C06  C02  103.51  3.000
 9Z9  C07  C06  C02  114.98  3.000
 9Z9  H9   C07  C15  108.18  3.000
 9Z9  H9   C07  C08  109.24  3.000
 9Z9  C15  C07  C08  109.86  3.000
 9Z9  H9   C07  C06  109.67  3.000
 9Z9  C15  C07  C06  110.52  3.000
 9Z9  C08  C07  C06  109.35  3.000
 9Z9  H10  C08  C11  106.20  3.000
 9Z9  H10  C08  C09  106.79  3.000
 9Z9  C11  C08  C09  112.90  3.000
 9Z9  H10  C08  C07  105.77  3.000
 9Z9  C09  C08  C07  112.26  3.000
 9Z9  C11  C08  C07  112.32  3.000
 9Z9  H12  C09  H11  105.67  3.000
 9Z9  H12  C09  C10  108.83  3.000
 9Z9  H11  C09  C10  108.65  3.000
 9Z9  H12  C09  C08  110.18  3.000
 9Z9  H11  C09  C08  109.77  3.000
 9Z9  C10  C09  C08  113.44  3.000
 9Z9  H14  C10  H13  106.60  3.000
 9Z9  H14  C10  C09  109.64  3.000
 9Z9  H13  C10  C09  109.45  3.000
 9Z9  H14  C10  C02  109.07  3.000
 9Z9  H13  C10  C02  111.06  3.000
 9Z9  C09  C10  C02  110.92  3.000
 9Z9  C19  C11  C13  108.16  3.000
 9Z9  C13  C11  C12  108.73  3.000
 9Z9  C19  C11  C12  109.65  3.000
 9Z9  C12  C11  C08  111.46  3.000
 9Z9  C13  C11  C08  110.37  3.000
 9Z9  C19  C11  C08  108.41  3.000
 9Z9  H17  C12  H16  106.85  3.000
 9Z9  H17  C12  H15  108.02  3.000
 9Z9  H16  C12  H15  106.93  3.000
 9Z9  H17  C12  C11  111.32  3.000
 9Z9  H16  C12  C11  112.08  3.000
 9Z9  H15  C12  C11  111.39  3.000
 9Z9  C16  C13  C14  120.16  3.000
 9Z9  C14  C13  C11  122.83  3.000
 9Z9  C16  C13  C11  117.00  3.000
 9Z9  H18  C14  C15  116.50  3.000
 9Z9  H18  C14  C13  118.51  3.000
 9Z9  C15  C14  C13  124.99  3.000
 9Z9  H20  C15  H19  105.12  3.000
 9Z9  H20  C15  C14  109.32  3.000
 9Z9  H19  C15  C14  109.26  3.000
 9Z9  H20  C15  C07  110.08  3.000
 9Z9  H19  C15  C07  109.76  3.000
 9Z9  C14  C15  C07  112.99  3.000
 9Z9  H22  C16  H21  106.54  3.000
 9Z9  H22  C16  C17  107.84  3.000
 9Z9  H21  C16  C17  111.07  3.000
 9Z9  H22  C16  C13  110.60  3.000
 9Z9  H21  C16  C13  108.93  3.000
 9Z9  C17  C16  C13  111.74  3.000
 9Z9  H23  C17  O20  109.47  3.000
 9Z9  H23  C17  C18  108.63  3.000
 9Z9  O20  C17  C18  108.28  3.000
 9Z9  H23  C17  C16  108.36  3.000
 9Z9  C18  C17  C16  109.46  3.000
 9Z9  O20  C17  C16  112.57  3.000
 9Z9  H25  C18  H24  106.72  3.000
 9Z9  H25  C18  C19  110.57  3.000
 9Z9  H24  C18  C19  109.43  3.000
 9Z9  H25  C18  C17  109.43  3.000
 9Z9  H24  C18  C17  110.08  3.000
 9Z9  C19  C18  C17  110.54  3.000
 9Z9  H27  C19  H26  106.41  3.000
 9Z9  H27  C19  C18  108.67  3.000
 9Z9  H26  C19  C18  108.92  3.000
 9Z9  H27  C19  C11  108.47  3.000
 9Z9  H26  C19  C11  109.60  3.000
 9Z9  C18  C19  C11  114.46  3.000
 9Z9  C21  O20  C17  114.80  3.000
 9Z9  H29  C21  H28  106.66  3.000
 9Z9  H29  C21  C22  110.53  3.000
 9Z9  H28  C21  C22  109.47  3.000
 9Z9  H29  C21  O20  111.18  3.000
 9Z9  H28  C21  O20  110.36  3.000
 9Z9  C22  C21  O20  108.63  3.000
 9Z9  H31  C22  H30  106.53  3.000
 9Z9  H31  C22  C23  109.53  3.000
 9Z9  H30  C22  C23  109.72  3.000
 9Z9  H31  C22  C21  108.21  3.000
 9Z9  H30  C22  C21  109.71  3.000
 9Z9  C23  C22  C21  112.93  3.000
 9Z9  H32  C23  C48  108.51  3.000
 9Z9  H32  C23  C24  108.58  3.000
 9Z9  C48  C23  C24  113.04  3.000
 9Z9  H32  C23  C22  108.49  3.000
 9Z9  C48  C23  C22  108.46  3.000
 9Z9  C24  C23  C22  109.66  3.000
 9Z9  H34  C24  H33  105.80  3.000
 9Z9  H34  C24  O25  111.04  3.000
 9Z9  H33  C24  O25  109.59  3.000
 9Z9  H34  C24  C23  109.20  3.000
 9Z9  H33  C24  C23  109.72  3.000
 9Z9  O25  C24  C23  111.33  3.000
 9Z9  C26  O25  C24  112.28  3.000
 9Z9  H37  C26  H36  107.64  3.000
 9Z9  H37  C26  H35  108.33  3.000
 9Z9  H36  C26  H35  108.31  3.000
 9Z9  H37  C26  O25  112.16  3.000
 9Z9  H36  C26  O25  112.16  3.000
 9Z9  H35  C26  O25  108.12  3.000
 9Z9  H39  C48  H38  106.41  3.000
 9Z9  H39  C48  O49  110.37  3.000
 9Z9  H38  C48  O49  110.61  3.000
 9Z9  H39  C48  C23  108.83  3.000
 9Z9  H38  C48  C23  109.12  3.000
 9Z9  O49  C48  C23  111.36  3.000
 9Z9  C50  O49  C48  112.32  3.000
 9Z9  H42  C50  H41  108.33  3.000
 9Z9  H42  C50  H40  108.33  3.000
 9Z9  H41  C50  H40  107.61  3.000
 9Z9  H42  C50  O49  108.12  3.000
 9Z9  H41  C50  O49  112.20  3.000
 9Z9  H40  C50  O49  112.14  3.000
 9Z9  C73  O72  C04  107.44  3.000
 9Z9  O80  C73  C76  110.86  3.000
 9Z9  C76  C73  C74  114.05  3.000
 9Z9  O80  C73  C74  107.70  3.000
 9Z9  C76  C73  O72  109.02  3.000
 9Z9  O80  C73  O72  110.27  3.000
 9Z9  C74  C73  O72  104.76  3.000
 9Z9  H43  C74  C75  107.50  3.000
 9Z9  H43  C74  C73  105.97  3.000
 9Z9  C75  C74  C73  115.28  3.000
 9Z9  H43  C74  C03  109.64  3.000
 9Z9  C73  C74  C03  103.43  3.000
 9Z9  C75  C74  C03  114.63  3.000
 9Z9  H46  C75  H45  108.08  3.000
 9Z9  H46  C75  H44  107.61  3.000
 9Z9  H45  C75  H44  107.26  3.000
 9Z9  H46  C75  C74  112.07  3.000
 9Z9  H45  C75  C74  111.60  3.000
 9Z9  H44  C75  C74  110.03  3.000
 9Z9  H48  C76  H47  106.70  3.000
 9Z9  H48  C76  C77  110.98  3.000
 9Z9  H47  C76  C77  109.54  3.000
 9Z9  H48  C76  C73  109.44  3.000
 9Z9  H47  C76  C73  107.81  3.000
 9Z9  C77  C76  C73  112.17  3.000
 9Z9  H50  C77  H49  106.55  3.000
 9Z9  H50  C77  C78  109.41  3.000
 9Z9  H49  C77  C78  110.31  3.000
 9Z9  H50  C77  C76  110.04  3.000
 9Z9  H49  C77  C76  109.94  3.000
 9Z9  C78  C77  C76  110.52  3.000
 9Z9  H51  C78  C81  108.59  3.000
 9Z9  H51  C78  C79  108.15  3.000
 9Z9  C81  C78  C79  110.44  3.000
 9Z9  H51  C78  C77  108.17  3.000
 9Z9  C81  C78  C77  112.48  3.000
 9Z9  C79  C78  C77  108.88  3.000
 9Z9  H53  C79  H52  107.13  3.000
 9Z9  H53  C79  O80  110.93  3.000
 9Z9  H52  C79  O80  106.07  3.000
 9Z9  H53  C79  C78  109.31  3.000
 9Z9  H52  C79  C78  110.69  3.000
 9Z9  O80  C79  C78  112.55  3.000
 9Z9  C79  O80  C73  115.36  3.000
 9Z9  H56  C81  H55  107.61  3.000
 9Z9  H56  C81  H54  107.66  3.000
 9Z9  H55  C81  H54  107.60  3.000
 9Z9  H56  C81  C78  111.14  3.000
 9Z9  H55  C81  C78  111.41  3.000
 9Z9  H54  C81  C78  111.23  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
 9Z9  Var_01  C08  C09  C10  C02   -55.36  30.0  1
 9Z9  Var_02  C13  C14  C15  C07    12.43  30.0  1
 9Z9  Var_03  C17  C18  C19  C11   -57.72  30.0  1
 9Z9  Var_04  C17  C16  C13  C11    51.94  30.0  1
 9Z9  Var_05  C15  C14  C13  C11     2.13  30.0  1
 9Z9  Var_06  C78  C79  O80  C73   -58.25  30.0  1
 9Z9  Var_07  C78  C77  C76  C73    51.88  30.0  1
 9Z9  Var_08  C22  C21  O20  C17  -177.66  30.0  1
 9Z9  Var_09  C23  C22  C21  O20  -177.26  30.0  1
 9Z9  Var_10  C24  C23  C22  C21    77.99  30.0  1
 9Z9  Var_11  O25  C24  C23  C22  -163.69  30.0  1
 9Z9  Var_12  O49  C48  C23  C22   177.15  30.0  1
 9Z9  Var_13  H35  C26  O25  C24  -177.91  30.0  3
 9Z9  Var_14  H40  C50  O49  C48   -59.54  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
 9Z9  chir_01  C02  C06  C10  C03  positiv
 9Z9  chir_02  C03  C02  C04  C74  positiv
 9Z9  chir_03  C04  O72  C03  C05  positiv
 9Z9  chir_04  C06  C05  C02  C07  positiv
 9Z9  chir_05  C07  C06  C15  C08  positiv
 9Z9  chir_06  C08  C11  C09  C07  negativ
 9Z9  chir_07  C11  C08  C13  C19  positiv
 9Z9  chir_08  C17  O20  C18  C16  negativ
 9Z9  chir_09  C73  O72  O80  C76  positiv
 9Z9  chir_10  C74  C03  C75  C73  positiv
 9Z9  chir_11  C78  C81  C77  C79  positiv

